    0    0    2
 
  hemo libre 
heme_all.db3
HEM  INT     0
CORRECT  OMIT DU   BEG 
   0.0000
   1   DUMM  DU    M      0   0   0       0.0000      0.0000      0.0000   0.0
   2   DUMM  DU    M      1   0   0       1.0000      0.0000      0.0000   0.0
   3   DUMM  DU    M      2   1   0       1.0000     90.0000      0.0000   0.0
  19   FO    FO    M     16  14  12       1.0000     90.0000      0.0000   0.362
  20   NA    NP    S     19  16  14       2.0800     98.0000     90.0000   -0.1
  21   C1A   CC    S     20  19  16       1.3800    125.4000     90.0000  -0.04 
  22   C2A   CB    B     21  20  19       1.4100    109.0000    180.0000  0.02
  23   CAA   CT    3     22  21  20       1.5100    124.0000    180.0000   0.05
  24   HAA1  HC    E     23  22  21       1.0900    109.5000     60.0000  0.015
  25   HAA2  HC    E     23  22  21       1.0900    109.5000    300.0000  0.015
  26   CBA   CT    3     23  22  21       1.5400    111.0000    180.0000  -0.025 
  27   HBA1  HC    E     26  23  22       1.0900    109.5000     60.0000  0.025    
  28   HBA2  HC    E     26  23  22       1.0900    109.5000    300.0000  0.025  
  29   CGA   C     B     26  23  22       1.5270    109.4000    180.0000  0.635    
  30   O1A   O2    E     29  26  23       1.2600    117.2000     90.0000  -0.752
  31   O2A   O2    E     29  26  23       1.2600    117.2000    270.0000  -0.752
  32   C3A   CB    B     22  21  20       1.4100    107.0000      0.0000     0.02
  33   CMA   CT    3     32  22  21       1.5100    125.0000    180.0000  -0.227
  34   HMA1  HC    E     33  32  22       1.0900    109.5000     60.0000   0.07
  35   HMA2  HC    E     33  32  22       1.0900    109.5000    180.0000   0.07
  36   HMA3  HC    E     33  32  22       1.0900    109.5000    300.0000   0.07
  37   C4A   CC    S     32  22  21       1.4100    107.0000      0.0000 -0.04
  38   CHB   CD    B     37  32  22       1.3700    127.0000    180.0000 -0.12
  39   HHB   HC    E     38  37  32       1.0800    120.0000      0.0000 0.16
  40   C1B   CC    B     38  37  32       1.3700    127.0000    180.0000 -0.04
  41   NB    NO    E     40  38  37       1.3800    124.0000      0.0000  -0.1 
  42   C2B   CB    B     40  38  37       1.4100    127.0000    180.0000  0.02
  43   CMB   CT    3     42  40  38       1.5100    125.0000      0.0000  -0.17  
  44   HMB1  HC    E     43  42  40       1.0900    109.5000     60.0000 0.05
  45   HMB2  HC    E     43  42  40       1.0900    109.5000    180.0000 0.05
  46   HMB3  HC    E     43  42  40       1.0900    109.5000    300.0000 0.05
  47   C3B   CB    B     42  40  38       1.4100    107.0000    180.0000 0.02
  48   CAB   CY    B     47  42  40       1.5100    126.0000    180.0000 -0.08
  49   HAB   HC    E     48  47  42       1.0800    120.0000      0.0000 0.13
  50   CBB   CX    B     48  47  42       1.3300    120.0000    180.0000 -0.38 
  51   HBB1  HC    E     50  48  47       1.0800    120.0000      0.0000  0.15 
  52   HBB2  HC    E     50  48  47       1.0800    120.0000    180.0000  0.15
  53   C4B   CC    S     47  42  40       1.4100    107.0000      0.0000  -0.04
  54   CHC   CD    B     53  47  42       1.3700    127.0000    180.0000 -0.12
  55   HHC   HC    E     54  53  47       1.0800    120.0000      0.0000  0.16
  56   C1C   CC    B     54  53  47       1.3700    130.0000    180.0000  -0.04
  57   NC    NP    E     56  54  53       1.3800    124.0000      0.0000  -0.1
  58   C2C   CB    B     56  54  53       1.4100    127.0000    180.0000 0.02
  59   CMC   CT    3     58  56  54       1.5100    125.0000      0.0000  -0.17
  60   HMC1  HC    E     59  58  56       1.0900    109.5000     60.0000  0.05
  61   HMC2  HC    E     59  58  56       1.0900    109.5000    180.0000  0.05
  62   HMC3  HC    E     59  58  56       1.0900    109.5000    300.0000  0.05
  63   C3C   CB    B     58  56  54       1.4100    107.0000    180.0000 0.02
  64   CAC   CY    B     63  58  56       1.5100    126.0000    180.0000 -0.08
  65   HAC   HC    E     64  63  58       1.0800    120.0000      0.0000  0.13  
  66   CBC   CX    B     64  63  58       1.3300    120.0000    180.0000  -0.38
  67   HBC1  HC    E     66  64  63       1.0800    120.0000      0.0000  0.15
  68   HBC2  HC    E     66  64  63       1.0800    120.0000    180.0000  0.15
  69   C4C   CC    S     63  58  56       1.4100    107.0000      0.0000  -0.04
  70   CHD   CD    B     69  63  58       1.3700    127.0000    180.0000 -0.12
  71   HHD   HC    E     70  69  63       1.0800    120.0000      0.0000  0.16
  72   C1D   CC    B     70  69  63       1.3700    130.0000    180.0000 -0.04
  73   ND    NO    E     72  70  69       1.3800    124.0000      0.0000  -0.1 
  74   C2D   CB    B     72  70  69       1.4100    127.0000    180.0000 0.02
  75   CMD   CT    3     74  72  70       1.5100    125.0000      0.0000 -0.227
  76   HMD1  HC    E     75  74  72       1.0900    109.5000     60.0000  0.07
  77   HMD2  HC    E     75  74  72       1.0900    109.5000    180.0000  0.07
  78   HMD3  HC    E     75  74  72       1.0900    109.5000    300.0000  0.07
  79   C3D   CB    B     74  72  70       1.4100    107.0000    180.0000 0.02
  80   C4D   CC    S     79  74  72       1.4100    107.0000      0.0000 -0.04     
  81   CHA   CD    S     80  79  74       1.3700    127.0000    180.0000 -0.12
  82   HHA   HC    E     81  80  79       1.0800    120.0000      0.0000  0.16
  83   CAD   CT    3     79  74  72       1.5100    124.0000    180.0000 0.05
  84   HAD1  HC    E     83  79  74       1.0900    109.5000     60.0000 0.015
  85   HAD2  HC    E     83  79  74       1.0900    109.5000    300.0000 0.015
  86   CBD   CT    3     83  79  74       1.5400    111.0000    180.0000 -0.025
  87   HBD1  HC    E     86  83  79       1.0900    109.5000     60.0000  0.025
  88   HBD2  HC    E     86  83  79       1.0900    109.5000    300.0000  0.025
  89   CGD   C     B     86  83  79       1.5300    109.4000    180.0000  0.635
  90   O1D   O2    E     89  86  83       1.2600    117.2000     90.0000 -0.752
  91   O2D   O2    E     89  86  83       1.2600    117.2000    270.0000  -0.752
  92   O1    LO    B     19  20  21       1.80      -90.0         0.0   -0.120000
  93   O2    LO    E     92  19  20       1.2       120.0        45.0   -0.180000

LOOP  EXPLICIT
 NA   C4A 
 FE   NB  
 FE   NC  
 FE   ND  
 NB   C4B 
 NC   C4C 
 ND   C4D 
 C1A  CHA 
          
IMPROPER
 NA   C1A  C4A  FE  
 NB   C1B  C4B  FE  
 NC   C1C  C4C  FE  
 ND   C1D  C4D  FE  
 C1A  C2A  NA   CHA 
 C1B  C2B  NB   CHB 
 C1C  C2C  NC   CHC 
 C1D  C2D  ND   CHD 
 C2A  C3A  C1A  CAA 
 C2B  C3B  C1B  CMB 
 C2C  C3C  C1C  CMC 
 C2D  C3D  C1D  CMD 
 C3A  C4A  C2A  CMA 
 C3B  C4B  C2B  CAB 
 C3C  C4C  C2C  CAC 
 C3D  C4D  C2D  CAD 
 C4A  NA   C3A  CHB 
 C4B  NB   C3B  CHC 
 C4C  NC   C3C  CHD 
 C4D  ND   C3D  CHA 
                    

DONE
STOP
