# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 14:11:52 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: 5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(O)cc4)Cc5cncn5C)c6oc(C=O)cc6
#
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
 7TP  7TP  5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde  ligand  76  44  .  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_7TP
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
 7TP  CAA  C  CH3   0  -0.437   3.8955   1.1372   3.8784
 7TP  OBB  O  O2    0  -0.462   2.5024   1.3853   3.9207
 7TP  CBG  C  CR6   0   0.408   1.6876   0.5901   3.2169
 7TP  CAN  C  CR16  0  -0.341   0.3260   0.9095   3.2543
 7TP  CAQ  C  CR16  0  -0.228  -0.5789   0.1741   2.5196
 7TP  CAM  C  CR16  0  -0.356   2.1174  -0.5112   2.4793
 7TP  CAP  C  CR16  0  -0.211   1.2031  -1.2453   1.7441
 7TP  CBJ  C  CR6   0  -0.214  -0.1380  -0.8955   1.7463
 7TP  SBR  S  S     0   1.402  -1.2569  -1.7121   0.6556
 7TP  OAD  O  OS    0  -0.659  -0.6998  -3.0285   0.3824
 7TP  OAE  O  OS    0  -0.646  -2.5992  -1.5923   1.1991
 7TP  NBP  N  N     0  -0.573  -1.2253  -0.8657  -0.7570
 7TP  CAX  C  CH2   0  -0.417   0.0064  -0.8373  -1.5222
 7TP  CBI  C  CR6   0   0.088   1.0350   0.1671  -1.0353
 7TP  CAV  C  CR16  0  -0.349   2.3616  -0.2173  -1.1032
 7TP  CBH  C  CR6   0  -0.010   3.3994   0.5584  -0.5845
 7TP  CBL  C  CR5   0   0.425   4.7771   0.1202  -0.6204
 7TP  OBC  O  O     0  -0.438   5.0673  -1.0028  -1.2865
 7TP  CAR  C  CR15  0  -0.377   5.9269   0.6397  -0.0719
 7TP  CAL  C  CR15  0  -0.289   6.9704  -0.2310  -0.4350
 7TP  CBF  C  CR5   0   0.246   6.4031  -1.2273  -1.1798
 7TP  CAG  C  C1    0   0.050   6.9475  -2.3932  -1.8256
 7TP  OAC  O  O     0  -0.402   8.1262  -2.6866  -1.7946
 7TP  CAO  C  CR16  0  -0.316   3.0586   1.7623   0.0264
 7TP  CAS  C  CR16  0  -0.323   1.7469   2.1779   0.0889
 7TP  CBM  C  CR6   0   0.377   0.6989   1.4114  -0.4499
 7TP  NBO  N  NT    0  -0.511  -0.6031   1.8552  -0.3822
 7TP  CAY  C  CH2   0  -0.393  -0.8813   3.0565   0.3988
 7TP  CBK  C  CR5   0   0.249  -2.3331   3.3382   0.5638
 7TP  CAT  C  CR15  0  -0.242  -3.2830   2.7730   1.3716
 7TP  NBA  N  N     0  -0.442  -4.4957   3.3590   1.1749
 7TP  CAU  C  CR15  0   0.084  -4.2897   4.2729   0.2607
 7TP  NBQ  N  NR5   0  -0.429  -3.0049   4.3034  -0.1458
 7TP  CAB  C  CH3   0  -0.541  -2.4457   5.2175  -1.1174
 7TP  CAZ  C  CH2   0  -0.356  -1.5290   1.4546  -1.4210
 7TP  CBN  C  CH1   0  -0.068  -2.2259   0.1396  -1.0890
 7TP  CAW  C  CH2   0  -0.522  -3.1122  -0.3296  -2.2490
 7TP  CBE  C  CR6   0   0.135  -3.8607  -1.5848  -1.9140
 7TP  CAJ  C  CR16  0  -0.283  -3.3125  -2.8412  -2.1553
 7TP  CAH  C  CR16  0  -0.323  -3.9712  -4.0021  -1.7839
 7TP  CBD  C  CR6   0   0.335  -5.2078  -3.9255  -1.1503
 7TP  OAF  O  OH1   0  -0.638  -5.8151  -5.0822  -0.8027
 7TP  CAI  C  CR16  0  -0.369  -5.7734  -2.6780  -0.9043
 7TP  CAK  C  CR16  0  -0.286  -5.0987  -1.5282  -1.2844
 7TP  H1   H  HCH3  0   0.266   4.3664   1.9174   4.4701
 7TP  H2   H  HCH3  0   0.236   4.1494   0.1651   4.3077
 7TP  H3   H  HCH3  0   0.221   4.2832   1.1854   2.8574
 7TP  H4   H  HCR6  0   0.274  -0.0106   1.7444   3.8558
 7TP  H5   H  HCR6  0   0.281  -1.6276   0.4330   2.5588
 7TP  H6   H  HCR6  0   0.284   3.1570  -0.8043   2.4499
 7TP  H7   H  HCR6  0   0.282   1.5561  -2.0902   1.1691
 7TP  H8   H  HCH2  0   0.291   0.4556  -1.8303  -1.5193
 7TP  H9   H  HCH2  0   0.291  -0.2625  -0.6600  -2.5664
 7TP  H10  H  HCR6  0   0.256   2.5838  -1.1864  -1.5345
 7TP  H11  H  HCR5  0   0.270   6.0119   1.5356   0.5210
 7TP  H12  H  HCR5  0   0.284   8.0141  -0.1420  -0.1797
 7TP  H13  H  H     0   0.202   6.2097  -3.0139  -2.3612
 7TP  H16  H  HCR6  0   0.250   3.8222   2.4020   0.4513
 7TP  H17  H  HCR6  0   0.279   1.5465   3.1311   0.5542
 7TP  H18  H  HCH2  0   0.279  -0.4471   2.9220   1.3917
 7TP  H19  H  HCH2  0   0.258  -0.3865   3.9361  -0.0316
 7TP  H20  H  HCR5  0   0.257  -3.1517   1.9732   2.0844
 7TP  H21  H  HCR5  0   0.281  -5.0314   4.9465  -0.1430
 7TP  H22  H  HCH3  0   0.267  -1.7654   5.9224  -0.6429
 7TP  H23  H  HCH3  0   0.262  -1.9080   4.6772  -1.8940
 7TP  H24  H  HCH3  0   0.275  -3.2547   5.7720  -1.5843
 7TP  H25  H  HCH2  0   0.286  -2.2966   2.2158  -1.5504
 7TP  H26  H  HCH2  0   0.266  -1.0162   1.3982  -2.3859
 7TP  H27  H  HCH1  0   0.277  -2.8620   0.3058  -0.2186
 7TP  H28  H  HCH2  0   0.255  -3.8132   0.4761  -2.4840
 7TP  H29  H  HCH2  0   0.249  -2.4946  -0.4725  -3.1408
 7TP  H30  H  HCR6  0   0.242  -2.3507  -2.9207  -2.6478
 7TP  H31  H  HCR6  0   0.255  -3.5280  -4.9702  -1.9823
 7TP  H32  H  HOH1  0   0.471  -6.6565  -4.8988  -0.3714
 7TP  H33  H  HCR6  0   0.264  -6.7381  -2.6001  -0.4144
 7TP  H34  H  HCR6  0   0.241  -5.5513  -0.5645  -1.0792

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
 7TP  OAC  CAG  double    1.215  0.020  1.215
 7TP  NBA  CAU  aromatic  1.309  0.020  1.309
 7TP  NBA  CAT  aromatic  1.361  0.020  1.361
 7TP  CAU  NBQ  aromatic  1.348  0.020  1.348
 7TP  CAG  CBF  single    1.440  0.020  1.440
 7TP  CBF  CAL  aromatic  1.367  0.020  1.367
 7TP  CBF  OBC  aromatic  1.359  0.020  1.359
 7TP  CAT  CBK  aromatic  1.369  0.020  1.369
 7TP  CAL  CAR  aromatic  1.407  0.020  1.407
 7TP  OBC  CBL  aromatic  1.338  0.020  1.338
 7TP  NBQ  CBK  aromatic  1.373  0.020  1.373
 7TP  NBQ  CAB  single    1.446  0.020  1.446
 7TP  CBL  CAR  aromatic  1.376  0.020  1.376
 7TP  CBL  CBH  single    1.446  0.020  1.446
 7TP  CAO  CBH  aromatic  1.392  0.020  1.392
 7TP  CAO  CAS  aromatic  1.377  0.020  1.377
 7TP  CBK  CAY  single    1.488  0.020  1.488
 7TP  CBH  CAV  aromatic  1.396  0.020  1.396
 7TP  CAS  CBM  aromatic  1.406  0.020  1.406
 7TP  CAV  CBI  aromatic  1.383  0.020  1.383
 7TP  CBM  CBI  aromatic  1.416  0.020  1.416
 7TP  CBM  NBO  single    1.377  0.020  1.377
 7TP  CAY  NBO  single    1.460  0.020  1.460
 7TP  CBI  CAX  single    1.518  0.020  1.518
 7TP  NBO  CAZ  single    1.448  0.020  1.448
 7TP  CAZ  CBN  single    1.525  0.020  1.525
 7TP  CAA  OBB  single    1.416  0.020  1.416
 7TP  CAX  NBP  single    1.450  0.020  1.450
 7TP  OBB  CBG  single    1.339  0.020  1.339
 7TP  CBG  CAN  aromatic  1.399  0.020  1.399
 7TP  CBG  CAM  aromatic  1.393  0.020  1.393
 7TP  CAN  CAQ  aromatic  1.378  0.020  1.378
 7TP  CAW  CBN  single    1.533  0.020  1.533
 7TP  CAW  CBE  single    1.499  0.020  1.499
 7TP  CBN  NBP  single    1.457  0.020  1.457
 7TP  CAM  CAP  aromatic  1.384  0.020  1.384
 7TP  NBP  SBR  single    1.647  0.020  1.647
 7TP  CAQ  CBJ  aromatic  1.392  0.020  1.392
 7TP  CAP  CBJ  aromatic  1.386  0.020  1.386
 7TP  CBJ  SBR  single    1.763  0.020  1.763
 7TP  CBE  CAK  aromatic  1.390  0.020  1.390
 7TP  CBE  CAJ  aromatic  1.392  0.020  1.392
 7TP  CAK  CAI  aromatic  1.386  0.020  1.386
 7TP  SBR  OAE  double    1.453  0.020  1.453
 7TP  SBR  OAD  double    1.455  0.020  1.455
 7TP  CAJ  CAH  aromatic  1.385  0.020  1.385
 7TP  CAI  CBD  aromatic  1.392  0.020  1.392
 7TP  CAH  CBD  aromatic  1.392  0.020  1.392
 7TP  CBD  OAF  single    1.352  0.020  1.352
 7TP  CAA  H1   single    0.970  0.020  1.090
 7TP  CAA  H2   single    0.970  0.020  1.090
 7TP  CAA  H3   single    0.970  0.020  1.090
 7TP  CAN  H4   single    0.930  0.020  1.080
 7TP  CAQ  H5   single    0.930  0.020  1.080
 7TP  CAM  H6   single    0.930  0.020  1.080
 7TP  CAP  H7   single    0.930  0.020  1.080
 7TP  CAX  H8   single    0.970  0.020  1.090
 7TP  CAX  H9   single    0.970  0.020  1.090
 7TP  CAV  H10  single    0.930  0.020  1.080
 7TP  CAR  H11  single    0.930  0.020  1.080
 7TP  CAL  H12  single    0.930  0.020  1.080
 7TP  CAG  H13  single    0.930  0.020  1.080
 7TP  CAO  H16  single    0.930  0.020  1.080
 7TP  CAS  H17  single    0.930  0.020  1.080
 7TP  CAY  H18  single    0.970  0.020  1.090
 7TP  CAY  H19  single    0.970  0.020  1.090
 7TP  CAT  H20  single    0.930  0.020  1.080
 7TP  CAU  H21  single    0.930  0.020  1.080
 7TP  CAB  H22  single    0.970  0.020  1.090
 7TP  CAB  H23  single    0.970  0.020  1.090
 7TP  CAB  H24  single    0.970  0.020  1.090
 7TP  CAZ  H25  single    0.970  0.020  1.090
 7TP  CAZ  H26  single    0.970  0.020  1.090
 7TP  CBN  H27  single    0.970  0.020  1.090
 7TP  CAW  H28  single    0.970  0.020  1.090
 7TP  CAW  H29  single    0.970  0.020  1.090
 7TP  CAJ  H30  single    0.930  0.020  1.080
 7TP  CAH  H31  single    0.930  0.020  1.080
 7TP  OAF  H32  single    0.850  0.020  0.980
 7TP  CAI  H33  single    0.930  0.020  1.080
 7TP  CAK  H34  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
 7TP  H3   CAA  H2   108.90  3.000
 7TP  H3   CAA  H1   108.85  3.000
 7TP  H2   CAA  H1   108.92  3.000
 7TP  H3   CAA  OBB  111.67  3.000
 7TP  H2   CAA  OBB  111.89  3.000
 7TP  H1   CAA  OBB  106.52  3.000
 7TP  CBG  OBB  CAA  118.63  3.000
 7TP  CAM  CBG  CAN  119.66  3.000
 7TP  CAM  CBG  OBB  124.06  3.000
 7TP  CAN  CBG  OBB  116.28  3.000
 7TP  H4   CAN  CAQ  120.23  3.000
 7TP  H4   CAN  CBG  119.57  3.000
 7TP  CAQ  CAN  CBG  120.19  3.000
 7TP  H5   CAQ  CBJ  120.77  3.000
 7TP  H5   CAQ  CAN  119.34  3.000
 7TP  CBJ  CAQ  CAN  119.89  3.000
 7TP  H6   CAM  CAP  118.50  3.000
 7TP  H6   CAM  CBG  121.71  3.000
 7TP  CAP  CAM  CBG  119.78  3.000
 7TP  H7   CAP  CBJ  120.93  3.000
 7TP  H7   CAP  CAM  118.77  3.000
 7TP  CBJ  CAP  CAM  120.30  3.000
 7TP  SBR  CBJ  CAP  119.75  3.000
 7TP  SBR  CBJ  CAQ  119.92  3.000
 7TP  CAP  CBJ  CAQ  120.10  3.000
 7TP  NBP  SBR  OAE  107.23  3.000
 7TP  OAE  SBR  OAD  119.90  3.000
 7TP  NBP  SBR  OAD  107.25  3.000
 7TP  OAD  SBR  CBJ  106.99  3.000
 7TP  OAE  SBR  CBJ  108.46  3.000
 7TP  NBP  SBR  CBJ  106.28  3.000
 7TP  CBN  NBP  CAX  116.72  3.000
 7TP  CBN  NBP  SBR  122.47  3.000
 7TP  CAX  NBP  SBR  118.62  3.000
 7TP  H9   CAX  H8   104.58  3.000
 7TP  H9   CAX  CBI  111.47  3.000
 7TP  H8   CAX  CBI  108.83  3.000
 7TP  H9   CAX  NBP  107.36  3.000
 7TP  H8   CAX  NBP  109.32  3.000
 7TP  CBI  CAX  NBP  114.78  3.000
 7TP  CBM  CBI  CAV  119.50  3.000
 7TP  CBM  CBI  CAX  123.60  3.000
 7TP  CAV  CBI  CAX  116.77  3.000
 7TP  H10  CAV  CBH  119.50  3.000
 7TP  H10  CAV  CBI  117.69  3.000
 7TP  CBH  CAV  CBI  122.73  3.000
 7TP  CAO  CBH  CBL  120.40  3.000
 7TP  CAO  CBH  CAV  117.49  3.000
 7TP  CBL  CBH  CAV  122.06  3.000
 7TP  CAR  CBL  OBC  109.53  3.000
 7TP  CAR  CBL  CBH  132.21  3.000
 7TP  OBC  CBL  CBH  118.26  3.000
 7TP  CBF  OBC  CBL  108.23  3.000
 7TP  H11  CAR  CAL  126.73  3.000
 7TP  H11  CAR  CBL  126.81  3.000
 7TP  CAL  CAR  CBL  106.46  3.000
 7TP  H12  CAL  CBF  126.21  3.000
 7TP  H12  CAL  CAR  127.30  3.000
 7TP  CBF  CAL  CAR  106.49  3.000
 7TP  CAG  CBF  CAL  132.66  3.000
 7TP  CAL  CBF  OBC  109.29  3.000
 7TP  CAG  CBF  OBC  118.06  3.000
 7TP  H13  CAG  OAC  121.70  3.000
 7TP  H13  CAG  CBF  114.87  3.000
 7TP  OAC  CAG  CBF  123.43  3.000
 7TP  H16  CAO  CAS  118.39  3.000
 7TP  H16  CAO  CBH  120.68  3.000
 7TP  CAS  CAO  CBH  120.92  3.000
 7TP  H17  CAS  CBM  120.55  3.000
 7TP  H17  CAS  CAO  117.56  3.000
 7TP  CBM  CAS  CAO  121.87  3.000
 7TP  NBO  CBM  CAS  120.68  3.000
 7TP  NBO  CBM  CBI  121.87  3.000
 7TP  CAS  CBM  CBI  117.44  3.000
 7TP  CAZ  NBO  CAY  119.32  3.000
 7TP  CAZ  NBO  CBM  118.69  3.000
 7TP  CAY  NBO  CBM  118.14  3.000
 7TP  H19  CAY  H18  106.03  3.000
 7TP  H19  CAY  CBK  109.38  3.000
 7TP  H18  CAY  CBK  108.09  3.000
 7TP  H19  CAY  NBO  111.34  3.000
 7TP  H18  CAY  NBO  108.02  3.000
 7TP  CBK  CAY  NBO  113.65  3.000
 7TP  NBQ  CBK  CAT  104.81  3.000
 7TP  NBQ  CBK  CAY  123.57  3.000
 7TP  CAT  CBK  CAY  131.62  3.000
 7TP  H20  CAT  NBA  121.53  3.000
 7TP  H20  CAT  CBK  127.67  3.000
 7TP  NBA  CAT  CBK  110.80  3.000
 7TP  CAU  NBA  CAT  105.15  3.000
 7TP  H21  CAU  NBQ  121.85  3.000
 7TP  H21  CAU  NBA  126.04  3.000
 7TP  NBQ  CAU  NBA  112.11  3.000
 7TP  CAB  NBQ  CAU  125.83  3.000
 7TP  CAB  NBQ  CBK  127.02  3.000
 7TP  CAU  NBQ  CBK  107.13  3.000
 7TP  H24  CAB  H23  108.34  3.000
 7TP  H24  CAB  H22  108.80  3.000
 7TP  H23  CAB  H22  108.89  3.000
 7TP  H24  CAB  NBQ  108.87  3.000
 7TP  H23  CAB  NBQ  110.89  3.000
 7TP  H22  CAB  NBQ  110.98  3.000
 7TP  H26  CAZ  H25  105.17  3.000
 7TP  H26  CAZ  CBN  111.21  3.000
 7TP  H25  CAZ  CBN  107.85  3.000
 7TP  H26  CAZ  NBO  110.32  3.000
 7TP  H25  CAZ  NBO  110.04  3.000
 7TP  CBN  CAZ  NBO  112.00  3.000
 7TP  H27  CBN  CAW  108.25  3.000
 7TP  H27  CBN  CAZ  107.99  3.000
 7TP  CAW  CBN  CAZ  111.31  3.000
 7TP  H27  CBN  NBP  108.90  3.000
 7TP  CAW  CBN  NBP  110.99  3.000
 7TP  CAZ  CBN  NBP  109.32  3.000
 7TP  H29  CAW  H28  106.43  3.000
 7TP  H29  CAW  CBE  110.77  3.000
 7TP  H28  CAW  CBE  110.17  3.000
 7TP  H29  CAW  CBN  109.29  3.000
 7TP  H28  CAW  CBN  107.92  3.000
 7TP  CBE  CAW  CBN  112.07  3.000
 7TP  CAK  CBE  CAJ  117.78  3.000
 7TP  CAJ  CBE  CAW  121.35  3.000
 7TP  CAK  CBE  CAW  120.78  3.000
 7TP  H30  CAJ  CAH  118.84  3.000
 7TP  H30  CAJ  CBE  119.65  3.000
 7TP  CAH  CAJ  CBE  121.51  3.000
 7TP  H31  CAH  CBD  119.75  3.000
 7TP  H31  CAH  CAJ  120.35  3.000
 7TP  CBD  CAH  CAJ  119.90  3.000
 7TP  CAI  CBD  OAF  122.61  3.000
 7TP  OAF  CBD  CAH  117.98  3.000
 7TP  CAI  CBD  CAH  119.41  3.000
 7TP  H32  OAF  CBD  110.16  3.000
 7TP  H33  CAI  CAK  119.81  3.000
 7TP  H33  CAI  CBD  120.38  3.000
 7TP  CAK  CAI  CBD  119.81  3.000
 7TP  H34  CAK  CAI  118.82  3.000
 7TP  H34  CAK  CBE  119.58  3.000
 7TP  CAI  CAK  CBE  121.60  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
 7TP  CONST_01  CBJ  CAQ  CAN  CBG     0.00   0.0  0
 7TP  CONST_02  CBJ  CAP  CAM  CBG     0.00   0.0  0
 7TP  CONST_03  CAP  CAM  CBG  CAN     0.00   0.0  0
 7TP  CONST_04  CAP  CBJ  CAQ  CAN     0.00   0.0  0
 7TP  CONST_05  CAM  CBG  CAN  CAQ     0.00   0.0  0
 7TP  CONST_06  CAM  CAP  CBJ  CAQ     0.00   0.0  0
 7TP  CONST_07  CBL  CBH  CAV  CBI   180.00   0.0  0
 7TP  CONST_08  CAO  CBH  CAV  CBI     0.00   0.0  0
 7TP  CONST_09  CAO  CAS  CBM  CBI     0.00   0.0  0
 7TP  CONST_10  OBC  CBL  CBH  CAV     0.00   0.0  0
 7TP  CONST_11  CAR  CBL  CBH  CAV   180.00   0.0  0
 7TP  CONST_12  CAS  CAO  CBH  CAV     0.00   0.0  0
 7TP  CONST_13  CAS  CBM  CBI  CAV     0.00   0.0  0
 7TP  CONST_14  CBF  OBC  CBL  CBH   180.00   0.0  0
 7TP  CONST_15  CAL  CAR  CBL  CBH   180.00   0.0  0
 7TP  CONST_16  CBM  CAS  CAO  CBH     0.00   0.0  0
 7TP  CONST_17  CBM  CBI  CAV  CBH     0.00   0.0  0
 7TP  CONST_18  CAL  CBF  OBC  CBL     0.00   0.0  0
 7TP  CONST_19  CBF  CAL  CAR  CBL     0.00   0.0  0
 7TP  CONST_20  CAS  CAO  CBH  CBL   180.00   0.0  0
 7TP  CONST_21  CAR  CAL  CBF  OBC     0.00   0.0  0
 7TP  CONST_22  CAL  CAR  CBL  OBC     0.00   0.0  0
 7TP  CONST_23  CAO  CBH  CBL  OBC   180.00   0.0  0
 7TP  CONST_24  CBF  OBC  CBL  CAR     0.00   0.0  0
 7TP  CONST_25  CAO  CBH  CBL  CAR     0.00   0.0  0
 7TP  CONST_26  CAU  NBA  CAT  CBK     0.00   0.0  0
 7TP  CONST_27  NBA  CAU  NBQ  CBK     0.00   0.0  0
 7TP  CONST_28  NBQ  CAU  NBA  CAT     0.00   0.0  0
 7TP  CONST_29  CAU  NBQ  CBK  CAT     0.00   0.0  0
 7TP  CONST_30  NBQ  CBK  CAT  NBA     0.00   0.0  0
 7TP  CONST_31  CBD  CAI  CAK  CBE     0.00   0.0  0
 7TP  CONST_32  CBD  CAH  CAJ  CBE     0.00   0.0  0
 7TP  CONST_33  CAI  CAK  CBE  CAJ     0.00   0.0  0
 7TP  CONST_34  CAI  CBD  CAH  CAJ     0.00   0.0  0
 7TP  CONST_35  CAK  CBE  CAJ  CAH     0.00   0.0  0
 7TP  CONST_36  CAK  CAI  CBD  CAH     0.00   0.0  0
 7TP  CONST_37  CAQ  CAN  CBG  OBB   180.00   0.0  0
 7TP  CONST_38  CAP  CAM  CBG  OBB   180.00   0.0  0
 7TP  CONST_39  SBR  CBJ  CAQ  CAN   180.00   0.0  0
 7TP  CONST_40  SBR  CBJ  CAP  CAM   180.00   0.0  0
 7TP  CONST_41  CAG  CBF  OBC  CBL   180.00   0.0  0
 7TP  CONST_42  CAG  CBF  CAL  CAR   180.00   0.0  0
 7TP  CONST_43  NBA  CAT  CBK  CAY   180.00   0.0  0
 7TP  CONST_44  CAU  NBQ  CBK  CAY   180.00   0.0  0
 7TP  CONST_45  CAB  NBQ  CBK  CAT   180.00   0.0  0
 7TP  CONST_46  CAB  NBQ  CAU  NBA   180.00   0.0  0
 7TP  CONST_47  CAI  CAK  CBE  CAW   180.00   0.0  0
 7TP  CONST_48  CAH  CAJ  CBE  CAW   180.00   0.0  0
 7TP  CONST_49  OAF  CBD  CAH  CAJ   180.00   0.0  0
 7TP  CONST_50  CAK  CAI  CBD  OAF   180.00   0.0  0
 7TP  CONST_51  H5   CAQ  CAN  CBG   180.00   0.0  0
 7TP  CONST_52  H7   CAP  CAM  CBG   180.00   0.0  0
 7TP  CONST_53  H6   CAM  CBG  CAN   180.00   0.0  0
 7TP  CONST_54  H4   CAN  CBG  CAM   180.00   0.0  0
 7TP  CONST_55  H10  CAV  CBI  CAX     0.00   0.0  0
 7TP  CONST_56  H17  CAS  CBM  CBI   180.00   0.0  0
 7TP  CONST_57  H16  CAO  CBH  CAV   180.00   0.0  0
 7TP  CONST_58  H11  CAR  CBL  CBH     0.00   0.0  0
 7TP  CONST_59  H12  CAL  CAR  CBL   180.00   0.0  0
 7TP  CONST_60  H21  CAU  NBQ  CBK   180.00   0.0  0
 7TP  CONST_61  H20  CAT  NBA  CAU   180.00   0.0  0
 7TP  CONST_62  H33  CAI  CAK  CBE   180.00   0.0  0
 7TP  CONST_63  H31  CAH  CAJ  CBE   180.00   0.0  0
 7TP  CONST_64  H34  CAK  CBE  CAJ   180.00   0.0  0
 7TP  CONST_65  H30  CAJ  CAH  CBD   180.00   0.0  0
 7TP  Var_01    CAV  CBI  CAX  NBP   142.88  30.0  1
 7TP  Var_02    CAZ  NBO  CBM  CBI   -30.56  30.0  1
 7TP  Var_03    CBN  NBP  CAX  CBI    82.45  30.0  1
 7TP  Var_04    CBN  CAZ  NBO  CBM    88.95  30.0  1
 7TP  Var_05    NBP  SBR  CBJ  CAQ    86.41  30.0  2
 7TP  Var_06    CAX  NBP  SBR  CBJ    65.02  30.0  2
 7TP  Var_07    CBK  CAY  NBO  CBM  -171.87  30.0  2
 7TP  Var_08    CAT  CBK  CAY  NBO    76.64  30.0  2
 7TP  Var_09    CAK  CBE  CAW  CBN    87.65  30.0  2
 7TP  Var_10    CAN  CBG  OBB  CAA  -177.71  30.0  2
 7TP  Var_11    OAC  CAG  CBF  OBC   179.90  30.0  2
 7TP  Var_12    H22  CAB  NBQ  CBK   -67.00  30.0  2
 7TP  Var_13    H1   CAA  OBB  CBG   177.24  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
 7TP  chir_01  CBN  CAZ  CAW  NBP  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
 7TP  plan-1  CBH  0.020
 7TP  plan-1  CBL  0.020
 7TP  plan-1  OBC  0.020
 7TP  plan-1  CAR  0.020
 7TP  plan-1  CAL  0.020
 7TP  plan-1  CBF  0.020
 7TP  plan-1  CAG  0.020
 7TP  plan-1  H11  0.020
 7TP  plan-1  H12  0.020
 7TP  plan-2  CAY  0.020
 7TP  plan-2  CBK  0.020
 7TP  plan-2  CAT  0.020
 7TP  plan-2  NBA  0.020
 7TP  plan-2  CAU  0.020
 7TP  plan-2  NBQ  0.020
 7TP  plan-2  CAB  0.020
 7TP  plan-2  H20  0.020
 7TP  plan-2  H21  0.020
 7TP  plan-3  CAX  0.020
 7TP  plan-3  CBI  0.020
 7TP  plan-3  CAV  0.020
 7TP  plan-3  CBH  0.020
 7TP  plan-3  CBL  0.020
 7TP  plan-3  CAO  0.020
 7TP  plan-3  CAS  0.020
 7TP  plan-3  CBM  0.020
 7TP  plan-3  NBO  0.020
 7TP  plan-3  H10  0.020
 7TP  plan-3  H16  0.020
 7TP  plan-3  H17  0.020
 7TP  plan-4  OBB  0.020
 7TP  plan-4  CBG  0.020
 7TP  plan-4  CAN  0.020
 7TP  plan-4  CAQ  0.020
 7TP  plan-4  CAM  0.020
 7TP  plan-4  CAP  0.020
 7TP  plan-4  CBJ  0.020
 7TP  plan-4  SBR  0.020
 7TP  plan-4  H4   0.020
 7TP  plan-4  H5   0.020
 7TP  plan-4  H6   0.020
 7TP  plan-4  H7   0.020
 7TP  plan-5  CAW  0.020
 7TP  plan-5  CBE  0.020
 7TP  plan-5  CAJ  0.020
 7TP  plan-5  CAH  0.020
 7TP  plan-5  CBD  0.020
 7TP  plan-5  OAF  0.020
 7TP  plan-5  CAI  0.020
 7TP  plan-5  CAK  0.020
 7TP  plan-5  H30  0.020
 7TP  plan-5  H31  0.020
 7TP  plan-5  H33  0.020
 7TP  plan-5  H34  0.020
 7TP  plan-6  CBF  0.020
 7TP  plan-6  CAG  0.020
 7TP  plan-6  OAC  0.020
 7TP  plan-6  H13  0.020

