# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 12:51:40 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: 4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCNC(=O)Oc1ccc(C[C@@H]2CN(Cc3cncn3C)c4ccc(cc4CN2[S](=O)(=O)c5ccc(OC)cc5)C#N)cc1
#
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
 7TM  7TM  '4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate'  ligand  90  48  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7TM
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
 7TM  CAA  C  CH3   0  -0.662  13.9580   0.7046  -0.5470
 7TM  CAV  C  CH2   0  -0.420  12.6401  -0.0380  -0.3760
 7TM  CAW  C  CH2   0  -0.407  11.4340   0.8933  -0.3959
 7TM  CAX  C  CH2   0  -0.417  10.1074   0.1622  -0.2349
 7TM  CAY  C  CH2   0  -0.473   8.9104   1.1030  -0.2757
 7TM  CAZ  C  CH2   0  -0.233   7.5946   0.3614  -0.1081
 7TM  NBF  N  NH1   0  -0.663   6.4819   1.2861  -0.1960
 7TM  CBI  C  C     0   0.739   5.2148   0.8702  -0.2741
 7TM  OAE  O  O     0  -0.493   4.8437  -0.2820  -0.2793
 7TM  OBH  O  O2    0  -0.526   4.3724   1.9308  -0.3514
 7TM  CBM  C  CR6   0   0.353   3.0256   1.6898  -0.5166
 7TM  CAM  C  CR16  0  -0.289   2.5275   1.2962  -1.7474
 7TM  CAK  C  CR16  0  -0.316   1.1575   1.1486  -1.9088
 7TM  CAL  C  CR16  0  -0.293   2.1736   1.9278   0.5479
 7TM  CAJ  C  CR16  0  -0.281   0.8072   1.7817   0.3698
 7TM  CBK  C  CR6   0   0.120   0.2775   1.3916  -0.8577
 7TM  CBA  C  CH2   0  -0.524  -1.2069   1.1991  -1.0076
 7TM  CBR  C  CH1   0  -0.068  -1.6773  -0.0286  -0.2206
 7TM  CBD  C  CH2   0  -0.360  -1.0693  -1.3118  -0.7769
 7TM  NBS  N  NT    0  -0.504  -1.5528  -2.4901  -0.0936
 7TM  CBC  C  CH2   0  -0.379  -0.6538  -3.1951   0.8170
 7TM  CBP  C  CR5   0   0.236   0.2993  -2.2889   1.5149
 7TM  CAS  C  CR15  0  -0.232   0.1311  -1.4902   2.6136
 7TM  NBE  N  N     0  -0.449   1.2789  -0.8155   2.8988
 7TM  CAT  C  CR15  0   0.104   2.1359  -1.1945   1.9844
 7TM  NBU  N  NR5   0  -0.428   1.6022  -2.0857   1.1262
 7TM  CAC  C  CH3   0  -0.538   2.2861  -2.6966   0.0086
 7TM  CBQ  C  CR6   0   0.386  -2.6988  -3.1051  -0.5203
 7TM  CAR  C  CR16  0  -0.354  -2.8744  -4.4892  -0.3243
 7TM  CAI  C  CR16  0  -0.244  -4.0114  -5.1449  -0.7418
 7TM  CBJ  C  CR6   0  -0.015  -5.0265  -4.4388  -1.3828
 7TM  CAH  C  CSP   0   0.039  -6.2060  -5.0992  -1.8188
 7TM  NAD  N  NS    0  -0.271  -7.1632  -5.6375  -2.1742
 7TM  CAU  C  CR16  0  -0.307  -4.8768  -3.0628  -1.5679
 7TM  CBN  C  CR6   0   0.112  -3.7491  -2.3870  -1.1515
 7TM  CBB  C  CH2   0  -0.416  -3.7345  -0.8846  -1.3301
 7TM  NBT  N  N     0  -0.594  -3.1241  -0.1845  -0.2177
 7TM  SBV  S  S     0   1.380  -4.0517   0.2447   1.0657
 7TM  OAF  O  OS    0  -0.644  -5.1642  -0.6889   1.1349
 7TM  OAG  O  OS    0  -0.645  -3.1713   0.4135   2.2115
 7TM  CBO  C  CR6   0  -0.198  -4.7177   1.8299   0.6656
 7TM  CAP  C  CR16  0  -0.230  -5.9407   1.9283   0.0071
 7TM  CAN  C  CR16  0  -0.330  -6.4322   3.1685  -0.3430
 7TM  CBL  C  CR6   0   0.404  -5.7125   4.3279  -0.0353
 7TM  OBG  O  O2    0  -0.460  -6.2680   5.4850  -0.4094
 7TM  CAB  C  CH3   0  -0.442  -5.5851   6.6945  -0.1283
 7TM  CAO  C  CR16  0  -0.374  -4.4912   4.2228   0.6325
 7TM  CAQ  C  CR16  0  -0.227  -4.0012   2.9749   0.9811
 7TM  H1   H  HCH3  0   0.216  14.1021   1.4407   0.2465
 7TM  H2   H  HCH3  0   0.226  14.8101   0.0244  -0.5247
 7TM  H3   H  HCH3  0   0.216  13.9869   1.2393  -1.4986
 7TM  H4   H  HCH2  0   0.211  12.5332  -0.7832  -1.1700
 7TM  H5   H  HCH2  0   0.211  12.6507  -0.5965   0.5652
 7TM  H6   H  HCH2  0   0.210  11.5386   1.6373   0.4014
 7TM  H7   H  HCH2  0   0.209  11.4273   1.4557  -1.3364
 7TM  H8   H  HCH2  0   0.216  10.0066  -0.5874  -1.0268
 7TM  H9   H  HCH2  0   0.216  10.1077  -0.3900   0.7112
 7TM  H10  H  HCH2  0   0.230   9.0102   1.8548   0.5137
 7TM  H11  H  HCH2  0   0.231   8.9029   1.6440  -1.2272
 7TM  H12  H  HCH2  0   0.235   7.4988  -0.3975  -0.8882
 7TM  H13  H  HCH2  0   0.232   7.5828  -0.1625   0.8528
 7TM  H14  H  HNH1  0   0.406   6.6704   2.2758  -0.1635
 7TM  H15  H  HCR6  0   0.268   3.1960   1.1211  -2.5806
 7TM  H16  H  HCR6  0   0.256   0.7709   0.8393  -2.8723
 7TM  H17  H  HCR6  0   0.268   2.5719   2.2344   1.5064
 7TM  H18  H  HCR6  0   0.249   0.1463   1.9687   1.2083
 7TM  H19  H  HCH2  0   0.263  -1.7333   2.0817  -0.6359
 7TM  H20  H  HCH2  0   0.257  -1.4766   1.0924  -2.0621
 7TM  H21  H  HCH1  0   0.294  -1.3493   0.0687   0.8143
 7TM  H22  H  HCH2  0   0.275  -1.2452  -1.3985  -1.8529
 7TM  H23  H  HCH2  0   0.290   0.0114  -1.2447  -0.6749
 7TM  H24  H  HCH2  0   0.281  -1.2603  -3.6865   1.5796
 7TM  H25  H  HCH2  0   0.254  -0.1041  -3.9909   0.2994
 7TM  H26  H  HCR5  0   0.254  -0.7685  -1.3716   3.1991
 7TM  H27  H  HCR5  0   0.273   3.1567  -0.8577   1.8867
 7TM  H28  H  HCH3  0   0.250   1.8912  -2.3367  -0.9407
 7TM  H29  H  HCH3  0   0.281   3.3382  -2.4362   0.0560
 7TM  H30  H  HCH3  0   0.261   2.1890  -3.7797   0.0438
 7TM  H31  H  HCR6  0   0.289  -2.0968  -5.0779   0.1395
 7TM  H32  H  HCR6  0   0.276  -4.1033  -6.2105  -0.5799
 7TM  H33  H  HCR6  0   0.272  -5.6817  -2.5019  -2.0270
 7TM  H34  H  HCH2  0   0.293  -3.2061  -0.5936  -2.2403
 7TM  H35  H  HCH2  0   0.288  -4.7559  -0.5366  -1.4851
 7TM  H36  H  HCR6  0   0.281  -6.5207   1.0459  -0.2277
 7TM  H37  H  HCR6  0   0.278  -7.3835   3.2507  -0.8528
 7TM  H38  H  HCH3  0   0.235  -5.4404   6.8379   0.9450
 7TM  H39  H  HCH3  0   0.236  -4.6147   6.7369  -0.6284
 7TM  H40  H  HCH3  0   0.265  -6.2128   7.4957  -0.5088
 7TM  H41  H  HCR6  0   0.295  -3.9129   5.0975   0.8954
 7TM  H42  H  HCR6  0   0.285  -3.0582   2.9142   1.5087

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
 7TM  CAX  CAY  single    1.523  0.020  1.523
 7TM  CAX  CAW  single    1.523  0.020  1.523
 7TM  CAY  CAZ  single    1.520  0.020  1.520
 7TM  CAV  CAW  single    1.524  0.020  1.524
 7TM  CAV  CAA  single    1.522  0.020  1.522
 7TM  CAZ  NBF  single    1.449  0.020  1.449
 7TM  NBF  CBI  single    1.336  0.020  1.336
 7TM  CBI  OBH  single    1.357  0.020  1.357
 7TM  CBI  OAE  double    1.211  0.020  1.211
 7TM  OBH  CBM  single    1.378  0.020  1.378
 7TM  CAM  CBM  aromatic  1.385  0.020  1.385
 7TM  CAM  CAK  aromatic  1.387  0.020  1.387
 7TM  CBM  CAL  aromatic  1.384  0.020  1.384
 7TM  OAF  SBV  double    1.454  0.020  1.454
 7TM  CAK  CBK  aromatic  1.392  0.020  1.392
 7TM  OAG  SBV  double    1.455  0.020  1.455
 7TM  CAL  CAJ  aromatic  1.386  0.020  1.386
 7TM  SBV  CBO  single    1.765  0.020  1.765
 7TM  SBV  NBT  single    1.641  0.020  1.641
 7TM  CBK  CAJ  aromatic  1.393  0.020  1.393
 7TM  CBK  CBA  single    1.504  0.020  1.504
 7TM  CBO  CAP  aromatic  1.393  0.020  1.393
 7TM  CBO  CAQ  aromatic  1.387  0.020  1.387
 7TM  CAP  CAN  aromatic  1.379  0.020  1.379
 7TM  CAQ  CAO  aromatic  1.385  0.020  1.385
 7TM  NBT  CBR  single    1.455  0.020  1.455
 7TM  NBT  CBB  single    1.449  0.020  1.449
 7TM  CAN  CBL  aromatic  1.399  0.020  1.399
 7TM  CBR  CBA  single    1.532  0.020  1.532
 7TM  CBR  CBD  single    1.525  0.020  1.525
 7TM  CAO  CBL  aromatic  1.396  0.020  1.396
 7TM  CBL  OBG  single    1.337  0.020  1.337
 7TM  OBG  CAB  single    1.417  0.020  1.417
 7TM  CBB  CBN  single    1.513  0.020  1.513
 7TM  CBD  NBS  single    1.445  0.020  1.445
 7TM  CBN  CBQ  aromatic  1.420  0.020  1.420
 7TM  CBN  CAU  aromatic  1.379  0.020  1.379
 7TM  NBS  CBC  single    1.461  0.020  1.461
 7TM  NBS  CBQ  single    1.369  0.020  1.369
 7TM  CBC  CBP  single    1.489  0.020  1.489
 7TM  CBQ  CAR  aromatic  1.409  0.020  1.409
 7TM  CAU  CBJ  aromatic  1.396  0.020  1.396
 7TM  CAC  NBU  single    1.446  0.020  1.446
 7TM  CBP  NBU  aromatic  1.375  0.020  1.375
 7TM  CBP  CAS  aromatic  1.369  0.020  1.369
 7TM  CAR  CAI  aromatic  1.377  0.020  1.377
 7TM  CBJ  CAI  aromatic  1.393  0.020  1.393
 7TM  CBJ  CAH  single    1.420  0.020  1.420
 7TM  NBU  CAT  aromatic  1.347  0.020  1.347
 7TM  CAH  NAD  triple    1.154  0.020  1.154
 7TM  CAS  NBE  aromatic  1.362  0.020  1.362
 7TM  CAT  NBE  aromatic  1.309  0.020  1.309
 7TM  CAA  H1   single    0.970  0.020  1.090
 7TM  CAA  H2   single    0.970  0.020  1.090
 7TM  CAA  H3   single    0.970  0.020  1.090
 7TM  CAV  H4   single    0.970  0.020  1.090
 7TM  CAV  H5   single    0.970  0.020  1.090
 7TM  CAW  H6   single    0.970  0.020  1.090
 7TM  CAW  H7   single    0.970  0.020  1.090
 7TM  CAX  H8   single    0.970  0.020  1.090
 7TM  CAX  H9   single    0.970  0.020  1.090
 7TM  CAY  H10  single    0.970  0.020  1.090
 7TM  CAY  H11  single    0.970  0.020  1.090
 7TM  CAZ  H12  single    0.970  0.020  1.090
 7TM  CAZ  H13  single    0.970  0.020  1.090
 7TM  NBF  H14  single    0.860  0.020  1.020
 7TM  CAM  H15  single    0.930  0.020  1.080
 7TM  CAK  H16  single    0.930  0.020  1.080
 7TM  CAL  H17  single    0.930  0.020  1.080
 7TM  CAJ  H18  single    0.930  0.020  1.080
 7TM  CBA  H19  single    0.970  0.020  1.090
 7TM  CBA  H20  single    0.970  0.020  1.090
 7TM  CBR  H21  single    0.970  0.020  1.090
 7TM  CBD  H22  single    0.970  0.020  1.090
 7TM  CBD  H23  single    0.970  0.020  1.090
 7TM  CBC  H24  single    0.970  0.020  1.090
 7TM  CBC  H25  single    0.970  0.020  1.090
 7TM  CAS  H26  single    0.930  0.020  1.080
 7TM  CAT  H27  single    0.930  0.020  1.080
 7TM  CAC  H28  single    0.970  0.020  1.090
 7TM  CAC  H29  single    0.970  0.020  1.090
 7TM  CAC  H30  single    0.970  0.020  1.090
 7TM  CAR  H31  single    0.930  0.020  1.080
 7TM  CAI  H32  single    0.930  0.020  1.080
 7TM  CAU  H33  single    0.930  0.020  1.080
 7TM  CBB  H34  single    0.970  0.020  1.090
 7TM  CBB  H35  single    0.970  0.020  1.090
 7TM  CAP  H36  single    0.930  0.020  1.080
 7TM  CAN  H37  single    0.930  0.020  1.080
 7TM  CAB  H38  single    0.970  0.020  1.090
 7TM  CAB  H39  single    0.970  0.020  1.090
 7TM  CAB  H40  single    0.970  0.020  1.090
 7TM  CAO  H41  single    0.930  0.020  1.080
 7TM  CAQ  H42  single    0.930  0.020  1.080

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
 7TM  H3   CAA  H2   107.62  3.000
 7TM  H3   CAA  H1   107.44  3.000
 7TM  H2   CAA  H1   107.61  3.000
 7TM  H3   CAA  CAV  111.08  3.000
 7TM  H2   CAA  CAV  111.70  3.000
 7TM  H1   CAA  CAV  111.19  3.000
 7TM  H5   CAV  H4   106.11  3.000
 7TM  H5   CAV  CAW  109.31  3.000
 7TM  H4   CAV  CAW  109.24  3.000
 7TM  H5   CAV  CAA  109.70  3.000
 7TM  H4   CAV  CAA  109.59  3.000
 7TM  CAW  CAV  CAA  112.68  3.000
 7TM  H7   CAW  H6   106.06  3.000
 7TM  H7   CAW  CAX  109.37  3.000
 7TM  H6   CAW  CAX  109.40  3.000
 7TM  H7   CAW  CAV  109.25  3.000
 7TM  H6   CAW  CAV  109.27  3.000
 7TM  CAX  CAW  CAV  113.24  3.000
 7TM  H9   CAX  H8   106.24  3.000
 7TM  H9   CAX  CAY  109.56  3.000
 7TM  H8   CAX  CAY  109.33  3.000
 7TM  H9   CAX  CAW  109.45  3.000
 7TM  H8   CAX  CAW  109.41  3.000
 7TM  CAY  CAX  CAW  112.65  3.000
 7TM  H11  CAY  H10  106.74  3.000
 7TM  H11  CAY  CAZ  109.34  3.000
 7TM  H10  CAY  CAZ  109.55  3.000
 7TM  H11  CAY  CAX  109.51  3.000
 7TM  H10  CAY  CAX  109.47  3.000
 7TM  CAZ  CAY  CAX  112.09  3.000
 7TM  H13  CAZ  H12  107.06  3.000
 7TM  H13  CAZ  NBF  110.50  3.000
 7TM  H12  CAZ  NBF  109.42  3.000
 7TM  H13  CAZ  CAY  109.86  3.000
 7TM  H12  CAZ  CAY  109.65  3.000
 7TM  NBF  CAZ  CAY  110.28  3.000
 7TM  H14  NBF  CBI  119.01  3.000
 7TM  H14  NBF  CAZ  118.74  3.000
 7TM  CBI  NBF  CAZ  122.22  3.000
 7TM  OBH  CBI  OAE  123.61  3.000
 7TM  OAE  CBI  NBF  125.97  3.000
 7TM  OBH  CBI  NBF  110.42  3.000
 7TM  CBM  OBH  CBI  118.48  3.000
 7TM  CAL  CBM  CAM  120.73  3.000
 7TM  CAL  CBM  OBH  118.64  3.000
 7TM  CAM  CBM  OBH  120.51  3.000
 7TM  H15  CAM  CAK  120.20  3.000
 7TM  H15  CAM  CBM  120.53  3.000
 7TM  CAK  CAM  CBM  119.26  3.000
 7TM  H16  CAK  CBK  119.72  3.000
 7TM  H16  CAK  CAM  119.09  3.000
 7TM  CBK  CAK  CAM  121.18  3.000
 7TM  H17  CAL  CAJ  120.43  3.000
 7TM  H17  CAL  CBM  120.22  3.000
 7TM  CAJ  CAL  CBM  119.34  3.000
 7TM  H18  CAJ  CBK  119.89  3.000
 7TM  H18  CAJ  CAL  118.93  3.000
 7TM  CBK  CAJ  CAL  121.19  3.000
 7TM  CBA  CBK  CAJ  119.93  3.000
 7TM  CBA  CBK  CAK  121.75  3.000
 7TM  CAJ  CBK  CAK  118.29  3.000
 7TM  H20  CBA  H19  106.73  3.000
 7TM  H20  CBA  CBR  109.96  3.000
 7TM  H19  CBA  CBR  108.94  3.000
 7TM  H20  CBA  CBK  110.60  3.000
 7TM  H19  CBA  CBK  109.76  3.000
 7TM  CBR  CBA  CBK  110.75  3.000
 7TM  H21  CBR  NBT  107.87  3.000
 7TM  H21  CBR  CBD  107.55  3.000
 7TM  NBT  CBR  CBD  107.87  3.000
 7TM  H21  CBR  CBA  108.89  3.000
 7TM  CBD  CBR  CBA  111.37  3.000
 7TM  NBT  CBR  CBA  113.08  3.000
 7TM  H23  CBD  H22  104.89  3.000
 7TM  H23  CBD  NBS  109.78  3.000
 7TM  H22  CBD  NBS  110.28  3.000
 7TM  H23  CBD  CBR  108.06  3.000
 7TM  H22  CBD  CBR  111.19  3.000
 7TM  NBS  CBD  CBR  112.34  3.000
 7TM  CBQ  NBS  CBC  119.51  3.000
 7TM  CBQ  NBS  CBD  119.93  3.000
 7TM  CBC  NBS  CBD  118.83  3.000
 7TM  H25  CBC  H24  106.35  3.000
 7TM  H25  CBC  CBP  110.00  3.000
 7TM  H24  CBC  CBP  107.60  3.000
 7TM  H25  CBC  NBS  111.36  3.000
 7TM  H24  CBC  NBS  108.11  3.000
 7TM  CBP  CBC  NBS  113.10  3.000
 7TM  NBU  CBP  CAS  104.90  3.000
 7TM  CAS  CBP  CBC  130.75  3.000
 7TM  NBU  CBP  CBC  124.34  3.000
 7TM  H26  CAS  NBE  122.29  3.000
 7TM  H26  CAS  CBP  126.99  3.000
 7TM  NBE  CAS  CBP  110.72  3.000
 7TM  CAT  NBE  CAS  105.19  3.000
 7TM  H27  CAT  NBU  121.56  3.000
 7TM  H27  CAT  NBE  126.29  3.000
 7TM  NBU  CAT  NBE  112.15  3.000
 7TM  CAC  NBU  CAT  125.77  3.000
 7TM  CAT  NBU  CBP  107.04  3.000
 7TM  CAC  NBU  CBP  127.19  3.000
 7TM  H30  CAC  H29  108.91  3.000
 7TM  H30  CAC  H28  108.95  3.000
 7TM  H29  CAC  H28  108.08  3.000
 7TM  H30  CAC  NBU  110.70  3.000
 7TM  H29  CAC  NBU  108.88  3.000
 7TM  H28  CAC  NBU  111.25  3.000
 7TM  CBN  CBQ  CAR  117.80  3.000
 7TM  CAR  CBQ  NBS  120.16  3.000
 7TM  CBN  CBQ  NBS  122.04  3.000
 7TM  H31  CAR  CAI  117.71  3.000
 7TM  H31  CAR  CBQ  120.36  3.000
 7TM  CAI  CAR  CBQ  121.90  3.000
 7TM  H32  CAI  CBJ  120.42  3.000
 7TM  H32  CAI  CAR  119.59  3.000
 7TM  CBJ  CAI  CAR  119.99  3.000
 7TM  CAU  CBJ  CAH  120.43  3.000
 7TM  CAH  CBJ  CAI  120.71  3.000
 7TM  CAU  CBJ  CAI  118.85  3.000
 7TM  NAD  CAH  CBJ  180.00  3.000
 7TM  H33  CAU  CBN  118.81  3.000
 7TM  H33  CAU  CBJ  119.13  3.000
 7TM  CBN  CAU  CBJ  122.04  3.000
 7TM  CBB  CBN  CAU  117.31  3.000
 7TM  CAU  CBN  CBQ  119.42  3.000
 7TM  CBB  CBN  CBQ  123.19  3.000
 7TM  H35  CBB  H34  104.46  3.000
 7TM  H35  CBB  NBT  110.46  3.000
 7TM  H34  CBB  NBT  107.89  3.000
 7TM  H35  CBB  CBN  108.95  3.000
 7TM  H34  CBB  CBN  111.57  3.000
 7TM  NBT  CBB  CBN  113.15  3.000
 7TM  SBV  NBT  CBB  119.26  3.000
 7TM  CBB  NBT  CBR  117.97  3.000
 7TM  SBV  NBT  CBR  122.39  3.000
 7TM  CBO  SBV  OAG  107.61  3.000
 7TM  CBO  SBV  OAF  107.38  3.000
 7TM  OAG  SBV  OAF  120.00  3.000
 7TM  CBO  SBV  NBT  105.72  3.000
 7TM  OAG  SBV  NBT  107.72  3.000
 7TM  OAF  SBV  NBT  107.57  3.000
 7TM  CAQ  CBO  CAP  120.19  3.000
 7TM  CAQ  CBO  SBV  119.66  3.000
 7TM  CAP  CBO  SBV  120.13  3.000
 7TM  H36  CAP  CAN  119.17  3.000
 7TM  H36  CAP  CBO  121.05  3.000
 7TM  CAN  CAP  CBO  119.77  3.000
 7TM  H37  CAN  CBL  119.53  3.000
 7TM  H37  CAN  CAP  120.07  3.000
 7TM  CBL  CAN  CAP  120.40  3.000
 7TM  CAO  CBL  OBG  124.23  3.000
 7TM  OBG  CBL  CAN  116.23  3.000
 7TM  CAO  CBL  CAN  119.54  3.000
 7TM  CAB  OBG  CBL  118.88  3.000
 7TM  H40  CAB  H39  108.93  3.000
 7TM  H40  CAB  H38  108.89  3.000
 7TM  H39  CAB  H38  109.08  3.000
 7TM  H40  CAB  OBG  106.35  3.000
 7TM  H39  CAB  OBG  111.73  3.000
 7TM  H38  CAB  OBG  111.76  3.000
 7TM  H41  CAO  CAQ  118.59  3.000
 7TM  H41  CAO  CBL  121.56  3.000
 7TM  CAQ  CAO  CBL  119.85  3.000
 7TM  H42  CAQ  CAO  118.78  3.000
 7TM  H42  CAQ  CBO  120.98  3.000
 7TM  CAO  CAQ  CBO  120.24  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
 7TM  CONST_01  CBK  CAK  CAM  CBM     0.00   0.0  0
 7TM  CONST_02  CBK  CAJ  CAL  CBM     0.00   0.0  0
 7TM  CONST_03  CAJ  CAL  CBM  CAM     0.00   0.0  0
 7TM  CONST_04  CAJ  CBK  CAK  CAM     0.00   0.0  0
 7TM  CONST_05  CAL  CBM  CAM  CAK     0.00   0.0  0
 7TM  CONST_06  CAL  CAJ  CBK  CAK     0.00   0.0  0
 7TM  CONST_07  NBE  CAT  NBU  CBP     0.00   0.0  0
 7TM  CONST_08  CAT  NBE  CAS  CBP     0.00   0.0  0
 7TM  CONST_09  CAT  NBU  CBP  CAS     0.00   0.0  0
 7TM  CONST_10  NBU  CAT  NBE  CAS     0.00   0.0  0
 7TM  CONST_11  NBU  CBP  CAS  NBE     0.00   0.0  0
 7TM  CONST_12  CBJ  CAI  CAR  CBQ     0.00   0.0  0
 7TM  CONST_13  CAU  CBJ  CAI  CAR     0.00   0.0  0
 7TM  CONST_14  CBN  CAU  CBJ  CAI     0.00   0.0  0
 7TM  CONST_15  CBL  CAN  CAP  CBO     0.00   0.0  0
 7TM  CONST_16  CBL  CAO  CAQ  CBO     0.00   0.0  0
 7TM  CONST_17  CAO  CAQ  CBO  CAP     0.00   0.0  0
 7TM  CONST_18  CAO  CBL  CAN  CAP     0.00   0.0  0
 7TM  CONST_19  CAQ  CBO  CAP  CAN     0.00   0.0  0
 7TM  CONST_20  CAQ  CAO  CBL  CAN     0.00   0.0  0
 7TM  CONST_21  CAK  CAM  CBM  OBH   180.00   0.0  0
 7TM  CONST_22  CAJ  CAL  CBM  OBH   180.00   0.0  0
 7TM  CONST_23  CBA  CBK  CAK  CAM   180.00   0.0  0
 7TM  CONST_24  CBA  CBK  CAJ  CAL   180.00   0.0  0
 7TM  CONST_25  CAT  NBU  CBP  CBC   180.00   0.0  0
 7TM  CONST_26  NBE  CAS  CBP  CBC   180.00   0.0  0
 7TM  CONST_27  CAC  NBU  CBP  CAS   180.00   0.0  0
 7TM  CONST_28  CAC  NBU  CAT  NBE   180.00   0.0  0
 7TM  CONST_29  CAH  CBJ  CAI  CAR   180.00   0.0  0
 7TM  CONST_30  CBN  CAU  CBJ  CAH   180.00   0.0  0
 7TM  CONST_31  CAN  CAP  CBO  SBV   180.00   0.0  0
 7TM  CONST_32  CAO  CAQ  CBO  SBV   180.00   0.0  0
 7TM  CONST_33  OBG  CBL  CAN  CAP   180.00   0.0  0
 7TM  CONST_34  CAQ  CAO  CBL  OBG   180.00   0.0  0
 7TM  CONST_35  H16  CAK  CAM  CBM   180.00   0.0  0
 7TM  CONST_36  H18  CAJ  CAL  CBM   180.00   0.0  0
 7TM  CONST_37  H17  CAL  CBM  CAM   180.00   0.0  0
 7TM  CONST_38  H15  CAM  CBM  CAL   180.00   0.0  0
 7TM  CONST_39  H27  CAT  NBU  CBP   180.00   0.0  0
 7TM  CONST_40  H26  CAS  NBE  CAT   180.00   0.0  0
 7TM  CONST_41  H32  CAI  CAR  CBQ   180.00   0.0  0
 7TM  CONST_42  H33  CAU  CBJ  CAI   180.00   0.0  0
 7TM  CONST_43  H31  CAR  CAI  CBJ   180.00   0.0  0
 7TM  CONST_44  H37  CAN  CAP  CBO   180.00   0.0  0
 7TM  CONST_45  H41  CAO  CAQ  CBO   180.00   0.0  0
 7TM  CONST_46  H42  CAQ  CBO  CAP   180.00   0.0  0
 7TM  CONST_47  H36  CAP  CAN  CBL   180.00   0.0  0
 7TM  Var_01    CBR  CBA  CBK  CAK   108.75  30.0  2
 7TM  Var_02    NBU  CBP  CBC  NBS   -98.65  30.0  2
 7TM  Var_03    CAP  CBO  SBV  NBT    90.62  30.0  2
 7TM  Var_04    CAM  CBM  OBH  CBI   -75.45  30.0  2
 7TM  Var_05    CAO  CBL  OBG  CAB     0.48  30.0  2
 7TM  Var_06    H28  CAC  NBU  CBP    68.88  30.0  2
 7TM  Var_07    H38  CAB  OBG  CBL   -60.90  30.0  3
 7TM  Var_08    CAX  CAW  CAV  CAA   179.62  30.0  3
 7TM  Var_09    CAY  CAX  CAW  CAV  -179.22  30.0  1
 7TM  Var_10    CAZ  CAY  CAX  CAW  -179.76  30.0  3
 7TM  Var_11    NBF  CAZ  CAY  CAX  -178.16  30.0  3
 7TM  Var_12    CBI  NBF  CAZ  CAY   170.16  30.0  3
 7TM  Var_13    OBH  CBI  NBF  CAZ  -179.76  30.0  2
 7TM  Var_14    H1   CAA  CAV  CAW    59.44  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
 7TM  chir_01  CBR  NBT  CBA  CBD  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
 7TM  plan-1  CBC  0.020
 7TM  plan-1  CBP  0.020
 7TM  plan-1  CAS  0.020
 7TM  plan-1  NBE  0.020
 7TM  plan-1  CAT  0.020
 7TM  plan-1  NBU  0.020
 7TM  plan-1  CAC  0.020
 7TM  plan-1  H26  0.020
 7TM  plan-1  H27  0.020
 7TM  plan-2  OBH  0.020
 7TM  plan-2  CBM  0.020
 7TM  plan-2  CAM  0.020
 7TM  plan-2  CAK  0.020
 7TM  plan-2  CAL  0.020
 7TM  plan-2  CAJ  0.020
 7TM  plan-2  CBK  0.020
 7TM  plan-2  CBA  0.020
 7TM  plan-2  H15  0.020
 7TM  plan-2  H16  0.020
 7TM  plan-2  H17  0.020
 7TM  plan-2  H18  0.020
 7TM  plan-3  NBS  0.020
 7TM  plan-3  CBQ  0.020
 7TM  plan-3  CAR  0.020
 7TM  plan-3  CAI  0.020
 7TM  plan-3  CBJ  0.020
 7TM  plan-3  CAH  0.020
 7TM  plan-3  NAD  0.020
 7TM  plan-3  CAU  0.020
 7TM  plan-3  CBN  0.020
 7TM  plan-3  CBB  0.020
 7TM  plan-3  H31  0.020
 7TM  plan-3  H32  0.020
 7TM  plan-3  H33  0.020
 7TM  plan-4  SBV  0.020
 7TM  plan-4  CBO  0.020
 7TM  plan-4  CAP  0.020
 7TM  plan-4  CAN  0.020
 7TM  plan-4  CBL  0.020
 7TM  plan-4  OBG  0.020
 7TM  plan-4  CAO  0.020
 7TM  plan-4  CAQ  0.020
 7TM  plan-4  H36  0.020
 7TM  plan-4  H37  0.020
 7TM  plan-4  H41  0.020
 7TM  plan-4  H42  0.020
 7TM  plan-5  NBF  0.020
 7TM  plan-5  CBI  0.020
 7TM  plan-5  OAE  0.020
 7TM  plan-5  OBH  0.020

