parameters for all the 107 modified nucleosides in RNA MASS C 12.010 C* 12.010 CA 12.010 CB 12.010 CC 12.010 CK 12.010 CM 12.010 CQ 12.010 CR 12.010 CT 12.010 CZ 12.010 H 1.008 H1 1.008 H2 1.008 H4 1.008 H5 1.008 HA 1.008 HC 1.008 HC 1.008 HO 1.008 HP 1.008 N 14.010 N* 14.010 N2 14.010 N2 14.010 N3 14.010 NA 14.010 NB 14.010 NC 14.010 NT 14.010 NY 14.010 O 16.000 O2 16.000 OH 16.000 OS 16.000 P 30.970 S 32.060 S 32.060 Se 78.960 SO 32.060 SO 32.060 SS 32.060 SS 32.060 BOND C -CM 449.9 1.461 same as c -c2 C -CT 328.3 1.506 same as c -c3 C -N 478.2 1.341 same as c -n C -N* 424 1.408 same as c -na C -NA 424 1.391 same as c -na C -NC 374.6 1.358 same as c -n2 C -OH 466.4 1.328 same as c -oh C -OS 411.3 1.323 same as c -os C*-CB 418.3 1.438 same as cc-cc C*-CT 328.3 1.503 same as c2-c3 CA-C* 411.7 1.35 same as ca-cc CA-CM 411.7 1.442 same as ca-cc CA-CT 328.3 1.499 same as c2-c3 CA-H4 344.3 1.069 same as c2-ha CA-H5 344.3 1.073 same as c2-ha CA-N* 411.1 1.368 same as c2-na CA-N2 449 1.349 same as ca-nh CA-NA 411.1 1.354 same as c2-na CA-NC 492.9 1.308 same as ca-nc CA-SS 280 1.688 same as c2-ss CB-C 449.9 1.439 same as c -c2 CB-CA 411.7 1.403 same as ca-cc CB-CB 418.3 1.373 same as cc-cc CB-CM 418.3 1.394 same as cc-cc CB-NA 411.1 1.366 same as c2-na CC-CA 411.7 1.344 same as ca-cc CC-CT 328.3 1.498 same as c2-c3 CK-H5 344.3 1.071 same as c2-ha CK-NB 431.6 1.279 same as cc-nc CM-C 449.9 1.466 same as c -c2 CM-CM 418.3 1.344 same as cc-cc CM-CT 328.3 1.508 same as c2-c3 CM-CZ 625 1.35 same as c1-c2 CM-H4 344.3 1.074 same as c2-ha CM-HA 344.3 1.072 same as c2-hc CM-N 390.5 1.267 same as c2-n CM-N2 449 1.313 same as cc-nh CM-NT 486.3 1.366 same as c2-n3 CM-OH 425.4 1.346 same as c2-oh CM-OS 392.6 1.351 same as c2-os CM-SS 280 1.651 same as c2-ss CQ-CT 328.3 1.504 same as c2-c3 CQ-H5 344.3 1.075 same as c2-ha CQ-S 280 1.769 same as c2-ss CR-H5 344.3 1.07 same as c2-ha CR-N* 411.1 1.302 same as c2-na CT-C 328.3 1.54 same as c -c3 CT-CM 328.3 1.515 same as c2-c3 CT-CT 303.1 1.521 same as c3-c3 CT-H1 337.3 1.075 same as c3-hc CT-H2 337.3 1.07 same as c3-hc CT-HC 337.3 1.087 same as c3-hc CT-HP 337.3 1.081 same as c3-hc CT-N 330.6 1.445 same as c3-n CT-N* 334.7 1.466 same as c3-na CT-N2 320.6 1.462 same as c3-n3 CT-N3 293.6 1.512 same as c3-n4 CT-NT 320.6 1.454 same as c3-n3 CT-O 422.6 1.425 same as c3-o CT-OH 314.1 1.418 same as c3-oh CT-SO 225.8 1.794 same as c3-ss CZ-NY 101.4 1.136 same as c1-n1 N -C 478.2 1.36 same as c -n N -CT 330.6 1.447 same as c3-n N -H 410.2 0.998 same as hn-n N*-C 424 1.386 same as c -na N*-CA 411.1 1.377 same as c2-na N*-CB 411.1 1.359 same as c2-na N*-CK 411.1 1.371 same as c2-na N*-CM 411.1 1.372 same as c2-na N*-CT 334.7 1.467 same as c3-na N*-CZ 452 1.456 same as c1-na N*-H 406.6 0.997 same as hn-na N2-CA 449 1.363 same as ca-nh N2-CB 449 1.367 same as cc-nh N2-CK 449 1.382 same as cc-nh N2-CM 449 1.389 same as cc-nh N2-CR 449 1.334 same as cc-nh N2-CT 320.6 1.453 same as c3-n3 N2-H 394.1 0.996 same as hn-n3 N3-H 369 1.005 same as hn-n4 NA-C 424 1.389 same as c -na NA-CA 411.1 1.361 same as c2-na NA-CM 411.1 1.377 same as c2-na NA-H 406.6 0.998 same as hn-na NB-CB 431.6 1.368 same as cc-nc NB-CC 431.6 1.389 same as cc-nc NC-CA 492.9 1.296 same as ca-nc NC-CB 431.6 1.342 same as cc-nc NC-CM 431.6 1.309 same as cc-nc NC-CQ 431.6 1.319 same as cc-nc NT-H 394.1 1.002 same as hn-n3 OH-HO 369.6 0.96 same as ho-oh OS-CT 301.5 1.438 same as c3-os P -O 456.4 1.486 same as o -p4 P -OH 307.4 1.481 same as oh-p4 P -OS 311.6 1.598 same as os-p4 S -CT 225.8 1.808 same as c3-ss SO-O 398.5 1.454 same as o -ss ANGLE C -CB-CB 67.9 119.752 same as c -c2-c2 C -CM-CM 67.9 118.156 same as c -c2-c2 C -CM-CT 63.9 118.401 same as c -c2-c3 C -CM-HA 48 118.309 same as c -c2-hc C -CM-OH 70.3 116.999 Calculated with empirical approach C -CM-OS 69.9 118.744 Calculated with empirical approach C -CT-CT 63.8 111.288 same as c -c3-c3 C -CT-H1 47.2 107.918 same as c -c3-hc C -CT-HC 47.2 108.095 same as c -c3-hc C -CT-N 66.7 110.804 same as c -c3-n C -CT-NT 65.8 113.025 same as c -c3-n3 C -CT-OH 68.4 108.523 same as c -c3-oh C -N -C 67.4 128.243 same as c -n -c C -N -CT 63.9 121.248 same as c -n -c3 C -N -H 49.2 118.098 same as c -n -hn C -N*-C 64.7 124.78 same as c -na-c C -N*-CA 64.3 126.542 same as c -na-c2 C -N*-CB 64.3 126.145 same as c -na-c2 C -N*-CM 64.3 121.204 same as c -na-c2 C -N*-CT 64.7 116.471 same as c -na-c3 C -N*-CZ 65.3 124.581 Calculated with empirical approach C -NA-C 64.7 127.995 same as c -na-c C -NA-CA 64.3 125.995 same as c -na-c2 C -NA-CM 64.3 124.776 same as c -na-c2 C -NA-H 48.8 115.208 same as c -na-hn C -NC-CA 66.2 120.986 same as c -n2-c2 C -OH-HO 51.2 108.188 same as c -oh-ho C -OS-CT 63.6 117.855 same as c -os-c3 C*-CA-H4 50 129.548 same as c2-c2-ha C*-CB-C 67.9 134.425 same as c -c2-c2 C*-CB-CB 67.9 107.215 same as cc-cc-cc C*-CM-N 68.8 117.785 same as c2-c2-n C*-CM-NT 70.3 116.153 same as c2-c2-n3 C*-CT-H1 47 109.169 same as c2-c3-hc C*-CT-NT 66.5 110.932 same as c2-c3-n3 C*-CZ-NY 63.1 178.082 same as c2-c1-n1 CA-C*-CB 67.7 105.741 same as ca-cc-cc CA-C*-CM 67.7 122.327 same as ca-cc-cc CA-C*-CT 64.3 127.527 same as c2-c2-c3 CA-C*-CZ 70.3 124.751 same as c1-c2-c2 CA-CB-CB 67.7 115.919 same as ca-cc-cc CA-CM-C 67.9 125.271 same as c -c2-c2 CA-CM-CM 67.7 115.169 same as ca-cc-cc CA-CM-CT 64.3 122.722 same as c2-c2-c3 CA-CM-HA 50.3 122.688 same as c2-c2-hc CA-CT-CT 63.7 113.392 same as c2-c3-c3 CA-CT-HC 47 109.45 same as c2-c3-hc CA-N*-C 64.3 132.609 same as c -na-c2 CA-N*-CB 67.8 108.366 same as c2-na-c2 CA-N*-CM 67.8 120.75 same as c2-na-c2 CA-N*-CT 64.2 119.96 same as c2-na-c3 CA-N*-CZ 64.3 111.962 same as c1-na-c2 CA-N*-H 47.6 114.147 same as c2-na-hn CA-N2-CB 66.2 113.215 same as c2-n3-c2 CA-N2-CM 66.2 113.099 same as c2-n3-c2 CA-N2-CT 62.8 122.547 Calculated with empirical approach CA-N2-H 49.1 117.245 same as c2-n3-hn CA-NA-C 64.3 128.333 same as c -na-c2 CA-NA-H 47.6 118.502 same as c2-na-hn CA-NC-CA 70.7 121.585 same as ca-nc-ca CA-NC-CB 69.4 113.303 Calculated with empirical approach CA-NC-CM 69.4 120.184 Calculated with empirical approach CA-NC-CQ 69.4 119.245 Calculated with empirical approach CB-C -N* 69.5 110.71 Calculated with empirical approach CB-C -NA 69.5 110.155 Calculated with empirical approach CB-C -O 72.8 129.32 same as c2-c -o CB-C*-CM 67.9 132.139 same as cc-cc-cc CB-C*-CT 64.3 126.643 same as c2-c2-c3 CB-C*-CZ 70.3 128.833 same as c1-c2-c2 CB-CA-N* 69.8 123.497 same as c2-c2-na CB-CA-N2 68.6 123.17 same as cc-cc-nh CB-CA-NC 70 118.125 same as cc-cc-nc CB-CB-NA 69.8 124.672 same as c2-c2-na CB-CB-NC 70 127.345 same as cc-cc-nc CB-CM-N2 68.6 119.001 same as cc-cc-nh CB-N*-CA 67.8 105.097 same as c2-na-c2 CB-N*-CT 64.2 125.988 same as c2-na-c3 CB-N2-CB 66.2 115.425 same as c2-n3-c2 CB-NA-CB 67.8 116.767 same as c2-na-c2 CB-NA-H 47.6 121.617 same as c2-na-hn CB-NB-CC 68.6 105.102 same as cc-nc-cc CC-CA-CT 64.3 130.998 same as c2-c2-c3 CC-CA-H4 50 133.317 same as c2-c2-ha CC-CT-HC 47 110.77 same as c2-c3-hc CK-N*-CB 67.8 105.58 same as c2-na-c2 CK-N2-CB 66.2 104.888 same as c2-n3-c2 CK-NB-CB 68.6 104.389 same as cc-nc-cc CM-C -H4 48.6 114.417 same as c2-c -ha CM-C -N* 69.5 116.519 Calculated with empirical approach CM-C -NA 69.5 114.66 Calculated with empirical approach CM-C -O 72.8 124.464 same as c2-c -o CM-CB-CB 67.9 118.38 same as cc-cc-cc CM-CM-C 67.9 119.526 same as c -c2-c2 CM-CM-CM 67.9 118.338 same as cc-cc-cc CM-CM-CT 64.3 123.823 same as c2-c2-c3 CM-CM-H4 50 121.179 same as c2-c2-ha CM-CM-HA 50.3 121.757 same as c2-c2-hc CM-CM-N* 69.8 123.807 same as c2-c2-na CM-CM-NA 69.8 122.685 same as c2-c2-na CM-CM-OH 71.6 123.631 same as c2-c2-oh CM-CM-OS 71.2 121.959 same as c2-c2-os CM-CT-C 64.6 115.312 same as c -c3-c2 CM-CT-H1 47 108.557 same as c2-c3-hc CM-CT-HC 47 110.517 same as c2-c3-hc CM-CT-NT 66.5 111.174 same as c2-c3-n3 CM-CT-OH 68.3 108.954 same as c2-c3-oh CM-N -H 47.4 111.586 same as c2-n -hn CM-N*-CT 64.2 121.766 same as c2-na-c3 CM-N2-CA 66.2 120.796 same as c2-n3-c2 CM-N2-CT 62.8 120.12 Calculated with empirical approach CM-N2-H 49.1 119.208 same as c2-n3-hn CM-NA-H 47.6 120.094 same as c2-na-hn CM-NT-H 49.1 118.201 same as c2-n3-hn CM-OH-HO 49.9 107.839 same as c2-oh-ho CM-OS-CT 64.2 116.978 same as c2-os-c3 CQ-CT-HC 47 110.085 same as c2-c3-hc CQ-NC-CB 68.6 111.637 same as cc-nc-cc CQ-S -CT 63.4 102.43 same as c2-ss-c3 CR-N*-CB 67.8 107.049 same as c2-na-c2 CR-N*-CT 64.2 126.963 same as c2-na-c3 CR-N2-CB 66.2 107.528 same as c2-n3-c2 CT-C -N 67.9 115.172 same as c3-c -n CT-C -O 68 119.758 same as c3-c -o CT-C -OH 69.8 111.96 same as c3-c -oh CT-C -OS 69.3 113.272 same as c3-c -os CT-CC-CA 64.3 129.279 same as c2-c2-c3 CT-CM-C 63.9 117.874 same as c -c2-c3 CT-CM-CM 64.3 122.22 same as c2-c2-c3 CT-CM-CT 62.7 113.969 same as c3-c2-c3 CT-CM-HA 45.1 116.61 same as c3-c2-hc CT-CT-C 63.8 110.417 same as c -c3-c3 CT-CT-CM 63.7 109.377 same as c2-c3-c3 CT-CT-CT 63.2 105.752 same as c3-c3-c3 CT-CT-H1 46.4 110.67 same as c3-c3-hc CT-CT-H2 46.4 109.666 same as c3-c3-hc CT-CT-HC 46.4 109.769 same as c3-c3-hc CT-CT-HP 46.4 110.152 same as c3-c3-hc CT-CT-N 65.9 110.32 same as c3-c3-n CT-CT-N* 65.8 112.236 same as c3-c3-na CT-CT-N2 66.2 112.279 same as c3-c3-n3 CT-CT-N3 66 110.5 same as c3-c3-n4 CT-CT-NT 66.2 111.327 same as c3-c3-n3 CT-CT-O 62.6 111.463 Calculated with empirical approach CT-CT-OH 67.7 110.138 same as c3-c3-oh CT-CT-SO 61.1 112.92 same as c3-c3-ss CT-N -C 63.9 121.924 same as c -n -c3 CT-N -CT 64 117.506 same as c3-n -c3 CT-N -H 46 117.716 same as c3-n -hn CT-N*-C 64.7 117.091 same as c -na-c3 CT-N*-CA 64.2 122.257 same as c2-na-c3 CT-N*-CB 64.2 126.341 same as c2-na-c3 CT-N*-CK 64.2 128.013 same as c2-na-c3 CT-N*-CM 64.2 121.182 same as c2-na-c3 CT-N2-CA 62.82 121.562 Calculated with empirical approach CT-N2-CB 62.82 125.878 Calculated with empirical approach CT-N2-CK 62.82 124.774 Calculated with empirical approach CT-N2-CM 62.82 119.952 Calculated with empirical approach CT-N2-CR 62.82 127.042 Calculated with empirical approach CT-N2-CT 64 119.295 same as c3-n3-c3 CT-N3-H 46.2 113.745 same as c3-n4-hn CT-NT-CT 64 114.333 same as c3-n3-c3 CT-NT-H 47.1 108.58 same as c3-n3-hn CT-OH-HO 47.1 109.342 same as c3-oh-ho CT-OS-CT 62.1 109.128 same as c3-os-c3 CT-SO-O 64.7 104.221 same as c3-ss-o CZ-CM-CT 65.1 130.435 same as c1-c2-c3 H -N -CT 46 112.206 same as c3-n -hn H -N -H 39.7 118.563 same as hn-n -hn H -N*-C 48.8 111.204 same as c -na-hn H -N2-CM 49.1 126.806 same as c2-n3-hn H -N2-CT 47.1 118.205 same as c3-n3-hn H -N2-H 41.3 116.831 same as hn-n3-hn H -N3-H 40.5 108.75 same as hn-n4-hn H -NT-H 41.3 107.467 same as hn-n3-hn H1-CT-C 47.2 108.094 same as c -c3-hc H1-CT-CM 47 110.537 same as c2-c3-hc H1-CT-H1 39.4 113.664 same as hc-c3-hc H1-CT-NT 49.4 110.495 same as hc-c3-n3 H1-CT-O 47.5 104.387 Calculated with empirical approach H1-CT-SO 42.5 107.041 same as hc-c3-ss H4-C -O 54.3 119.649 same as ha-c -o HA-CM-CM 50.3 117.77 same as c2-c2-hc HC-CT-C 47.2 107.749 same as c -c3-hc HC-CT-HC 39.4 107.737 same as hc-c3-hc HP-CT-C 47.2 108.911 same as c -c3-hc HP-CT-N3 49 107.076 same as hc-c3-n4 N -C -CT 67.9 114.253 same as c3-c -n N -C -N 75.4 115.304 same as n -c -n N -C -O 75.8 124.558 same as n -c -o N -C -OS 74.7 111.536 same as n -c -os N -CT-C 66.7 109.408 same as c -c3-n N -CT-CT 65.9 112.11 same as c3-c3-n N -CT-H1 49.8 109.138 same as hc-c3-n N -CT-H2 49.8 106.666 same as hc-c3-n N*-C -CM 69.5 114.803 Calculated with empirical approach N*-C -CT 65.1 120.292 Calculated with empirical approach N*-C -N 73.4 117.512 Calculated with empirical approach N*-C -N* 73.2 116.628 same as na-c -na N*-C -NA 73.2 114.609 same as na-c -na N*-C -NC 70.7 117.525 same as n2-c -na N*-C -O 75 120.653 same as na-c -o N*-CA-C* 69.8 109.929 same as c2-c2-na N*-CA-CC 69.8 105.093 same as c2-c2-na N*-CA-CM 69.8 116.251 same as c2-c2-na N*-CA-CT 65 124.051 same as c3-c2-na N*-CA-H4 51.2 120.546 same as ha-c2-na N*-CA-H5 51.2 115.182 same as ha-c2-na N*-CA-N2 73.1 117.056 Calculated with empirical approach N*-CA-NA 73.7 115.204 same as na-c2-na N*-CA-NC 71.7 120.896 same as n2-c2-na N*-CA-SS 67.3 123.87 Calculated with empirical approach N*-CB-C 69.9 132.296 Calculated with empirical approach N*-CB-CB 69.8 106.389 same as c2-c2-na N*-CB-N2 73.1 121.326 Calculated with empirical approach N*-CB-NA 73.7 119.604 same as na-c2-na N*-CB-NB 71.7 113.548 same as n2-c2-na N*-CB-NC 71.7 126.376 same as n2-c2-na N*-CK-H5 51.2 120.837 same as ha-c2-na N*-CK-NB 71.7 113.974 same as n2-c2-na N*-CM-CM 69.8 123.348 same as c2-c2-na N*-CM-H4 51.2 115.464 same as ha-c2-na N*-CM-N2 73.1 125.428 Calculated with empirical approach N*-CR-H5 51.2 124.742 same as ha-c2-na N*-CT-CT 65.8 112.478 same as c3-c3-na N*-CT-H1 49.9 109.200 same as hc-c3-na N*-CT-H2 49.9 106.725 same as hc-c3-na N*-CZ-CM 58.0 101.033 Calculated with empirical approach N2-CA-CM 68.6 119.522 same as cc-cc-nh N2-CA-H5 52.4 114.778 same as ha-c2-n3 N2-CA-N2 71.4 122.988 same as nh-ca-nh N2-CA-NC 72.8 119.707 same as nc-ca-nh N2-CB-CB 68.6 111.443 same as cc-cc-nh N2-CB-N2 72.9 129.382 same as nh-cc-nh N2-CB-NA 73.1 128.124 Calculated with empirical approach N2-CB-NC 73.9 125.224 same as nc-cc-nh N2-CK-H5 52.4 120.604 same as ha-c2-n3 N2-CK-NB 73.9 113.552 same as nc-cc-nh N2-CM-CM 68.6 120.814 same as cc-cc-nh N2-CM-CT 64.0 118.664 Calculated with empirical approach N2-CM-CZ 72.6 110.899 Calculated with empirical approach N2-CM-H4 52.4 115.297 same as ha-c2-n3 N2-CM-N2 72.9 121.999 same as nh-cc-nh N2-CR-H5 52.4 124.126 same as ha-c2-n3 N2-CR-N* 73.1 111.132 Calculated with empirical approach N2-CT-CM 66.5 109.167 same as c2-c3-n3 N2-CT-H1 49.4 109.939 same as hc-c3-n3 N2-CT-H2 49.4 106.641 same as hc-c3-n3 N3-CT-C 65.8 103.903 same as c -c3-n4 NA-C -CM 69.5 113.814 Calculated with empirical approach NA-C -N* 73.2 114.584 same as na-c -na NA-C -NA 73.2 113.292 same as na-c -na NA-C -O 75 120.4 same as na-c -o NA-CA-H5 51.2 115.499 same as ha-c2-na NA-CA-N2 73.1 116.58 Calculated with empirical approach NA-CA-NC 71.7 123.606 same as n2-c2-na NA-CM-CM 69.8 113.787 same as c2-c2-na NA-CM-H4 51.2 114.801 same as ha-c2-na NA-CM-SS 67.3 121.317 Calculated with empirical approach NB-CB-C 69.9 129.532 Calculated with empirical approach NB-CB-CA 70 133.697 same as cc-cc-nc NB-CB-CB 70 110.347 same as cc-cc-nc NB-CB-CM 70 130.677 same as cc-cc-nc NB-CB-N2 73.9 125.277 same as nc-cc-nh NB-CB-NA 71.7 126.473 same as n2-c2-na NB-CC-CA 70 111.16 same as cc-cc-nc NB-CC-CT 67.1 119.56 same as c3-c2-n2 NB-CK-H5 52.4 125.355 same as ha-c2-n2 NC-CA-CM 70 123.131 same as cc-cc-nc NC-CA-H5 52.4 119.04 same as ha-c2-n2 NC-CA-N* 71.7 120.467 same as n2-c2-na NC-CA-N2 72.8 117.38 same as nc-ca-nh NC-CM-CM 70 121.999 same as cc-cc-nc NC-CM-N2 73.9 117.514 same as nc-cc-nh NC-CQ-CT 67.1 116.471 same as c3-c2-n2 NC-CQ-H5 52.4 115.729 same as ha-c2-n2 NC-CQ-NC 68.1 128.357 same as ne-ce-ne NC-CQ-S 62.9 115.932 same as n2-c2-ss NT-CM-N 71.8 126.003 Calculated with empirical approach NT-CT-C 65.8 111.158 same as c -c3-n3 NT-CT-CM 66.5 112.158 same as c2-c3-n3 NT-CT-CT 66.2 110.347 same as c3-c3-n3 NT-CT-H1 49.4 110.604 same as hc-c3-n3 O -C -CM 72.8 125.59 same as c2-c -o O -C -CT 68 124.332 same as c3-c -o O -C -N 75.8 123.095 same as n -c -o O -C -N* 75 121.589 same as na-c -o O -C -NA 75 120.66 same as na-c -o O -C -NC 73 124.468 same as n2-c -o O -C -O 79.1 129.526 same as o -c -o O -C -OS 76.2 123.174 same as o -c -os O -P -O 45.1 119.572 same as o -p4-o O -P -OS 43.1 108.424 same as o -p4-os O -SO-O 69.8 114.173 same as o -ss-o O2-P -O2 45.1 109.01 same as o -p4-o O2-P -OS 43.1 110.621 same as o -p4-os OH-C -O 77.4 122.841 same as o -c -oh OH-CT-C 68.4 109.600 same as c -c3-oh OH-CT-CM 68.3 115.74 same as c2-c3-oh OH-CT-H1 51.1 106.533 same as hc-c3-oh OH-P -O2 42.9 107.128 same as o -p4-oh OS-C -O 76.2 122.845 same as o -c -os OS-CT-C 68 114.581 same as c -c3-os OS-CT-CM 68.3 109.391 same as c2-c3-os OS-CT-CT 67.8 108.741 same as c3-c3-os OS-CT-H1 50.9 108.435 same as hc-c3-os OS-CT-H2 50.9 112.501 same as hc-c3-os OS-CT-N 70.1 109.384 Calculated with empirical approach OS-CT-N* 71.2 109.378 same as na-c3-os OS-CT-N2 70.3 109.387 Calculated with empirical approach OS-CT-OS 71.7 106.852 same as os-c3-os OS-P -OH 72.2 122.468 Calculated with empirical approach P -OH-HO 55.3 106.135 same as ho-oh-p4 P -OS-CT 77.6 120.465 same as c3-os-p4 S -CT-H1 42.5 109.385 same as hc-c3-ss SS-CA-NA 67.3 120.526 Calculated with empirical approach SS-CA-NC 62.9 121.654 same as n2-c2-ss SS-CM-CM 63.9 124.896 same as c2-c2-ss DIHE C -CB-C*-CM 1 6.650 180.000 2.000 same as X -c2-c2-X C -CB-C*-CT 1 6.650 180.000 2.000 same as X -c2-c2-X C -CB-C*-CZ 1 6.650 180.000 2.000 same as X -c2-c2-X C -CB-CB-NA 1 6.650 180.000 2.000 same as X -c2-c2-X C -CB-CB-NC 1 6.650 180.000 2.000 same as X -c2-c2-X C -CB-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X C -CM-CM-H4 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CM-N* 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CM-N* 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CM-NA 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CM-NA 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CM-NA 1 6.650 180.000 2.000 same as X -c2-c2-X C -CM-CT-C 1 0.300 0.000 3.000 same as X -c2-c3-X C -CM-CT-H1 1 0.156 0.000 3.000 same as X -c2-c3-X C -CM-CT-HC 1 0.156 0.000 3.000 same as X -c2-c3-X C -CM-CT-NT 1 0.300 0.000 3.000 same as X -c2-c3-X C -CM-CT-OH 1 0.000 0.000 2.000 same as X -c2-c3-X C -CM-OH-HO 1 1.050 180.000 2.000 same as X -c2-oh-X C -CM-OS-CT 1 1.050 180.000 2.000 same as X -c2-os-X C -CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-N -C 1 0.300 0.000 3.000 same as X -c3-n -X C -CT-N -H 1 0.156 0.000 3.000 same as X -c3-n -X C -CT-NT-H 1 0.300 0.000 3.000 same as X -c3-n3-X C -CT-OH-HO 1 0.167 0.000 3.000 same as X -c3-oh-X C -N -C -CT 1 2.500 180.000 2.000 same as X -c -n -X C -N -C -O 1 2.500 180.000 2.000 same as X -c -n -X C -N -CT-C 1 0.000 0.000 2.000 same as X -c3-n -X C -N -CT-CT 1 0.000 0.000 2.000 same as X -c3-n -X C -N -CT-H1 1 0.156 0.000 3.000 same as X -c3-n -X C -N -CT-H2 1 0.156 0.000 3.000 same as X -c3-n -X C -N*-C -CM 1 1.450 180.000 2.000 same as X -c -na-X C -N*-C -N* 1 0.350 180.000 4.000 same as X -c -na-X C -N*-C -NA 1 0.350 180.000 4.000 same as X -c -na-X C -N*-C -O 1 1.450 180.000 2.000 same as X -c -na-X C -N*-CA-CC 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-CM 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-CT 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-H4 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-H5 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-N2 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CB-N2 1 2.000 180.000 2.000 same as X -c2-na-X C -N*-CB-NA 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CB-NB 1 2.000 180.000 2.000 same as X -c2-na-X C -N*-CM-CM 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CM-N2 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CT-CT 1 0.000 0.000 2.000 same as X -c3-na-X C -N*-CT-H1 1 0.000 0.000 2.000 same as X -c3-na-X C -N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X C -N*-CZ-CM 1 0.000 180.000 2.000 same as X -c1-na-X C -NA-C -CM 1 2.000 180.000 2.000 same as X -c -na-X C -NA-C -N* 1 0.350 180.000 4.000 same as X -c -na-X C -NA-C -NA 1 2.000 180.000 2.000 same as X -c -na-X C -NA-C -O 1 2.000 180.000 2.000 same as X -c -na-X C -NA-CA-H5 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CA-N2 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CM-CM 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CM-SS 1 0.625 180.000 2.000 same as X -c2-na-X C -NC-CA-CM 1 4.150 180.000 2.000 same as X -c2-n2-X C -NC-CA-N* 1 4.150 180.000 2.000 same as X -c2-n2-X C -NC-CA-N2 1 4.150 180.000 2.000 same as X -c2-n2-X C -OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X C*-CA-N*-CB 1 0.625 180.000 2.000 same as X -c2-na-X C*-CB-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X C*-CB-C -O 1 2.175 180.000 2.000 same as X -c -c2-X C*-CB-CB-NC 1 4.000 180.000 2.000 same as X -cc-cc-X C*-CM-N -H 1 0.650 180.000 2.000 same as X -c2-n -X C*-CM-NT-H 1 0.300 180.000 2.000 same as X -c2-n3-X C*-CT-NT-CT 1 0.300 0.000 3.000 same as X -c3-n3-X C*-CT-NT-H 1 0.300 0.000 3.000 same as X -c3-n3-X CA-C*-CB-C 1 6.650 180.000 2.000 same as X -c2-c2-X CA-C*-CB-CB 1 4.000 180.000 2.000 same as X -cc-cc-X CA-C*-CM-N 1 6.650 180.000 2.000 same as X -c2-c2-X CA-C*-CM-NT 1 6.650 180.000 2.000 same as X -c2-c2-X CA-C*-CT-H1 1 0.000 0.000 2.000 same as X -c2-c3-X CA-C*-CT-NT 1 0.000 0.000 2.000 same as X -c2-c3-X CA-C*-CZ-NY 1 0.000 180.000 2.000 same as X -c1-c2-X CA-CB-CB-NC 1 4.000 180.000 2.000 same as X -cc-cc-X CA-CM-C -H4 1 2.175 180.000 2.000 same as X -c -c2-X CA-CM-C -O 1 2.175 180.000 2.000 same as X -c -c2-X CA-CM-CM-H4 1 4.000 180.000 2.000 same as X -cc-cc-X CA-CM-CT-H1 1 0.000 0.000 2.000 same as X -c2-c3-X CA-CM-CT-HC 1 0.156 0.000 3.000 same as X -c2-c3-X CA-CM-CT-OH 1 0.000 0.000 2.000 same as X -c2-c3-X CA-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X CA-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X CA-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CA-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X CA-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X CA-N*-C -CT 1 0.350 180.000 4.000 same as X -c -na-X CA-N*-C -N 1 1.450 180.000 2.000 same as X -c -na-X CA-N*-C -O 1 0.350 180.000 4.000 same as X -c -na-X CA-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CB-N2 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CB-NA 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CM-CM 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X CA-N*-CT-H1 1 0.000 0.000 2.000 same as X -c3-na-X CA-N*-CT-H2 1 0.000 0.000 2.000 same as X -c3-na-X CA-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X CA-N*-CZ-CM 1 0.000 180.000 2.000 same as X -c1-na-X CA-N2-CM-CM 1 1.050 180.000 2.000 same as X -cc-nh-X CA-N2-CM-CT 1 0.300 180.000 2.000 same as X -c2-n3-X CA-N2-CM-CZ 1 0.300 180.000 2.000 same as X -c2-n3-X CA-N2-CM-H4 1 1.050 180.000 2.000 same as X -cc-nh-X CA-N2-CT-CM 1 0.300 0.000 3.000 same as X -c3-n3-X CA-N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X CA-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CA-NA-C -CM 1 2.000 180.000 2.000 same as X -c -na-X CA-NA-C -O 1 2.000 180.000 2.000 same as X -c -na-X CA-NC-CA-CM 1 4.800 180.000 2.000 same as X -ca-nc-X CA-NC-CA-N2 1 4.800 180.000 2.000 same as X -ca-nc-X CA-NC-CM-CM 1 4.750 180.000 2.000 same as X -cc-nc-X CA-NC-CM-N2 1 4.750 180.000 2.000 same as X -cc-nc-X CA-NC-CQ-CT 1 4.150 180.000 2.000 same as X -c2-n2-X CA-NC-CQ-H5 1 4.750 180.000 2.000 same as X -cc-nc-X CA-NC-CQ-NC 1 4.750 180.000 2.000 same as X -cc-nc-X CA-NC-CQ-S 1 4.150 180.000 2.000 same as X -c2-n2-X CB-C -N*-CA 1 2.000 180.000 2.000 same as X -c -na-X CB-C -N*-CB 1 2.000 180.000 2.000 same as X -c -na-X CB-C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X CB-C -N*-CZ 1 1.450 180.000 2.000 same as X -c -na-X CB-C -NA-CA 1 2.000 180.000 2.000 same as X -c -na-X CB-C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X CB-C*-CA-H4 1 4.000 180.000 2.000 same as X -cc-cc-X CB-C*-CM-N 1 6.650 180.000 2.000 same as X -c2-c2-X CB-C*-CM-NT 1 6.650 180.000 2.000 same as X -c2-c2-X CB-C*-CT-H1 1 0.000 0.000 2.000 same as X -c2-c3-X CB-C*-CT-NT 1 0.000 0.000 2.000 same as X -c2-c3-X CB-C*-CZ-NY 1 0.000 180.000 2.000 same as X -c1-c2-X CB-CA-N*-C 1 0.625 180.000 2.000 same as X -c2-na-X CB-CA-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X CB-CA-N*-H 1 0.625 180.000 2.000 same as X -c2-na-X CB-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X CB-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X CB-CA-NC-CQ 1 4.800 180.000 2.000 same as X -ca-nc-X CB-CB-C*-CM 1 4.000 180.000 2.000 same as X -cc-cc-X CB-CB-C*-CT 1 6.650 180.000 2.000 same as X -c2-c2-X CB-CB-N2-CA 1 1.050 180.000 2.000 same as X -cc-nh-X CB-CB-N2-CB 1 2.000 180.000 2.000 same as X -cc-nh-X CB-CB-NA-CB 1 0.625 180.000 2.000 same as X -c2-na-X CB-CB-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X CB-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X CB-CB-NC-CQ 1 4.750 180.000 2.000 same as X -cc-nc-X CB-CM-N2-CA 1 1.050 180.000 2.000 same as X -cc-nh-X CB-CM-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X CB-CM-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X CB-N*-CA-CC 1 2.000 180.000 2.000 same as X -c2-na-X CB-N*-CA-CT 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CA-H4 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CK-H5 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CT-H1 1 0.156 0.000 3.000 same as X -c3-na-X CB-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X CB-N2-CK-H5 1 2.000 180.000 2.000 same as X -cc-nh-X CB-N2-CR-H5 1 1.050 180.000 2.000 same as X -cc-nh-X CB-N2-CT-H1 1 0.156 0.000 3.000 same as X -c3-n3-X CB-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CB-NB-CC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X CB-NB-CC-CT 1 4.150 180.000 2.000 same as X -c2-n2-X CB-NB-CK-H5 1 4.750 180.000 2.000 same as X -cc-nc-X CB-NC-CA-H5 1 4.800 180.000 2.000 same as X -ca-nc-X CB-NC-CQ-CT 1 4.150 180.000 2.000 same as X -c2-n2-X CB-NC-CQ-H5 1 4.750 180.000 2.000 same as X -cc-nc-X CB-NC-CQ-S 1 4.150 180.000 2.000 same as X -c2-n2-X CC-CA-CT-CT 1 0.300 0.000 3.000 same as X -c2-c3-X CC-CA-CT-HC 1 0.156 0.000 3.000 same as X -c2-c3-X CC-NB-CB-N2 1 4.750 180.000 2.000 same as X -cc-nc-X CC-NB-CB-NA 1 4.150 180.000 2.000 same as X -c2-n2-X CK-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CK-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CK-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X CK-N2-CB-CB 1 2.000 180.000 2.000 same as X -cc-nh-X CK-N2-CB-N2 1 2.000 180.000 2.000 same as X -cc-nh-X CK-N2-CB-NA 1 0.300 180.000 2.000 same as X -c2-n3-X CK-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CK-NB-CB-C 1 4.150 180.000 2.000 same as X -c2-n2-X CK-NB-CB-CA 1 4.750 180.000 2.000 same as X -cc-nc-X CK-NB-CB-CB 1 4.750 180.000 2.000 same as X -cc-nc-X CK-NB-CB-CM 1 4.750 180.000 2.000 same as X -cc-nc-X CM-C -N*-C 1 0.350 180.000 4.000 same as X -c -na-X CM-C -N*-CT 1 1.450 180.000 2.000 same as X -c -na-X CM-C -NA-C 1 2.000 180.000 2.000 same as X -c -na-X CM-C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X CM-C*-CA-H4 1 4.000 180.000 2.000 same as X -cc-cc-X CM-CB-CB-NC 1 4.000 180.000 2.000 same as X -cc-cc-X CM-CM-C -H4 1 2.175 180.000 2.000 same as X -c -c2-X CM-CM-C -O 1 2.175 180.000 2.000 same as X -c -c2-X CM-CM-CM-H4 1 4.000 180.000 2.000 same as X -cc-cc-X CM-CM-CT-C 1 0.300 0.000 3.000 same as X -c2-c3-X CM-CM-CT-H1 1 0.156 0.000 3.000 same as X -c2-c3-X CM-CM-CT-HC 1 0.300 0.000 3.000 same as X -c2-c3-X CM-CM-CT-NT 1 0.300 0.000 3.000 same as X -c2-c3-X CM-CM-CT-OH 1 0.000 0.000 2.000 same as X -c2-c3-X CM-CM-N*-C 1 0.625 180.000 2.000 same as X -c2-na-X CM-CM-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X CM-CM-NA-C 1 0.625 180.000 2.000 same as X -c2-na-X CM-CM-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X CM-CM-OH-HO 1 1.050 180.000 2.000 same as X -c2-oh-X CM-CM-OS-CT 1 1.050 180.000 2.000 same as X -c2-os-X CM-CT-C -N 1 0.000 180.000 2.000 same as X -c -c3-X CM-CT-C -O 1 0.300 0.000 3.000 same as X -c -c3-X CM-CT-C -OS 1 0.300 0.000 3.000 same as X -c -c3-X CM-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X CM-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CM-CT-NT-CT 1 0.300 0.000 3.000 same as X -c3-n3-X CM-CT-NT-H 1 0.300 0.000 3.000 same as X -c3-n3-X CM-CT-OH-HO 1 0.167 0.000 3.000 same as X -c3-oh-X CM-N*-CT-H1 1 0.000 0.000 2.000 same as X -c3-na-X CM-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X CM-N2-CA-H5 1 1.050 180.000 2.000 same as X -ca-nh-X CM-N2-CA-N2 1 1.050 180.000 2.000 same as X -ca-nh-X CM-N2-CA-NC 1 1.050 180.000 2.000 same as X -ca-nh-X CM-N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X CM-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CM-OS-CT-C 1 0.383 0.000 3.000 same as X -c3-os-X CM-OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X CQ-S -CT-H1 1 0.333 0.000 3.000 same as X -c3-ss-X CR-N*-CB-C 1 0.625 180.000 2.000 same as X -c2-na-X CR-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CR-N*-CT-H1 1 0.156 0.000 3.000 same as X -c3-na-X CR-N2-CB-CB 1 1.050 180.000 2.000 same as X -cc-nh-X CR-N2-CB-NC 1 1.050 180.000 2.000 same as X -cc-nh-X CR-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CT-C -N -H 1 2.500 180.000 2.000 same as X -c -n -X CT-C -OH-HO 1 2.300 180.000 2.000 same as X -c -oh-X CT-C -OS-CT 1 2.700 180.000 2.000 same as X -c -os-X CT-C*-CA-H4 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CC-CA-CT 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CC-CA-H4 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-C -N* 1 2.175 180.000 2.000 same as X -c -c2-X CT-CM-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X CT-CM-C -O 1 2.175 180.000 2.000 same as X -c -c2-X CT-CM-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-CM-H4 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-CM-N* 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-CM-NA 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CM-CT-H1 1 0.000 0.000 2.000 same as X -c2-c3-X CT-CM-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X CT-CM-CT-OH 1 0.000 0.000 2.000 same as X -c2-c3-X CT-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X CT-CT-C -OS 1 0.000 180.000 2.000 same as X -c -c3-X CT-CT-CM-C 1 0.300 0.000 3.000 same as X -c2-c3-X CT-CT-CM-CM 1 0.300 0.000 3.000 same as X -c2-c3-X CT-CT-CM-HA 1 0.000 0.000 2.000 same as X -c2-c3-X CT-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-CM 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-HP 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-N 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-N3 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-NT 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-N -C 1 0.300 0.000 3.000 same as X -c3-n -X CT-CT-N -H 1 0.156 0.000 3.000 same as X -c3-n -X CT-CT-N*-C 1 0.300 0.000 3.000 same as X -c3-na-X CT-CT-N*-CA 1 0.300 0.000 3.000 same as X -c3-na-X CT-CT-N*-CB 1 0.300 0.000 3.000 same as X -c3-na-X CT-CT-N*-CK 1 0.300 0.000 3.000 same as X -c3-na-X CT-CT-N*-CM 1 0.300 0.000 3.000 same as X -c3-na-X CT-CT-N2-CA 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N2-CB 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N2-CK 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N2-CM 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N2-CR 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N3-H 1 0.156 0.000 3.000 same as X -c3-n4-X CT-CT-NT-H 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-OH-HO 1 0.167 0.000 3.000 same as X -c3-oh-X CT-CT-OS-CT 1 0.383 0.000 3.000 same as X -c3-os-X CT-CT-SO-O 1 0.333 0.000 3.000 same as X -c3-ss-X CT-N -C -N 1 2.500 180.000 2.000 same as X -c -n -X CT-N -C -O 1 2.500 180.000 2.000 same as X -c -n -X CT-N -C -OS 1 2.500 180.000 2.000 same as X -c -n -X CT-N -CT-CT 1 0.300 0.000 3.000 same as X -c3-n -X CT-N -CT-H1 1 0.156 0.000 3.000 same as X -c3-n -X CT-N -CT-H2 1 0.156 0.000 3.000 same as X -c3-n -X CT-N*-C -N* 1 0.350 180.000 4.000 same as X -c -na-X CT-N*-C -NA 1 2.000 180.000 2.000 same as X -c -na-X CT-N*-C -NC 1 2.000 180.000 2.000 same as X -c -na-X CT-N*-C -O 1 2.000 180.000 2.000 same as X -c -na-X CT-N*-CA-C* 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CA-H4 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CA-NA 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CA-SS 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CK-H5 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CK-NB 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CM-CM 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CR-H5 1 0.625 180.000 2.000 same as X -c2-na-X CT-N2-CA-CM 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CA-N2 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CA-NC 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CB-CB 1 2.000 180.000 2.000 same as X -c2-n3-X CT-N2-CB-N2 1 2.000 180.000 2.000 same as X -c2-n3-X CT-N2-CB-NA 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CB-NC 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CK-H5 1 2.000 180.000 2.000 same as X -c2-n3-X CT-N2-CK-NB 1 2.000 180.000 2.000 same as X -c2-n3-X CT-N2-CM-CM 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CM-H4 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CR-H5 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CR-N* 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X CT-NT-CT-C 1 0.300 0.000 3.000 same as X -c3-n3-X CT-NT-CT-CM 1 0.300 0.000 3.000 same as X -c3-n3-X CT-NT-CT-CT 1 0.300 0.000 3.000 same as X -c3-n3-X CT-NT-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X CT-OS-C -O 1 2.700 180.000 2.000 same as X -c -os-X CT-OS-CT-CM 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-H2 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-N 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-N* 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-N2 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-OS 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-P -OH 1 1.050 180.000 2.000 same as X -os-p4-X CZ-C*-CA-H4 1 6.650 180.000 2.000 same as X -c2-c2-X CZ-CM-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X H -N -C -O 1 2.500 180.000 2.000 same as X -c -n -X H -N -CT-C 1 0.000 0.000 2.000 same as X -c3-n -X H -N -CT-CT 1 0.000 0.000 2.000 same as X -c3-n -X H -N -CT-H1 1 0.156 0.000 3.000 same as X -c3-n -X H -N*-C -CT 1 0.350 180.000 4.000 same as X -c -na-X H -N*-C -N 1 1.450 180.000 2.000 same as X -c -na-X H -N*-C -O 1 0.350 180.000 4.000 same as X -c -na-X H -N*-CA-CM 1 0.625 180.000 2.000 same as X -c2-na-X H -N*-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X H -N2-CA-CM 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CA-N2 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CA-NC 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CM-CM 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CM-CT 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CM-CZ 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CM-N2 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CT-CM 1 0.300 0.000 3.000 same as X -c3-n3-X H -N2-CT-CT 1 0.300 0.000 3.000 same as X -c3-n3-X H -N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X H -N3-CT-C 1 0.156 0.000 3.000 same as X -c3-n4-X H -NT-CM-N 1 0.300 180.000 2.000 same as X -c2-n3-X H -NT-CT-C 1 0.300 0.000 3.000 same as X -c3-n3-X H -NT-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X H1-CT-C -O 1 0.156 180.000 3.000 same as X -c -c3-X H1-CT-C -OS 1 0.000 180.000 2.000 same as X -c -c3-X H1-CT-CM-CM 1 0.000 0.000 2.000 same as X -c2-c3-X H1-CT-CM-HA 1 0.000 0.000 2.000 same as X -c2-c3-X H1-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-CM 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-N 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-N2 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-N -H 1 0.000 0.000 2.000 same as X -c3-n -X H1-CT-NT-H 1 0.300 0.000 3.000 same as X -c3-n3-X H1-CT-SO-O 1 0.333 0.000 3.000 same as X -c3-ss-X H2-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X H4-CM-CM-C 1 6.650 180.000 2.000 same as X -c2-c2-X H4-CM-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X H4-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X H4-CM-CM-OH 1 6.650 180.000 2.000 same as X -c2-c2-X H4-CM-CM-OS 1 6.650 180.000 2.000 same as X -c2-c2-X H4-CM-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X H4-CM-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X H5-CA-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X H5-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X H5-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X HA-CM-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X HA-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X HA-CM-CT-H1 1 0.000 0.000 2.000 same as X -c2-c3-X HC-CT-C -N 1 0.000 180.000 2.000 same as X -c -c3-X HC-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X HC-CT-C -OS 1 0.000 180.000 2.000 same as X -c -c3-X HC-CT-CC-CA 1 0.156 0.000 3.000 same as X -c2-c3-X HC-CT-CM-CT 1 0.000 0.000 2.000 same as X -c2-c3-X HC-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-NT 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X HO-OH-C -O 1 2.300 180.000 2.000 same as X -c -oh-X HO-OH-CT-C 1 0.167 0.000 3.000 same as X -c3-oh-X HO-OH-CT-CM 1 0.167 0.000 3.000 same as X -c3-oh-X HO-OH-CT-H1 1 0.167 0.000 3.000 same as X -c3-oh-X HO-OH-P -O2 1 0.700 0.000 1.000 same as X -oh-p4-X HP-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X HP-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X HP-CT-N3-H 1 0.156 0.000 3.000 same as X -c3-n4-X N -C -CT-CT 1 0.300 0.000 3.000 same as X -c -c3-X N -C -CT-HC 1 0.156 0.000 3.000 same as X -c -c3-X N -C -N -C 1 2.500 180.000 2.000 same as X -c -n -X N -C -N -H 1 2.500 180.000 2.000 same as X -c -n -X N -C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X N -C -OS-CT 1 2.700 180.000 2.000 same as X -c -os-X N -CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-C -OH 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X N*-C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X N*-C -CM-CM 1 2.175 180.000 2.000 same as X -c -c2-X N*-C -CM-HA 1 2.175 180.000 2.000 same as X -c -c2-X N*-C -CT-HC 1 0.000 180.000 2.000 same as X -c -c3-X N*-C -N -CT 1 2.500 180.000 2.000 same as X -c -n -X N*-C -N -H 1 2.500 180.000 2.000 same as X -c -n -X N*-C -N*-C 1 1.450 180.000 2.000 same as X -c -na-X N*-C -N*-CM 1 0.350 180.000 4.000 same as X -c -na-X N*-C -N*-CT 1 1.450 180.000 2.000 same as X -c -na-X N*-C -NA-C 1 2.000 180.000 2.000 same as X -c -na-X N*-C -NA-CM 1 2.000 180.000 2.000 same as X -c -na-X N*-C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X N*-C -NC-CA 1 4.150 180.000 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2.000 same as X -c2-n2-X N*-CA-NC-CQ 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CB-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X N*-CB-C -O 1 2.175 180.000 2.000 same as X -c -c2-X N*-CB-CB-C 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-C* 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-CA 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-CM 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-NB 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-N2-CB 1 2.000 180.000 2.000 same as X -c2-n3-X N*-CB-N2-CT 1 2.000 180.000 2.000 same as X -c2-n3-X N*-CB-NA-CB 1 0.625 180.000 2.000 same as X -c2-na-X N*-CB-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X N*-CB-NB-CC 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CB-NC-CA 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CB-NC-CQ 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CK-NB-CB 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CM-CM-C 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-CA 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-CM 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-OH 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-OS 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X N*-CR-N2-CB 1 0.300 180.000 2.000 same as X -c2-n3-X N*-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CZ-CM-CT 1 0.000 180.000 2.000 same as X -c1-c2-X N*-CZ-CM-N2 1 0.000 180.000 2.000 same as X -c1-c2-X N2-CA-CB-CB 1 4.000 180.000 2.000 same as X -cc-cc-X N2-CA-CM-C 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CA-CM-CM 1 4.000 180.000 2.000 same as X -cc-cc-X N2-CA-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CA-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CA-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X N2-CA-N*-CZ 1 0.625 180.000 2.000 same as X -c2-na-X N2-CA-N2-CB 1 1.050 180.000 2.000 same as X -ca-nh-X N2-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X N2-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X N2-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X N2-CA-NC-CB 1 4.800 180.000 2.000 same as X -ca-nc-X N2-CA-NC-CM 1 4.800 180.000 2.000 same as X -ca-nc-X N2-CA-NC-CQ 1 4.800 180.000 2.000 same as X -ca-nc-X N2-CB-CB-C 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CB-CB-N* 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CB-CB-NB 1 4.000 180.000 2.000 same as X -cc-cc-X N2-CB-N2-CA 1 1.050 180.000 2.000 same as X -cc-nh-X N2-CB-N2-CB 1 2.000 180.000 2.000 same as X -cc-nh-X N2-CB-NA-CB 1 0.625 180.000 2.000 same as X -c2-na-X N2-CB-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X N2-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X N2-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X N2-CK-NB-CB 1 4.750 180.000 2.000 same as X -cc-nc-X N2-CM-CB-CB 1 4.000 180.000 2.000 same as X -cc-cc-X N2-CM-CM-CM 1 4.000 180.000 2.000 same as X -cc-cc-X N2-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CM-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X N2-CM-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X N2-CM-N2-CA 1 1.050 180.000 2.000 same as X -cc-nh-X N2-CM-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X N2-CR-N*-CB 1 0.625 180.000 2.000 same as X -c2-na-X N2-CR-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X N2-CT-CM-CM 1 0.000 0.000 2.000 same as X -c2-c3-X N2-CT-CM-HA 1 0.000 0.000 2.000 same as X -c2-c3-X N2-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N2-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X N3-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X N3-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X NA-C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -CM-CM 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -CM-CT 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -CM-HA 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -CM-OH 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -CM-OS 1 2.175 180.000 2.000 same as X -c -c2-X NA-C -N*-CM 1 2.000 180.000 2.000 same as X -c -na-X NA-C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X NA-C -NA-CM 1 2.000 180.000 2.000 same as X -c -na-X NA-C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X NA-CA-N*-CM 1 0.625 180.000 2.000 same as X -c2-na-X NA-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X NA-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X NA-CA-NC-CB 1 4.150 180.000 2.000 same as X -c2-n2-X NA-CM-CM-CM 1 6.650 180.000 2.000 same as X -c2-c2-X NA-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X NB-CB-C -N* 1 2.175 180.000 2.000 same as X -c -c2-X NB-CB-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X NB-CB-C -O 1 2.175 180.000 2.000 same as X -c -c2-X NB-CB-CA-N* 1 6.650 180.000 2.000 same as X -c2-c2-X NB-CB-CA-N2 1 4.000 180.000 2.000 same as X -cc-cc-X NB-CB-CA-NC 1 4.000 180.000 2.000 same as X -cc-cc-X NB-CB-CB-NA 1 6.650 180.000 2.000 same as X -c2-c2-X NB-CB-CB-NC 1 4.000 180.000 2.000 same as X -cc-cc-X NB-CB-CM-N2 1 4.000 180.000 2.000 same as X -cc-cc-X NB-CB-N*-CA 1 2.000 180.000 2.000 same as X -c2-na-X NB-CB-N2-CB 1 2.000 180.000 2.000 same as X -cc-nh-X NB-CB-N2-CT 1 2.000 180.000 2.000 same as X -c2-n3-X NB-CB-NA-CB 1 0.625 180.000 2.000 same as X -c2-na-X NB-CB-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X NB-CC-CA-CT 1 6.650 180.000 2.000 same as X -c2-c2-X NB-CC-CA-H4 1 4.000 180.000 2.000 same as X -cc-cc-X NB-CC-CT-HC 1 0.300 0.000 3.000 same as X -c2-c3-X NB-CK-N*-CB 1 0.625 180.000 2.000 same as X -c2-na-X NB-CK-N2-CB 1 2.000 180.000 2.000 same as X -cc-nh-X NC-C -N*-CM 1 2.000 180.000 2.000 same as X -c -na-X NC-CA-CB-CB 1 4.000 180.000 2.000 same as X -cc-cc-X NC-CA-CM-C 1 6.650 180.000 2.000 same as X -c2-c2-X NC-CA-CM-CM 1 4.000 180.000 2.000 same as X -cc-cc-X NC-CA-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X NC-CA-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X NC-CA-N*-C 1 0.625 180.000 2.000 same as X -c2-na-X NC-CA-N*-CM 1 0.625 180.000 2.000 same as X -c2-na-X NC-CA-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X NC-CA-N*-H 1 0.625 180.000 2.000 same as X -c2-na-X NC-CA-N2-CM 1 1.050 180.000 2.000 same as X -ca-nh-X NC-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X NC-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X NC-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X NC-CM-CM-CM 1 4.000 180.000 2.000 same as X -cc-cc-X NC-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X NC-CM-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X NC-CQ-CT-HC 1 0.000 0.000 2.000 same as X -c2-c3-X NC-CQ-NC-CB 1 4.750 180.000 2.000 same as X -cc-nc-X NC-CQ-S -CT 1 1.100 180.000 2.000 same as X -c2-ss-X NT-CM-N -H 1 0.650 180.000 2.000 same as X -c2-n -X NT-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X NT-CT-CM-CM 1 0.000 0.000 2.000 same as X -c2-c3-X NT-CT-CM-HA 1 0.000 0.000 2.000 same as X -c2-c3-X NT-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X NT-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X NT-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X NT-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X NT-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X NT-CT-CT-SO 1 0.156 0.000 3.000 same as X -c3-c3-X O -C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CM-CM 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CM-CT 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CM-HA 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CM-OH 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CM-OS 1 2.175 180.000 2.000 same as X -c -c2-X O -C -CT-CT 1 0.000 180.000 2.000 same as X -c -c3-X O -C -CT-H1 1 0.156 0.000 3.000 same as X -c -c3-X O -C -CT-HC 1 0.156 0.000 3.000 same as X -c -c3-X O -C -CT-N 1 0.300 0.000 3.000 same as X -c -c3-X O -C -CT-NT 1 0.000 180.000 2.000 same as X -c -c3-X O -C -CT-OH 1 0.000 180.000 2.000 same as X -c -c3-X O -C -N -CT 1 2.500 180.000 2.000 same as X -c -n -X O -C -N -H 1 2.500 180.000 2.000 same as X -c -n -X O -C -N*-CA 1 2.000 180.000 2.000 same as X -c -na-X O -C -N*-CB 1 2.000 180.000 2.000 same as X -c -na-X O -C -N*-CM 1 2.000 180.000 2.000 same as X -c -na-X O -C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X O -C -N*-CZ 1 1.450 180.000 2.000 same as X -c -na-X O -C -NA-CA 1 2.000 180.000 2.000 same as X -c -na-X O -C -NA-CM 1 2.000 180.000 2.000 same as X -c -na-X O -C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X O -C -NC-CA 1 4.150 180.000 2.000 same as X -c -n2-X O -C -OS-CT 1 2.700 180.000 2.000 same as X -c -os-X O -P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X O2-P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X OH-C -CT-CT 1 0.000 180.000 2.000 same as X -c -c3-X OH-C -CT-H1 1 0.000 180.000 2.000 same as X -c -c3-X OH-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X OH-CT-CM-CM 1 0.000 0.000 2.000 same as X -c2-c3-X OH-CT-CM-HA 1 0.000 0.000 2.000 same as X -c2-c3-X OH-CT-CT-C 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-CM 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-N 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-N2 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X OS-C -CT-H1 1 0.156 0.000 3.000 same as X -c -c3-X OS-C -CT-HC 1 0.156 0.000 3.000 same as X -c -c3-X OS-C -CT-N 1 0.300 0.000 3.000 same as X -c -c3-X OS-C -CT-OH 1 0.000 180.000 2.000 same as X -c -c3-X OS-C -N -H 1 2.500 180.000 2.000 same as X -c -n -X OS-CT-C -O 1 0.300 180.000 3.000 same as X -c -c3-X OS-CT-C -OS 1 0.000 180.000 2.000 same as X -c -c3-X OS-CT-CM-C 1 0.300 0.000 3.000 same as X -c2-c3-X OS-CT-CM-CM 1 0.300 0.000 3.000 same as X -c2-c3-X OS-CT-CT-CM 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-N -C 1 0.300 0.000 3.000 same as X -c3-n -X OS-CT-N -CT 1 0.300 0.000 3.000 same as X -c3-n -X OS-CT-N*-C 1 0.300 0.000 3.000 same as X -c3-na-X OS-CT-N*-CA 1 0.300 0.000 3.000 same as X -c3-na-X OS-CT-N*-CB 1 0.300 0.000 3.000 same as X -c3-na-X OS-CT-N*-CK 1 0.300 0.000 3.000 same as X -c3-na-X OS-CT-N*-CM 1 0.300 0.000 3.000 same as X -c3-na-X OS-CT-N2-CA 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-N2-CB 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-N2-CK 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-N2-CM 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-N2-CR 1 0.300 0.000 3.000 same as X -c3-n3-X OS-P -OH-HO 1 0.700 0.000 1.000 same as X -oh-p4-X P -OS-CT-CT 1 0.383 0.000 3.000 same as X -c3-os-X P -OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X SO-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X SS-CA-N*-CM 1 0.625 180.000 2.000 same as X -c2-na-X SS-CA-NA-C 1 0.625 180.000 2.000 same as X -c2-na-X SS-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X SS-CA-NC-CA 1 4.150 180.000 2.000 same as X -c2-n2-X SS-CM-CM-CM 1 6.650 180.000 2.000 same as X -c2-c2-X SS-CM-CM-HA 1 6.650 180.000 2.000 same as X -c2-c2-X SS-CM-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X IMPROPER C -C -N -H 1.1 180.0 2.0 Using default value C -C*-CB-CB 1.1 180.0 2.0 Using default value C -CA-CM-CM 1.1 180.0 2.0 Using default value C -CA-N*-CB 1.1 180.0 2.0 Using default value C -CA-NA-H 1.1 180.0 2.0 Using default value C -CB-CB-N* 1.1 180.0 2.0 Using default value C -CB-CB-NB 1.1 180.0 2.0 Using default value C -CM-CM-CT 1.1 180.0 2.0 Using default value C -CM-CM-HA 1.1 180.0 2.0 Using default value C -CM-CM-OH 1.1 180.0 2.0 Using default value C -CM-CM-OS 1.1 180.0 2.0 Using default value C -CT-N -CT 1.1 180.0 2.0 Using default value C -CT-N -H 1.1 180.0 2.0 Using default value C -H -N -H 1.1 180.0 2.0 Using default value C*-H4-CA-N* 1.1 180.0 2.0 Using default value C*-N -CM-NT 1.1 180.0 2.0 Using default value CA-CB-C*-CM 1.1 180.0 2.0 Using default value CA-CB-C*-CT 1.1 180.0 2.0 Using default value CA-CB-C*-CZ 1.1 180.0 2.0 Using default value CA-CB-CB-NB 1.1 180.0 2.0 Using default value CA-CB-N*-CT 1.1 180.0 2.0 Using default value CA-CB-N2-CT 1.1 180.0 2.0 Using default value CA-CM-CM-CT 1.1 180.0 2.0 Using default value CA-CM-CM-HA 1.1 180.0 2.0 Using default value CA-CT-CC-NB 1.1 180.0 2.0 Using default value CA-H -N2-H 1.1 180.0 2.0 Using default value CA-H -N2-HO 1.1 180.0 2.0 Using default value CB-CB-N2-CT 1.1 180.0 2.0 Using default value CB-CB-NA-H 1.1 180.0 2.0 Using default value CB-CK-N*-CT 1.1 180.0 2.0 Using default value CB-CK-N2-CT 1.1 180.0 2.0 Using default value CB-CK-NB-CT 1.1 180.0 2.0 Using default value CB-CM-CB-NB 1.1 180.0 2.0 Using default value CB-CR-N*-CT 1.1 180.0 2.0 Using default value CB-CR-N2-CT 1.1 180.0 2.0 Using default value CB-N*-C -O 1.1 180.0 2.0 Using default value CB-N*-CA-NC 1.1 180.0 2.0 Using default value CB-N*-CB-NC 1.1 180.0 2.0 Using default value CB-N2-CA-NC 1.1 180.0 2.0 Using default value CB-N2-CB-N2 1.1 180.0 2.0 Using default value CB-N2-CB-NB 1.1 180.0 2.0 Using default value CB-N2-CB-NC 1.1 180.0 2.0 Using default value CB-N2-CM-N2 1.1 180.0 2.0 Using default value CB-NA-C -O 1.1 180.0 2.0 Using default value CB-NA-CB-NB 1.1 180.0 2.0 Using default value CC-CT-CA-N* 1.1 180.0 2.0 Using default value CC-H4-CA-N* 1.1 180.0 2.0 Using default value CM-CM-CM-HA 1.1 180.0 2.0 Using default value CM-CT-CM-CT 1.1 180.0 2.0 Using default value CM-CT-CM-HA 1.1 180.0 2.0 Using default value CM-H -N -NT 1.1 180.0 2.0 Using default value CM-H4-C -O 1.1 180.0 2.0 Using default value CM-H4-CM-N* 1.1 180.0 2.0 Using default value CM-H4-CM-N2 1.1 180.0 2.0 Using default value CM-H4-CM-NA 1.1 180.0 2.0 Using default value CM-N*-C -O 1.1 180.0 2.0 Using default value CM-N*-CA-NC 1.1 180.0 2.0 Using default value CM-N*-CM-N2 1.1 180.0 2.0 Using default value CM-N2-CA-NC 1.1 180.0 2.0 Using default value CM-N2-CM-NC 1.1 180.0 2.0 Using default value CM-NA-C -O 1.1 180.0 2.0 Using default value CM-NA-CM-SS 1.1 180.0 2.0 Using default value CT-CZ-CM-N2 1.1 180.0 2.0 Using default value CT-N -C -O 1.1 180.0 2.0 Using default value CT-N*-C -O 1.1 180.0 2.0 Using default value CT-NC-CQ-NC 1.1 180.0 2.0 Using default value CT-O -C -O 1.1 180.0 2.0 Using default value CT-O -C -OH 1.1 180.0 2.0 Using default value CT-O -C -OS 1.1 180.0 2.0 Using default value H5-N*-CA-NC 1.1 180.0 2.0 Using default value H5-N*-CK-NB 1.1 180.0 2.0 Using default value H5-N*-CR-N2 1.1 180.0 2.0 Using default value H5-N2-CA-NC 1.1 180.0 2.0 Using default value H5-N2-CK-NB 1.1 180.0 2.0 Using default value H5-NA-CA-NC 1.1 180.0 2.0 Using default value H5-NB-CK-NB 1.1 180.0 2.0 Using default value H5-NC-CQ-NC 1.1 180.0 2.0 Using default value N -N -C -O 1.1 180.0 2.0 Using default value N -N*-C -O 1.1 180.0 2.0 Using default value N -O -C -OS 1.1 180.0 2.0 Using default value N*-N*-C -O 1.1 180.0 2.0 Using default value N*-N2-CA-N2 1.1 180.0 2.0 Using default value N*-N2-CA-NC 1.1 180.0 2.0 Using default value N*-N2-CB-NB 1.1 180.0 2.0 Using default value N*-NA-C -O 1.1 180.0 2.0 Using default value N*-NA-CA-SS 1.1 180.0 2.0 Using default value N*-NA-CB-NB 1.1 180.0 2.0 Using default value N*-NC-C -O 1.1 180.0 2.0 Using default value N*-NC-CA-SS 1.1 180.0 2.0 Using default value N2-N2-CA-NC 1.1 180.0 2.0 Using default value N2-NA-CA-NC 1.1 180.0 2.0 Using default value NA-NA-C -O 1.1 180.0 2.0 Using default value NC-NC-CQ-S 1.1 180.0 2.0 Using default value NONBON C 1.9080 0.0860 same as c C* 1.9080 0.0860 same as cc CA 1.9080 0.0860 same as ca CB 1.9080 0.0860 same as cc CC 1.9080 0.0860 same as cc CK 1.9080 0.0860 same as cc CM 1.9080 0.0860 same as cc CQ 1.9080 0.0860 same as cc CR 1.9080 0.0860 same as cc CT 1.9080 0.1094 same as c3 CZ 1.9080 0.0860 same as c1 H 0.6000 0.0157 same as hn H1 1.4870 0.0157 same as hc H2 1.4870 0.0157 same as hc H4 1.4870 0.0157 same as hc H5 1.4870 0.0157 same as hc H5 1.4870 0.0157 same as hc HA 1.4870 0.0157 same as hc HC 1.4870 0.0157 same as hc HO 0.6000 0.0157 same as ho HP 1.4870 0.0157 same as hc N 1.8240 0.1700 same as n N 1.8240 0.1700 same as n N 1.8240 0.1700 same as n N 1.8240 0.1700 same as n N* 1.8240 0.1700 same as na N2 1.8240 0.1700 same as nh NA 1.8240 0.1700 same as na NB 1.8240 0.1700 same as nc NC 1.8240 0.1700 same as nc NT 1.8240 0.1700 same as n3 NY 1.8240 0.1700 same as n1 O 1.6612 0.2100 same as o O2 1.6612 0.2100 same as o OH 1.7210 0.2104 same as oh OS 1.6837 0.1700 same as os P 2.1000 0.2000 same as p4 S 2.0000 0.2500 same as ss SO 2.0000 0.2500 same as ss SS 2.0000 0.2500 same as ss