# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 07:31:48 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 4-[(3S,7S,10S,13S,18aR)-13-[3-(N'-acetylcarbamimidamido)propyl]-7-(1H-imidazol-4-ylmethyl)-1,5,8,11,14,19-hexaoxohexadecahydro-1H-3,6-methanopyrrolo[2,1-c][1,4,7,10,13]pentaazacyclohexadecin-10-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2c[nH]cn2)[N@]3C(=O)C[C@H](NC(=O)[C@H]4CCCN4C1=O)C3=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 RIG  RIG  '4-[(3S,7S,10S,13S,18aR)-13-[3-(N'-acetylcarbamimidamido)propyl]-7-(1H-imidazol-4-ylmethyl)-1,5,8,11,14,19-hexaoxohexadecahydro-1H-3,6-methanopyrrolo[2,1-c][1,4,7,10,13]pentaazacyclohexadecin-10-yl]butanoic acid'  peptide  87  48  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RIG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 RIG  C     C  C      0   0.595   1.0712   2.4587  -0.5122
 RIG  N     N  NH1    0  -0.642   1.0920   0.1196   0.1880
 RIG  O     O  O      0  -0.509   0.4724   2.2606  -1.5655
 RIG  CA    C  CH1    0  -0.195   1.8838   1.3239   0.1149
 RIG  CB    C  CH2    0  -0.462   3.1410   1.0945  -0.7227
 RIG  CD    C  CH2    0  -0.273   5.3294  -0.1235  -0.9456
 RIG  NE    N  NH1    0  -0.672   6.2009  -1.1005  -0.3324
 RIG  CG    C  CH2    0  -0.458   4.0795   0.0681  -0.1019
 RIG  CZ    C  C      0   0.616   7.4499  -1.3489  -0.8340
 RIG  C0B   C  C      0   0.509   9.1281  -3.1563  -0.4891
 RIG  O0C   O  O      0  -0.447   9.6450  -3.1225  -1.5849
 RIG  C1B   C  CH3    0  -0.790   9.5819  -4.0950   0.6018
 RIG  NH1   N  N      0  -0.668   8.0406  -0.7499  -1.7877
 RIG  NH2   N  NH1    0  -0.706   8.0914  -2.3526  -0.0989
 RIG  NAL   N  NT     0  -0.457   1.0908   3.6553   0.0899
 RIG  CAM   C  CH1    0  -0.252   0.5315   4.8506  -0.5471
 RIG  CAP   C  CH2    0  -0.459   1.3038   5.9786   0.1221
 RIG  CAQ   C  CH2    0  -0.485   1.5242   5.4608   1.5385
 RIG  CAR   C  CH2    0  -0.282   1.7970   3.9746   1.3349
 RIG  CAN   C  C      0   0.592  -0.9861   4.9586  -0.3143
 RIG  OAO   O  O      0  -0.475  -1.4816   5.8275   0.3813
 RIG  NAS   N  NH1    0  -0.646  -1.7083   4.0381  -0.9811
 RIG  CAT   C  CR15   0  -0.240  -3.1368   3.9098  -0.8459
 RIG  CAU   C  CR5    0   0.597  -3.4371   2.8087   0.1638
 RIG  OAV   O  O      0  -0.405  -3.1532   2.8148   1.3322
 RIG  CAW   C  CH2    0  -0.598  -3.8076   3.4199  -2.1200
 RIG  CAX   C  CR5    0   0.572  -4.1767   1.9828  -1.8513
 RIG  OAY   O  O      0  -0.425  -4.5719   1.1895  -2.6664
 RIG  NAZ   N  NR5    0  -0.544  -4.0267   1.7455  -0.4952
 RIG  CBA   C  CH1   -1  -0.206  -4.0477   0.4479   0.1596
 RIG  CBB   C  C      0   0.577  -2.6302  -0.1187  -0.0000
 RIG  OBC   O  O      0  -0.466  -1.9564   0.1685  -0.9751
 RIG  CBD   C  CH2    0  -0.528  -5.1558  -0.5013  -0.3197
 RIG  CBE   C  CR5    0   0.115  -5.2064  -1.7303   0.5263
 RIG  NBF   N  N      0  -0.444  -4.7106  -2.9216   0.0754
 RIG  CBG   C  CR15   0  -0.123  -5.6567  -1.8749   1.8117
 RIG  CBH   C  CR15   0   0.087  -4.8497  -3.7684   1.0639
 RIG  NBI   N  NR15   0  -0.561  -5.4195  -3.1802   2.1323
 RIG  CBJ   C  C      0   0.415  -1.4818  -6.0809  -0.4754
 RIG  OBK   O  O      0  -0.596  -2.3717  -6.1626   0.3944
 RIG  OBL   O  OC    -1  -0.635  -1.1260  -6.9935  -1.2522
 RIG  OBM   O  O      0  -0.481  -0.2106   0.9604   1.8069
 RIG  CBN   C  CH2    0  -0.582  -0.7359  -4.7427  -0.6303
 RIG  CBO   C  C      0   0.574   0.0525   0.0523   1.0362
 RIG  CBP   C  CH1    0  -0.191  -0.7709  -1.2455   1.0737
 RIG  CBQ   C  CH2    0  -0.456  -0.3662  -2.3522   0.1027
 RIG  CBR   C  CH2    0  -0.424  -1.1451  -3.6417   0.3331
 RIG  NBS   N  NH1    0  -0.620  -2.1721  -0.8784   1.0006
 RIG  H     H  HNH1   0   0.411   1.1446  -0.5274  -0.5826
 RIG  HA    H  HCH1   0   0.281   2.1931   1.5792   1.1284
 RIG  HBC1  H  HCH2   0   0.249   2.8565   0.7920  -1.7346
 RIG  HBC2  H  HCH2   0   0.258   3.6646   2.0502  -0.8199
 RIG  HDC1  H  HCH2   0   0.241   5.8622   0.8279  -1.0235
 RIG  HDC2  H  HCH2   0   0.231   5.0471  -0.4168  -1.9648
 RIG  HE    H  HNH1   0   0.391   5.7302  -1.8857   0.0930
 RIG  HGC1  H  HCH2   0   0.242   4.3663   0.3908   0.9026
 RIG  HGC2  H  HCH2   0   0.238   3.5668  -0.8919   0.0089
 RIG  H1B1  H  HCH3   0   0.276  10.1875  -3.5471   1.3263
 RIG  H1B2  H  HCH3   0   0.262   8.7432  -4.5327   1.1426
 RIG  H1B3  H  HCH3   0   0.266  10.1885  -4.8927   0.1816
 RIG  HNH1  H  H      0   0.343   7.4189  -0.0986  -2.2523
 RIG  HH2   H  HNH1   0   0.414   7.7271  -2.5176   0.8271
 RIG  HAM   H  HCH1   0   0.298   0.7133   4.8111  -1.6241
 RIG  HAP1  H  HCH2   0   0.253   2.2601   6.1050  -0.3894
 RIG  HAP2  H  HCH2   0   0.261   0.7788   6.9305   0.0860
 RIG  HAQ1  H  HCH2   0   0.258   2.3508   5.9534   2.0481
 RIG  HAQ2  H  HCH2   0   0.248   0.6266   5.6056   2.1397
 RIG  HAR1  H  HCH2   0   0.264   1.4266   3.3649   2.1585
 RIG  HAR2  H  HCH2   0   0.249   2.8686   3.7940   1.2222
 RIG  HAS   H  HNH1   0   0.421  -1.1959   3.3019  -1.4595
 RIG  HAT   H  HCR5   0   0.317  -3.5456   4.8551  -0.4928
 RIG  HAW1  H  HCH2   0   0.319  -4.7212   3.9773  -2.3345
 RIG  HAW2  H  HCH2   0   0.308  -3.1709   3.4889  -3.0018
 RIG  HBA   H  HCH1   0   0.298  -4.2342   0.6477   1.2160
 RIG  HBD1  H  HCH2   0   0.269  -6.1020   0.0423  -0.2765
 RIG  HBD2  H  HCH2   0   0.270  -4.9975  -0.7997  -1.3524
 RIG  HBG   H  HCR5   0   0.285  -6.1157  -1.1841   2.4992
 RIG  HBH   H  HCR5   0   0.281  -4.5255  -4.7974   1.0605
 RIG  HBI   H  HNR5   0   0.419  -5.6370  -3.6241   3.0101
 RIG  HBN1  H  HCH2   0   0.213   0.3396  -4.9384  -0.5431
 RIG  HBN2  H  HCH2   0   0.215  -0.8760  -4.3976  -1.6620
 RIG  HBP   H  HCH1   0   0.290  -0.6226  -1.6306   2.0867
 RIG  HBQ1  H  HCH2   0   0.233  -0.4937  -2.0173  -0.9301
 RIG  HBQ2  H  HCH2   0   0.227   0.7009  -2.5527   0.2440
 RIG  HBR1  H  HCH2   0   0.258  -2.2125  -3.4478   0.2326
 RIG  HBR2  H  HCH2   0   0.196  -0.9877  -3.9765   1.3633
 RIG  HBS   H  HNH1   0   0.404  -2.7478  -1.0235   1.8134

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 RIG  C1B  C0B   single    1.509  0.020  1.509
 RIG  C1B  H1B1  single    0.970  0.020  1.090
 RIG  C1B  H1B2  single    0.970  0.020  1.090
 RIG  C1B  H1B3  single    0.970  0.020  1.090
 RIG  C0B  O0C   double    1.212  0.020  1.212
 RIG  C0B  NH2   single    1.369  0.020  1.369
 RIG  NH2  CZ    single    1.400  0.020  1.400
 RIG  NH2  HH2   single    0.860  0.020  1.020
 RIG  CZ   NH1   double    1.272  0.020  1.272
 RIG  CZ   NE    single    1.369  0.020  1.369
 RIG  NH1  HNH1  single    0.890  0.020  1.040
 RIG  NE   CD    single    1.446  0.020  1.446
 RIG  NE   HE    single    0.890  0.020  1.040
 RIG  CD   CG    single    1.520  0.020  1.520
 RIG  CD   HDC1  single    0.970  0.020  1.090
 RIG  CD   HDC2  single    0.970  0.020  1.090
 RIG  CG   CB    single    1.523  0.020  1.523
 RIG  CG   HGC1  single    0.970  0.020  1.090
 RIG  CG   HGC2  single    0.970  0.020  1.090
 RIG  CB   CA    single    1.521  0.033  1.521
 RIG  CB   HBC1  single    0.970  0.020  1.090
 RIG  CB   HBC2  single    0.970  0.020  1.090
 RIG  CA   N     single    1.458  0.019  1.458
 RIG  CA   C     single    1.525  0.021  1.525
 RIG  CA   HA    single    0.970  0.020  0.970
 RIG  N    CBO   single    1.343  0.020  1.343
 RIG  N    H     single    0.860  0.020  0.860
 RIG  CBO  OBM   double    1.220  0.020  1.220
 RIG  CBO  CBP   single    1.537  0.020  1.537
 RIG  C    O     double    1.231  0.020  1.231
 RIG  C    NAL   single    1.340  0.020  1.340
 RIG  NAL  CAR   single    1.466  0.020  1.466
 RIG  NAL  CAM   single    1.465  0.020  1.465
 RIG  CAR  CAQ   single    1.525  0.020  1.525
 RIG  CAR  HAR1  single    0.970  0.020  1.090
 RIG  CAR  HAR2  single    0.970  0.020  1.090
 RIG  CAQ  CAP   single    1.524  0.020  1.524
 RIG  CAQ  HAQ1  single    0.970  0.020  1.090
 RIG  CAQ  HAQ2  single    0.970  0.020  1.090
 RIG  CAP  CAM   single    1.522  0.020  1.522
 RIG  CAP  HAP1  single    0.970  0.020  1.090
 RIG  CAP  HAP2  single    0.970  0.020  1.090
 RIG  CAM  CAN   single    1.539  0.020  1.539
 RIG  CAM  HAM   single    0.970  0.020  1.090
 RIG  CAN  OAO   double    1.218  0.020  1.218
 RIG  CAN  NAS   single    1.347  0.020  1.347
 RIG  NAS  CAT   single    1.441  0.020  1.441
 RIG  NAS  HAS   single    0.860  0.020  1.020
 RIG  CAT  CAU   single    1.524  0.020  1.524
 RIG  CAT  CAW   single    1.521  0.020  1.521
 RIG  CAT  HAT   single    0.970  0.020  1.090
 RIG  CAU  OAV   double    1.202  0.020  1.202
 RIG  CAU  NAZ   single    1.383  0.020  1.383
 RIG  CAW  CAX   single    1.508  0.020  1.508
 RIG  CAW  HAW1  single    0.970  0.020  1.090
 RIG  CAW  HAW2  single    0.970  0.020  1.090
 RIG  CAX  OAY   double    1.204  0.020  1.204
 RIG  CAX  NAZ   single    1.385  0.020  1.385
 RIG  NAZ  CBA   single    1.454  0.020  1.454
 RIG  CBA  CBD   single    1.536  0.020  1.536
 RIG  CBA  CBB   single    1.535  0.020  1.535
 RIG  CBA  HBA   single    0.970  0.020  1.090
 RIG  CBD  CBE   single    1.493  0.020  1.493
 RIG  CBD  HBD1  single    0.970  0.020  1.090
 RIG  CBD  HBD2  single    0.970  0.020  1.090
 RIG  CBE  CBG   aromatic  1.370  0.020  1.370
 RIG  CBE  NBF   aromatic  1.367  0.020  1.367
 RIG  CBG  NBI   aromatic  1.365  0.020  1.365
 RIG  CBG  HBG   single    0.930  0.020  1.080
 RIG  NBI  CBH   aromatic  1.346  0.020  1.346
 RIG  NBI  HBI   single    0.860  0.020  1.020
 RIG  CBH  NBF   aromatic  1.309  0.020  1.309
 RIG  CBH  HBH   single    0.930  0.020  1.080
 RIG  CBB  OBC   double    1.220  0.020  1.220
 RIG  CBB  NBS   single    1.337  0.020  1.337
 RIG  NBS  CBP   single    1.450  0.020  1.450
 RIG  NBS  HBS   single    0.860  0.020  1.020
 RIG  CBP  CBQ   single    1.527  0.020  1.527
 RIG  CBP  HBP   single    0.970  0.020  1.090
 RIG  CBQ  CBR   single    1.524  0.020  1.524
 RIG  CBQ  HBQ1  single    0.970  0.020  1.090
 RIG  CBQ  HBQ2  single    0.970  0.020  1.090
 RIG  CBR  CBN   single    1.519  0.020  1.519
 RIG  CBR  HBR1  single    0.970  0.020  1.090
 RIG  CBR  HBR2  single    0.970  0.020  1.090
 RIG  CBN  CBJ   single    1.540  0.020  1.540
 RIG  CBN  HBN1  single    0.970  0.020  1.090
 RIG  CBN  HBN2  single    0.970  0.020  1.090
 RIG  CBJ  OBL   deloc     1.250  0.020  1.250
 RIG  CBJ  OBK   deloc     1.247  0.020  1.247

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 RIG  NAL   C    CA    118.06  3.000
 RIG  NAL   C    O     122.47  3.000
 RIG  CA    C    O     120.80  1.700
 RIG  H     N    CBO   119.41  3.000
 RIG  H     N    CA    114.00  3.000
 RIG  CBO   N    CA    119.89  3.000
 RIG  HA    CA   CB    109.00  3.000
 RIG  HA    CA   N     110.00  3.000
 RIG  CB    CA   N     110.40  1.500
 RIG  HA    CA   C     110.00  3.000
 RIG  N     CA   C     111.00  2.800
 RIG  CB    CA   C     110.50  1.500
 RIG  HBC2  CB   HBC1  106.49  3.000
 RIG  HBC2  CB   CG    109.27  3.000
 RIG  HBC1  CB   CG    110.55  3.000
 RIG  HBC2  CB   CA    108.14  3.000
 RIG  HBC1  CB   CA    109.55  3.000
 RIG  CG    CB   CA    112.63  3.000
 RIG  HDC2  CD   HDC1  106.96  3.000
 RIG  HDC2  CD   CG    109.73  3.000
 RIG  HDC1  CD   CG    109.31  3.000
 RIG  HDC2  CD   NE    111.61  3.000
 RIG  HDC1  CD   NE    108.94  3.000
 RIG  CG    CD   NE    110.21  3.000
 RIG  HE    NE   CZ    116.03  3.000
 RIG  HE    NE   CD    115.04  3.000
 RIG  CZ    NE   CD    121.15  3.000
 RIG  HGC2  CG   HGC1  106.79  3.000
 RIG  HGC2  CG   CD    109.32  3.000
 RIG  HGC1  CG   CD    109.36  3.000
 RIG  HGC2  CG   CB    110.12  3.000
 RIG  HGC1  CG   CB    109.71  3.000
 RIG  CD    CG   CB    111.43  3.000
 RIG  NH2   CZ   NH1   121.25  3.000
 RIG  NH1   CZ   NE    127.82  3.000
 RIG  NH2   CZ   NE    110.85  3.000
 RIG  NH2   C0B  C1B   112.76  3.000
 RIG  NH2   C0B  O0C   124.37  3.000
 RIG  C1B   C0B  O0C   122.87  3.000
 RIG  H1B3  C1B  H1B2  109.07  3.000
 RIG  H1B3  C1B  H1B1  108.38  3.000
 RIG  H1B2  C1B  H1B1  107.41  3.000
 RIG  H1B3  C1B  C0B   110.18  3.000
 RIG  H1B2  C1B  C0B   112.16  3.000
 RIG  H1B1  C1B  C0B   109.53  3.000
 RIG  HNH1  NH1  CZ    111.20  3.000
 RIG  HH2   NH2  C0B   116.06  3.000
 RIG  HH2   NH2  CZ    115.71  3.000
 RIG  C0B   NH2  CZ    128.20  3.000
 RIG  CAR   NAL  CAM   112.04  3.000
 RIG  CAM   NAL  C     121.84  3.000
 RIG  CAR   NAL  C     125.67  3.000
 RIG  HAM   CAM  CAN   108.39  3.000
 RIG  HAM   CAM  CAP   112.06  3.000
 RIG  CAN   CAM  CAP   112.45  3.000
 RIG  HAM   CAM  NAL   109.60  3.000
 RIG  CAN   CAM  NAL   111.58  3.000
 RIG  CAP   CAM  NAL   102.69  3.000
 RIG  HAP2  CAP  HAP1  107.81  3.000
 RIG  HAP2  CAP  CAQ   113.45  3.000
 RIG  HAP1  CAP  CAQ   110.37  3.000
 RIG  HAP2  CAP  CAM   112.90  3.000
 RIG  HAP1  CAP  CAM   108.92  3.000
 RIG  CAQ   CAP  CAM   103.31  3.000
 RIG  HAQ2  CAQ  HAQ1  107.87  3.000
 RIG  HAQ2  CAQ  CAR   110.52  3.000
 RIG  HAQ1  CAQ  CAR   111.58  3.000
 RIG  HAQ2  CAQ  CAP   110.39  3.000
 RIG  HAQ1  CAQ  CAP   113.02  3.000
 RIG  CAR   CAQ  CAP   103.47  3.000
 RIG  HAR2  CAR  HAR1  108.59  3.000
 RIG  HAR2  CAR  CAQ   110.51  3.000
 RIG  HAR1  CAR  CAQ   112.56  3.000
 RIG  HAR2  CAR  NAL   110.41  3.000
 RIG  HAR1  CAR  NAL   110.87  3.000
 RIG  CAQ   CAR  NAL   103.85  3.000
 RIG  NAS   CAN  OAO   123.51  3.000
 RIG  NAS   CAN  CAM   113.95  3.000
 RIG  OAO   CAN  CAM   122.51  3.000
 RIG  HAS   NAS  CAT   118.65  3.000
 RIG  HAS   NAS  CAN   117.24  3.000
 RIG  CAT   NAS  CAN   123.10  3.000
 RIG  HAT   CAT  CAW   112.69  3.000
 RIG  HAT   CAT  CAU   109.79  3.000
 RIG  CAW   CAT  CAU   103.61  3.000
 RIG  HAT   CAT  NAS   108.99  3.000
 RIG  CAW   CAT  NAS   112.79  3.000
 RIG  CAU   CAT  NAS   108.78  3.000
 RIG  NAZ   CAU  OAV   124.58  3.000
 RIG  NAZ   CAU  CAT   108.90  3.000
 RIG  OAV   CAU  CAT   126.42  3.000
 RIG  HAW2  CAW  HAW1  107.32  3.000
 RIG  HAW2  CAW  CAX   110.34  3.000
 RIG  HAW1  CAW  CAX   108.47  3.000
 RIG  HAW2  CAW  CAT   113.56  3.000
 RIG  HAW1  CAW  CAT   111.67  3.000
 RIG  CAX   CAW  CAT   105.41  3.000
 RIG  NAZ   CAX  OAY   125.84  3.000
 RIG  NAZ   CAX  CAW   108.14  3.000
 RIG  OAY   CAX  CAW   125.99  3.000
 RIG  CBA   NAZ  CAX   126.34  3.000
 RIG  CBA   NAZ  CAU   118.54  3.000
 RIG  CAX   NAZ  CAU   112.40  3.000
 RIG  HBA   CBA  CBD   106.98  3.000
 RIG  HBA   CBA  CBB   109.04  3.000
 RIG  CBD   CBA  CBB   113.93  3.000
 RIG  HBA   CBA  NAZ   105.97  3.000
 RIG  CBB   CBA  NAZ   105.62  3.000
 RIG  CBD   CBA  NAZ   114.93  3.000
 RIG  NBS   CBB  OBC   122.88  3.000
 RIG  NBS   CBB  CBA   116.63  3.000
 RIG  OBC   CBB  CBA   120.43  3.000
 RIG  HBD2  CBD  HBD1  107.49  3.000
 RIG  HBD2  CBD  CBE   108.51  3.000
 RIG  HBD1  CBD  CBE   110.98  3.000
 RIG  HBD2  CBD  CBA   111.18  3.000
 RIG  HBD1  CBD  CBA   107.76  3.000
 RIG  CBE   CBD  CBA   110.88  3.000
 RIG  CBG   CBE  NBF   109.69  3.000
 RIG  NBF   CBE  CBD   121.21  3.000
 RIG  CBG   CBE  CBD   129.04  3.000
 RIG  CBH   NBF  CBE   106.03  3.000
 RIG  HBG   CBG  NBI   122.50  3.000
 RIG  HBG   CBG  CBE   132.17  3.000
 RIG  NBI   CBG  CBE   105.32  3.000
 RIG  HBH   CBH  NBI   123.13  3.000
 RIG  HBH   CBH  NBF   125.63  3.000
 RIG  NBI   CBH  NBF   111.20  3.000
 RIG  HBI   NBI  CBH   126.18  3.000
 RIG  HBI   NBI  CBG   126.06  3.000
 RIG  CBH   NBI  CBG   107.76  3.000
 RIG  CBN   CBJ  OBL   115.72  3.000
 RIG  OBL   CBJ  OBK   126.07  3.000
 RIG  CBN   CBJ  OBK   118.21  3.000
 RIG  HBN2  CBN  HBN1  104.85  3.000
 RIG  HBN2  CBN  CBR   109.52  3.000
 RIG  HBN1  CBN  CBR   110.06  3.000
 RIG  HBN2  CBN  CBJ   107.83  3.000
 RIG  HBN1  CBN  CBJ   108.18  3.000
 RIG  CBR   CBN  CBJ   115.82  3.000
 RIG  CBP   CBO  OBM   119.83  3.000
 RIG  CBP   CBO  N     118.18  3.000
 RIG  OBM   CBO  N     121.91  3.000
 RIG  HBP   CBP  NBS   105.47  3.000
 RIG  HBP   CBP  CBQ   107.33  3.000
 RIG  NBS   CBP  CBQ   114.05  3.000
 RIG  HBP   CBP  CBO   104.31  3.000
 RIG  CBQ   CBP  CBO   117.02  3.000
 RIG  NBS   CBP  CBO   107.61  3.000
 RIG  HBQ2  CBQ  HBQ1  106.96  3.000
 RIG  HBQ2  CBQ  CBR   108.88  3.000
 RIG  HBQ1  CBQ  CBR   110.03  3.000
 RIG  HBQ2  CBQ  CBP   108.00  3.000
 RIG  HBQ1  CBQ  CBP   110.35  3.000
 RIG  CBR   CBQ  CBP   112.44  3.000
 RIG  HBR2  CBR  HBR1  106.39  3.000
 RIG  HBR2  CBR  CBQ   109.12  3.000
 RIG  HBR1  CBR  CBQ   109.64  3.000
 RIG  HBR2  CBR  CBN   109.67  3.000
 RIG  HBR1  CBR  CBN   109.53  3.000
 RIG  CBQ   CBR  CBN   112.31  3.000
 RIG  HBS   NBS  CBP   118.38  3.000
 RIG  HBS   NBS  CBB   119.36  3.000
 RIG  CBP   NBS  CBB   120.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 RIG  CONST_01  CBH   NBI  CBG  CBE     0.00   0.0  0
 RIG  CONST_02  NBI   CBH  NBF  CBE     0.00   0.0  0
 RIG  CONST_03  NBI   CBG  CBE  NBF     0.00   0.0  0
 RIG  CONST_04  CBG   NBI  CBH  NBF     0.00   0.0  0
 RIG  CONST_05  CBH   NBF  CBE  CBG     0.00   0.0  0
 RIG  CONST_06  CBP   CBO  N    CA    180.00   0.0  0
 RIG  CONST_07  CAR   NAL  C    CA      0.00   0.0  0
 RIG  CONST_08  CAM   NAL  C    CA    180.00   0.0  0
 RIG  CONST_09  CAT   NAS  CAN  CAM   180.00   0.0  0
 RIG  CONST_10  CBP   NBS  CBB  CBA   180.00   0.0  0
 RIG  CONST_11  NBI   CBG  CBE  CBD   180.00   0.0  0
 RIG  CONST_12  CBH   NBF  CBE  CBD   180.00   0.0  0
 RIG  CONST_13  CAR   NAL  C    O     180.00   0.0  0
 RIG  CONST_14  CAM   NAL  C    O       0.00   0.0  0
 RIG  CONST_15  OBM   CBO  N    CA      0.00   0.0  0
 RIG  CONST_16  CAT   NAS  CAN  OAO     0.00   0.0  0
 RIG  CONST_17  CBP   NBS  CBB  OBC     0.00   0.0  0
 RIG  CONST_18  HBI   NBI  CBG  CBE   180.00   0.0  0
 RIG  CONST_19  HBH   CBH  NBF  CBE   180.00   0.0  0
 RIG  CONST_20  HBG   CBG  CBE  NBF   180.00   0.0  0
 RIG  CONST_21  HAS   NAS  CAN  CAM     0.00   0.0  0
 RIG  CONST_22  HBS   NBS  CBB  CBA     0.00   0.0  0
 RIG  CONST_24  C1B   C0B  NH2  CZ    180.00   0.0  0
 RIG  CONST_25  O0C   C0B  NH2  CZ      0.00   0.0  0
 RIG  CONST_26  NH2   CZ   NE   CD    180.00   0.0  0
 RIG  CONST_27  NH1   CZ   NE   CD      0.00   0.0  0
 RIG  CONST_30  HH2   NH2  C0B  O0C   180.00   0.0  0
 RIG  CONST_31  HNH1  NH1  CZ   NE      0.00   0.0  0
 RIG  Var_01    CAQ   CAR  NAL  C     178.28  30.0  3
 RIG  Var_02    CAP   CAQ  CAR  NAL   -27.12  30.0  1
 RIG  Var_03    CAR   CAQ  CAP  CAM    38.17  30.0  1
 RIG  Var_04    NAZ   CAX  CAW  CAT    12.16  30.0  1
 RIG  Var_05    CBG   CBE  CBD  CBA    72.77  30.0  2
 RIG  Var_06    CD    CG   CB   CA   -179.15  30.0  2
 RIG  Var_07    CBP   CBQ  CBR  CBN  -179.75  30.0  1
 RIG  Var_08    NE    CD   CG   CB    179.94  30.0  1
 RIG  Var_09    CZ    NE   CD   CG   -173.48  30.0  2
 RIG  Var_10    CBQ   CBR  CBN  CBJ  -179.55  30.0  1
 RIG  Var_11    CBR   CBN  CBJ  OBK     1.36  30.0  2
 RIG  Var_12    H1B1  C1B  C0B  O0C   102.25  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RIG  chir_01  CA   CB   N    C    positiv
 RIG  chir_02  CAM  NAL  CAP  CAN  positiv
 RIG  chir_03  CAT  NAS  CAU  CAW  positiv
 RIG  chir_04  NAZ  CBA  CAX  CAU  positiv
 RIG  chir_05  CBA  NAZ  CBD  CBB  negativ
 RIG  chir_06  CBP  NBS  CBO  CBQ  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RIG  plan-1  CAW   0.020
 RIG  plan-1  CAX   0.020
 RIG  plan-1  OAY   0.020
 RIG  plan-1  NAZ   0.020
 RIG  plan-2  CD    0.020
 RIG  plan-2  NE    0.020
 RIG  plan-2  CZ    0.020
 RIG  plan-2  C0B   0.020
 RIG  plan-2  O0C   0.020
 RIG  plan-2  C1B   0.020
 RIG  plan-2  NH1   0.020
 RIG  plan-2  NH2   0.020
 RIG  plan-2  HE    0.020
 RIG  plan-2  HNH1  0.020
 RIG  plan-2  HH2   0.020
 RIG  plan-3  CAT   0.020
 RIG  plan-3  CAU   0.020
 RIG  plan-3  OAV   0.020
 RIG  plan-3  CAX   0.020
 RIG  plan-3  NAZ   0.020
 RIG  plan-3  CBA   0.020
 RIG  plan-4  CBJ   0.020
 RIG  plan-4  OBK   0.020
 RIG  plan-4  OBL   0.020
 RIG  plan-4  CBN   0.020
 RIG  plan-5  C     0.020
 RIG  plan-5  O     0.020
 RIG  plan-5  CA    0.020
 RIG  plan-5  NAL   0.020
 RIG  plan-5  CAM   0.020
 RIG  plan-5  CAR   0.020
 RIG  plan-6  CBD   0.020
 RIG  plan-6  CBE   0.020
 RIG  plan-6  NBF   0.020
 RIG  plan-6  CBG   0.020
 RIG  plan-6  CBH   0.020
 RIG  plan-6  NBI   0.020
 RIG  plan-6  HBG   0.020
 RIG  plan-6  HBH   0.020
 RIG  plan-6  HBI   0.020
 RIG  plan-7  CAM   0.020
 RIG  plan-7  CAN   0.020
 RIG  plan-7  OAO   0.020
 RIG  plan-7  NAS   0.020
 RIG  plan-7  CAT   0.020
 RIG  plan-7  HAS   0.020
 RIG  plan-8  CBA   0.020
 RIG  plan-8  CBB   0.020
 RIG  plan-8  OBC   0.020
 RIG  plan-8  CBP   0.020
 RIG  plan-8  NBS   0.020
 RIG  plan-8  HBS   0.020
 RIG  plan-9  N     0.020
 RIG  plan-9  CA    0.020
 RIG  plan-9  OBM   0.020
 RIG  plan-9  CBO   0.020
 RIG  plan-9  CBP   0.020
 RIG  plan-9  H     0.020

