# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 18:30:56 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2cc(F)c([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
#
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
 7PW  7PW  "N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide"
  ligand  64  42  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7PW
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
 7PW  C1   C  CR16  0  -0.245  27.7322  18.6425  10.4725
 7PW  C2   C  CR16  0  -0.237  28.1566  19.6219   9.5821
 7PW  C4   C  CR16  0  -0.483  22.3223  32.7594  14.4333
 7PW  C39  C  CR16  0  -0.284  21.3748  34.6349  12.3103
 7PW  C38  C  CR16  0  -0.396  21.0574  35.7317  11.5252
 7PW  C36  C  CR6   0   0.523  20.0066  36.5408  11.9120
 7PW  F37  F  F     0  -0.310  19.6910  37.6024  11.1567
 7PW  C42  C  CR16  0  -0.396  19.2721  36.2880  13.0545
 7PW  C41  C  CR16  0  -0.285  19.6032  35.1862  13.8274
 7PW  C40  C  CR6   0   0.075  20.6554  34.3426  13.4697
 7PW  C25  C  CR6   0   0.124  20.9948  33.1596  14.2838
 7PW  C26  C  CR16  0  -0.488  19.9965  32.4125  14.9042
 7PW  C14  C  CR6   0   0.579  20.3395  31.2888  15.6285
 7PW  F30  F  F     0  -0.303  19.3491  30.5964  16.2052
 7PW  C5   C  CR6   0   0.583  22.6043  31.6271  15.1638
 7PW  F6   F  F     0  -0.309  23.8931  31.2717  15.2981
 7PW  C20  C  CR6   0  -0.267  21.6428  30.8334  15.7752
 7PW  C31  C  CH1   0  -0.170  21.9764  29.5700  16.5368
 7PW  C32  C  CH2   0  -0.303  22.7042  29.8547  17.8617
 7PW  N33  N  NR5   0  -0.401  21.9919  30.8288  18.6501
 7PW  C9   C  CR15  0  -0.105  20.8134  30.6353  19.3172
 7PW  C10  C  CR15  0  -0.212  20.4765  31.8570  19.8234
 7PW  N21  N  N     0  -0.451  21.4148  32.7890  19.4769
 7PW  C11  C  CR15  0   0.100  22.3019  32.1392  18.7706
 7PW  N34  N  NH1   0  -0.653  22.7386  28.6436  15.7331
 7PW  O13  O  O     0  -0.461  21.3534  26.8672  15.9820
 7PW  C19  C  CR6   0  -0.042  23.2148  26.6121  14.5398
 7PW  C17  C  CR16  0  -0.251  23.3085  25.2318  14.6903
 7PW  C18  C  CR16  0  -0.275  24.0817  24.4794  13.8243
 7PW  C15  C  CR16  0  -0.269  23.8852  27.2289  13.4850
 7PW  C16  C  CR16  0  -0.251  24.6445  26.4808  12.6050
 7PW  C24  C  CR6   0  -0.033  24.7532  25.1009  12.7716
 7PW  C23  C  CR5   0   0.504  25.5622  24.3409  11.8361
 7PW  O35  O  O     0  -0.424  25.7170  23.0180  11.9952
 7PW  N22  N  N     0  -0.301  26.2023  24.7646  10.8000
 7PW  N12  N  N     0  -0.306  26.8126  23.6836  10.2420
 7PW  C8   C  CR5   0   0.504  26.5088  22.6629  10.9715
 7PW  C7   C  CR6   0  -0.037  26.9156  21.2783  10.8121
 7PW  C27  C  CR16  0  -0.265  27.7530  20.9352   9.7489
 7PW  C28  C  CR16  0  -0.237  26.8985  18.9815  11.5292
 7PW  C29  C  CR16  0  -0.286  26.4884  20.2942  11.7035
 7PW  H1   H  HCR6  0   0.267  28.0505  17.6166  10.3412
 7PW  H2   H  HCR6  0   0.267  28.8055  19.3621   8.7563
 7PW  H3   H  HCR6  0   0.284  23.1357  33.3278  14.0015
 7PW  H5   H  HCR6  0   0.283  21.6145  35.9461  10.6227
 7PW  H6   H  HCR6  0   0.283  18.4595  36.9416  13.3428
 7PW  H7   H  HCR6  0   0.270  19.0395  34.9993  14.7324
 7PW  H8   H  HCR6  0   0.282  18.9517  32.6763  14.8035
 7PW  H9   H  HCH1  0   0.302  21.0447  29.0639  16.7829
 7PW  H10  H  HCH2  0   0.291  22.7895  28.9238  18.4222
 7PW  H11  H  HCH2  0   0.278  23.7130  30.2269  17.6873
 7PW  H12  H  HCR5  0   0.291  20.3366  29.6707  19.3777
 7PW  H13  H  HCR5  0   0.249  19.6144  32.1087  20.4217
 7PW  H14  H  HCR5  0   0.283  23.1936  32.5554  18.3247
 7PW  H15  H  HNH1  0   0.416  23.6454  28.9350  15.4043
 7PW  H16  H  HCR6  0   0.272  22.7833  24.7382  15.4967
 7PW  H17  H  HCR6  0   0.271  24.1496  23.4102  13.9734
 7PW  H18  H  HCR6  0   0.274  23.8027  28.2954  13.3186
 7PW  H19  H  HCR6  0   0.272  25.1500  26.9705  11.7837
 7PW  H20  H  HCR6  0   0.265  28.0863  21.6961   9.0559
 7PW  H21  H  HCR6  0   0.267  26.5654  18.2216  12.2234
 7PW  H22  H  HCR6  0   0.266  25.8389  20.5406  12.5329
 7PW  C3   C  C     0   0.541  22.3438  27.3766  15.4856
 7PW  H4   H  HCR6  0   0.270  22.1837  33.9891  11.9935

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
 7PW  N12  N22  aromatic  1.361  0.020  1.361
 7PW  N12  C8   aromatic  1.291  0.020  1.291
 7PW  C27  C2   aromatic  1.384  0.020  1.384
 7PW  C27  C7   aromatic  1.396  0.020  1.396
 7PW  N22  C23  aromatic  1.290  0.020  1.290
 7PW  C2   C1   aromatic  1.390  0.020  1.390
 7PW  C8   C7   single    1.452  0.020  1.452
 7PW  C8   O35  aromatic  1.342  0.020  1.342
 7PW  C7   C29  aromatic  1.395  0.020  1.395
 7PW  C1   C28  aromatic  1.388  0.020  1.388
 7PW  C16  C15  aromatic  1.382  0.020  1.382
 7PW  C16  C24  aromatic  1.394  0.020  1.394
 7PW  C23  O35  aromatic  1.341  0.020  1.341
 7PW  C23  C24  single    1.452  0.020  1.452
 7PW  F37  C36  single    1.341  0.020  1.341
 7PW  C15  C19  aromatic  1.394  0.020  1.394
 7PW  C38  C36  aromatic  1.381  0.020  1.381
 7PW  C38  C39  aromatic  1.386  0.020  1.386
 7PW  C24  C18  aromatic  1.395  0.020  1.395
 7PW  C29  C28  aromatic  1.386  0.020  1.386
 7PW  C36  C42  aromatic  1.382  0.020  1.382
 7PW  C39  C40  aromatic  1.395  0.020  1.395
 7PW  C19  C17  aromatic  1.392  0.020  1.392
 7PW  C19  C3   single    1.496  0.020  1.496
 7PW  C42  C41  aromatic  1.386  0.020  1.386
 7PW  C18  C17  aromatic  1.383  0.020  1.383
 7PW  C40  C41  aromatic  1.395  0.020  1.395
 7PW  C40  C25  single    1.476  0.020  1.476
 7PW  C25  C4   aromatic  1.395  0.020  1.395
 7PW  C25  C26  aromatic  1.393  0.020  1.393
 7PW  C4   C5   aromatic  1.377  0.020  1.377
 7PW  N34  C3   single    1.350  0.020  1.350
 7PW  N34  C31  single    1.444  0.020  1.444
 7PW  C3   O13  double    1.219  0.020  1.219
 7PW  C26  C14  aromatic  1.380  0.020  1.380
 7PW  C5   F6   single    1.344  0.020  1.344
 7PW  C5   C20  aromatic  1.389  0.020  1.389
 7PW  C14  C20  aromatic  1.388  0.020  1.388
 7PW  C14  F30  single    1.339  0.020  1.339
 7PW  C20  C31  single    1.513  0.020  1.513
 7PW  C31  C32  single    1.538  0.020  1.538
 7PW  C32  N33  single    1.441  0.020  1.441
 7PW  N33  C11  aromatic  1.352  0.020  1.352
 7PW  N33  C9   aromatic  1.368  0.020  1.368
 7PW  C11  N21  aromatic  1.307  0.020  1.307
 7PW  C9   C10  aromatic  1.365  0.020  1.365
 7PW  N21  C10  aromatic  1.367  0.020  1.367
 7PW  C1   H1   single    0.930  0.020  1.080
 7PW  C2   H2   single    0.930  0.020  1.080
 7PW  C4   H3   single    0.930  0.020  1.080
 7PW  C39  H4   single    0.930  0.020  1.080
 7PW  C38  H5   single    0.930  0.020  1.080
 7PW  C42  H6   single    0.930  0.020  1.080
 7PW  C41  H7   single    0.930  0.020  1.080
 7PW  C26  H8   single    0.930  0.020  1.080
 7PW  C31  H9   single    0.970  0.020  1.090
 7PW  C32  H10  single    0.970  0.020  1.090
 7PW  C32  H11  single    0.970  0.020  1.090
 7PW  C9   H12  single    0.930  0.020  1.080
 7PW  C10  H13  single    0.930  0.020  1.080
 7PW  C11  H14  single    0.930  0.020  1.080
 7PW  N34  H15  single    0.860  0.020  1.020
 7PW  C17  H16  single    0.930  0.020  1.080
 7PW  C18  H17  single    0.930  0.020  1.080
 7PW  C15  H18  single    0.930  0.020  1.080
 7PW  C16  H19  single    0.930  0.020  1.080
 7PW  C27  H20  single    0.930  0.020  1.080
 7PW  C28  H21  single    0.930  0.020  1.080
 7PW  C29  H22  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
 7PW  H1   C1   C28  120.04  3.000
 7PW  H1   C1   C2   120.03  3.000
 7PW  C28  C1   C2   119.93  3.000
 7PW  H2   C2   C27  119.65  3.000
 7PW  H2   C2   C1   120.19  3.000
 7PW  C27  C2   C1   120.16  3.000
 7PW  H3   C4   C5   119.32  3.000
 7PW  H3   C4   C25  121.47  3.000
 7PW  C5   C4   C25  119.20  3.000
 7PW  H4   C39  C40  120.23  3.000
 7PW  H4   C39  C38  118.53  3.000
 7PW  C40  C39  C38  121.22  3.000
 7PW  H5   C38  C36  120.60  3.000
 7PW  H5   C38  C39  120.76  3.000
 7PW  C36  C38  C39  118.64  3.000
 7PW  C42  C36  F37  119.05  3.000
 7PW  C42  C36  C38  121.92  3.000
 7PW  F37  C36  C38  119.03  3.000
 7PW  H6   C42  C41  120.74  3.000
 7PW  H6   C42  C36  120.60  3.000
 7PW  C41  C42  C36  118.66  3.000
 7PW  H7   C41  C40  120.18  3.000
 7PW  H7   C41  C42  118.63  3.000
 7PW  C40  C41  C42  121.19  3.000
 7PW  C25  C40  C41  121.11  3.000
 7PW  C25  C40  C39  120.51  3.000
 7PW  C41  C40  C39  118.37  3.000
 7PW  C26  C25  C40  120.73  3.000
 7PW  C26  C25  C4   118.73  3.000
 7PW  C40  C25  C4   120.54  3.000
 7PW  H8   C26  C14  119.16  3.000
 7PW  H8   C26  C25  121.31  3.000
 7PW  C14  C26  C25  119.50  3.000
 7PW  C20  C14  F30  118.63  3.000
 7PW  F30  C14  C26  117.59  3.000
 7PW  C20  C14  C26  123.77  3.000
 7PW  C20  C5   F6   117.97  3.000
 7PW  C20  C5   C4   124.18  3.000
 7PW  F6   C5   C4   117.85  3.000
 7PW  C31  C20  C5   123.12  3.000
 7PW  C31  C20  C14  122.29  3.000
 7PW  C5   C20  C14  114.58  3.000
 7PW  H9   C31  N34  106.22  3.000
 7PW  H9   C31  C32  107.24  3.000
 7PW  N34  C31  C32  110.39  3.000
 7PW  H9   C31  C20  108.27  3.000
 7PW  C32  C31  C20  112.55  3.000
 7PW  N34  C31  C20  111.84  3.000
 7PW  H11  C32  H10  107.55  3.000
 7PW  H11  C32  N33  108.31  3.000
 7PW  H10  C32  N33  109.55  3.000
 7PW  H11  C32  C31  111.32  3.000
 7PW  H10  C32  C31  108.78  3.000
 7PW  N33  C32  C31  111.25  3.000
 7PW  C11  N33  C9   106.93  3.000
 7PW  C9   N33  C32  126.64  3.000
 7PW  C11  N33  C32  126.19  3.000
 7PW  H12  C9   C10  132.16  3.000
 7PW  H12  C9   N33  122.36  3.000
 7PW  C10  C9   N33  105.48  3.000
 7PW  H13  C10  N21  121.99  3.000
 7PW  H13  C10  C9   127.71  3.000
 7PW  N21  C10  C9   110.29  3.000
 7PW  C11  N21  C10  105.30  3.000
 7PW  H14  C11  N21  126.28  3.000
 7PW  H14  C11  N33  121.73  3.000
 7PW  N21  C11  N33  111.99  3.000
 7PW  H15  N34  C3   118.35  3.000
 7PW  H15  N34  C31  118.11  3.000
 7PW  C3   N34  C31  123.35  3.000
 7PW  C15  C19  C17  119.23  3.000
 7PW  C17  C19  C3   118.54  3.000
 7PW  C15  C19  C3   122.17  3.000
 7PW  H16  C17  C18  119.34  3.000
 7PW  H16  C17  C19  120.04  3.000
 7PW  C18  C17  C19  120.62  3.000
 7PW  H17  C18  C24  120.95  3.000
 7PW  H17  C18  C17  119.11  3.000
 7PW  C24  C18  C17  119.95  3.000
 7PW  H18  C15  C16  118.50  3.000
 7PW  H18  C15  C19  121.04  3.000
 7PW  C16  C15  C19  120.44  3.000
 7PW  H19  C16  C24  120.16  3.000
 7PW  H19  C16  C15  119.68  3.000
 7PW  C24  C16  C15  120.16  3.000
 7PW  C23  C24  C16  118.99  3.000
 7PW  C23  C24  C18  121.43  3.000
 7PW  C16  C24  C18  119.58  3.000
 7PW  N22  C23  O35  111.23  3.000
 7PW  O35  C23  C24  120.28  3.000
 7PW  N22  C23  C24  128.49  3.000
 7PW  C8   O35  C23  103.80  3.000
 7PW  N12  N22  C23  106.92  3.000
 7PW  C8   N12  N22  106.91  3.000
 7PW  C7   C8   N12  128.76  3.000
 7PW  C7   C8   O35  120.09  3.000
 7PW  N12  C8   O35  111.14  3.000
 7PW  C29  C7   C27  119.80  3.000
 7PW  C29  C7   C8   121.12  3.000
 7PW  C27  C7   C8   119.08  3.000
 7PW  H20  C27  C7   119.98  3.000
 7PW  H20  C27  C2   120.02  3.000
 7PW  C7   C27  C2   120.00  3.000
 7PW  H21  C28  C29  119.57  3.000
 7PW  H21  C28  C1   120.12  3.000
 7PW  C29  C28  C1   120.31  3.000
 7PW  H22  C29  C28  119.32  3.000
 7PW  H22  C29  C7   120.87  3.000
 7PW  C28  C29  C7   119.81  3.000
 7PW  C19  C3   O13  121.12  3.000
 7PW  O13  C3   N34  123.71  3.000
 7PW  C19  C3   N34  115.17  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
 7PW  CONST_01   C7   C27  C2   C1      0.00   0.0  0
 7PW  CONST_02   C7   C29  C28  C1      0.00   0.0  0
 7PW  CONST_03   C8   C7   C27  C2    180.00   0.0  0
 7PW  CONST_04   C29  C7   C27  C2      0.00   0.0  0
 7PW  CONST_05   C29  C28  C1   C2      0.00   0.0  0
 7PW  CONST_08   C14  C26  C25  C4      0.00   0.0  0
 7PW  CONST_09   C14  C20  C5   C4      0.00   0.0  0
 7PW  CONST_10   C42  C36  C38  C39     0.00   0.0  0
 7PW  CONST_11   C42  C41  C40  C39     0.00   0.0  0
 7PW  CONST_13   C41  C42  C36  C38     0.00   0.0  0
 7PW  CONST_14   C41  C40  C39  C38     0.00   0.0  0
 7PW  CONST_15   C25  C40  C39  C38   180.00   0.0  0
 7PW  CONST_16   C40  C39  C38  C36     0.00   0.0  0
 7PW  CONST_17   C40  C41  C42  C36     0.00   0.0  0
 7PW  CONST_18   C25  C40  C41  C42   180.00   0.0  0
 7PW  CONST_20   C5   C4   C25  C40   180.00   0.0  0
 7PW  CONST_21   C14  C26  C25  C40   180.00   0.0  0
 7PW  CONST_22   C20  C5   C4   C25     0.00   0.0  0
 7PW  CONST_23   C20  C14  C26  C25     0.00   0.0  0
 7PW  CONST_24   C5   C4   C25  C26     0.00   0.0  0
 7PW  CONST_25   C5   C20  C14  C26     0.00   0.0  0
 7PW  CONST_26   C10  N21  C11  N33     0.00   0.0  0
 7PW  CONST_27   N21  C10  C9   N33     0.00   0.0  0
 7PW  CONST_28   N21  C11  N33  C9      0.00   0.0  0
 7PW  CONST_29   C11  N21  C10  C9      0.00   0.0  0
 7PW  CONST_30   C11  N33  C9   C10     0.00   0.0  0
 7PW  CONST_31   C24  C16  C15  C19     0.00   0.0  0
 7PW  CONST_32   C24  C18  C17  C19     0.00   0.0  0
 7PW  CONST_33   C16  C15  C19  C17     0.00   0.0  0
 7PW  CONST_34   C16  C24  C18  C17     0.00   0.0  0
 7PW  CONST_35   C23  C24  C18  C17   180.00   0.0  0
 7PW  CONST_36   C15  C16  C24  C18     0.00   0.0  0
 7PW  CONST_37   N22  C23  C24  C18   180.00   0.0  0
 7PW  CONST_38   O35  C23  C24  C18     0.00   0.0  0
 7PW  CONST_39   C15  C19  C17  C18     0.00   0.0  0
 7PW  CONST_40   C23  C24  C16  C15   180.00   0.0  0
 7PW  CONST_41   N22  C23  C24  C16     0.00   0.0  0
 7PW  CONST_42   O35  C23  C24  C16   180.00   0.0  0
 7PW  CONST_43   N12  N22  C23  C24   180.00   0.0  0
 7PW  CONST_44   C8   O35  C23  C24   180.00   0.0  0
 7PW  CONST_45   C8   N12  N22  C23     0.00   0.0  0
 7PW  CONST_46   N12  C8   O35  C23     0.00   0.0  0
 7PW  CONST_47   C7   C8   O35  C23   180.00   0.0  0
 7PW  CONST_48   N22  N12  C8   O35     0.00   0.0  0
 7PW  CONST_49   C27  C7   C8   O35   180.00   0.0  0
 7PW  CONST_50   C29  C7   C8   O35     0.00   0.0  0
 7PW  CONST_51   N12  N22  C23  O35     0.00   0.0  0
 7PW  CONST_52   C7   C8   N12  N22   180.00   0.0  0
 7PW  CONST_53   C8   O35  C23  N22     0.00   0.0  0
 7PW  CONST_54   C27  C7   C8   N12     0.00   0.0  0
 7PW  CONST_55   C29  C7   C8   N12   180.00   0.0  0
 7PW  CONST_56   C28  C29  C7   C8    180.00   0.0  0
 7PW  CONST_57   C28  C1   C2   C27     0.00   0.0  0
 7PW  CONST_58   C28  C29  C7   C27     0.00   0.0  0
 7PW  CONST_59   C31  C20  C5   C4    180.00   0.0  0
 7PW  CONST_60   F37  C36  C38  C39   180.00   0.0  0
 7PW  CONST_61   C41  C42  C36  F37   180.00   0.0  0
 7PW  CONST_62   F6   C5   C4   C25   180.00   0.0  0
 7PW  CONST_63   F30  C14  C26  C25   180.00   0.0  0
 7PW  CONST_64   C31  C20  C14  C26   180.00   0.0  0
 7PW  CONST_65   F6   C5   C20  C14   180.00   0.0  0
 7PW  CONST_66   C5   C20  C14  F30   180.00   0.0  0
 7PW  CONST_67   N21  C11  N33  C32   180.00   0.0  0
 7PW  CONST_68   C10  C9   N33  C32   180.00   0.0  0
 7PW  CONST_69   C16  C15  C19  C3    180.00   0.0  0
 7PW  CONST_70   C18  C17  C19  C3    180.00   0.0  0
 7PW  CONST_71   H20  C27  C2   C1    180.00   0.0  0
 7PW  CONST_72   H22  C29  C28  C1    180.00   0.0  0
 7PW  CONST_73   H21  C28  C1   C2    180.00   0.0  0
 7PW  CONST_74   H8   C26  C25  C4    180.00   0.0  0
 7PW  CONST_75   H7   C41  C40  C39   180.00   0.0  0
 7PW  CONST_76   H6   C42  C36  C38   180.00   0.0  0
 7PW  CONST_77   H4   C39  C38  C36   180.00   0.0  0
 7PW  CONST_78   H7   C41  C42  C36   180.00   0.0  0
 7PW  CONST_79   H5   C38  C36  C42   180.00   0.0  0
 7PW  CONST_80   H4   C39  C40  C41   180.00   0.0  0
 7PW  CONST_81   H5   C38  C39  C40   180.00   0.0  0
 7PW  CONST_82   H6   C42  C41  C40   180.00   0.0  0
 7PW  CONST_83   H3   C4   C25  C40     0.00   0.0  0
 7PW  CONST_84   H8   C26  C25  C40     0.00   0.0  0
 7PW  CONST_85   H4   C39  C40  C25     0.00   0.0  0
 7PW  CONST_86   H7   C41  C40  C25     0.00   0.0  0
 7PW  CONST_87   H3   C4   C25  C26   180.00   0.0  0
 7PW  CONST_88   H3   C4   C5   C20   180.00   0.0  0
 7PW  CONST_89   H8   C26  C14  C20   180.00   0.0  0
 7PW  CONST_90   H13  C10  C9   N33   180.00   0.0  0
 7PW  CONST_91   H14  C11  N33  C9    180.00   0.0  0
 7PW  CONST_92   H14  C11  N21  C10   180.00   0.0  0
 7PW  CONST_93   H12  C9   C10  N21   180.00   0.0  0
 7PW  CONST_94   H12  C9   N33  C11   180.00   0.0  0
 7PW  CONST_95   H13  C10  N21  C11   180.00   0.0  0
 7PW  CONST_96   H19  C16  C15  C19   180.00   0.0  0
 7PW  CONST_97   H17  C18  C17  C19   180.00   0.0  0
 7PW  CONST_98   H18  C15  C19  C17   180.00   0.0  0
 7PW  CONST_99   H19  C16  C24  C18   180.00   0.0  0
 7PW  CONST_100  H16  C17  C19  C15   180.00   0.0  0
 7PW  CONST_101  H17  C18  C24  C16   180.00   0.0  0
 7PW  CONST_102  H18  C15  C16  C24   180.00   0.0  0
 7PW  CONST_103  H16  C17  C18  C24   180.00   0.0  0
 7PW  CONST_104  H19  C16  C24  C23     0.00   0.0  0
 7PW  CONST_105  H17  C18  C24  C23     0.00   0.0  0
 7PW  CONST_106  H20  C27  C7   C8      0.00   0.0  0
 7PW  CONST_107  H22  C29  C7   C8      0.00   0.0  0
 7PW  CONST_108  H2   C2   C27  C7    180.00   0.0  0
 7PW  CONST_109  H21  C28  C29  C7    180.00   0.0  0
 7PW  CONST_110  H1   C1   C2   C27   180.00   0.0  0
 7PW  CONST_111  H22  C29  C7   C27   180.00   0.0  0
 7PW  CONST_112  H2   C2   C1   C28   180.00   0.0  0
 7PW  CONST_113  H20  C27  C7   C29   180.00   0.0  0
 7PW  CONST_114  H1   C1   C28  C29   180.00   0.0  0
 7PW  CONST_115  C19  C3   N34  C31   180.00   0.0  0
 7PW  CONST_116  H15  N34  C3   C19     0.00   0.0  0
 7PW  CONST_117  O13  C3   N34  C31     0.00   0.0  0
 7PW  CONST_118  H15  N34  C3   O13   180.00   0.0  0
 7PW  Var_01     C11  N33  C32  C31  -101.56  30.0  2
 7PW  Var_02     C9   N33  C32  C31    72.09  30.0  2
 7PW  Var_03     C15  C19  C3   N34   -32.84  30.0  2
 7PW  Var_04     C17  C19  C3   N34   149.95  30.0  2
 7PW  Var_05     C15  C19  C3   O13   147.11  30.0  2
 7PW  Var_06     C17  C19  C3   O13   -30.11  30.0  2
 7PW  Var_07     H10  C32  N33  C9    -48.22  30.0  2
 7PW  Var_08     H11  C32  N33  C9   -165.26  30.0  2
 7PW  Var_09     H10  C32  N33  C11   138.14  30.0  2
 7PW  Var_10     H11  C32  N33  C11    21.10  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
 7PW  chir_01  C31  N34  C20  C32  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
 7PW  plan-1  C32  0.020
 7PW  plan-1  N33  0.020
 7PW  plan-1  C9   0.020
 7PW  plan-1  C10  0.020
 7PW  plan-1  N21  0.020
 7PW  plan-1  C11  0.020
 7PW  plan-1  H12  0.020
 7PW  plan-1  H13  0.020
 7PW  plan-1  H14  0.020
 7PW  plan-2  C24  0.020
 7PW  plan-2  C23  0.020
 7PW  plan-2  O35  0.020
 7PW  plan-2  N22  0.020
 7PW  plan-2  N12  0.020
 7PW  plan-2  C8   0.020
 7PW  plan-2  C7   0.020
 7PW  plan-3  C39  0.020
 7PW  plan-3  C38  0.020
 7PW  plan-3  C36  0.020
 7PW  plan-3  F37  0.020
 7PW  plan-3  C42  0.020
 7PW  plan-3  C41  0.020
 7PW  plan-3  C40  0.020
 7PW  plan-3  C25  0.020
 7PW  plan-3  H5   0.020
 7PW  plan-3  H6   0.020
 7PW  plan-3  H7   0.020
 7PW  plan-3  H4   0.020
 7PW  plan-4  C4   0.020
 7PW  plan-4  C40  0.020
 7PW  plan-4  C25  0.020
 7PW  plan-4  C26  0.020
 7PW  plan-4  C14  0.020
 7PW  plan-4  F30  0.020
 7PW  plan-4  C5   0.020
 7PW  plan-4  F6   0.020
 7PW  plan-4  C20  0.020
 7PW  plan-4  C31  0.020
 7PW  plan-4  H3   0.020
 7PW  plan-4  H8   0.020
 7PW  plan-5  C19  0.020
 7PW  plan-5  C17  0.020
 7PW  plan-5  C18  0.020
 7PW  plan-5  C15  0.020
 7PW  plan-5  C16  0.020
 7PW  plan-5  C24  0.020
 7PW  plan-5  C23  0.020
 7PW  plan-5  H16  0.020
 7PW  plan-5  H17  0.020
 7PW  plan-5  H18  0.020
 7PW  plan-5  H19  0.020
 7PW  plan-5  C3   0.020
 7PW  plan-6  C1   0.020
 7PW  plan-6  C2   0.020
 7PW  plan-6  C8   0.020
 7PW  plan-6  C7   0.020
 7PW  plan-6  C27  0.020
 7PW  plan-6  C28  0.020
 7PW  plan-6  C29  0.020
 7PW  plan-6  H1   0.020
 7PW  plan-6  H2   0.020
 7PW  plan-6  H20  0.020
 7PW  plan-6  H21  0.020
 7PW  plan-6  H22  0.020
 7PW  plan-7  C31  0.020
 7PW  plan-7  N34  0.020
 7PW  plan-7  O13  0.020
 7PW  plan-7  C19  0.020
 7PW  plan-7  H15  0.020
 7PW  plan-7  C3   0.020

