remark goes here MASS OH 16.000 0.465 same as oh HO 1.008 0.135 same as ho CG 0.000 0.000 ATTN, need revision H1 1.008 0.135 same as hc OS 16.000 0.465 same as os H2 1.008 0.135 same as hc SS 0.000 0.000 ATTN, need revision CT 12.010 0.878 same as c3 HC 1.008 0.135 same as hc BOND OH-HO 553.20 0.960 same as ho-oh OH-CG 0.00 0.000 ATTN, need revision CG-H1 0.00 0.000 ATTN, need revision CG-CG 0.00 0.000 ATTN, need revision CG-OS 0.00 0.000 ATTN, need revision CG-H2 0.00 0.000 ATTN, need revision CG-SS 0.00 0.000 ATTN, need revision SS-CT 0.00 0.000 ATTN, need revision CT-H1 341.90 1.089 same as c3-hc CT-CT 307.60 1.530 same as c3-c3 CT-HC 341.90 1.089 same as c3-hc ANGLE OH-CG-H1 0.000 0.000 ATTN, need revision OH-CG-CG 0.000 0.000 ATTN, need revision HO-OH-CG 0.000 0.000 ATTN, need revision CG-CG-H1 0.000 0.000 ATTN, need revision CG-CG-CG 0.000 0.000 ATTN, need revision CG-CG-OS 0.000 0.000 ATTN, need revision CG-CG-H2 0.000 0.000 ATTN, need revision CG-CG-SS 0.000 0.000 ATTN, need revision CG-OS-CG 0.000 0.000 ATTN, need revision H1-CG-H1 0.000 0.000 ATTN, need revision H1-CG-OS 0.000 0.000 ATTN, need revision OS-CG-H2 0.000 0.000 ATTN, need revision OS-CG-SS 0.000 0.000 ATTN, need revision CG-SS-CT 0.000 0.000 ATTN, need revision H2-CG-SS 0.000 0.000 ATTN, need revision SS-CT-H1 0.000 0.000 ATTN, need revision SS-CT-CT 0.000 0.000 ATTN, need revision CT-CT-HC 46.500 109.990 same as c3-c3-hc CT-CT-CT 40.000 109.500 same as c3-c3-c3 H1-CT-H1 35.000 109.500 same as hc-c3-hc H1-CT-CT 33.453 109.500 Calculated with empirical approach HC-CT-HC 35.000 109.500 same as hc-c3-hc DIHE OH-CG-CG-OH 1 0.000 0.000 0.000 ATTN, need revision OH-CG-CG-H1 1 0.000 0.000 0.000 ATTN, need revision OH-CG-CG-CG 1 0.000 0.000 0.000 ATTN, need revision OH-CG-CG-OS 1 0.000 0.000 0.000 ATTN, need revision OH-CG-CG-H2 1 0.000 0.000 0.000 ATTN, need revision OH-CG-CG-SS 1 0.000 0.000 0.000 ATTN, need revision HO-OH-CG-H1 1 0.000 0.000 0.000 ATTN, need revision HO-OH-CG-CG 1 0.000 0.000 0.000 ATTN, need revision CG-CG-CG-H1 1 0.000 0.000 0.000 ATTN, need revision CG-CG-CG-CG 1 0.000 0.000 0.000 ATTN, need revision CG-CG-OS-CG 1 0.000 0.000 0.000 ATTN, need revision CG-CG-SS-CT 1 0.000 0.000 0.000 ATTN, need revision H1-CG-CG-H1 1 0.000 0.000 0.000 ATTN, need revision H1-CG-CG-OS 1 0.000 0.000 0.000 ATTN, need revision H1-CG-CG-H2 1 0.000 0.000 0.000 ATTN, need revision H1-CG-CG-SS 1 0.000 0.000 0.000 ATTN, need revision CG-CG-CG-OS 1 0.000 0.000 0.000 ATTN, need revision CG-CG-CG-H2 1 0.000 0.000 0.000 ATTN, need revision CG-CG-CG-SS 1 0.000 0.000 0.000 ATTN, need revision CG-OS-CG-H2 1 0.000 0.000 0.000 ATTN, need revision CG-OS-CG-SS 1 0.000 0.000 0.000 ATTN, need revision H1-CG-OS-CG 1 0.000 0.000 0.000 ATTN, need revision OS-CG-SS-CT 1 0.000 0.000 0.000 ATTN, need revision CG-SS-CT-H1 1 0.000 0.000 0.000 ATTN, need revision CG-SS-CT-CT 1 0.000 0.000 0.000 ATTN, need revision H2-CG-SS-CT 1 0.000 0.000 0.000 ATTN, need revision SS-CT-CT-HC 1 0.000 0.000 0.000 ATTN, need revision SS-CT-CT-CT 1 0.000 0.000 0.000 ATTN, need revision CT-CT-CT-HC 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 H1-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-CT 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 IMPROPER NONBON OH 1.7210 0.2104 same as oh HO 0.0000 0.0000 same as ho CG 0.0000 0.0000 ATTN, need revision H1 1.4870 0.0157 same as hc OS 1.6837 0.1700 same as os H2 1.4870 0.0157 same as hc SS 0.0000 0.0000 ATTN, need revision CT 1.9080 0.1094 same as c3 HC 1.4870 0.0157 same as hc