# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 08:40:37 2020
#   Inital geometry file: a 217 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 benzylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)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
 7TQ  7TQ  '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 benzylcarbamate'  ligand  85  49  .  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_7TQ
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
 7TQ  CAA  C  CH3   0  -0.440    6.5777   3.4614  -2.5526
 7TQ  OBG  O  O2    0  -0.461    5.6544   2.4835  -2.9958
 7TQ  CBM  C  CR6   0   0.406    4.5207   2.3074  -2.3080
 7TQ  CAS  C  CR16  0  -0.343    3.6733   1.2925  -2.7658
 7TQ  CAU  C  CR16  0  -0.224    2.5002   1.0153  -2.0981
 7TQ  CAR  C  CR16  0  -0.359    4.1511   3.0674  -1.1990
 7TQ  CAT  C  CR16  0  -0.214    2.9706   2.7838  -0.5335
 7TQ  CBP  C  CR6   0  -0.210    2.1531   1.7533  -0.9712
 7TQ  SBW  S  S     0   1.399    0.7348   1.2832  -0.0371
 7TQ  OAE  O  OS    0  -0.656    0.3428   2.4306   0.7671
 7TQ  OAF  O  OS    0  -0.643   -0.2215   0.6735  -0.9453
 7TQ  NBU  N  N     0  -0.573    1.2253   0.1061   1.0066
 7TQ  CBB  C  CH2   0  -0.418    2.1076   0.4681   2.0985
 7TQ  CBO  C  CR6   0   0.076    3.5666   0.6108   1.7074
 7TQ  CAY  C  CR16  0  -0.302    4.2624   1.6523   2.2874
 7TQ  CBJ  C  CR6   0  -0.007    5.5753   1.9573   1.9288
 7TQ  CAG  C  CSP   0   0.036    6.2503   3.0518   2.5322
 7TQ  NAC  N  NS    0  -0.270    6.8005   3.9418   3.0195
 7TQ  CAM  C  CR16  0  -0.243    6.1946   1.1963   0.9419
 7TQ  CAV  C  CR16  0  -0.338    5.5231   0.1450   0.3598
 7TQ  CBR  C  CR6   0   0.399    4.2078  -0.1957   0.7301
 7TQ  NBT  N  NT    0  -0.511    3.5760  -1.2597   0.1393
 7TQ  CBC  C  CH2   0  -0.391    4.2339  -1.9198  -0.9879
 7TQ  CBQ  C  CR5   0   0.244    3.3824  -2.9153  -1.6929
 7TQ  CAW  C  CR15  0  -0.240    2.4361  -2.7713  -2.6725
 7TQ  NBE  N  N     0  -0.441    1.9234  -3.9803  -3.0299
 7TQ  CAX  C  CR15  0   0.087    2.5499  -4.8530  -2.2817
 7TQ  NBV  N  NR5   0  -0.429    3.4406  -4.2679  -1.4570
 7TQ  CAB  C  CH3   0  -0.539    4.3077  -4.9504  -0.5221
 7TQ  CBD  C  CH2   0  -0.357    2.5283  -1.9500   0.8608
 7TQ  CBS  C  CH1   0  -0.070    1.1600  -1.3087   0.6574
 7TQ  CBA  C  CH2   0  -0.524    0.0979  -2.0317   1.4951
 7TQ  CBL  C  CR6   0   0.161   -1.2835  -1.5041   1.2526
 7TQ  CAO  C  CR16  0  -0.299   -1.7829  -0.4387   1.9945
 7TQ  CAQ  C  CR16  0  -0.298   -3.0478   0.0750   1.7474
 7TQ  CAN  C  CR16  0  -0.303   -2.0788  -2.0407   0.2442
 7TQ  CAP  C  CR16  0  -0.298   -3.3444  -1.5389  -0.0157
 7TQ  CBN  C  CR6   0   0.341   -3.8184  -0.4810   0.7418
 7TQ  OBH  O  O2    0  -0.525   -5.0633   0.0532   0.4729
 7TQ  CBI  C  C     0   0.741   -6.1297  -0.5507   1.0505
 7TQ  OAD  O  O     0  -0.500   -6.0385  -1.5322   1.7520
 7TQ  NBF  N  NH1   0  -0.652   -7.2632   0.0801   0.7166
 7TQ  CAZ  C  CH2   0  -0.322   -8.5461  -0.3049   1.2691
 7TQ  CBK  C  CR6   0   0.068   -9.6642   0.1646   0.3783
 7TQ  CAK  C  CR16  0  -0.281   -9.7906  -0.3378  -0.9160
 7TQ  CAI  C  CR16  0  -0.241  -10.8211   0.0894  -1.7393
 7TQ  CAH  C  CR16  0  -0.265  -11.7398   1.0266  -1.2790
 7TQ  CAJ  C  CR16  0  -0.240  -11.6203   1.5323   0.0071
 7TQ  CAL  C  CR16  0  -0.303  -10.5842   1.1039   0.8292
 7TQ  H1   H  HCH3  0   0.236    6.1572   4.4687  -2.5970
 7TQ  H2   H  HCH3  0   0.228    6.9202   3.2633  -1.5338
 7TQ  H3   H  HCH3  0   0.266    7.4291   3.4070  -3.2255
 7TQ  H4   H  HCR6  0   0.278    3.9471   0.7270  -3.6475
 7TQ  H5   H  HCR6  0   0.274    1.8537   0.2300  -2.4643
 7TQ  H6   H  HCR6  0   0.286    4.7705   3.8725  -0.8298
 7TQ  H7   H  HCR6  0   0.284    2.7016   3.3769   0.3294
 7TQ  H8   H  HCH2  0   0.296    1.7688   1.4052   2.5375
 7TQ  H9   H  HCH2  0   0.296    1.9738  -0.2748   2.8872
 7TQ  H10  H  HCR6  0   0.273    3.7578   2.2756   3.0161
 7TQ  H11  H  HCR6  0   0.275    7.2086   1.4157   0.6349
 7TQ  H12  H  HCR6  0   0.288    6.0524  -0.4317  -0.3829
 7TQ  H13  H  HCH2  0   0.284    4.5144  -1.1507  -1.7097
 7TQ  H14  H  HCH2  0   0.264    5.1670  -2.4009  -0.6699
 7TQ  H15  H  HCR5  0   0.255    2.1098  -1.8569  -3.1452
 7TQ  H16  H  HCR5  0   0.282    2.4036  -5.9228  -2.2956
 7TQ  H17  H  HCH3  0   0.268    5.3533  -4.7521  -0.7482
 7TQ  H18  H  HCH3  0   0.260    4.1034  -4.6387   0.5010
 7TQ  H19  H  HCH3  0   0.277    4.1320  -6.0197  -0.5969
 7TQ  H20  H  HCH2  0   0.287    2.4597  -2.9812   0.5223
 7TQ  H21  H  HCH2  0   0.274    2.7797  -2.0160   1.9233
 7TQ  H22  H  HCH1  0   0.278    0.9011  -1.4032  -0.3986
 7TQ  H23  H  HCH2  0   0.262    0.1413  -3.0964   1.2510
 7TQ  H24  H  HCH2  0   0.257    0.3559  -1.9460   2.5549
 7TQ  H25  H  HCR6  0   0.252   -1.1848  -0.0091   2.7881
 7TQ  H26  H  HCR6  0   0.267   -3.4312   0.9003   2.3343
 7TQ  H27  H  HCR6  0   0.248   -1.7091  -2.8709  -0.3461
 7TQ  H28  H  HCR6  0   0.267   -3.9555  -1.9678  -0.7998
 7TQ  H29  H  HNH1  0   0.407   -7.2031   0.9609   0.2290
 7TQ  H30  H  HCH2  0   0.265   -8.5732  -1.3921   1.3528
 7TQ  H31  H  HCH2  0   0.256   -8.6781   0.0971   2.2776
 7TQ  H32  H  HCR6  0   0.254   -9.0810  -1.0713  -1.2811
 7TQ  H33  H  HCR6  0   0.257  -10.9111  -0.3103  -2.7411
 7TQ  H34  H  HCR6  0   0.257  -12.5437   1.3604  -1.9223
 7TQ  H35  H  HCR6  0   0.257  -12.3303   2.2627   0.3731
 7TQ  H36  H  HCR6  0   0.255  -10.4923   1.5045   1.8318

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
 7TQ  NBE  CAX  aromatic  1.309  0.020  1.309
 7TQ  NBE  CAW  aromatic  1.361  0.020  1.361
 7TQ  CAX  NBV  aromatic  1.348  0.020  1.348
 7TQ  NAC  CAG  triple    1.154  0.020  1.154
 7TQ  CAW  CBQ  aromatic  1.370  0.020  1.370
 7TQ  CAG  CBJ  single    1.420  0.020  1.420
 7TQ  CAM  CBJ  aromatic  1.392  0.020  1.392
 7TQ  CAM  CAV  aromatic  1.377  0.020  1.377
 7TQ  NBV  CAB  single    1.446  0.020  1.446
 7TQ  NBV  CBQ  aromatic  1.374  0.020  1.374
 7TQ  CBJ  CAY  aromatic  1.395  0.020  1.395
 7TQ  CAV  CBR  aromatic  1.408  0.020  1.408
 7TQ  CBQ  CBC  single    1.488  0.020  1.488
 7TQ  CAY  CBO  aromatic  1.380  0.020  1.380
 7TQ  CBR  CBO  aromatic  1.420  0.020  1.420
 7TQ  CBR  NBT  single    1.371  0.020  1.371
 7TQ  CBC  NBT  single    1.463  0.020  1.463
 7TQ  CBO  CBB  single    1.517  0.020  1.517
 7TQ  NBT  CBD  single    1.447  0.020  1.447
 7TQ  CBD  CBS  single    1.525  0.020  1.525
 7TQ  OBG  CAA  single    1.416  0.020  1.416
 7TQ  OBG  CBM  single    1.338  0.020  1.338
 7TQ  CBB  NBU  single    1.450  0.020  1.450
 7TQ  CBM  CAS  aromatic  1.399  0.020  1.399
 7TQ  CBM  CAR  aromatic  1.394  0.020  1.394
 7TQ  CAS  CAU  aromatic  1.378  0.020  1.378
 7TQ  CBA  CBS  single    1.534  0.020  1.534
 7TQ  CBA  CBL  single    1.499  0.020  1.499
 7TQ  CBS  NBU  single    1.459  0.020  1.459
 7TQ  CAR  CAT  aromatic  1.385  0.020  1.385
 7TQ  NBU  SBW  single    1.648  0.020  1.648
 7TQ  CAU  CBP  aromatic  1.391  0.020  1.391
 7TQ  CAO  CBL  aromatic  1.391  0.020  1.391
 7TQ  CAO  CAQ  aromatic  1.387  0.020  1.387
 7TQ  CAT  CBP  aromatic  1.386  0.020  1.386
 7TQ  CBP  SBW  single    1.762  0.020  1.762
 7TQ  CBL  CAN  aromatic  1.392  0.020  1.392
 7TQ  CAQ  CBN  aromatic  1.384  0.020  1.384
 7TQ  SBW  OAF  double    1.453  0.020  1.453
 7TQ  SBW  OAE  double    1.455  0.020  1.455
 7TQ  CAN  CAP  aromatic  1.386  0.020  1.386
 7TQ  CBN  CAP  aromatic  1.385  0.020  1.385
 7TQ  CBN  OBH  single    1.381  0.020  1.381
 7TQ  OBH  CBI  single    1.355  0.020  1.355
 7TQ  NBF  CBI  single    1.339  0.020  1.339
 7TQ  NBF  CAZ  single    1.449  0.020  1.449
 7TQ  CBI  OAD  double    1.210  0.020  1.210
 7TQ  CAL  CAJ  aromatic  1.390  0.020  1.390
 7TQ  CAL  CBK  aromatic  1.390  0.020  1.390
 7TQ  CAZ  CBK  single    1.505  0.020  1.505
 7TQ  CAJ  CAH  aromatic  1.387  0.020  1.387
 7TQ  CBK  CAK  aromatic  1.394  0.020  1.394
 7TQ  CAH  CAI  aromatic  1.391  0.020  1.391
 7TQ  CAK  CAI  aromatic  1.386  0.020  1.386
 7TQ  CAA  H1   single    0.970  0.020  1.090
 7TQ  CAA  H2   single    0.970  0.020  1.090
 7TQ  CAA  H3   single    0.970  0.020  1.090
 7TQ  CAS  H4   single    0.930  0.020  1.080
 7TQ  CAU  H5   single    0.930  0.020  1.080
 7TQ  CAR  H6   single    0.930  0.020  1.080
 7TQ  CAT  H7   single    0.930  0.020  1.080
 7TQ  CBB  H8   single    0.970  0.020  1.090
 7TQ  CBB  H9   single    0.970  0.020  1.090
 7TQ  CAY  H10  single    0.930  0.020  1.080
 7TQ  CAM  H11  single    0.930  0.020  1.080
 7TQ  CAV  H12  single    0.930  0.020  1.080
 7TQ  CBC  H13  single    0.970  0.020  1.090
 7TQ  CBC  H14  single    0.970  0.020  1.090
 7TQ  CAW  H15  single    0.930  0.020  1.080
 7TQ  CAX  H16  single    0.930  0.020  1.080
 7TQ  CAB  H17  single    0.970  0.020  1.090
 7TQ  CAB  H18  single    0.970  0.020  1.090
 7TQ  CAB  H19  single    0.970  0.020  1.090
 7TQ  CBD  H20  single    0.970  0.020  1.090
 7TQ  CBD  H21  single    0.970  0.020  1.090
 7TQ  CBS  H22  single    0.970  0.020  1.090
 7TQ  CBA  H23  single    0.970  0.020  1.090
 7TQ  CBA  H24  single    0.970  0.020  1.090
 7TQ  CAO  H25  single    0.930  0.020  1.080
 7TQ  CAQ  H26  single    0.930  0.020  1.080
 7TQ  CAN  H27  single    0.930  0.020  1.080
 7TQ  CAP  H28  single    0.930  0.020  1.080
 7TQ  NBF  H29  single    0.860  0.020  1.020
 7TQ  CAZ  H30  single    0.970  0.020  1.090
 7TQ  CAZ  H31  single    0.970  0.020  1.090
 7TQ  CAK  H32  single    0.930  0.020  1.080
 7TQ  CAI  H33  single    0.930  0.020  1.080
 7TQ  CAH  H34  single    0.930  0.020  1.080
 7TQ  CAJ  H35  single    0.930  0.020  1.080
 7TQ  CAL  H36  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
 7TQ  H3   CAA  H2   108.82  3.000
 7TQ  H3   CAA  H1   108.81  3.000
 7TQ  H2   CAA  H1   109.01  3.000
 7TQ  H3   CAA  OBG  106.41  3.000
 7TQ  H2   CAA  OBG  111.78  3.000
 7TQ  H1   CAA  OBG  111.91  3.000
 7TQ  CBM  OBG  CAA  118.85  3.000
 7TQ  CAR  CBM  CAS  119.68  3.000
 7TQ  CAR  CBM  OBG  124.18  3.000
 7TQ  CAS  CBM  OBG  116.14  3.000
 7TQ  H4   CAS  CAU  120.31  3.000
 7TQ  H4   CAS  CBM  119.49  3.000
 7TQ  CAU  CAS  CBM  120.20  3.000
 7TQ  H5   CAU  CBP  120.70  3.000
 7TQ  H5   CAU  CAS  119.42  3.000
 7TQ  CBP  CAU  CAS  119.88  3.000
 7TQ  H6   CAR  CAT  118.49  3.000
 7TQ  H6   CAR  CBM  121.73  3.000
 7TQ  CAT  CAR  CBM  119.78  3.000
 7TQ  H7   CAT  CBP  120.87  3.000
 7TQ  H7   CAT  CAR  118.91  3.000
 7TQ  CBP  CAT  CAR  120.22  3.000
 7TQ  SBW  CBP  CAT  120.37  3.000
 7TQ  SBW  CBP  CAU  119.26  3.000
 7TQ  CAT  CBP  CAU  120.20  3.000
 7TQ  NBU  SBW  OAF  106.98  3.000
 7TQ  OAF  SBW  OAE  119.94  3.000
 7TQ  NBU  SBW  OAE  107.06  3.000
 7TQ  OAE  SBW  CBP  107.43  3.000
 7TQ  OAF  SBW  CBP  108.08  3.000
 7TQ  NBU  SBW  CBP  106.67  3.000
 7TQ  CBS  NBU  CBB  116.73  3.000
 7TQ  CBS  NBU  SBW  121.86  3.000
 7TQ  CBB  NBU  SBW  118.67  3.000
 7TQ  H9   CBB  H8   104.85  3.000
 7TQ  H9   CBB  CBO  111.60  3.000
 7TQ  H8   CBB  CBO  108.79  3.000
 7TQ  H9   CBB  NBU  107.43  3.000
 7TQ  H8   CBB  NBU  109.22  3.000
 7TQ  CBO  CBB  NBU  114.49  3.000
 7TQ  CBR  CBO  CAY  119.35  3.000
 7TQ  CBR  CBO  CBB  123.93  3.000
 7TQ  CAY  CBO  CBB  116.58  3.000
 7TQ  H10  CAY  CBJ  119.03  3.000
 7TQ  H10  CAY  CBO  118.81  3.000
 7TQ  CBJ  CAY  CBO  122.11  3.000
 7TQ  CAM  CBJ  CAG  120.74  3.000
 7TQ  CAM  CBJ  CAY  118.79  3.000
 7TQ  CAG  CBJ  CAY  120.44  3.000
 7TQ  NAC  CAG  CBJ  180.00  3.000
 7TQ  H11  CAM  CAV  119.48  3.000
 7TQ  H11  CAM  CBJ  120.49  3.000
 7TQ  CAV  CAM  CBJ  120.03  3.000
 7TQ  H12  CAV  CBR  120.65  3.000
 7TQ  H12  CAV  CAM  117.38  3.000
 7TQ  CBR  CAV  CAM  121.95  3.000
 7TQ  NBT  CBR  CAV  120.31  3.000
 7TQ  NBT  CBR  CBO  121.95  3.000
 7TQ  CAV  CBR  CBO  117.73  3.000
 7TQ  CBD  NBT  CBC  119.64  3.000
 7TQ  CBD  NBT  CBR  119.26  3.000
 7TQ  CBC  NBT  CBR  118.36  3.000
 7TQ  H14  CBC  H13  106.40  3.000
 7TQ  H14  CBC  CBQ  109.32  3.000
 7TQ  H13  CBC  CBQ  107.77  3.000
 7TQ  H14  CBC  NBT  110.92  3.000
 7TQ  H13  CBC  NBT  107.89  3.000
 7TQ  CBQ  CBC  NBT  114.19  3.000
 7TQ  NBV  CBQ  CAW  104.81  3.000
 7TQ  NBV  CBQ  CBC  123.57  3.000
 7TQ  CAW  CBQ  CBC  131.61  3.000
 7TQ  H15  CAW  NBE  121.57  3.000
 7TQ  H15  CAW  CBQ  127.65  3.000
 7TQ  NBE  CAW  CBQ  110.77  3.000
 7TQ  CAX  NBE  CAW  105.18  3.000
 7TQ  H16  CAX  NBV  121.84  3.000
 7TQ  H16  CAX  NBE  126.03  3.000
 7TQ  NBV  CAX  NBE  112.13  3.000
 7TQ  CAB  NBV  CAX  125.94  3.000
 7TQ  CAB  NBV  CBQ  126.93  3.000
 7TQ  CAX  NBV  CBQ  107.11  3.000
 7TQ  H19  CAB  H18  108.43  3.000
 7TQ  H19  CAB  H17  108.70  3.000
 7TQ  H18  CAB  H17  108.87  3.000
 7TQ  H19  CAB  NBV  108.85  3.000
 7TQ  H18  CAB  NBV  111.08  3.000
 7TQ  H17  CAB  NBV  110.84  3.000
 7TQ  H21  CBD  H20  105.05  3.000
 7TQ  H21  CBD  CBS  111.18  3.000
 7TQ  H20  CBD  CBS  107.50  3.000
 7TQ  H21  CBD  NBT  110.28  3.000
 7TQ  H20  CBD  NBT  110.04  3.000
 7TQ  CBS  CBD  NBT  112.49  3.000
 7TQ  H22  CBS  CBA  108.87  3.000
 7TQ  H22  CBS  CBD  107.79  3.000
 7TQ  CBA  CBS  CBD  110.50  3.000
 7TQ  H22  CBS  NBU  109.04  3.000
 7TQ  CBA  CBS  NBU  110.94  3.000
 7TQ  CBD  CBS  NBU  109.62  3.000
 7TQ  H24  CBA  H23  106.46  3.000
 7TQ  H24  CBA  CBL  110.27  3.000
 7TQ  H23  CBA  CBL  110.08  3.000
 7TQ  H24  CBA  CBS  109.20  3.000
 7TQ  H23  CBA  CBS  108.04  3.000
 7TQ  CBL  CBA  CBS  112.58  3.000
 7TQ  CAN  CBL  CAO  118.46  3.000
 7TQ  CAN  CBL  CBA  120.54  3.000
 7TQ  CAO  CBL  CBA  120.96  3.000
 7TQ  H25  CAO  CAQ  119.16  3.000
 7TQ  H25  CAO  CBL  119.77  3.000
 7TQ  CAQ  CAO  CBL  121.06  3.000
 7TQ  H26  CAQ  CBN  120.20  3.000
 7TQ  H26  CAQ  CAO  120.56  3.000
 7TQ  CBN  CAQ  CAO  119.24  3.000
 7TQ  H27  CAN  CAP  119.13  3.000
 7TQ  H27  CAN  CBL  119.67  3.000
 7TQ  CAP  CAN  CBL  121.20  3.000
 7TQ  H28  CAP  CBN  120.37  3.000
 7TQ  H28  CAP  CAN  120.51  3.000
 7TQ  CBN  CAP  CAN  119.12  3.000
 7TQ  OBH  CBN  CAP  119.83  3.000
 7TQ  OBH  CBN  CAQ  119.22  3.000
 7TQ  CAP  CBN  CAQ  120.93  3.000
 7TQ  CBI  OBH  CBN  117.00  3.000
 7TQ  NBF  CBI  OAD  126.18  3.000
 7TQ  OAD  CBI  OBH  123.33  3.000
 7TQ  NBF  CBI  OBH  110.48  3.000
 7TQ  H29  NBF  CAZ  117.98  3.000
 7TQ  H29  NBF  CBI  118.78  3.000
 7TQ  CAZ  NBF  CBI  121.94  3.000
 7TQ  H31  CAZ  H30  107.02  3.000
 7TQ  H31  CAZ  CBK  109.96  3.000
 7TQ  H30  CAZ  CBK  109.75  3.000
 7TQ  H31  CAZ  NBF  111.15  3.000
 7TQ  H30  CAZ  NBF  108.43  3.000
 7TQ  CBK  CAZ  NBF  110.44  3.000
 7TQ  CAL  CBK  CAK  118.99  3.000
 7TQ  CAK  CBK  CAZ  120.30  3.000
 7TQ  CAL  CBK  CAZ  120.71  3.000
 7TQ  H32  CAK  CAI  119.67  3.000
 7TQ  H32  CAK  CBK  119.82  3.000
 7TQ  CAI  CAK  CBK  120.51  3.000
 7TQ  H33  CAI  CAH  120.02  3.000
 7TQ  H33  CAI  CAK  119.85  3.000
 7TQ  CAH  CAI  CAK  120.14  3.000
 7TQ  H34  CAH  CAJ  120.18  3.000
 7TQ  H34  CAH  CAI  120.11  3.000
 7TQ  CAJ  CAH  CAI  119.71  3.000
 7TQ  H35  CAJ  CAL  119.79  3.000
 7TQ  H35  CAJ  CAH  120.20  3.000
 7TQ  CAL  CAJ  CAH  120.01  3.000
 7TQ  H36  CAL  CAJ  119.77  3.000
 7TQ  H36  CAL  CBK  119.60  3.000
 7TQ  CAJ  CAL  CBK  120.64  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
 7TQ  CONST_01  CBP  CAU  CAS  CBM     0.00   0.0  0
 7TQ  CONST_02  CBP  CAT  CAR  CBM     0.00   0.0  0
 7TQ  CONST_03  CAT  CAR  CBM  CAS     0.00   0.0  0
 7TQ  CONST_04  CAT  CBP  CAU  CAS     0.00   0.0  0
 7TQ  CONST_05  CAR  CBM  CAS  CAU     0.00   0.0  0
 7TQ  CONST_06  CAR  CAT  CBP  CAU     0.00   0.0  0
 7TQ  CONST_07  CAM  CBJ  CAY  CBO     0.00   0.0  0
 7TQ  CONST_08  CAM  CAV  CBR  CBO     0.00   0.0  0
 7TQ  CONST_09  CAV  CAM  CBJ  CAY     0.00   0.0  0
 7TQ  CONST_10  CAV  CBR  CBO  CAY     0.00   0.0  0
 7TQ  CONST_11  CBR  CAV  CAM  CBJ     0.00   0.0  0
 7TQ  CONST_12  CBR  CBO  CAY  CBJ     0.00   0.0  0
 7TQ  CONST_13  CAX  NBE  CAW  CBQ     0.00   0.0  0
 7TQ  CONST_14  NBE  CAX  NBV  CBQ     0.00   0.0  0
 7TQ  CONST_15  NBV  CAX  NBE  CAW     0.00   0.0  0
 7TQ  CONST_16  CAX  NBV  CBQ  CAW     0.00   0.0  0
 7TQ  CONST_17  NBV  CBQ  CAW  NBE     0.00   0.0  0
 7TQ  CONST_18  CBN  CAQ  CAO  CBL     0.00   0.0  0
 7TQ  CONST_19  CBN  CAP  CAN  CBL     0.00   0.0  0
 7TQ  CONST_20  CAP  CAN  CBL  CAO     0.00   0.0  0
 7TQ  CONST_21  CAP  CBN  CAQ  CAO     0.00   0.0  0
 7TQ  CONST_22  CAN  CBL  CAO  CAQ     0.00   0.0  0
 7TQ  CONST_23  CAN  CAP  CBN  CAQ     0.00   0.0  0
 7TQ  CONST_24  CAH  CAJ  CAL  CBK     0.00   0.0  0
 7TQ  CONST_25  CAH  CAI  CAK  CBK     0.00   0.0  0
 7TQ  CONST_26  CAJ  CAL  CBK  CAK     0.00   0.0  0
 7TQ  CONST_27  CAJ  CAH  CAI  CAK     0.00   0.0  0
 7TQ  CONST_28  CAL  CAJ  CAH  CAI     0.00   0.0  0
 7TQ  CONST_29  CAL  CBK  CAK  CAI     0.00   0.0  0
 7TQ  CONST_30  CAU  CAS  CBM  OBG   180.00   0.0  0
 7TQ  CONST_31  CAT  CAR  CBM  OBG   180.00   0.0  0
 7TQ  CONST_32  SBW  CBP  CAU  CAS   180.00   0.0  0
 7TQ  CONST_33  SBW  CBP  CAT  CAR   180.00   0.0  0
 7TQ  CONST_34  CAG  CBJ  CAY  CBO   180.00   0.0  0
 7TQ  CONST_35  CAV  CAM  CBJ  CAG   180.00   0.0  0
 7TQ  CONST_36  NBE  CAW  CBQ  CBC   180.00   0.0  0
 7TQ  CONST_37  CAX  NBV  CBQ  CBC   180.00   0.0  0
 7TQ  CONST_38  CAB  NBV  CBQ  CAW   180.00   0.0  0
 7TQ  CONST_39  CAB  NBV  CAX  NBE   180.00   0.0  0
 7TQ  CONST_40  CAQ  CAO  CBL  CBA   180.00   0.0  0
 7TQ  CONST_41  CAP  CAN  CBL  CBA   180.00   0.0  0
 7TQ  CONST_42  OBH  CBN  CAQ  CAO   180.00   0.0  0
 7TQ  CONST_43  OBH  CBN  CAP  CAN   180.00   0.0  0
 7TQ  CONST_44  CAJ  CAL  CBK  CAZ   180.00   0.0  0
 7TQ  CONST_45  CAI  CAK  CBK  CAZ   180.00   0.0  0
 7TQ  CONST_46  H5   CAU  CAS  CBM   180.00   0.0  0
 7TQ  CONST_47  H7   CAT  CAR  CBM   180.00   0.0  0
 7TQ  CONST_48  H6   CAR  CBM  CAS   180.00   0.0  0
 7TQ  CONST_49  H4   CAS  CBM  CAR   180.00   0.0  0
 7TQ  CONST_50  H10  CAY  CBO  CBB     0.00   0.0  0
 7TQ  CONST_51  H12  CAV  CBR  CBO   180.00   0.0  0
 7TQ  CONST_52  H11  CAM  CBJ  CAY   180.00   0.0  0
 7TQ  CONST_53  H16  CAX  NBV  CBQ   180.00   0.0  0
 7TQ  CONST_54  H15  CAW  NBE  CAX   180.00   0.0  0
 7TQ  CONST_55  H26  CAQ  CAO  CBL   180.00   0.0  0
 7TQ  CONST_56  H28  CAP  CAN  CBL   180.00   0.0  0
 7TQ  CONST_57  H27  CAN  CBL  CAO   180.00   0.0  0
 7TQ  CONST_58  H25  CAO  CBL  CAN   180.00   0.0  0
 7TQ  CONST_59  H35  CAJ  CAL  CBK   180.00   0.0  0
 7TQ  CONST_60  H33  CAI  CAK  CBK   180.00   0.0  0
 7TQ  CONST_61  H36  CAL  CBK  CAK   180.00   0.0  0
 7TQ  CONST_62  H34  CAH  CAI  CAK   180.00   0.0  0
 7TQ  CONST_63  H32  CAK  CAI  CAH   180.00   0.0  0
 7TQ  Var_01    CAY  CBO  CBB  NBU   140.30  30.0  1
 7TQ  Var_02    CBD  NBT  CBR  CBO   -27.31  30.0  1
 7TQ  Var_03    CBS  NBU  CBB  CBO    81.94  30.0  1
 7TQ  Var_04    CBS  CBD  NBT  CBR    86.98  30.0  1
 7TQ  Var_05    NBU  SBW  CBP  CAU    84.48  30.0  2
 7TQ  Var_06    CBB  NBU  SBW  CBP    69.47  30.0  2
 7TQ  Var_07    CBQ  CBC  NBT  CBR  -170.85  30.0  3
 7TQ  Var_08    CAW  CBQ  CBC  NBT    83.34  30.0  1
 7TQ  Var_09    CAO  CBL  CBA  CBS   -88.65  30.0  2
 7TQ  Var_10    CAS  CBM  OBG  CAA  -177.65  30.0  2
 7TQ  Var_11    CAL  CBK  CAZ  NBF  -115.89  30.0  2
 7TQ  Var_12    H17  CAB  NBV  CBQ   -58.70  30.0  2
 7TQ  Var_13    NBF  CBI  OBH  CBN   179.24  30.0  3
 7TQ  Var_14    CBK  CAZ  NBF  CBI  -158.25  30.0  3
 7TQ  Var_15    H1   CAA  OBG  CBM   -63.40  30.0  3
 7TQ  Var_16    CAZ  NBF  CBI  OBH  -175.84  30.0  2

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
 7TQ  chir_01  CBS  CBD  CBA  NBU  negativ

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
 7TQ  plan-1  CBC  0.020
 7TQ  plan-1  CBQ  0.020
 7TQ  plan-1  CAW  0.020
 7TQ  plan-1  NBE  0.020
 7TQ  plan-1  CAX  0.020
 7TQ  plan-1  NBV  0.020
 7TQ  plan-1  CAB  0.020
 7TQ  plan-1  H15  0.020
 7TQ  plan-1  H16  0.020
 7TQ  plan-2  OBG  0.020
 7TQ  plan-2  CBM  0.020
 7TQ  plan-2  CAS  0.020
 7TQ  plan-2  CAU  0.020
 7TQ  plan-2  CAR  0.020
 7TQ  plan-2  CAT  0.020
 7TQ  plan-2  CBP  0.020
 7TQ  plan-2  SBW  0.020
 7TQ  plan-2  H4   0.020
 7TQ  plan-2  H5   0.020
 7TQ  plan-2  H6   0.020
 7TQ  plan-2  H7   0.020
 7TQ  plan-3  CBB  0.020
 7TQ  plan-3  CBO  0.020
 7TQ  plan-3  CAY  0.020
 7TQ  plan-3  CBJ  0.020
 7TQ  plan-3  CAG  0.020
 7TQ  plan-3  NAC  0.020
 7TQ  plan-3  CAM  0.020
 7TQ  plan-3  CAV  0.020
 7TQ  plan-3  CBR  0.020
 7TQ  plan-3  NBT  0.020
 7TQ  plan-3  H10  0.020
 7TQ  plan-3  H11  0.020
 7TQ  plan-3  H12  0.020
 7TQ  plan-4  CBA  0.020
 7TQ  plan-4  CBL  0.020
 7TQ  plan-4  CAO  0.020
 7TQ  plan-4  CAQ  0.020
 7TQ  plan-4  CAN  0.020
 7TQ  plan-4  CAP  0.020
 7TQ  plan-4  CBN  0.020
 7TQ  plan-4  OBH  0.020
 7TQ  plan-4  H25  0.020
 7TQ  plan-4  H26  0.020
 7TQ  plan-4  H27  0.020
 7TQ  plan-4  H28  0.020
 7TQ  plan-5  CAZ  0.020
 7TQ  plan-5  CBK  0.020
 7TQ  plan-5  CAK  0.020
 7TQ  plan-5  CAI  0.020
 7TQ  plan-5  CAH  0.020
 7TQ  plan-5  CAJ  0.020
 7TQ  plan-5  CAL  0.020
 7TQ  plan-5  H32  0.020
 7TQ  plan-5  H33  0.020
 7TQ  plan-5  H34  0.020
 7TQ  plan-5  H35  0.020
 7TQ  plan-5  H36  0.020
 7TQ  plan-6  OBH  0.020
 7TQ  plan-6  CBI  0.020
 7TQ  plan-6  OAD  0.020
 7TQ  plan-6  NBF  0.020

