# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 07:59:33 2020
#   Inital geometry file: a 190 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 trifluoromethanesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O[S](=O)(=O)C(F)(F)F)cc4)Cc5cncn5C)C#N
#
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
 7TO  7TO  '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 trifluoromethanesulfonate'  ligand  74  46  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7TO
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
 7TO  CAA  C  CH3   0  -0.440   4.9631   3.7631  -2.9259
 7TO  OBD  O  O2    0  -0.461   4.1791   2.6236  -3.2299
 7TO  CBH  C  CR6   0   0.407   3.1437   2.3240  -2.4375
 7TO  CAR  C  CR16  0  -0.343   2.4085   1.1857  -2.7862
 7TO  CAT  C  CR16  0  -0.221   1.3461   0.7822  -2.0074
 7TO  CAQ  C  CR16  0  -0.361   2.7702   3.0713  -1.3215
 7TO  CAS  C  CR16  0  -0.214   1.7008   2.6600  -0.5439
 7TO  CBK  C  CR6   0  -0.211   0.9983   1.5120  -0.8755
 7TO  SBT  S  S     0   1.403  -0.2591   0.8953   0.1931
 7TO  OAF  O  OS    0  -0.653  -0.7125   2.0056   1.0152
 7TO  OAG  O  OS    0  -0.636  -1.2076   0.1433  -0.6095
 7TO  NBP  N  N     0  -0.575   0.4766  -0.1837   1.2027
 7TO  CAZ  C  CH2   0  -0.419   1.4257   0.3112   2.1794
 7TO  CBJ  C  CR6   0   0.078   2.8066   0.5998   1.6214
 7TO  CAX  C  CR16  0  -0.301   3.4439   1.7269   2.0989
 7TO  CBF  C  CR6   0  -0.007   4.6646   2.1623   1.5831
 7TO  CAK  C  CSP   0   0.036   5.2776   3.3425   2.0820
 7TO  NAC  N  NS    0  -0.270   5.7776   4.3027   2.4822
 7TO  CAL  C  CR16  0  -0.242   5.2481   1.4431   0.5445
 7TO  CAU  C  CR16  0  -0.338   4.6376   0.3058   0.0658
 7TO  CBM  C  CR6   0   0.399   3.4187  -0.1634   0.5922
 7TO  NBO  N  NT    0  -0.511   2.8451  -1.3078   0.0985
 7TO  CBA  C  CH2   0  -0.395   3.4558  -1.9426  -1.0682
 7TO  CBL  C  CR5   0   0.248   2.6387  -3.0344  -1.6642
 7TO  CAV  C  CR15  0  -0.242   1.5773  -3.0073  -2.5296
 7TO  NBC  N  N     0  -0.441   1.1579  -4.2691  -2.8196
 7TO  CAW  C  CR15  0   0.087   1.9550  -5.0585  -2.1451
 7TO  NBQ  N  NR5   0  -0.429   2.8680  -4.3697  -1.4322
 7TO  CAB  C  CH3   0  -0.538   3.9008  -4.9454  -0.5995
 7TO  CBB  C  CH2   0  -0.354   1.9767  -2.0892   0.9546
 7TO  CBN  C  CH1   0  -0.070   0.5294  -1.6091   0.9048
 7TO  CAY  C  CH2   0  -0.526  -0.3406  -2.4064   1.8867
 7TO  CBG  C  CR6   0   0.166  -1.7663  -1.9495   1.8592
 7TO  CAN  C  CR16  0  -0.295  -2.6701  -2.4916   0.9514
 7TO  CAP  C  CR16  0  -0.276  -3.9664  -2.0123   0.8596
 7TO  CAM  C  CR16  0  -0.299  -2.1974  -0.9284   2.7000
 7TO  CAO  C  CR16  0  -0.258  -3.4931  -0.4405   2.6348
 7TO  CBI  C  CR6   0   0.291  -4.3523  -0.9839   1.6991
 7TO  OBE  O  OC2   0  -0.590  -5.6852  -0.5545   1.6298
 7TO  SBS  S  S     0   1.329  -6.0601   0.8831   1.0416
 7TO  OAD  O  OS    0  -0.592  -7.4630   1.0397   1.3062
 7TO  OAE  O  OS    0  -0.584  -5.0849   1.8761   1.4008
 7TO  CBR  C  CT    0   0.857  -5.8875   0.5866  -0.7777
 7TO  FAI  F  F     0  -0.269  -6.4281   1.6151  -1.4027
 7TO  FAJ  F  F     0  -0.263  -4.6136   0.4857  -1.0989
 7TO  FAH  F  F     0  -0.270  -6.5236  -0.5211  -1.1081
 7TO  H1   H  HCH3  0   0.235   4.3755   4.6831  -2.9652
 7TO  H2   H  HCH3  0   0.228   5.4304   3.6830  -1.9414
 7TO  H3   H  HCH3  0   0.266   5.7423   3.8110  -3.6815
 7TO  H4   H  HCR6  0   0.276   2.6826   0.6245  -3.6705
 7TO  H5   H  HCR6  0   0.274   0.7859  -0.0984  -2.2892
 7TO  H6   H  HCR6  0   0.287   3.3004   3.9690  -1.0365
 7TO  H7   H  HCR6  0   0.283   1.4257   3.2490   0.3199
 7TO  H8   H  HCH2  0   0.296   1.0328   1.2187   2.6357
 7TO  H9   H  HCH2  0   0.295   1.4650  -0.4152   2.9940
 7TO  H10  H  HCR6  0   0.273   2.9592   2.3136   2.8702
 7TO  H11  H  HCR6  0   0.274   6.1889   1.7620   0.1159
 7TO  H12  H  HCR6  0   0.287   5.1419  -0.2343  -0.7206
 7TO  H13  H  HCH2  0   0.284   3.5991  -1.1760  -1.8320
 7TO  H14  H  HCH2  0   0.265   4.4543  -2.3272  -0.8268
 7TO  H15  H  HCR5  0   0.256   1.1045  -2.1410  -2.9677
 7TO  H16  H  HCR5  0   0.282   1.9230  -6.1379  -2.1387
 7TO  H17  H  HCH3  0   0.268   4.8862  -4.6198  -0.9254
 7TO  H18  H  HCH3  0   0.260   3.7641  -4.6687   0.4450
 7TO  H19  H  HCH3  0   0.276   3.8509  -6.0276  -0.6781
 7TO  H20  H  HCH2  0   0.287   1.9923  -3.1310   0.6424
 7TO  H21  H  HCH2  0   0.273   2.3548  -2.0917   1.9810
 7TO  H22  H  HCH1  0   0.278   0.1585  -1.7741  -0.1074
 7TO  H23  H  HCH2  0   0.266  -0.2726  -3.4649   1.6234
 7TO  H24  H  HCH2  0   0.258   0.0675  -2.3092   2.8967
 7TO  H25  H  HCR6  0   0.256  -2.3617  -3.2981   0.2974
 7TO  H26  H  HCR6  0   0.276  -4.6634  -2.4447   0.1538
 7TO  H27  H  HCR6  0   0.258  -1.5160  -0.5049   3.4267
 7TO  H28  H  HCR6  0   0.280  -3.8196   0.3374   3.3109

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
 7TO  NBC  CAW  aromatic  1.309  0.020  1.309
 7TO  NBC  CAV  aromatic  1.361  0.020  1.361
 7TO  CAW  NBQ  aromatic  1.348  0.020  1.348
 7TO  CAV  CBL  aromatic  1.370  0.020  1.370
 7TO  NAC  CAK  triple    1.154  0.020  1.154
 7TO  CAK  CBF  single    1.420  0.020  1.420
 7TO  NBQ  CBL  aromatic  1.375  0.020  1.375
 7TO  NBQ  CAB  single    1.446  0.020  1.446
 7TO  CAL  CBF  aromatic  1.392  0.020  1.392
 7TO  CAL  CAU  aromatic  1.377  0.020  1.377
 7TO  CBL  CBA  single    1.488  0.020  1.488
 7TO  CBF  CAX  aromatic  1.395  0.020  1.395
 7TO  CAU  CBM  aromatic  1.408  0.020  1.408
 7TO  CAX  CBJ  aromatic  1.380  0.020  1.380
 7TO  CBM  NBO  single    1.372  0.020  1.372
 7TO  CBM  CBJ  aromatic  1.420  0.020  1.420
 7TO  CBA  NBO  single    1.462  0.020  1.462
 7TO  NBO  CBB  single    1.448  0.020  1.448
 7TO  CBJ  CAZ  single    1.517  0.020  1.517
 7TO  CAA  OBD  single    1.416  0.020  1.416
 7TO  CBB  CBN  single    1.526  0.020  1.526
 7TO  OBD  CBH  single    1.338  0.020  1.338
 7TO  OAD  SBS  deloc     1.436  0.020  1.436
 7TO  CAO  CAM  aromatic  1.386  0.020  1.386
 7TO  CAO  CBI  aromatic  1.382  0.020  1.382
 7TO  CAZ  NBP  single    1.449  0.020  1.449
 7TO  CAM  CBG  aromatic  1.391  0.020  1.391
 7TO  CBH  CAR  aromatic  1.399  0.020  1.399
 7TO  CBH  CAQ  aromatic  1.394  0.020  1.394
 7TO  OBE  SBS  single    1.598  0.020  1.598
 7TO  OBE  CBI  single    1.402  0.020  1.402
 7TO  CAR  CAT  aromatic  1.378  0.020  1.378
 7TO  OAE  SBS  deloc     1.437  0.020  1.437
 7TO  SBS  CBR  single    1.851  0.020  1.851
 7TO  CBI  CAP  aromatic  1.383  0.020  1.383
 7TO  CAQ  CAS  aromatic  1.385  0.020  1.385
 7TO  CAT  CBK  aromatic  1.391  0.020  1.391
 7TO  CBN  NBP  single    1.457  0.020  1.457
 7TO  CBN  CAY  single    1.535  0.020  1.535
 7TO  NBP  SBT  single    1.651  0.020  1.651
 7TO  CBG  CAY  single    1.497  0.020  1.497
 7TO  CBG  CAN  aromatic  1.391  0.020  1.391
 7TO  CAS  CBK  aromatic  1.386  0.020  1.386
 7TO  CBK  SBT  single    1.762  0.020  1.762
 7TO  CAP  CAN  aromatic  1.385  0.020  1.385
 7TO  SBT  OAG  double    1.452  0.020  1.452
 7TO  SBT  OAF  double    1.454  0.020  1.454
 7TO  CBR  FAH  single    1.319  0.020  1.319
 7TO  CBR  FAJ  single    1.318  0.020  1.318
 7TO  CBR  FAI  single    1.319  0.020  1.319
 7TO  CAA  H1   single    0.970  0.020  1.090
 7TO  CAA  H2   single    0.970  0.020  1.090
 7TO  CAA  H3   single    0.970  0.020  1.090
 7TO  CAR  H4   single    0.930  0.020  1.080
 7TO  CAT  H5   single    0.930  0.020  1.080
 7TO  CAQ  H6   single    0.930  0.020  1.080
 7TO  CAS  H7   single    0.930  0.020  1.080
 7TO  CAZ  H8   single    0.970  0.020  1.090
 7TO  CAZ  H9   single    0.970  0.020  1.090
 7TO  CAX  H10  single    0.930  0.020  1.080
 7TO  CAL  H11  single    0.930  0.020  1.080
 7TO  CAU  H12  single    0.930  0.020  1.080
 7TO  CBA  H13  single    0.970  0.020  1.090
 7TO  CBA  H14  single    0.970  0.020  1.090
 7TO  CAV  H15  single    0.930  0.020  1.080
 7TO  CAW  H16  single    0.930  0.020  1.080
 7TO  CAB  H17  single    0.970  0.020  1.090
 7TO  CAB  H18  single    0.970  0.020  1.090
 7TO  CAB  H19  single    0.970  0.020  1.090
 7TO  CBB  H20  single    0.970  0.020  1.090
 7TO  CBB  H21  single    0.970  0.020  1.090
 7TO  CBN  H22  single    0.970  0.020  1.090
 7TO  CAY  H23  single    0.970  0.020  1.090
 7TO  CAY  H24  single    0.970  0.020  1.090
 7TO  CAN  H25  single    0.930  0.020  1.080
 7TO  CAP  H26  single    0.930  0.020  1.080
 7TO  CAM  H27  single    0.930  0.020  1.080
 7TO  CAO  H28  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
 7TO  H3   CAA  H2   108.86  3.000
 7TO  H3   CAA  H1   108.88  3.000
 7TO  H2   CAA  H1   108.91  3.000
 7TO  H3   CAA  OBD  106.45  3.000
 7TO  H2   CAA  OBD  111.79  3.000
 7TO  H1   CAA  OBD  111.85  3.000
 7TO  CBH  OBD  CAA  118.78  3.000
 7TO  CAQ  CBH  CAR  119.65  3.000
 7TO  CAQ  CBH  OBD  124.16  3.000
 7TO  CAR  CBH  OBD  116.19  3.000
 7TO  H4   CAR  CAT  120.34  3.000
 7TO  H4   CAR  CBH  119.48  3.000
 7TO  CAT  CAR  CBH  120.18  3.000
 7TO  H5   CAT  CBK  120.66  3.000
 7TO  H5   CAT  CAR  119.40  3.000
 7TO  CBK  CAT  CAR  119.94  3.000
 7TO  H6   CAQ  CAS  118.52  3.000
 7TO  H6   CAQ  CBH  121.66  3.000
 7TO  CAS  CAQ  CBH  119.82  3.000
 7TO  H7   CAS  CBK  120.89  3.000
 7TO  H7   CAS  CAQ  118.90  3.000
 7TO  CBK  CAS  CAQ  120.20  3.000
 7TO  SBT  CBK  CAS  120.44  3.000
 7TO  SBT  CBK  CAT  119.23  3.000
 7TO  CAS  CBK  CAT  120.17  3.000
 7TO  NBP  SBT  OAG  106.89  3.000
 7TO  OAG  SBT  OAF  120.28  3.000
 7TO  NBP  SBT  OAF  106.99  3.000
 7TO  OAF  SBT  CBK  107.35  3.000
 7TO  OAG  SBT  CBK  108.19  3.000
 7TO  NBP  SBT  CBK  106.37  3.000
 7TO  CBN  NBP  CAZ  116.62  3.000
 7TO  CBN  NBP  SBT  122.04  3.000
 7TO  CAZ  NBP  SBT  118.75  3.000
 7TO  H9   CAZ  H8   104.75  3.000
 7TO  H9   CAZ  CBJ  111.60  3.000
 7TO  H8   CAZ  CBJ  108.90  3.000
 7TO  H9   CAZ  NBP  107.41  3.000
 7TO  H8   CAZ  NBP  109.31  3.000
 7TO  CBJ  CAZ  NBP  114.41  3.000
 7TO  CBM  CBJ  CAX  119.38  3.000
 7TO  CBM  CBJ  CAZ  123.83  3.000
 7TO  CAX  CBJ  CAZ  116.65  3.000
 7TO  H10  CAX  CBF  119.05  3.000
 7TO  H10  CAX  CBJ  118.81  3.000
 7TO  CBF  CAX  CBJ  122.08  3.000
 7TO  CAL  CBF  CAK  120.70  3.000
 7TO  CAL  CBF  CAX  118.79  3.000
 7TO  CAK  CBF  CAX  120.48  3.000
 7TO  NAC  CAK  CBF  180.00  3.000
 7TO  H11  CAL  CAU  119.43  3.000
 7TO  H11  CAL  CBF  120.53  3.000
 7TO  CAU  CAL  CBF  120.03  3.000
 7TO  H12  CAU  CBM  120.67  3.000
 7TO  H12  CAU  CAL  117.37  3.000
 7TO  CBM  CAU  CAL  121.94  3.000
 7TO  NBO  CBM  CAU  120.35  3.000
 7TO  NBO  CBM  CBJ  121.93  3.000
 7TO  CAU  CBM  CBJ  117.71  3.000
 7TO  CBB  NBO  CBA  119.21  3.000
 7TO  CBB  NBO  CBM  119.21  3.000
 7TO  CBA  NBO  CBM  118.34  3.000
 7TO  H14  CBA  H13  106.30  3.000
 7TO  H14  CBA  CBL  109.31  3.000
 7TO  H13  CBA  CBL  107.88  3.000
 7TO  H14  CBA  NBO  110.90  3.000
 7TO  H13  CBA  NBO  107.96  3.000
 7TO  CBL  CBA  NBO  114.13  3.000
 7TO  NBQ  CBL  CAV  104.78  3.000
 7TO  NBQ  CBL  CBA  123.61  3.000
 7TO  CAV  CBL  CBA  131.60  3.000
 7TO  H15  CAV  NBC  121.50  3.000
 7TO  H15  CAV  CBL  127.70  3.000
 7TO  NBC  CAV  CBL  110.80  3.000
 7TO  CAW  NBC  CAV  105.17  3.000
 7TO  H16  CAW  NBQ  121.86  3.000
 7TO  H16  CAW  NBC  126.00  3.000
 7TO  NBQ  CAW  NBC  112.14  3.000
 7TO  CAB  NBQ  CAW  125.80  3.000
 7TO  CAB  NBQ  CBL  127.09  3.000
 7TO  CAW  NBQ  CBL  107.11  3.000
 7TO  H19  CAB  H18  108.47  3.000
 7TO  H19  CAB  H17  108.55  3.000
 7TO  H18  CAB  H17  108.97  3.000
 7TO  H19  CAB  NBQ  108.79  3.000
 7TO  H18  CAB  NBQ  111.19  3.000
 7TO  H17  CAB  NBQ  110.81  3.000
 7TO  H21  CBB  H20  105.20  3.000
 7TO  H21  CBB  CBN  111.06  3.000
 7TO  H20  CBB  CBN  107.80  3.000
 7TO  H21  CBB  NBO  110.40  3.000
 7TO  H20  CBB  NBO  109.78  3.000
 7TO  CBN  CBB  NBO  112.32  3.000
 7TO  H22  CBN  CAY  108.80  3.000
 7TO  H22  CBN  CBB  107.78  3.000
 7TO  CAY  CBN  CBB  110.69  3.000
 7TO  H22  CBN  NBP  108.99  3.000
 7TO  CAY  CBN  NBP  110.90  3.000
 7TO  CBB  CBN  NBP  109.61  3.000
 7TO  H24  CAY  H23  106.58  3.000
 7TO  H24  CAY  CBG  110.18  3.000
 7TO  H23  CAY  CBG  110.51  3.000
 7TO  H24  CAY  CBN  109.45  3.000
 7TO  H23  CAY  CBN  108.28  3.000
 7TO  CBG  CAY  CBN  111.68  3.000
 7TO  CAM  CBG  CAN  118.63  3.000
 7TO  CAN  CBG  CAY  120.77  3.000
 7TO  CAM  CBG  CAY  120.53  3.000
 7TO  H25  CAN  CAP  118.95  3.000
 7TO  H25  CAN  CBG  119.95  3.000
 7TO  CAP  CAN  CBG  121.10  3.000
 7TO  H26  CAP  CBI  120.90  3.000
 7TO  H26  CAP  CAN  120.51  3.000
 7TO  CBI  CAP  CAN  118.58  3.000
 7TO  H27  CAM  CAO  118.84  3.000
 7TO  H27  CAM  CBG  119.86  3.000
 7TO  CAO  CAM  CBG  121.31  3.000
 7TO  H28  CAO  CBI  121.25  3.000
 7TO  H28  CAO  CAM  120.41  3.000
 7TO  CBI  CAO  CAM  118.34  3.000
 7TO  OBE  CBI  CAO  120.28  3.000
 7TO  OBE  CBI  CAP  117.59  3.000
 7TO  CAO  CBI  CAP  122.02  3.000
 7TO  SBS  OBE  CBI  121.11  3.000
 7TO  CBR  SBS  OAE  107.04  3.000
 7TO  CBR  SBS  OAD  106.84  3.000
 7TO  OAE  SBS  OAD  122.78  3.000
 7TO  CBR  SBS  OBE  101.29  3.000
 7TO  OAE  SBS  OBE  111.74  3.000
 7TO  OAD  SBS  OBE  105.03  3.000
 7TO  FAH  CBR  FAJ  109.93  3.000
 7TO  FAJ  CBR  FAI  109.90  3.000
 7TO  FAH  CBR  FAI  109.77  3.000
 7TO  FAI  CBR  SBS  107.60  3.000
 7TO  FAJ  CBR  SBS  110.00  3.000
 7TO  FAH  CBR  SBS  109.61  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
 7TO  CONST_01  CBK  CAT  CAR  CBH     0.00   0.0  0
 7TO  CONST_02  CBK  CAS  CAQ  CBH     0.00   0.0  0
 7TO  CONST_03  CAS  CAQ  CBH  CAR     0.00   0.0  0
 7TO  CONST_04  CAS  CBK  CAT  CAR     0.00   0.0  0
 7TO  CONST_05  CAQ  CBH  CAR  CAT     0.00   0.0  0
 7TO  CONST_06  CAQ  CAS  CBK  CAT     0.00   0.0  0
 7TO  CONST_07  CAL  CBF  CAX  CBJ     0.00   0.0  0
 7TO  CONST_08  CAL  CAU  CBM  CBJ     0.00   0.0  0
 7TO  CONST_09  CAU  CAL  CBF  CAX     0.00   0.0  0
 7TO  CONST_10  CAU  CBM  CBJ  CAX     0.00   0.0  0
 7TO  CONST_11  CBM  CAU  CAL  CBF     0.00   0.0  0
 7TO  CONST_12  CBM  CBJ  CAX  CBF     0.00   0.0  0
 7TO  CONST_13  CAW  NBC  CAV  CBL     0.00   0.0  0
 7TO  CONST_14  NBC  CAW  NBQ  CBL     0.00   0.0  0
 7TO  CONST_15  NBQ  CAW  NBC  CAV     0.00   0.0  0
 7TO  CONST_16  CAW  NBQ  CBL  CAV     0.00   0.0  0
 7TO  CONST_17  NBQ  CBL  CAV  NBC     0.00   0.0  0
 7TO  CONST_18  CBI  CAO  CAM  CBG     0.00   0.0  0
 7TO  CONST_19  CBI  CAP  CAN  CBG     0.00   0.0  0
 7TO  CONST_20  CAO  CAM  CBG  CAN     0.00   0.0  0
 7TO  CONST_21  CAO  CBI  CAP  CAN     0.00   0.0  0
 7TO  CONST_22  CAM  CAO  CBI  CAP     0.00   0.0  0
 7TO  CONST_23  CAM  CBG  CAN  CAP     0.00   0.0  0
 7TO  CONST_24  CAT  CAR  CBH  OBD   180.00   0.0  0
 7TO  CONST_25  CAS  CAQ  CBH  OBD   180.00   0.0  0
 7TO  CONST_26  SBT  CBK  CAT  CAR   180.00   0.0  0
 7TO  CONST_27  SBT  CBK  CAS  CAQ   180.00   0.0  0
 7TO  CONST_28  CAK  CBF  CAX  CBJ   180.00   0.0  0
 7TO  CONST_29  CAU  CAL  CBF  CAK   180.00   0.0  0
 7TO  CONST_30  NBC  CAV  CBL  CBA   180.00   0.0  0
 7TO  CONST_31  CAW  NBQ  CBL  CBA   180.00   0.0  0
 7TO  CONST_32  CAB  NBQ  CBL  CAV   180.00   0.0  0
 7TO  CONST_33  CAB  NBQ  CAW  NBC   180.00   0.0  0
 7TO  CONST_34  CAO  CAM  CBG  CAY   180.00   0.0  0
 7TO  CONST_35  CAP  CAN  CBG  CAY   180.00   0.0  0
 7TO  CONST_36  OBE  CBI  CAP  CAN   180.00   0.0  0
 7TO  CONST_37  OBE  CBI  CAO  CAM   180.00   0.0  0
 7TO  CONST_38  H5   CAT  CAR  CBH   180.00   0.0  0
 7TO  CONST_39  H7   CAS  CAQ  CBH   180.00   0.0  0
 7TO  CONST_40  H6   CAQ  CBH  CAR   180.00   0.0  0
 7TO  CONST_41  H4   CAR  CBH  CAQ   180.00   0.0  0
 7TO  CONST_42  H10  CAX  CBJ  CAZ     0.00   0.0  0
 7TO  CONST_43  H12  CAU  CBM  CBJ   180.00   0.0  0
 7TO  CONST_44  H11  CAL  CBF  CAX   180.00   0.0  0
 7TO  CONST_45  H16  CAW  NBQ  CBL   180.00   0.0  0
 7TO  CONST_46  H15  CAV  NBC  CAW   180.00   0.0  0
 7TO  CONST_47  H28  CAO  CAM  CBG   180.00   0.0  0
 7TO  CONST_48  H26  CAP  CAN  CBG   180.00   0.0  0
 7TO  CONST_49  H27  CAM  CBG  CAN   180.00   0.0  0
 7TO  CONST_50  H25  CAN  CBG  CAM   180.00   0.0  0
 7TO  Var_01    CAX  CBJ  CAZ  NBP   140.64  30.0  1
 7TO  Var_02    CBB  NBO  CBM  CBJ   -27.85  30.0  1
 7TO  Var_03    CBN  NBP  CAZ  CBJ    82.43  30.0  1
 7TO  Var_04    CBN  CBB  NBO  CBM    87.20  30.0  1
 7TO  Var_05    NBP  SBT  CBK  CAT    83.53  30.0  2
 7TO  Var_06    CAZ  NBP  SBT  CBK    68.10  30.0  1
 7TO  Var_07    CBL  CBA  NBO  CBM  -170.19  30.0  2
 7TO  Var_08    CAV  CBL  CBA  NBO    81.61  30.0  2
 7TO  Var_09    CAM  CBG  CAY  CBN   -89.53  30.0  2
 7TO  Var_10    CAR  CBH  OBD  CAA  -179.86  30.0  2
 7TO  Var_11    H17  CAB  NBQ  CBL   -57.15  30.0  2
 7TO  Var_12    OAD  SBS  OBE  CBI  -172.03  30.0  3
 7TO  Var_13    H1   CAA  OBD  CBH   -61.71  30.0  3
 7TO  Var_14    FAH  CBR  SBS  OBE    48.20  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
 7TO  chir_01  CBN  CBB  NBP  CAY  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
 7TO  plan-1  CBA  0.020
 7TO  plan-1  CBL  0.020
 7TO  plan-1  CAV  0.020
 7TO  plan-1  NBC  0.020
 7TO  plan-1  CAW  0.020
 7TO  plan-1  NBQ  0.020
 7TO  plan-1  CAB  0.020
 7TO  plan-1  H15  0.020
 7TO  plan-1  H16  0.020
 7TO  plan-2  OBD  0.020
 7TO  plan-2  CBH  0.020
 7TO  plan-2  CAR  0.020
 7TO  plan-2  CAT  0.020
 7TO  plan-2  CAQ  0.020
 7TO  plan-2  CAS  0.020
 7TO  plan-2  CBK  0.020
 7TO  plan-2  SBT  0.020
 7TO  plan-2  H4   0.020
 7TO  plan-2  H5   0.020
 7TO  plan-2  H6   0.020
 7TO  plan-2  H7   0.020
 7TO  plan-3  CAZ  0.020
 7TO  plan-3  CBJ  0.020
 7TO  plan-3  CAX  0.020
 7TO  plan-3  CBF  0.020
 7TO  plan-3  CAK  0.020
 7TO  plan-3  NAC  0.020
 7TO  plan-3  CAL  0.020
 7TO  plan-3  CAU  0.020
 7TO  plan-3  CBM  0.020
 7TO  plan-3  NBO  0.020
 7TO  plan-3  H10  0.020
 7TO  plan-3  H11  0.020
 7TO  plan-3  H12  0.020
 7TO  plan-4  CAY  0.020
 7TO  plan-4  CBG  0.020
 7TO  plan-4  CAN  0.020
 7TO  plan-4  CAP  0.020
 7TO  plan-4  CAM  0.020
 7TO  plan-4  CAO  0.020
 7TO  plan-4  CBI  0.020
 7TO  plan-4  OBE  0.020
 7TO  plan-4  H25  0.020
 7TO  plan-4  H26  0.020
 7TO  plan-4  H27  0.020
 7TO  plan-4  H28  0.020

