# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 05:12:58 2021
#   Inital geometry file: a 215 line input string
#   Ligand name: [(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C
#
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
 PS7  PS7  '[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate'  ligand  91  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PS7
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
 PS7  CAA   C  CH3   0  -0.727  12.8219  56.3402  41.3593
 PS7  CAB   C  CH3   0  -0.722  11.9793  53.9727  41.2277
 PS7  CAC   C  CH3   0  -0.706   9.8360  59.9743  39.6766
 PS7  CAD   C  CH3   0  -0.720  12.0884  59.9258  40.8089
 PS7  CAE   C  CH3   0  -0.745  17.9130  51.3595  40.1878
 PS7  CAF   C  CH3   0  -0.764  15.9467  57.7409  38.7547
 PS7  CAG   C  CH3   0  -0.732  19.3807  50.2069  37.0334
 PS7  CAH   C  CH3   0  -0.686  19.4159  55.2392  34.9827
 PS7  OAI   O  OH1   0  -0.729  23.0295  55.1274  42.6903
 PS7  OAJ   O  O     0  -0.691  21.0833  53.1252  41.3829
 PS7  OAK   O  O     0  -0.688  23.9757  54.6092  40.2951
 PS7  OAL   O  OH1   0  -0.714  23.4878  57.0033  41.2646
 PS7  OAM   O  OH1   0  -0.722  19.1977  54.8063  40.6206
 PS7  CAN   C  C1    0  -0.247  14.1628  54.6386  40.1694
 PS7  CAO   C  C1    0  -0.256  11.8541  59.4419  38.3535
 PS7  CAP   C  C1    0  -0.270  15.8662  50.7518  38.8885
 PS7  CAQ   C  C1    0  -0.264  15.4665  56.8516  36.4639
 PS7  CAR   C  C1    0  -0.231  17.8051  52.0641  36.4508
 PS7  CAS   C  CH2   0  -0.510  14.5806  53.3125  39.6160
 PS7  CAT   C  CH2   0  -0.493  13.2970  59.1799  38.0539
 PS7  CAU   C  CH2   0  -0.491  16.4308  49.5246  38.2448
 PS7  CAV   C  CH2   0  -0.494  16.8787  56.4872  36.1317
 PS7  CAW   C  CH2   0  -0.473  15.8982  52.8562  40.2380
 PS7  CAX   C  CH2   0  -0.509  13.5773  57.6869  37.8249
 PS7  CAY   C  CH2   0  -0.487  16.8809  49.8084  36.7971
 PS7  CAZ   C  CH2   0  -0.201  20.2983  54.6614  37.8712
 PS7  CBA   C  CH2   0  -0.432  17.0483  54.9841  35.8669
 PS7  OBB   O  O2    0  -0.570  20.7216  53.7944  38.9520
 PS7  OBC   O  O2    0  -0.697  21.5866  55.5244  40.6241
 PS7  CBD   C  C     0   0.081  13.0664  54.9424  40.8683
 PS7  CBE   C  C     0   0.084  11.3143  59.7548  39.5349
 PS7  CBF   C  C     0   0.125  16.5028  51.5792  39.7190
 PS7  CBG   C  C     0   0.129  15.0340  57.3853  37.6087
 PS7  CBH   C  C     0   0.114  18.0295  50.7762  36.7229
 PS7  CBI   C  CH1   0  -0.305  18.8272  53.1277  36.3421
 PS7  CBJ   C  CH1   0  -0.252  18.9600  54.2375  37.3627
 PS7  CBK   C  CT    0   0.004  18.4969  54.5511  35.9677
 PS7  PBL   P  P     0   1.455  23.1335  55.4664  41.1439
 PS7  PBM   P  P     0   1.501  20.6541  54.2007  40.4706
 PS7  HAA   H  HCH3  0   0.236  13.6513  57.0133  41.1403
 PS7  HAAA  H  HCH3  0   0.231  11.9230  56.7621  40.9010
 PS7  HAAB  H  HCH3  0   0.238  12.6553  56.3546  42.4396
 PS7  HAB   H  HCH3  0   0.240  12.1570  52.9601  40.8718
 PS7  HABA  H  HCH3  0   0.234  11.8517  53.9268  42.3123
 PS7  HABB  H  HCH3  0   0.234  11.0210  54.3050  40.8203
 PS7  HAC   H  HCH3  0   0.235   9.3055  59.8268  38.7362
 PS7  HACA  H  HCH3  0   0.230   9.4092  59.2930  40.4174
 PS7  HACB  H  HCH3  0   0.230   9.6227  60.9863  40.0307
 PS7  HAD   H  HCH3  0   0.234  13.1390  59.6573  40.7196
 PS7  HADA  H  HCH3  0   0.239  12.0333  60.9602  41.1588
 PS7  HADB  H  HCH3  0   0.234  11.6570  59.3098  41.6017
 PS7  HAE   H  HCH3  0   0.231  18.0538  51.7273  41.2061
 PS7  HAEA  H  HCH3  0   0.233  18.2170  50.3137  40.1718
 PS7  HAEB  H  HCH3  0   0.252  18.6073  51.9098  39.5478
 PS7  HAF   H  HCH3  0   0.238  15.3954  57.7884  39.6951
 PS7  HAFA  H  HCH3  0   0.237  16.7526  57.0202  38.8903
 PS7  HAFB  H  HCH3  0   0.252  16.4085  58.7213  38.6162
 PS7  HAG   H  HCH3  0   0.235  19.3744  49.7180  38.0111
 PS7  HAGA  H  HCH3  0   0.234  19.6631  49.4407  36.3065
 PS7  HAGB  H  HCH3  0   0.239  20.1665  50.9590  37.0576
 PS7  HAH   H  HCH3  0   0.232  20.4420  54.8774  35.0468
 PS7  HAHA  H  HCH3  0   0.236  19.0741  55.0536  33.9622
 PS7  HAHB  H  HCH3  0   0.234  19.4403  56.3198  35.1316
 PS7  HOAI  H  HOH1  0   0.501  22.7676  54.2144  42.8793
 PS7  HOAL  H  HOH1  0   0.512  23.9000  57.3811  40.4757
 PS7  HOAM  H  HOH1  0   0.510  18.9516  55.0972  41.5099
 PS7  HAN   H  H     0   0.230  14.8716  55.4413  39.9774
 PS7  HAO   H  H     0   0.221  11.1781  59.3383  37.5073
 PS7  HAP   H  H     0   0.222  14.8615  51.0082  38.5652
 PS7  HAQ   H  H     0   0.219  14.7294  56.6396  35.6921
 PS7  HAR   H  H     0   0.216  16.7744  52.3552  36.2764
 PS7  HAS   H  HCH2  0   0.233  13.8087  52.5560  39.7644
 PS7  HASA  H  HCH2  0   0.230  14.7181  53.4050  38.5324
 PS7  HAT   H  HCH2  0   0.234  13.5896  59.7298  37.1541
 PS7  HATA  H  HCH2  0   0.236  13.9335  59.5553  38.8568
 PS7  HAU   H  HCH2  0   0.228  17.2685  49.1164  38.8129
 PS7  HAUA  H  HCH2  0   0.234  15.6696  48.7402  38.2151
 PS7  HAV   H  HCH2  0   0.237  17.2035  57.0501  35.2512
 PS7  HAVA  H  HCH2  0   0.233  17.5501  56.7864  36.9400
 PS7  HAW   H  HCH2  0   0.229  16.6434  53.6516  40.1112
 PS7  HAWA  H  HCH2  0   0.234  15.7716  52.7693  41.3241
 PS7  HAX   H  HCH2  0   0.248  13.2265  57.1312  38.7018
 PS7  HAXA  H  HCH2  0   0.231  12.9880  57.3334  36.9743
 PS7  HAY   H  HCH2  0   0.228  17.1611  48.8604  36.3263
 PS7  HAYA  H  HCH2  0   0.230  16.0266  50.1958  36.2354
 PS7  HAZ   H  HCH2  0   0.251  20.2791  55.7023  38.2031
 PS7  HAZA  H  HCH2  0   0.251  21.0726  54.5762  37.1111
 PS7  HBA   H  HCH2  0   0.226  16.4454  54.4387  36.5977
 PS7  HBAA  H  HCH2  0   0.229  16.6431  54.7283  34.8823
 PS7  HBI   H  HCH1  0   0.251  19.7828  52.7924  35.9461
 PS7  HBJ   H  HCH1  0   0.261  18.1749  54.2841  38.1133

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
 PS7  CAA  CBD   single  1.502  0.020  1.502
 PS7  CAB  CBD   single  1.500  0.020  1.500
 PS7  CAC  CBE   single  1.501  0.020  1.501
 PS7  CAD  CBE   single  1.500  0.020  1.500
 PS7  CAE  CBF   single  1.502  0.020  1.502
 PS7  CAF  CBG   single  1.508  0.020  1.508
 PS7  CAG  CBH   single  1.499  0.020  1.499
 PS7  CAH  CBK   single  1.513  0.020  1.513
 PS7  OAI  PBL   single  1.587  0.020  1.587
 PS7  OAJ  PBM   double  1.474  0.020  1.474
 PS7  OAK  PBL   double  1.471  0.020  1.471
 PS7  OAL  PBL   single  1.582  0.020  1.582
 PS7  OAM  PBM   single  1.584  0.020  1.584
 PS7  CAN  CAS   single  1.496  0.020  1.496
 PS7  CAN  CBD   double  1.335  0.020  1.335
 PS7  CAO  CAT   single  1.497  0.020  1.497
 PS7  CAO  CBE   double  1.336  0.020  1.336
 PS7  CAP  CAU   single  1.496  0.020  1.496
 PS7  CAP  CBF   double  1.334  0.020  1.334
 PS7  CAQ  CAV   single  1.496  0.020  1.496
 PS7  CAQ  CBG   double  1.335  0.020  1.335
 PS7  CAR  CBH   double  1.335  0.020  1.335
 PS7  CAR  CBI   single  1.479  0.020  1.479
 PS7  CAS  CAW   single  1.527  0.020  1.527
 PS7  CAT  CAX   single  1.536  0.020  1.536
 PS7  CAU  CAY   single  1.542  0.020  1.542
 PS7  CAV  CBA   single  1.536  0.020  1.536
 PS7  CAW  CBF   single  1.505  0.020  1.505
 PS7  CAX  CBG   single  1.503  0.020  1.503
 PS7  CAY  CBH   single  1.504  0.020  1.504
 PS7  CAZ  OBB   single  1.449  0.020  1.449
 PS7  CAZ  CBJ   single  1.493  0.020  1.493
 PS7  CBA  CBK   single  1.515  0.020  1.515
 PS7  OBB  PBM   single  1.573  0.020  1.573
 PS7  OBC  PBL   single  1.633  0.020  1.633
 PS7  OBC  PBM   single  1.626  0.020  1.626
 PS7  CBI  CBJ   single  1.514  0.020  1.514
 PS7  CBI  CBK   single  1.508  0.020  1.508
 PS7  CBJ  CBK   single  1.503  0.020  1.503
 PS7  CAA  HAA   single  0.970  0.020  1.090
 PS7  CAA  HAAA  single  0.970  0.020  1.090
 PS7  CAA  HAAB  single  0.970  0.020  1.090
 PS7  CAB  HAB   single  0.970  0.020  1.090
 PS7  CAB  HABA  single  0.970  0.020  1.090
 PS7  CAB  HABB  single  0.970  0.020  1.090
 PS7  CAC  HAC   single  0.970  0.020  1.090
 PS7  CAC  HACA  single  0.970  0.020  1.090
 PS7  CAC  HACB  single  0.970  0.020  1.090
 PS7  CAD  HAD   single  0.970  0.020  1.090
 PS7  CAD  HADA  single  0.970  0.020  1.090
 PS7  CAD  HADB  single  0.970  0.020  1.090
 PS7  CAE  HAE   single  0.970  0.020  1.090
 PS7  CAE  HAEA  single  0.970  0.020  1.090
 PS7  CAE  HAEB  single  0.970  0.020  1.090
 PS7  CAF  HAF   single  0.970  0.020  1.090
 PS7  CAF  HAFA  single  0.970  0.020  1.090
 PS7  CAF  HAFB  single  0.970  0.020  1.090
 PS7  CAG  HAG   single  0.970  0.020  1.090
 PS7  CAG  HAGA  single  0.970  0.020  1.090
 PS7  CAG  HAGB  single  0.970  0.020  1.090
 PS7  CAH  HAH   single  0.970  0.020  1.090
 PS7  CAH  HAHA  single  0.970  0.020  1.090
 PS7  CAH  HAHB  single  0.970  0.020  1.090
 PS7  OAI  HOAI  single  0.850  0.020  0.980
 PS7  OAL  HOAL  single  0.850  0.020  0.980
 PS7  OAM  HOAM  single  0.850  0.020  0.980
 PS7  CAN  HAN   single  0.930  0.020  1.080
 PS7  CAO  HAO   single  0.930  0.020  1.080
 PS7  CAP  HAP   single  0.930  0.020  1.080
 PS7  CAQ  HAQ   single  0.930  0.020  1.080
 PS7  CAR  HAR   single  0.930  0.020  1.080
 PS7  CAS  HAS   single  0.970  0.020  1.090
 PS7  CAS  HASA  single  0.970  0.020  1.090
 PS7  CAT  HAT   single  0.970  0.020  1.090
 PS7  CAT  HATA  single  0.970  0.020  1.090
 PS7  CAU  HAU   single  0.970  0.020  1.090
 PS7  CAU  HAUA  single  0.970  0.020  1.090
 PS7  CAV  HAV   single  0.970  0.020  1.090
 PS7  CAV  HAVA  single  0.970  0.020  1.090
 PS7  CAW  HAW   single  0.970  0.020  1.090
 PS7  CAW  HAWA  single  0.970  0.020  1.090
 PS7  CAX  HAX   single  0.970  0.020  1.090
 PS7  CAX  HAXA  single  0.970  0.020  1.090
 PS7  CAY  HAY   single  0.970  0.020  1.090
 PS7  CAY  HAYA  single  0.970  0.020  1.090
 PS7  CAZ  HAZ   single  0.970  0.020  1.090
 PS7  CAZ  HAZA  single  0.970  0.020  1.090
 PS7  CBA  HBA   single  0.970  0.020  1.090
 PS7  CBA  HBAA  single  0.970  0.020  1.090
 PS7  CBI  HBI   single  0.970  0.020  1.090
 PS7  CBJ  HBJ   single  0.970  0.020  1.090

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
 PS7  HAAB  CAA  HAAA  106.48  3.000
 PS7  HAAB  CAA  HAA   107.83  3.000
 PS7  HAAA  CAA  HAA   107.63  3.000
 PS7  HAAB  CAA  CBD   111.11  3.000
 PS7  HAAA  CAA  CBD   110.85  3.000
 PS7  HAA   CAA  CBD   112.65  3.000
 PS7  HABB  CAB  HABA  106.27  3.000
 PS7  HABB  CAB  HAB   107.72  3.000
 PS7  HABA  CAB  HAB   107.73  3.000
 PS7  HABB  CAB  CBD   110.45  3.000
 PS7  HABA  CAB  CBD   110.45  3.000
 PS7  HAB   CAB  CBD   113.88  3.000
 PS7  HACB  CAC  HACA  106.33  3.000
 PS7  HACB  CAC  HAC   108.05  3.000
 PS7  HACA  CAC  HAC   108.08  3.000
 PS7  HACB  CAC  CBE   110.98  3.000
 PS7  HACA  CAC  CBE   110.93  3.000
 PS7  HAC   CAC  CBE   112.22  3.000
 PS7  HADB  CAD  HADA  106.33  3.000
 PS7  HADB  CAD  HAD   107.56  3.000
 PS7  HADA  CAD  HAD   107.96  3.000
 PS7  HADB  CAD  CBE   110.37  3.000
 PS7  HADA  CAD  CBE   110.70  3.000
 PS7  HAD   CAD  CBE   113.60  3.000
 PS7  HAEB  CAE  HAEA  107.31  3.000
 PS7  HAEB  CAE  HAE   107.14  3.000
 PS7  HAEA  CAE  HAE   107.54  3.000
 PS7  HAEB  CAE  CBF   109.87  3.000
 PS7  HAEA  CAE  CBF   113.44  3.000
 PS7  HAE   CAE  CBF   111.27  3.000
 PS7  HAFB  CAF  HAFA  107.26  3.000
 PS7  HAFB  CAF  HAF   106.49  3.000
 PS7  HAFA  CAF  HAF   107.18  3.000
 PS7  HAFB  CAF  CBG   111.79  3.000
 PS7  HAFA  CAF  CBG   112.72  3.000
 PS7  HAF   CAF  CBG   111.07  3.000
 PS7  HAGB  CAG  HAGA  108.22  3.000
 PS7  HAGB  CAG  HAG   107.07  3.000
 PS7  HAGA  CAG  HAG   106.42  3.000
 PS7  HAGB  CAG  CBH   113.15  3.000
 PS7  HAGA  CAG  CBH   111.18  3.000
 PS7  HAG   CAG  CBH   110.49  3.000
 PS7  HAHB  CAH  HAHA  107.62  3.000
 PS7  HAHB  CAH  HAH   107.43  3.000
 PS7  HAHA  CAH  HAH   107.05  3.000
 PS7  HAHB  CAH  CBK   112.04  3.000
 PS7  HAHA  CAH  CBK   109.94  3.000
 PS7  HAH   CAH  CBK   112.50  3.000
 PS7  HOAI  OAI  PBL   114.17  3.000
 PS7  HOAL  OAL  PBL   114.38  3.000
 PS7  HOAM  OAM  PBM   115.84  3.000
 PS7  HAN   CAN  CBD   117.35  3.000
 PS7  HAN   CAN  CAS   114.00  3.000
 PS7  CBD   CAN  CAS   128.64  3.000
 PS7  HAO   CAO  CBE   117.32  3.000
 PS7  HAO   CAO  CAT   115.26  3.000
 PS7  CBE   CAO  CAT   127.41  3.000
 PS7  HAP   CAP  CBF   118.71  3.000
 PS7  HAP   CAP  CAU   114.50  3.000
 PS7  CBF   CAP  CAU   126.61  3.000
 PS7  HAQ   CAQ  CBG   117.82  3.000
 PS7  HAQ   CAQ  CAV   115.76  3.000
 PS7  CBG   CAQ  CAV   126.42  3.000
 PS7  HAR   CAR  CBI   116.84  3.000
 PS7  HAR   CAR  CBH   116.82  3.000
 PS7  CBI   CAR  CBH   126.32  3.000
 PS7  HASA  CAS  HAS   106.36  3.000
 PS7  HASA  CAS  CAW   108.64  3.000
 PS7  HAS   CAS  CAW   110.37  3.000
 PS7  HASA  CAS  CAN   109.01  3.000
 PS7  HAS   CAS  CAN   111.51  3.000
 PS7  CAW   CAS  CAN   110.80  3.000
 PS7  HATA  CAT  HAT   106.03  3.000
 PS7  HATA  CAT  CAX   109.73  3.000
 PS7  HAT   CAT  CAX   108.48  3.000
 PS7  HATA  CAT  CAO   110.78  3.000
 PS7  HAT   CAT  CAO   109.53  3.000
 PS7  CAX   CAT  CAO   112.07  3.000
 PS7  HAUA  CAU  HAU   106.27  3.000
 PS7  HAUA  CAU  CAY   108.03  3.000
 PS7  HAU   CAU  CAY   109.48  3.000
 PS7  HAUA  CAU  CAP   109.71  3.000
 PS7  HAU   CAU  CAP   111.87  3.000
 PS7  CAY   CAU  CAP   111.28  3.000
 PS7  HAVA  CAV  HAV   105.79  3.000
 PS7  HAVA  CAV  CBA   109.13  3.000
 PS7  HAV   CAV  CBA   109.39  3.000
 PS7  HAVA  CAV  CAQ   110.44  3.000
 PS7  HAV   CAV  CAQ   109.49  3.000
 PS7  CBA   CAV  CAQ   112.40  3.000
 PS7  HAWA  CAW  HAW   104.49  3.000
 PS7  HAWA  CAW  CBF   108.69  3.000
 PS7  HAW   CAW  CBF   107.60  3.000
 PS7  HAWA  CAW  CAS   109.11  3.000
 PS7  HAW   CAW  CAS   108.81  3.000
 PS7  CBF   CAW  CAS   117.37  3.000
 PS7  HAXA  CAX  HAX   106.62  3.000
 PS7  HAXA  CAX  CBG   110.21  3.000
 PS7  HAX   CAX  CBG   108.88  3.000
 PS7  HAXA  CAX  CAT   109.38  3.000
 PS7  HAX   CAX  CAT   108.37  3.000
 PS7  CBG   CAX  CAT   113.15  3.000
 PS7  HAYA  CAY  HAY   106.61  3.000
 PS7  HAYA  CAY  CBH   110.09  3.000
 PS7  HAY   CAY  CBH   109.91  3.000
 PS7  HAYA  CAY  CAU   108.63  3.000
 PS7  HAY   CAY  CAU   108.60  3.000
 PS7  CBH   CAY  CAU   112.81  3.000
 PS7  HAZA  CAZ  HAZ   107.41  3.000
 PS7  HAZA  CAZ  CBJ   112.19  3.000
 PS7  HAZ   CAZ  CBJ   110.99  3.000
 PS7  HAZA  CAZ  OBB   105.44  3.000
 PS7  HAZ   CAZ  OBB   110.40  3.000
 PS7  CBJ   CAZ  OBB   110.25  3.000
 PS7  HBAA  CBA  HBA   106.29  3.000
 PS7  HBAA  CBA  CBK   110.29  3.000
 PS7  HBA   CBA  CBK   109.89  3.000
 PS7  HBAA  CBA  CAV   110.05  3.000
 PS7  HBA   CBA  CAV   108.19  3.000
 PS7  CBK   CBA  CAV   111.95  3.000
 PS7  PBM   OBB  CAZ   123.57  3.000
 PS7  PBM   OBC  PBL   122.97  3.000
 PS7  CAN   CBD  CAB   124.98  3.000
 PS7  CAN   CBD  CAA   121.11  3.000
 PS7  CAB   CBD  CAA   113.91  3.000
 PS7  CAO   CBE  CAD   124.68  3.000
 PS7  CAO   CBE  CAC   121.03  3.000
 PS7  CAD   CBE  CAC   114.28  3.000
 PS7  CAW   CBF  CAP   123.31  3.000
 PS7  CAW   CBF  CAE   113.17  3.000
 PS7  CAP   CBF  CAE   123.48  3.000
 PS7  CAX   CBG  CAQ   121.16  3.000
 PS7  CAX   CBG  CAF   115.47  3.000
 PS7  CAQ   CBG  CAF   123.37  3.000
 PS7  CAY   CBH  CAR   120.16  3.000
 PS7  CAY   CBH  CAG   115.72  3.000
 PS7  CAR   CBH  CAG   124.06  3.000
 PS7  HBI   CBI  CBK   113.14  3.000
 PS7  HBI   CBI  CBJ   113.24  3.000
 PS7  CBK   CBI  CBJ    59.64  3.000
 PS7  HBI   CBI  CAR   114.35  3.000
 PS7  CBK   CBI  CAR   123.06  3.000
 PS7  CBJ   CBI  CAR   122.57  3.000
 PS7  HBJ   CBJ  CBK   114.16  3.000
 PS7  HBJ   CBJ  CBI   115.69  3.000
 PS7  CBK   CBJ  CBI    60.01  3.000
 PS7  HBJ   CBJ  CAZ   113.58  3.000
 PS7  CBK   CBJ  CAZ   122.21  3.000
 PS7  CBI   CBJ  CAZ   121.10  3.000
 PS7  CBJ   CBK  CBI    60.35  3.000
 PS7  CBJ   CBK  CBA   114.58  3.000
 PS7  CBI   CBK  CBA   119.70  3.000
 PS7  CBJ   CBK  CAH   120.80  3.000
 PS7  CBI   CBK  CAH   117.25  3.000
 PS7  CBA   CBK  CAH   114.05  3.000
 PS7  OBC   PBL  OAL   101.65  3.000
 PS7  OBC   PBL  OAK   112.29  3.000
 PS7  OAL   PBL  OAK   118.81  3.000
 PS7  OBC   PBL  OAI   104.82  3.000
 PS7  OAL   PBL  OAI    98.51  3.000
 PS7  OAK   PBL  OAI   118.38  3.000
 PS7  OBC   PBM  OBB   106.06  3.000
 PS7  OBC   PBM  OAM   101.94  3.000
 PS7  OBB   PBM  OAM   103.27  3.000
 PS7  OBC   PBM  OAJ   111.62  3.000
 PS7  OBB   PBM  OAJ   113.35  3.000
 PS7  OAM   PBM  OAJ   119.20  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
 PS7  Var_01  CBJ  CBI  CBK  CAH   111.69  30.0  1
 PS7  Var_02  CBK  CBJ  CBI  CAR  -112.09  30.0  1
 PS7  Var_03  HAH  CAH  CBK  CBI   -30.30  30.0  3
 PS7  Var_04  CBI  CAR  CBH  CAG     3.15   0.0  2
 PS7  Var_05  CBK  CBA  CAV  CAQ  -161.87  30.0  3
 PS7  Var_06  CAS  CAN  CBD  CAA   179.25   0.0  2
 PS7  Var_07  CAT  CAO  CBE  CAC  -179.32   0.0  2
 PS7  Var_08  CAU  CAP  CBF  CAE    -2.63   0.0  2
 PS7  Var_09  CAV  CAQ  CBG  CAF     1.69   0.0  2
 PS7  Var_10  CAS  CAW  CBF  CAE   168.51  30.0  2
 PS7  Var_11  CAT  CAX  CBG  CAF    61.10  30.0  3
 PS7  Var_12  CAU  CAY  CBH  CAG    78.22  30.0  1
 PS7  Var_13  CBF  CAW  CAS  CAN  -176.06  30.0  3
 PS7  Var_14  CBG  CAX  CAT  CAO  -176.33  30.0  3
 PS7  Var_15  CBH  CAY  CAU  CAP    65.29  30.0  3
 PS7  Var_16  CBD  CAN  CAS  CAW  -117.90  30.0  1
 PS7  Var_17  CBE  CAO  CAT  CAX   106.16  30.0  1
 PS7  Var_18  CBF  CAP  CAU  CAY   -98.81  30.0  1
 PS7  Var_19  OBC  PBM  OBB  CAZ   -59.86  30.0  3
 PS7  Var_20  CBG  CAQ  CAV  CBA   117.95  30.0  2
 PS7  Var_21  HAB  CAB  CBD  CAA  -179.99  30.0  3
 PS7  Var_22  HAA  CAA  CBD  CAB   176.49  30.0  3
 PS7  Var_23  HAD  CAD  CBE  CAC   173.58  30.0  3
 PS7  Var_24  HAC  CAC  CBE  CAD  -179.12  30.0  3
 PS7  Var_25  HAE  CAE  CBF  CAP  -146.88  30.0  3
 PS7  Var_26  HAF  CAF  CBG  CAQ  -157.96  30.0  3
 PS7  Var_27  HAG  CAG  CBH  CAR   122.47  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
 PS7  chir_01  PBM  OAM  OBB  OBC  both
 PS7  chir_02  CBI  CAR  CBJ  CBK  both
 PS7  chir_03  CBJ  CBK  CBI  CAZ  both
 PS7  chir_04  CBK  CBI  CBA  CAH  both

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
 PS7  plan-1  CAA  0.020
 PS7  plan-1  CAB  0.020
 PS7  plan-1  CAN  0.020
 PS7  plan-1  CAS  0.020
 PS7  plan-1  CBD  0.020
 PS7  plan-1  HAN  0.020
 PS7  plan-2  CAC  0.020
 PS7  plan-2  CAD  0.020
 PS7  plan-2  CAO  0.020
 PS7  plan-2  CAT  0.020
 PS7  plan-2  CBE  0.020
 PS7  plan-2  HAO  0.020
 PS7  plan-3  CAE  0.020
 PS7  plan-3  CAP  0.020
 PS7  plan-3  CAU  0.020
 PS7  plan-3  CAW  0.020
 PS7  plan-3  CBF  0.020
 PS7  plan-3  HAP  0.020
 PS7  plan-4  CAF  0.020
 PS7  plan-4  CAQ  0.020
 PS7  plan-4  CAV  0.020
 PS7  plan-4  CAX  0.020
 PS7  plan-4  CBG  0.020
 PS7  plan-4  HAQ  0.020
 PS7  plan-5  CAG  0.020
 PS7  plan-5  CAR  0.020
 PS7  plan-5  CAY  0.020
 PS7  plan-5  CBH  0.020
 PS7  plan-5  CBI  0.020
 PS7  plan-5  HAR  0.020

