# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:20:44 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)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
 3PZ  3PZ  (3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile  ligand  67  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3PZ
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
 3PZ  C1    C  CR6   0   0.399   1.3079   1.0623  -0.8430
 3PZ  N1    N  N     0  -0.574  -0.9074  -0.9567  -0.8703
 3PZ  O1    O  OS    0  -0.643  -1.7556  -1.9034   1.2774
 3PZ  S1    S  S     0   1.402  -0.6440  -2.0312   0.3508
 3PZ  C2    C  CR6   0   0.073   1.2879  -0.0838  -1.6803
 3PZ  N2    N  NT    0  -0.509   0.1558   1.6115  -0.3402
 3PZ  O2    O  OS    0  -0.656  -0.3520  -3.3177  -0.2625
 3PZ  C3    C  CR16  0  -0.300   2.4711  -0.5569  -2.2102
 3PZ  N3    N  N     0  -0.442  -2.8765   3.2137   2.5399
 3PZ  C4    C  CR6   0  -0.007   3.7005   0.0341  -1.9199
 3PZ  N4    N  NR5   0  -0.429  -1.7609   4.1605   0.8910
 3PZ  C5    C  CR16  0  -0.244   3.7335   1.1190  -1.0483
 3PZ  N5    N  NS    0  -0.270   5.8754  -0.9199  -2.9142
 3PZ  C6    C  CR16  0  -0.336   2.5624   1.6171  -0.5236
 3PZ  C7    C  CH2   0  -0.414   0.0398  -0.9011  -1.9653
 3PZ  C8    C  CH1   0  -0.069  -1.8141   0.1749  -0.7280
 3PZ  C9    C  CH2   0  -0.361  -1.0759   1.4596  -1.0870
 3PZ  C10   C  CH2   0  -0.395   0.2685   2.6835   0.6478
 3PZ  C11   C  CR5   0   0.248  -1.0248   3.0657   1.2752
 3PZ  C12   C  CR15  0  -0.241  -1.7400   2.5039   2.2990
 3PZ  C13   C  CR15  0   0.086  -2.8537   4.1994   1.6788
 3PZ  C15   C  CH2   0  -0.525  -3.0601  -0.0063  -1.6027
 3PZ  C16   C  CR16  0  -0.273  -5.2678  -3.4841  -0.3825
 3PZ  C17   C  CR16  0  -0.241  -5.5385  -2.2468   0.1882
 3PZ  C18   C  CR16  0  -0.300  -4.8365  -1.1234  -0.2235
 3PZ  C19   C  CR6   0   0.159  -3.8562  -1.2142  -1.2084
 3PZ  C20   C  CR16  0  -0.298  -3.5955  -2.4580  -1.7754
 3PZ  C21   C  CR16  0  -0.238  -4.2951  -3.5857  -1.3676
 3PZ  C22   C  CR6   0   0.408   3.1455  -0.4374   2.2571
 3PZ  C23   C  CR16  0  -0.342   1.8934  -0.0064   2.7094
 3PZ  C24   C  CR16  0  -0.224   0.7415  -0.5288   2.1626
 3PZ  C25   C  CR6   0  -0.213   0.8238  -1.4966   1.1665
 3PZ  C26   C  CR16  0  -0.215   2.0607  -1.9547   0.7410
 3PZ  C27   C  CR16  0  -0.360   3.2221  -1.4326   1.2838
 3PZ  C28   C  CH3   0  -0.440   5.5030  -0.2197   2.3716
 3PZ  C29   C  CSP   0   0.036   4.8999  -0.4924  -2.4695
 3PZ  H3    H  HCR6  0   0.274   2.4441  -1.4369  -2.8420
 3PZ  H5    H  HCR6  0   0.274   4.6751   1.5852  -0.7893
 3PZ  H6    H  HCR6  0   0.286   2.6377   2.4695   0.1335
 3PZ  H7    H  HCH2  0   0.294   0.3393  -1.9133  -2.2345
 3PZ  H7A   H  HCH2  0   0.296  -0.4913  -0.5246  -2.8422
 3PZ  H8    H  HCH1  0   0.279  -2.1258   0.2476   0.3147
 3PZ  H9    H  HCH2  0   0.289  -1.7447   2.2943  -0.8859
 3PZ  H9A   H  HCH2  0   0.273  -0.8755   1.5133  -2.1611
 3PZ  H10   H  HCH2  0   0.282   0.9397   2.3467   1.4401
 3PZ  H10A  H  HCH2  0   0.264   0.7362   3.5728   0.2080
 3PZ  H12   H  HCR5  0   0.258  -1.4834   1.6287   2.8768
 3PZ  H13   H  HCR5  0   0.282  -3.5980   4.9753   1.5803
 3PZ  H14   H  HCH3  0   0.259  -1.3088   4.6387  -1.1023
 3PZ  H14A  H  HCH3  0   0.276  -2.2117   5.8597  -0.2044
 3PZ  H14B  H  HCH3  0   0.267  -0.4886   5.6330   0.1116
 3PZ  H15   H  HCH2  0   0.259  -3.6726   0.8947  -1.5137
 3PZ  H15A  H  HCH2  0   0.254  -2.7573  -0.0728  -2.6518
 3PZ  H16   H  HCR6  0   0.250  -5.8171  -4.3618  -0.0659
 3PZ  H17   H  HCR6  0   0.250  -6.2990  -2.1576   0.9534
 3PZ  H18   H  HCR6  0   0.239  -5.0532  -0.1615   0.2280
 3PZ  H20   H  HCR6  0   0.241  -2.8452  -2.5459  -2.5517
 3PZ  H21   H  HCR6  0   0.248  -4.0819  -4.5452  -1.8219
 3PZ  H23   H  HCR6  0   0.276   1.8363   0.7477   3.4839
 3PZ  H24   H  HCR6  0   0.278  -0.2201  -0.1829   2.5150
 3PZ  H26   H  HCR6  0   0.284   2.1380  -2.7206  -0.0182
 3PZ  H27   H  HCR6  0   0.287   4.1712  -1.8010   0.9219
 3PZ  H28   H  HCH3  0   0.228   5.6325  -0.0379   1.3020
 3PZ  H28A  H  HCH3  0   0.266   6.2066   0.3999   2.9206
 3PZ  H28B  H  HCH3  0   0.236   5.7168  -1.2699   2.5820
 3PZ  C14   C  CH3   0  -0.539  -1.4175   5.1218  -0.1330
 3PZ  O3    O  O2    0  -0.461   4.2096   0.1530   2.8128

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
 3PZ  N2   C1    single    1.372  0.020  1.372
 3PZ  C1   C2    aromatic  1.419  0.020  1.419
 3PZ  C1   C6    aromatic  1.408  0.020  1.408
 3PZ  C8   N1    single    1.457  0.020  1.457
 3PZ  C7   N1    single    1.449  0.020  1.449
 3PZ  N1   S1    single    1.648  0.020  1.648
 3PZ  S1   O1    double    1.453  0.020  1.453
 3PZ  O2   S1    double    1.455  0.020  1.455
 3PZ  S1   C25   single    1.762  0.020  1.762
 3PZ  C7   C2    single    1.519  0.020  1.519
 3PZ  C2   C3    aromatic  1.380  0.020  1.380
 3PZ  C9   N2    single    1.448  0.020  1.448
 3PZ  N2   C10   single    1.462  0.020  1.462
 3PZ  C3   C4    aromatic  1.395  0.020  1.395
 3PZ  C3   H3    single    0.930  0.020  1.080
 3PZ  N3   C13   aromatic  1.309  0.020  1.309
 3PZ  N3   C12   aromatic  1.361  0.020  1.361
 3PZ  C22  O3    single    1.338  0.020  1.338
 3PZ  C28  O3    single    1.416  0.020  1.416
 3PZ  C5   C4    aromatic  1.392  0.020  1.392
 3PZ  C4   C29   single    1.420  0.020  1.420
 3PZ  C13  N4    aromatic  1.348  0.020  1.348
 3PZ  N4   C11   aromatic  1.374  0.020  1.374
 3PZ  N4   C14   single    1.446  0.020  1.446
 3PZ  C6   C5    aromatic  1.377  0.020  1.377
 3PZ  C5   H5    single    0.930  0.020  1.080
 3PZ  C29  N5    triple    1.154  0.020  1.154
 3PZ  C6   H6    single    0.930  0.020  1.080
 3PZ  C7   H7    single    0.970  0.020  1.090
 3PZ  C7   H7A   single    0.970  0.020  1.090
 3PZ  C15  C8    single    1.533  0.020  1.533
 3PZ  C9   C8    single    1.525  0.020  1.525
 3PZ  C8   H8    single    0.970  0.020  1.090
 3PZ  C9   H9    single    0.970  0.020  1.090
 3PZ  C9   H9A   single    0.970  0.020  1.090
 3PZ  C11  C10   single    1.487  0.020  1.487
 3PZ  C10  H10   single    0.970  0.020  1.090
 3PZ  C10  H10A  single    0.970  0.020  1.090
 3PZ  C12  C11   aromatic  1.369  0.020  1.369
 3PZ  C12  H12   single    0.930  0.020  1.080
 3PZ  C13  H13   single    0.930  0.020  1.080
 3PZ  C14  H14   single    0.970  0.020  1.090
 3PZ  C14  H14A  single    0.970  0.020  1.090
 3PZ  C14  H14B  single    0.970  0.020  1.090
 3PZ  C19  C15   single    1.499  0.020  1.499
 3PZ  C15  H15   single    0.970  0.020  1.090
 3PZ  C15  H15A  single    0.970  0.020  1.090
 3PZ  C21  C16   aromatic  1.388  0.020  1.388
 3PZ  C16  C17   aromatic  1.389  0.020  1.389
 3PZ  C16  H16   single    0.930  0.020  1.080
 3PZ  C17  C18   aromatic  1.387  0.020  1.387
 3PZ  C17  H17   single    0.930  0.020  1.080
 3PZ  C19  C18   aromatic  1.393  0.020  1.393
 3PZ  C18  H18   single    0.930  0.020  1.080
 3PZ  C20  C19   aromatic  1.392  0.020  1.392
 3PZ  C21  C20   aromatic  1.388  0.020  1.388
 3PZ  C20  H20   single    0.930  0.020  1.080
 3PZ  C21  H21   single    0.930  0.020  1.080
 3PZ  C27  C22   aromatic  1.394  0.020  1.394
 3PZ  C23  C22   aromatic  1.399  0.020  1.399
 3PZ  C24  C23   aromatic  1.378  0.020  1.378
 3PZ  C23  H23   single    0.930  0.020  1.080
 3PZ  C25  C24   aromatic  1.391  0.020  1.391
 3PZ  C24  H24   single    0.930  0.020  1.080
 3PZ  C25  C26   aromatic  1.386  0.020  1.386
 3PZ  C26  C27   aromatic  1.384  0.020  1.384
 3PZ  C26  H26   single    0.930  0.020  1.080
 3PZ  C27  H27   single    0.930  0.020  1.080
 3PZ  C28  H28   single    0.970  0.020  1.090
 3PZ  C28  H28A  single    0.970  0.020  1.090
 3PZ  C28  H28B  single    0.970  0.020  1.090

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
 3PZ  C6    C1   N2    120.48  3.000
 3PZ  C6    C1   C2    117.67  3.000
 3PZ  N2    C1   C2    121.84  3.000
 3PZ  C8    N1   C7    116.80  3.000
 3PZ  C7    N1   S1    118.73  3.000
 3PZ  C8    N1   S1    122.24  3.000
 3PZ  C25   S1   O2    107.23  3.000
 3PZ  C25   S1   O1    108.38  3.000
 3PZ  O2    S1   O1    120.02  3.000
 3PZ  C25   S1   N1    106.16  3.000
 3PZ  O2    S1   N1    107.23  3.000
 3PZ  O1    S1   N1    107.04  3.000
 3PZ  C7    C2   C3    116.62  3.000
 3PZ  C3    C2   C1    119.42  3.000
 3PZ  C7    C2   C1    123.83  3.000
 3PZ  C10   N2   C9    119.39  3.000
 3PZ  C10   N2   C1    118.45  3.000
 3PZ  C9    N2   C1    118.90  3.000
 3PZ  H3    C3   C4    119.18  3.000
 3PZ  H3    C3   C2    118.74  3.000
 3PZ  C4    C3   C2    122.04  3.000
 3PZ  C13   N3   C12   105.16  3.000
 3PZ  C29   C4   C5    120.74  3.000
 3PZ  C29   C4   C3    120.44  3.000
 3PZ  C5    C4   C3    118.78  3.000
 3PZ  C14   N4   C13   125.97  3.000
 3PZ  C14   N4   C11   126.91  3.000
 3PZ  C13   N4   C11   107.10  3.000
 3PZ  H5    C5   C6    119.54  3.000
 3PZ  H5    C5   C4    120.42  3.000
 3PZ  C6    C5   C4    120.03  3.000
 3PZ  H6    C6   C5    117.30  3.000
 3PZ  H6    C6   C1    120.77  3.000
 3PZ  C5    C6   C1    121.93  3.000
 3PZ  H7A   C7   H7    104.81  3.000
 3PZ  H7A   C7   C2    111.39  3.000
 3PZ  H7    C7   C2    108.69  3.000
 3PZ  H7A   C7   N1    107.59  3.000
 3PZ  H7    C7   N1    109.31  3.000
 3PZ  C2    C7   N1    114.59  3.000
 3PZ  H8    C8   C15   108.73  3.000
 3PZ  H8    C8   C9    107.90  3.000
 3PZ  C15   C8   C9    111.02  3.000
 3PZ  H8    C8   N1    108.85  3.000
 3PZ  C9    C8   N1    109.28  3.000
 3PZ  C15   C8   N1    110.99  3.000
 3PZ  H9A   C9   H9    104.86  3.000
 3PZ  H9A   C9   C8    111.18  3.000
 3PZ  H9    C9   C8    107.77  3.000
 3PZ  H9A   C9   N2    110.20  3.000
 3PZ  H9    C9   N2    110.30  3.000
 3PZ  C8    C9   N2    112.25  3.000
 3PZ  H10A  C10  H10   106.20  3.000
 3PZ  H10A  C10  C11   109.36  3.000
 3PZ  H10   C10  C11   107.93  3.000
 3PZ  H10A  C10  N2    110.88  3.000
 3PZ  H10   C10  N2    108.16  3.000
 3PZ  C11   C10  N2    113.98  3.000
 3PZ  C12   C11  C10   131.61  3.000
 3PZ  C12   C11  N4    104.84  3.000
 3PZ  C10   C11  N4    123.55  3.000
 3PZ  H12   C12  C11   127.48  3.000
 3PZ  H12   C12  N3    121.76  3.000
 3PZ  C11   C12  N3    110.76  3.000
 3PZ  H13   C13  N4    121.76  3.000
 3PZ  H13   C13  N3    126.09  3.000
 3PZ  N4    C13  N3    112.14  3.000
 3PZ  H15A  C15  H15   106.45  3.000
 3PZ  H15A  C15  C19   110.50  3.000
 3PZ  H15   C15  C19   110.19  3.000
 3PZ  H15A  C15  C8    109.23  3.000
 3PZ  H15   C15  C8    108.15  3.000
 3PZ  C19   C15  C8    112.13  3.000
 3PZ  H16   C16  C21   120.24  3.000
 3PZ  H16   C16  C17   120.20  3.000
 3PZ  C21   C16  C17   119.55  3.000
 3PZ  H17   C17  C18   119.91  3.000
 3PZ  H17   C17  C16   120.04  3.000
 3PZ  C18   C17  C16   120.05  3.000
 3PZ  H18   C18  C19   119.53  3.000
 3PZ  H18   C18  C17   119.58  3.000
 3PZ  C19   C18  C17   120.88  3.000
 3PZ  C20   C19  C18   118.58  3.000
 3PZ  C20   C19  C15   120.89  3.000
 3PZ  C18   C19  C15   120.48  3.000
 3PZ  H20   C20  C21   119.57  3.000
 3PZ  H20   C20  C19   119.63  3.000
 3PZ  C21   C20  C19   120.79  3.000
 3PZ  H21   C21  C20   119.83  3.000
 3PZ  H21   C21  C16   120.04  3.000
 3PZ  C20   C21  C16   120.14  3.000
 3PZ  C27   C22  C23   119.65  3.000
 3PZ  C23   C22  O3    116.21  3.000
 3PZ  C27   C22  O3    124.15  3.000
 3PZ  H23   C23  C24   120.26  3.000
 3PZ  H23   C23  C22   119.53  3.000
 3PZ  C24   C23  C22   120.20  3.000
 3PZ  H24   C24  C25   120.58  3.000
 3PZ  H24   C24  C23   119.53  3.000
 3PZ  C25   C24  C23   119.89  3.000
 3PZ  C26   C25  C24   120.17  3.000
 3PZ  C26   C25  S1    120.07  3.000
 3PZ  C24   C25  S1    119.54  3.000
 3PZ  H26   C26  C27   118.85  3.000
 3PZ  H26   C26  C25   120.90  3.000
 3PZ  C27   C26  C25   120.25  3.000
 3PZ  H27   C27  C26   118.49  3.000
 3PZ  H27   C27  C22   121.70  3.000
 3PZ  C26   C27  C22   119.79  3.000
 3PZ  H28B  C28  H28A  108.92  3.000
 3PZ  H28B  C28  H28   108.99  3.000
 3PZ  H28A  C28  H28   108.85  3.000
 3PZ  H28B  C28  O3    111.82  3.000
 3PZ  H28A  C28  O3    106.49  3.000
 3PZ  H28   C28  O3    111.68  3.000
 3PZ  N5    C29  C4    180.00  3.000
 3PZ  H14B  C14  H14A  108.65  3.000
 3PZ  H14B  C14  H14   108.87  3.000
 3PZ  H14A  C14  H14   108.42  3.000
 3PZ  H14B  C14  N4    110.85  3.000
 3PZ  H14A  C14  N4    108.94  3.000
 3PZ  H14   C14  N4    111.05  3.000
 3PZ  C28   O3   C22   118.74  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
 3PZ  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 3PZ  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 3PZ  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 3PZ  CONST_04  C11  N4   C13  N3     0.00   0.0  0
 3PZ  CONST_05  N4   C11  C12  N3     0.00   0.0  0
 3PZ  CONST_06  C12  N3   C13  N4     0.00   0.0  0
 3PZ  CONST_07  C13  N3   C12  C11    0.00   0.0  0
 3PZ  CONST_08  C13  N4   C11  C12    0.00   0.0  0
 3PZ  CONST_09  C19  C20  C21  C16    0.00   0.0  0
 3PZ  CONST_10  C19  C18  C17  C16    0.00   0.0  0
 3PZ  CONST_11  C20  C21  C16  C17    0.00   0.0  0
 3PZ  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 3PZ  CONST_13  C21  C16  C17  C18    0.00   0.0  0
 3PZ  CONST_14  C21  C20  C19  C18    0.00   0.0  0
 3PZ  CONST_15  C25  C26  C27  C22    0.00   0.0  0
 3PZ  CONST_16  C25  C24  C23  C22    0.00   0.0  0
 3PZ  CONST_17  C26  C27  C22  C23    0.00   0.0  0
 3PZ  CONST_18  C26  C25  C24  C23    0.00   0.0  0
 3PZ  CONST_19  C27  C22  C23  C24    0.00   0.0  0
 3PZ  CONST_20  C27  C26  C25  C24    0.00   0.0  0
 3PZ  CONST_21  C23  C24  C25  S1   180.00   0.0  0
 3PZ  CONST_22  C27  C26  C25  S1   180.00   0.0  0
 3PZ  CONST_23  C29  C4   C3   C2   180.00   0.0  0
 3PZ  CONST_24  C14  N4   C13  N3   180.00   0.0  0
 3PZ  CONST_25  C10  C11  C12  N3   180.00   0.0  0
 3PZ  CONST_26  C26  C27  C22  O3   180.00   0.0  0
 3PZ  CONST_27  C24  C23  C22  O3   180.00   0.0  0
 3PZ  CONST_28  C29  C4   C5   C6   180.00   0.0  0
 3PZ  CONST_29  C13  N4   C11  C10  180.00   0.0  0
 3PZ  CONST_30  C14  N4   C11  C12  180.00   0.0  0
 3PZ  CONST_31  C17  C18  C19  C15  180.00   0.0  0
 3PZ  CONST_32  C21  C20  C19  C15  180.00   0.0  0
 3PZ  CONST_33  H5   C5   C6   C1   180.00   0.0  0
 3PZ  CONST_34  H6   C6   C5   C4   180.00   0.0  0
 3PZ  CONST_35  H12  C12  C11  N4   180.00   0.0  0
 3PZ  CONST_36  H3   C3   C4   C5   180.00   0.0  0
 3PZ  CONST_37  H13  C13  N4   C11  180.00   0.0  0
 3PZ  CONST_38  H20  C20  C21  C16  180.00   0.0  0
 3PZ  CONST_39  H18  C18  C17  C16  180.00   0.0  0
 3PZ  CONST_40  H21  C21  C16  C17  180.00   0.0  0
 3PZ  CONST_41  H16  C16  C17  C18  180.00   0.0  0
 3PZ  CONST_42  H17  C17  C18  C19  180.00   0.0  0
 3PZ  CONST_43  H26  C26  C27  C22  180.00   0.0  0
 3PZ  CONST_44  H24  C24  C23  C22  180.00   0.0  0
 3PZ  CONST_45  H27  C27  C22  C23  180.00   0.0  0
 3PZ  CONST_46  H23  C23  C24  C25  180.00   0.0  0
 3PZ  Var_01    C24  C25  S1   N1    85.21  30.0  2
 3PZ  Var_02    N4   C11  C10  N2   -99.78  30.0  2
 3PZ  Var_03    C18  C19  C15  C8    87.83  30.0  2
 3PZ  Var_04    H14  C14  N4   C11   59.93  30.0  2
 3PZ  Var_05    H28  C28  O3   C22   59.26  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
 3PZ  chir_01  C8  N1  C15  C9  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
 3PZ  plan-1  N3   0.020
 3PZ  plan-1  N4   0.020
 3PZ  plan-1  C10  0.020
 3PZ  plan-1  C11  0.020
 3PZ  plan-1  C12  0.020
 3PZ  plan-1  C13  0.020
 3PZ  plan-1  H12  0.020
 3PZ  plan-1  H13  0.020
 3PZ  plan-1  C14  0.020
 3PZ  plan-2  C15  0.020
 3PZ  plan-2  C16  0.020
 3PZ  plan-2  C17  0.020
 3PZ  plan-2  C18  0.020
 3PZ  plan-2  C19  0.020
 3PZ  plan-2  C20  0.020
 3PZ  plan-2  C21  0.020
 3PZ  plan-2  H16  0.020
 3PZ  plan-2  H17  0.020
 3PZ  plan-2  H18  0.020
 3PZ  plan-2  H20  0.020
 3PZ  plan-2  H21  0.020
 3PZ  plan-3  C1   0.020
 3PZ  plan-3  C2   0.020
 3PZ  plan-3  N2   0.020
 3PZ  plan-3  C3   0.020
 3PZ  plan-3  C4   0.020
 3PZ  plan-3  C5   0.020
 3PZ  plan-3  N5   0.020
 3PZ  plan-3  C6   0.020
 3PZ  plan-3  C7   0.020
 3PZ  plan-3  C29  0.020
 3PZ  plan-3  H3   0.020
 3PZ  plan-3  H5   0.020
 3PZ  plan-3  H6   0.020
 3PZ  plan-4  S1   0.020
 3PZ  plan-4  C22  0.020
 3PZ  plan-4  C23  0.020
 3PZ  plan-4  C24  0.020
 3PZ  plan-4  C25  0.020
 3PZ  plan-4  C26  0.020
 3PZ  plan-4  C27  0.020
 3PZ  plan-4  H23  0.020
 3PZ  plan-4  H24  0.020
 3PZ  plan-4  H26  0.020
 3PZ  plan-4  H27  0.020
 3PZ  plan-4  O3   0.020

