# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:36:52 2020
#   Inital geometry file: a 209 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 diethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=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
 7TR  7TR  '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 diethylcarbamate'  ligand  84  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 OK
;

data_comp_7TR
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
 7TR  CAA  C  CH3   0  -0.660   -8.0022   2.5675  -1.5523
 7TR  CAW  C  CH2   0  -0.307   -8.2489   1.8089  -0.2568
 7TR  NBP  N  NT    0  -0.480   -8.1973   0.3563  -0.3897
 7TR  CAX  C  CH2   0  -0.307   -9.4393  -0.3818  -0.5803
 7TR  CAB  C  CH3   0  -0.661   -9.8525  -0.5400  -2.0360
 7TR  CBF  C  C     0   0.747   -7.0429  -0.3209  -0.4941
 7TR  OAF  O  O     0  -0.508   -6.9295  -1.5103  -0.7010
 7TR  OBE  O  O2    0  -0.526   -5.9705   0.4883  -0.3191
 7TR  CBJ  C  CR6   0   0.359   -4.7208  -0.0778  -0.4366
 7TR  CAN  C  CR16  0  -0.300   -4.0650  -0.5246   0.6983
 7TR  CAL  C  CR16  0  -0.289   -2.7747  -1.0196   0.5863
 7TR  CAM  C  CR16  0  -0.299   -4.1080  -0.1322  -1.6763
 7TR  CAK  C  CR16  0  -0.308   -2.8158  -0.6288  -1.7727
 7TR  CBH  C  CR6   0   0.106   -2.1290  -1.0756  -0.6474
 7TR  CAY  C  CH2   0  -0.504   -0.7004  -1.5374  -0.7392
 7TR  CBO  C  CH1   0  -0.085    0.2450  -0.5290  -0.0808
 7TR  CBB  C  CH2   0  -0.361    0.1423   0.8558  -0.7124
 7TR  NBQ  N  NT    0  -0.505    1.0957   1.7872  -0.1569
 7TR  CBA  C  CH2   0  -0.389    0.6048   2.7687   0.8008
 7TR  CBM  C  CR5   0   0.255   -0.2737   2.1568   1.8414
 7TR  CAT  C  CR15  0  -0.231    0.0627   1.4190   2.9449
 7TR  NBC  N  N     0  -0.444   -1.0513   1.0402   3.6294
 7TR  CAU  C  CR15  0   0.086   -2.0546   1.5424   2.9550
 7TR  NBS  N  NR5   0  -0.429   -1.6460   2.2290   1.8684
 7TR  CAD  C  CH3   0  -0.543   -2.5207   2.8762   0.9165
 7TR  CBN  C  CR6   0   0.408    2.3411   1.8988  -0.7089
 7TR  CAS  C  CR16  0  -0.358    3.0279   3.1263  -0.6906
 7TR  CAJ  C  CR16  0  -0.244    4.2898   3.2587  -1.2264
 7TR  CBG  C  CR6   0  -0.013    4.9141   2.1619  -1.8169
 7TR  CAI  C  CSP   0   0.038    6.2166   2.2810  -2.3710
 7TR  NAE  N  NS    0  -0.271    7.2746   2.3792  -2.8219
 7TR  CAV  C  CR16  0  -0.311    4.2450   0.9360  -1.8411
 7TR  CBK  C  CR6   0   0.083    2.9830   0.7840  -1.3054
 7TR  CAZ  C  CH2   0  -0.415    2.3898  -0.6098  -1.3263
 7TR  NBR  N  N     0  -0.587    1.6325  -0.9962  -0.1482
 7TR  SBT  S  S     0   1.399    2.4641  -1.1777   1.2746
 7TR  OAG  O  OS    0  -0.636    3.1496   0.0371   1.6970
 7TR  OAH  O  OS    0  -0.656    1.5285  -1.7860   2.2121
 7TR  CBL  C  CR6   0  -0.250    3.6880  -2.3526   0.8100
 7TR  CAQ  C  CR16  0  -0.198    3.2970  -3.6584   0.5173
 7TR  CAO  C  CR16  0  -0.331    4.2449  -4.5859   0.1505
 7TR  CBI  C  CR6   0   0.407    5.5967  -4.2227   0.0711
 7TR  OBD  O  O2    0  -0.457    6.4420  -5.1879  -0.2986
 7TR  CAC  C  CH3   0  -0.443    7.8227  -4.8863  -0.4083
 7TR  CAP  C  CR16  0  -0.373    5.9794  -2.9151   0.3688
 7TR  CAR  C  CR16  0  -0.213    5.0207  -1.9838   0.7385
 7TR  H1   H  HCH3  0   0.229   -8.7468   2.3212  -2.3085
 7TR  H2   H  HCH3  0   0.234   -8.0631   3.6402  -1.3656
 7TR  H3   H  HCH3  0   0.231   -7.0154   2.3574  -1.9634
 7TR  H4   H  HCH2  0   0.255   -7.5469   2.1349   0.5103
 7TR  H5   H  HCH2  0   0.249   -9.2421   2.0512   0.1208
 7TR  H6   H  HCH2  0   0.251   -9.3402  -1.3614  -0.1143
 7TR  H7   H  HCH2  0   0.247  -10.2158   0.1467  -0.0271
 7TR  H8   H  HCH3  0   0.235  -10.7705  -1.1255  -2.0967
 7TR  H9   H  HCH3  0   0.229  -10.0423   0.4225  -2.5107
 7TR  H10  H  HCH3  0   0.230   -9.0867  -1.0598  -2.6114
 7TR  H11  H  HCR6  0   0.272   -4.5521  -0.4771   1.6640
 7TR  H12  H  HCR6  0   0.256   -2.2658  -1.3596   1.4806
 7TR  H13  H  HCR6  0   0.271   -4.6253   0.2219  -2.5590
 7TR  H14  H  HCR6  0   0.259   -2.3339  -0.6637  -2.7425
 7TR  H15  H  HCH2  0   0.268   -0.5730  -2.4999  -0.2391
 7TR  H16  H  HCH2  0   0.256   -0.4226  -1.6822  -1.7868
 7TR  H17  H  HCH1  0   0.291   -0.0362  -0.4329   0.9679
 7TR  H18  H  HCH2  0   0.276    0.2568   0.8050  -1.7990
 7TR  H19  H  HCH2  0   0.284   -0.8630   1.2409  -0.5556
 7TR  H20  H  HCH2  0   0.283    1.4617   3.2000   1.3163
 7TR  H21  H  HCH2  0   0.256    0.0919   3.5972   0.2981
 7TR  H22  H  HCR5  0   0.252    1.0567   1.1409   3.2597
 7TR  H23  H  HCR5  0   0.277   -3.0998   1.4525   3.2111
 7TR  H24  H  HCH3  0   0.256   -2.6451   2.2748   0.0164
 7TR  H25  H  HCH3  0   0.277   -3.4978   3.0155   1.3707
 7TR  H26  H  HCH3  0   0.268   -2.1298   3.8523   0.6390
 7TR  H27  H  HCR6  0   0.286    2.5585   4.0066  -0.2755
 7TR  H28  H  HCR6  0   0.275    4.7828   4.2213  -1.2025
 7TR  H29  H  HCR6  0   0.273    4.7399   0.0722  -2.2692
 7TR  H30  H  HCH2  0   0.301    1.7251  -0.7451  -2.1817
 7TR  H31  H  HCH2  0   0.294    3.1936  -1.3304  -1.4838
 7TR  H32  H  HCR6  0   0.283    2.2564  -3.9519   0.5673
 7TR  H33  H  HCR6  0   0.280    3.9529  -5.6018  -0.0817
 7TR  H34  H  HCH3  0   0.267    8.3113  -5.8025  -0.7281
 7TR  H35  H  HCH3  0   0.237    8.0085  -4.1078  -1.1514
 7TR  H36  H  HCH3  0   0.237    8.2473  -4.5757   0.5490
 7TR  H37  H  HCR6  0   0.294    7.0125  -2.6012   0.3195
 7TR  H38  H  HCR6  0   0.286    5.3284  -0.9722   0.9653

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
 7TR  OAG  SBT  double    1.457  0.020  1.457
 7TR  OAH  SBT  double    1.457  0.020  1.457
 7TR  CAA  CAW  single    1.521  0.020  1.521
 7TR  SBT  CBL  single    1.759  0.020  1.759
 7TR  SBT  NBR  single    1.658  0.020  1.658
 7TR  CAK  CAM  aromatic  1.388  0.020  1.388
 7TR  CAK  CBH  aromatic  1.392  0.020  1.392
 7TR  CAM  CBJ  aromatic  1.384  0.020  1.384
 7TR  CAY  CBH  single    1.504  0.020  1.504
 7TR  CAY  CBO  single    1.531  0.020  1.531
 7TR  CBH  CAL  aromatic  1.394  0.020  1.394
 7TR  CBL  CAR  aromatic  1.385  0.020  1.385
 7TR  CBL  CAQ  aromatic  1.394  0.020  1.394
 7TR  CAR  CAP  aromatic  1.387  0.020  1.387
 7TR  NBR  CBO  single    1.466  0.020  1.466
 7TR  NBR  CAZ  single    1.453  0.020  1.453
 7TR  CAW  NBP  single    1.460  0.020  1.460
 7TR  CBO  CBB  single    1.525  0.020  1.525
 7TR  CAQ  CAO  aromatic  1.376  0.020  1.376
 7TR  CBJ  OBE  single    1.377  0.020  1.377
 7TR  CBJ  CAN  aromatic  1.385  0.020  1.385
 7TR  CAP  CBI  aromatic  1.395  0.020  1.395
 7TR  OBE  CBF  single    1.355  0.020  1.355
 7TR  CAL  CAN  aromatic  1.386  0.020  1.386
 7TR  CAB  CAX  single    1.521  0.020  1.521
 7TR  CAO  CBI  aromatic  1.402  0.020  1.402
 7TR  NBP  CBF  single    1.342  0.020  1.342
 7TR  NBP  CAX  single    1.457  0.020  1.457
 7TR  CBI  OBD  single    1.335  0.020  1.335
 7TR  CAZ  CBK  single    1.515  0.020  1.515
 7TR  CBF  OAF  double    1.213  0.020  1.213
 7TR  OBD  CAC  single    1.417  0.020  1.417
 7TR  CBB  NBQ  single    1.444  0.020  1.444
 7TR  CBK  CBN  aromatic  1.418  0.020  1.418
 7TR  CBK  CAV  aromatic  1.379  0.020  1.379
 7TR  NBQ  CBA  single    1.457  0.020  1.457
 7TR  NBQ  CBN  single    1.367  0.020  1.367
 7TR  CBA  CBM  single    1.493  0.020  1.493
 7TR  CBN  CAS  aromatic  1.407  0.020  1.407
 7TR  CAV  CBG  aromatic  1.397  0.020  1.397
 7TR  CBM  NBS  aromatic  1.374  0.020  1.374
 7TR  CBM  CAT  aromatic  1.369  0.020  1.369
 7TR  CAS  CAJ  aromatic  1.377  0.020  1.377
 7TR  CAD  NBS  single    1.446  0.020  1.446
 7TR  CBG  CAJ  aromatic  1.393  0.020  1.393
 7TR  CBG  CAI  single    1.420  0.020  1.420
 7TR  NBS  CAU  aromatic  1.349  0.020  1.349
 7TR  CAI  NAE  triple    1.154  0.020  1.154
 7TR  CAT  NBC  aromatic  1.361  0.020  1.361
 7TR  CAU  NBC  aromatic  1.309  0.020  1.309
 7TR  CAA  H1   single    0.970  0.020  1.090
 7TR  CAA  H2   single    0.970  0.020  1.090
 7TR  CAA  H3   single    0.970  0.020  1.090
 7TR  CAW  H4   single    0.970  0.020  1.090
 7TR  CAW  H5   single    0.970  0.020  1.090
 7TR  CAX  H6   single    0.970  0.020  1.090
 7TR  CAX  H7   single    0.970  0.020  1.090
 7TR  CAB  H8   single    0.970  0.020  1.090
 7TR  CAB  H9   single    0.970  0.020  1.090
 7TR  CAB  H10  single    0.970  0.020  1.090
 7TR  CAN  H11  single    0.930  0.020  1.080
 7TR  CAL  H12  single    0.930  0.020  1.080
 7TR  CAM  H13  single    0.930  0.020  1.080
 7TR  CAK  H14  single    0.930  0.020  1.080
 7TR  CAY  H15  single    0.970  0.020  1.090
 7TR  CAY  H16  single    0.970  0.020  1.090
 7TR  CBO  H17  single    0.970  0.020  1.090
 7TR  CBB  H18  single    0.970  0.020  1.090
 7TR  CBB  H19  single    0.970  0.020  1.090
 7TR  CBA  H20  single    0.970  0.020  1.090
 7TR  CBA  H21  single    0.970  0.020  1.090
 7TR  CAT  H22  single    0.930  0.020  1.080
 7TR  CAU  H23  single    0.930  0.020  1.080
 7TR  CAD  H24  single    0.970  0.020  1.090
 7TR  CAD  H25  single    0.970  0.020  1.090
 7TR  CAD  H26  single    0.970  0.020  1.090
 7TR  CAS  H27  single    0.930  0.020  1.080
 7TR  CAJ  H28  single    0.930  0.020  1.080
 7TR  CAV  H29  single    0.930  0.020  1.080
 7TR  CAZ  H30  single    0.970  0.020  1.090
 7TR  CAZ  H31  single    0.970  0.020  1.090
 7TR  CAQ  H32  single    0.930  0.020  1.080
 7TR  CAO  H33  single    0.930  0.020  1.080
 7TR  CAC  H34  single    0.970  0.020  1.090
 7TR  CAC  H35  single    0.970  0.020  1.090
 7TR  CAC  H36  single    0.970  0.020  1.090
 7TR  CAP  H37  single    0.930  0.020  1.080
 7TR  CAR  H38  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
 7TR  H3   CAA  H2   107.75  3.000
 7TR  H3   CAA  H1   108.28  3.000
 7TR  H2   CAA  H1   107.64  3.000
 7TR  H3   CAA  CAW  111.84  3.000
 7TR  H2   CAA  CAW  109.61  3.000
 7TR  H1   CAA  CAW  111.56  3.000
 7TR  H5   CAW  H4   106.07  3.000
 7TR  H5   CAW  NBP  106.56  3.000
 7TR  H4   CAW  NBP  109.82  3.000
 7TR  H5   CAW  CAA  109.38  3.000
 7TR  H4   CAW  CAA  110.23  3.000
 7TR  NBP  CAW  CAA  114.39  3.000
 7TR  CBF  NBP  CAX  117.85  3.000
 7TR  CAX  NBP  CAW  119.07  3.000
 7TR  CBF  NBP  CAW  122.65  3.000
 7TR  H7   CAX  H6   106.48  3.000
 7TR  H7   CAX  CAB  110.03  3.000
 7TR  H6   CAX  CAB  109.91  3.000
 7TR  H7   CAX  NBP  107.16  3.000
 7TR  H6   CAX  NBP  108.78  3.000
 7TR  CAB  CAX  NBP  114.16  3.000
 7TR  H10  CAB  H9   108.28  3.000
 7TR  H10  CAB  H8   107.83  3.000
 7TR  H9   CAB  H8   107.66  3.000
 7TR  H10  CAB  CAX  111.34  3.000
 7TR  H9   CAB  CAX  111.85  3.000
 7TR  H8   CAB  CAX  109.74  3.000
 7TR  OBE  CBF  OAF  122.27  3.000
 7TR  OAF  CBF  NBP  126.05  3.000
 7TR  OBE  CBF  NBP  111.67  3.000
 7TR  CBJ  OBE  CBF  117.50  3.000
 7TR  CAM  CBJ  CAN  120.78  3.000
 7TR  CAN  CBJ  OBE  119.51  3.000
 7TR  CAM  CBJ  OBE  119.63  3.000
 7TR  H11  CAN  CAL  120.43  3.000
 7TR  H11  CAN  CBJ  120.25  3.000
 7TR  CAL  CAN  CBJ  119.32  3.000
 7TR  H12  CAL  CBH  120.03  3.000
 7TR  H12  CAL  CAN  118.84  3.000
 7TR  CBH  CAL  CAN  121.13  3.000
 7TR  H13  CAM  CAK  120.35  3.000
 7TR  H13  CAM  CBJ  120.39  3.000
 7TR  CAK  CAM  CBJ  119.25  3.000
 7TR  H14  CAK  CBH  119.60  3.000
 7TR  H14  CAK  CAM  119.20  3.000
 7TR  CBH  CAK  CAM  121.20  3.000
 7TR  CAY  CBH  CAK  121.18  3.000
 7TR  CAY  CBH  CAL  120.43  3.000
 7TR  CAK  CBH  CAL  118.31  3.000
 7TR  H16  CAY  H15  107.00  3.000
 7TR  H16  CAY  CBO  110.02  3.000
 7TR  H15  CAY  CBO  108.15  3.000
 7TR  H16  CAY  CBH  109.90  3.000
 7TR  H15  CAY  CBH  110.69  3.000
 7TR  CBO  CAY  CBH  110.98  3.000
 7TR  H17  CBO  NBR  108.45  3.000
 7TR  H17  CBO  CBB  107.52  3.000
 7TR  NBR  CBO  CBB  109.52  3.000
 7TR  H17  CBO  CAY  108.21  3.000
 7TR  CBB  CBO  CAY  112.23  3.000
 7TR  NBR  CBO  CAY  110.78  3.000
 7TR  H19  CBB  H18  104.86  3.000
 7TR  H19  CBB  NBQ  109.04  3.000
 7TR  H18  CBB  NBQ  110.06  3.000
 7TR  H19  CBB  CBO  108.89  3.000
 7TR  H18  CBB  CBO  111.23  3.000
 7TR  NBQ  CBB  CBO  112.45  3.000
 7TR  CBN  NBQ  CBA  121.17  3.000
 7TR  CBN  NBQ  CBB  119.92  3.000
 7TR  CBA  NBQ  CBB  117.72  3.000
 7TR  H21  CBA  H20  106.61  3.000
 7TR  H21  CBA  CBM  110.73  3.000
 7TR  H20  CBA  CBM  107.18  3.000
 7TR  H21  CBA  NBQ  111.43  3.000
 7TR  H20  CBA  NBQ  108.24  3.000
 7TR  CBM  CBA  NBQ  112.36  3.000
 7TR  NBS  CBM  CAT  104.93  3.000
 7TR  CAT  CBM  CBA  129.64  3.000
 7TR  NBS  CBM  CBA  125.43  3.000
 7TR  H22  CAT  NBC  122.37  3.000
 7TR  H22  CAT  CBM  126.88  3.000
 7TR  NBC  CAT  CBM  110.75  3.000
 7TR  CAU  NBC  CAT  105.15  3.000
 7TR  H23  CAU  NBS  121.78  3.000
 7TR  H23  CAU  NBC  125.99  3.000
 7TR  NBS  CAU  NBC  112.22  3.000
 7TR  CAD  NBS  CAU  125.10  3.000
 7TR  CAU  NBS  CBM  106.95  3.000
 7TR  CAD  NBS  CBM  127.93  3.000
 7TR  H26  CAD  H25  108.35  3.000
 7TR  H26  CAD  H24  109.00  3.000
 7TR  H25  CAD  H24  108.27  3.000
 7TR  H26  CAD  NBS  110.63  3.000
 7TR  H25  CAD  NBS  109.04  3.000
 7TR  H24  CAD  NBS  111.46  3.000
 7TR  CBK  CBN  CAS  118.07  3.000
 7TR  CAS  CBN  NBQ  120.72  3.000
 7TR  CBK  CBN  NBQ  121.21  3.000
 7TR  H27  CAS  CAJ  117.98  3.000
 7TR  H27  CAS  CBN  120.26  3.000
 7TR  CAJ  CAS  CBN  121.74  3.000
 7TR  H28  CAJ  CBG  120.37  3.000
 7TR  H28  CAJ  CAS  119.63  3.000
 7TR  CBG  CAJ  CAS  119.98  3.000
 7TR  CAV  CBG  CAI  120.40  3.000
 7TR  CAI  CBG  CAJ  120.68  3.000
 7TR  CAV  CBG  CAJ  118.92  3.000
 7TR  NAE  CAI  CBG  180.00  3.000
 7TR  H29  CAV  CBK  118.91  3.000
 7TR  H29  CAV  CBG  119.19  3.000
 7TR  CBK  CAV  CBG  121.89  3.000
 7TR  CAZ  CBK  CAV  117.02  3.000
 7TR  CAV  CBK  CBN  119.40  3.000
 7TR  CAZ  CBK  CBN  123.50  3.000
 7TR  H31  CAZ  H30  104.69  3.000
 7TR  H31  CAZ  NBR  108.99  3.000
 7TR  H30  CAZ  NBR  106.57  3.000
 7TR  H31  CAZ  CBK  108.73  3.000
 7TR  H30  CAZ  CBK  111.29  3.000
 7TR  NBR  CAZ  CBK  115.96  3.000
 7TR  SBT  NBR  CAZ  117.62  3.000
 7TR  CAZ  NBR  CBO  116.48  3.000
 7TR  SBT  NBR  CBO  118.05  3.000
 7TR  CBL  SBT  OAH  109.74  3.000
 7TR  CBL  SBT  OAG  107.82  3.000
 7TR  OAH  SBT  OAG  117.61  3.000
 7TR  CBL  SBT  NBR  101.27  3.000
 7TR  OAH  SBT  NBR  106.00  3.000
 7TR  OAG  SBT  NBR  113.16  3.000
 7TR  CAR  CBL  CAQ  120.57  3.000
 7TR  CAQ  CBL  SBT  119.07  3.000
 7TR  CAR  CBL  SBT  120.35  3.000
 7TR  H32  CAQ  CAO  119.46  3.000
 7TR  H32  CAQ  CBL  120.92  3.000
 7TR  CAO  CAQ  CBL  119.61  3.000
 7TR  H33  CAO  CBI  119.42  3.000
 7TR  H33  CAO  CAQ  120.27  3.000
 7TR  CBI  CAO  CAQ  120.31  3.000
 7TR  CAP  CBI  OBD  124.28  3.000
 7TR  OBD  CBI  CAO  116.03  3.000
 7TR  CAP  CBI  CAO  119.70  3.000
 7TR  CAC  OBD  CBI  118.96  3.000
 7TR  H36  CAC  H35  109.12  3.000
 7TR  H36  CAC  H34  108.84  3.000
 7TR  H35  CAC  H34  108.92  3.000
 7TR  H36  CAC  OBD  111.79  3.000
 7TR  H35  CAC  OBD  111.72  3.000
 7TR  H34  CAC  OBD  106.34  3.000
 7TR  H37  CAP  CAR  118.54  3.000
 7TR  H37  CAP  CBI  121.66  3.000
 7TR  CAR  CAP  CBI  119.79  3.000
 7TR  H38  CAR  CAP  119.17  3.000
 7TR  H38  CAR  CBL  120.81  3.000
 7TR  CAP  CAR  CBL  120.02  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
 7TR  CONST_01  CBH  CAK  CAM  CBJ     0.00   0.0  0
 7TR  CONST_02  CBH  CAL  CAN  CBJ     0.00   0.0  0
 7TR  CONST_03  CAK  CAM  CBJ  CAN     0.00   0.0  0
 7TR  CONST_04  CAK  CBH  CAL  CAN     0.00   0.0  0
 7TR  CONST_05  CAM  CAK  CBH  CAL     0.00   0.0  0
 7TR  CONST_06  CAM  CBJ  CAN  CAL     0.00   0.0  0
 7TR  CONST_07  NBC  CAU  NBS  CBM     0.00   0.0  0
 7TR  CONST_08  CAU  NBC  CAT  CBM     0.00   0.0  0
 7TR  CONST_09  CAU  NBS  CBM  CAT     0.00   0.0  0
 7TR  CONST_10  NBS  CAU  NBC  CAT     0.00   0.0  0
 7TR  CONST_11  NBS  CBM  CAT  NBC     0.00   0.0  0
 7TR  CONST_12  CBG  CAJ  CAS  CBN     0.00   0.0  0
 7TR  CONST_13  CAV  CBG  CAJ  CAS     0.00   0.0  0
 7TR  CONST_14  CBK  CAV  CBG  CAJ     0.00   0.0  0
 7TR  CONST_15  CBI  CAP  CAR  CBL     0.00   0.0  0
 7TR  CONST_16  CBI  CAO  CAQ  CBL     0.00   0.0  0
 7TR  CONST_17  CAP  CAR  CBL  CAQ     0.00   0.0  0
 7TR  CONST_18  CAP  CBI  CAO  CAQ     0.00   0.0  0
 7TR  CONST_19  CAR  CBL  CAQ  CAO     0.00   0.0  0
 7TR  CONST_20  CAR  CAP  CBI  CAO     0.00   0.0  0
 7TR  CONST_21  CAK  CAM  CBJ  OBE   180.00   0.0  0
 7TR  CONST_22  CAL  CAN  CBJ  OBE   180.00   0.0  0
 7TR  CONST_23  CAY  CBH  CAL  CAN   180.00   0.0  0
 7TR  CONST_24  CAY  CBH  CAK  CAM   180.00   0.0  0
 7TR  CONST_25  CAU  NBS  CBM  CBA   180.00   0.0  0
 7TR  CONST_26  NBC  CAT  CBM  CBA   180.00   0.0  0
 7TR  CONST_27  CAD  NBS  CBM  CAT   180.00   0.0  0
 7TR  CONST_28  CAD  NBS  CAU  NBC   180.00   0.0  0
 7TR  CONST_29  CAI  CBG  CAJ  CAS   180.00   0.0  0
 7TR  CONST_30  CBK  CAV  CBG  CAI   180.00   0.0  0
 7TR  CONST_31  CAP  CAR  CBL  SBT   180.00   0.0  0
 7TR  CONST_32  CAO  CAQ  CBL  SBT   180.00   0.0  0
 7TR  CONST_33  OBD  CBI  CAO  CAQ   180.00   0.0  0
 7TR  CONST_34  CAR  CAP  CBI  OBD   180.00   0.0  0
 7TR  CONST_35  H14  CAK  CAM  CBJ   180.00   0.0  0
 7TR  CONST_36  H12  CAL  CAN  CBJ   180.00   0.0  0
 7TR  CONST_37  H13  CAM  CBJ  CAN   180.00   0.0  0
 7TR  CONST_38  H11  CAN  CBJ  CAM   180.00   0.0  0
 7TR  CONST_39  H23  CAU  NBS  CBM   180.00   0.0  0
 7TR  CONST_40  H22  CAT  NBC  CAU   180.00   0.0  0
 7TR  CONST_41  H28  CAJ  CAS  CBN   180.00   0.0  0
 7TR  CONST_42  H29  CAV  CBG  CAJ   180.00   0.0  0
 7TR  CONST_43  H27  CAS  CAJ  CBG   180.00   0.0  0
 7TR  CONST_44  H37  CAP  CAR  CBL   180.00   0.0  0
 7TR  CONST_45  H33  CAO  CAQ  CBL   180.00   0.0  0
 7TR  CONST_46  H38  CAR  CBL  CAQ   180.00   0.0  0
 7TR  CONST_47  H32  CAQ  CAO  CBI   180.00   0.0  0
 7TR  Var_01    CBO  CAY  CBH  CAL   -67.94  30.0  2
 7TR  Var_02    NBS  CBM  CBA  NBQ  -102.60  30.0  2
 7TR  Var_03    CAR  CBL  SBT  NBR   111.53  30.0  2
 7TR  Var_04    CAM  CBJ  OBE  CBF    88.73  30.0  3
 7TR  Var_05    CAP  CBI  OBD  CAC    -0.29  30.0  2
 7TR  Var_06    H24  CAD  NBS  CBM    77.71  30.0  2
 7TR  Var_07    H34  CAC  OBD  CBI  -179.38  30.0  3
 7TR  Var_08    CBF  NBP  CAW  CAA    76.66  30.0  3
 7TR  Var_09    OBE  CBF  NBP  CAW     6.46  30.0  2
 7TR  Var_10    CAB  CAX  NBP  CAW    88.72  30.0  3
 7TR  Var_11    H1   CAA  CAW  NBP    60.60  30.0  3
 7TR  Var_12    H8   CAB  CAX  NBP   178.33  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
 7TR  chir_01  CBO  CAY  NBR  CBB  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
 7TR  plan-1  CBA  0.020
 7TR  plan-1  CBM  0.020
 7TR  plan-1  CAT  0.020
 7TR  plan-1  NBC  0.020
 7TR  plan-1  CAU  0.020
 7TR  plan-1  NBS  0.020
 7TR  plan-1  CAD  0.020
 7TR  plan-1  H22  0.020
 7TR  plan-1  H23  0.020
 7TR  plan-2  OBE  0.020
 7TR  plan-2  CBJ  0.020
 7TR  plan-2  CAN  0.020
 7TR  plan-2  CAL  0.020
 7TR  plan-2  CAM  0.020
 7TR  plan-2  CAK  0.020
 7TR  plan-2  CBH  0.020
 7TR  plan-2  CAY  0.020
 7TR  plan-2  H11  0.020
 7TR  plan-2  H12  0.020
 7TR  plan-2  H13  0.020
 7TR  plan-2  H14  0.020
 7TR  plan-3  NBQ  0.020
 7TR  plan-3  CBN  0.020
 7TR  plan-3  CAS  0.020
 7TR  plan-3  CAJ  0.020
 7TR  plan-3  CBG  0.020
 7TR  plan-3  CAI  0.020
 7TR  plan-3  NAE  0.020
 7TR  plan-3  CAV  0.020
 7TR  plan-3  CBK  0.020
 7TR  plan-3  CAZ  0.020
 7TR  plan-3  H27  0.020
 7TR  plan-3  H28  0.020
 7TR  plan-3  H29  0.020
 7TR  plan-4  SBT  0.020
 7TR  plan-4  CBL  0.020
 7TR  plan-4  CAQ  0.020
 7TR  plan-4  CAO  0.020
 7TR  plan-4  CBI  0.020
 7TR  plan-4  OBD  0.020
 7TR  plan-4  CAP  0.020
 7TR  plan-4  CAR  0.020
 7TR  plan-4  H32  0.020
 7TR  plan-4  H33  0.020
 7TR  plan-4  H37  0.020
 7TR  plan-4  H38  0.020
 7TR  plan-5  NBP  0.020
 7TR  plan-5  CBF  0.020
 7TR  plan-5  OAF  0.020
 7TR  plan-5  OBE  0.020

