# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:25:24 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COC4=C[C@H]5N(CCCO)C=CC=C5C=C4
#
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
 PZ1  PZ1  (6R)-6-({[(8aR)-1-(3-hydroxypropyl)-1,8a-dihydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)piperazin-2-one  ligand  84  43  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZ1
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
 PZ1  C1    C  CH3   0  -0.435  -11.2340   0.1727  -2.2322
 PZ1  O1    O  O2    0  -0.471  -10.0522   0.4071  -1.4930
 PZ1  C2    C  CR6   0   0.369  -10.1494   0.6353  -0.1671
 PZ1  C3    C  CR6   0  -0.080   -8.9374   0.8947   0.4917
 PZ1  C4    C  CH2   0  -0.136   -7.6624   0.8939  -0.3074
 PZ1  O2    O  O2    0  -0.490   -6.5831   1.2350   0.5169
 PZ1  C5    C  CR16  0  -0.383  -11.3475   0.6245   0.5384
 PZ1  C6    C  CR16  0  -0.253  -11.3448   0.8728   1.9072
 PZ1  C7    C  CR16  0  -0.270  -10.1579   1.1288   2.5692
 PZ1  C8    C  CR16  0  -0.296   -8.9622   1.1376   1.8564
 PZ1  C20   C  CH1   0  -0.089    4.3668   1.8966   0.5686
 PZ1  C21   C  CH2   0  -0.307    5.7749   2.0541   0.0181
 PZ1  N2    N  NH1   0  -0.603    6.0441   3.4595  -0.1600
 PZ1  C22   C  CH2   0  -0.411    5.2501   3.9669  -1.2522
 PZ1  C23   C  C     0   0.521    3.7753   3.7231  -1.0373
 PZ1  N3    N  NT    0  -0.583    3.4208   2.7131  -0.2002
 PZ1  C24   C  CH2   0  -0.187    3.9267   0.4370   0.5172
 PZ1  O6    O  O2    0  -0.479    4.8630  -0.3031   1.2657
 PZ1  C25   C  CR16  0  -0.245    1.1835   1.9418  -0.8027
 PZ1  C26   C  CR6   0   0.271    2.0354   2.5611   0.0965
 PZ1  C27   C  CR16  0  -0.252    1.5252   3.0216   1.3054
 PZ1  C28   C  CR16  0  -0.350    0.1872   2.8575   1.6107
 PZ1  C29   C  CR6   0   0.391   -0.6721   2.2389   0.7006
 PZ1  C30   C  CR16  0  -0.387   -0.1653   1.7808  -0.5139
 PZ1  O7    O  O2    0  -0.474   -1.9593   2.1302   1.0769
 PZ1  C31   C  CH2   0  -0.180   -2.9046   1.6207   0.1504
 PZ1  C32   C  CH2   0  -0.500   -4.2684   1.6709   0.8078
 PZ1  C33   C  CH2   0  -0.124   -5.3473   1.2080  -0.1530
 PZ1  C34   C  CH2   0  -0.141    4.7309  -2.4184  -3.5355
 PZ1  C9    C  C1    0  -0.373    5.8728  -2.2847   1.9601
 PZ1  C10   C  C1    0  -0.248    5.9303  -3.6279   2.0365
 PZ1  C11   C  C     0   0.016    4.9321  -4.4589   1.4381
 PZ1  C12   C  CH1   0  -0.101    3.7168  -3.8448   0.7807
 PZ1  C13   C  C1    0  -0.450    3.7579  -2.3494   0.7172
 PZ1  C14   C  C     0   0.406    4.7636  -1.6498   1.2691
 PZ1  C15   C  C1    0  -0.229    5.0162  -5.8141   1.3624
 PZ1  C16   C  C1    0  -0.420    4.1711  -6.5270   0.4632
 PZ1  C17   C  C1    0   0.025    3.6232  -5.8101  -0.5686
 PZ1  N1    N  NT    0  -0.413    3.5483  -4.4705  -0.5497
 PZ1  C18   C  CH2   0  -0.303    3.4919  -3.7165  -1.7841
 PZ1  C19   C  CH2   0  -0.457    4.8626  -3.3071  -2.3138
 PZ1  O3    O  OH1   0  -0.672    6.0204  -2.0794  -3.9958
 PZ1  H1C1  H  HCH3  0   0.228  -11.7446  -0.7378  -1.9082
 PZ1  H1C2  H  HCH3  0   0.229  -11.9314   1.0111  -2.1615
 PZ1  H1C3  H  HCH3  0   0.260  -10.9310   0.0541  -3.2695
 PZ1  H4C1  H  HCH2  0   0.218   -7.5078  -0.0979  -0.7589
 PZ1  H4C2  H  HCH2  0   0.218   -7.7454   1.6007  -1.1463
 PZ1  H5    H  HCR6  0   0.277  -12.2869   0.4241   0.0414
 PZ1  H6    H  HCR6  0   0.256  -12.2825   0.8636   2.4477
 PZ1  H7    H  HCR6  0   0.249  -10.1535   1.3194   3.6341
 PZ1  H8    H  HCR6  0   0.252   -8.0376   1.3389   2.3794
 PZ1  H20   H  HCH1  0   0.261    4.3559   2.2331   1.6117
 PZ1  H211  H  HCH2  0   0.264    6.4817   1.6349   0.7317
 PZ1  H212  H  HCH2  0   0.207    5.8678   1.4783  -0.9187
 PZ1  H2    H  HNH1  0   0.371    7.0252   3.6107  -0.3506
 PZ1  H221  H  HCH2  0   0.273    5.3900   5.0433  -1.3561
 PZ1  H222  H  HCH2  0   0.244    5.5049   3.5144  -2.2251
 PZ1  H241  H  HCH2  0   0.250    2.9210   0.3138   0.9324
 PZ1  H242  H  HCH2  0   0.218    3.9024   0.0936  -0.5262
 PZ1  H25   H  HCR6  0   0.263    1.5690   1.5729  -1.7445
 PZ1  H27   H  HCR6  0   0.265    2.1747   3.5175   2.0163
 PZ1  H28   H  HCR6  0   0.267   -0.2043   3.2199   2.5528
 PZ1  H30   H  HCR6  0   0.281   -0.7959   1.2933  -1.2447
 PZ1  H311  H  HCH2  0   0.227   -2.6532   0.5909  -0.1269
 PZ1  H312  H  HCH2  0   0.226   -2.8955   2.2226  -0.7660
 PZ1  H321  H  HCH2  0   0.243   -4.4833   2.6931   1.1293
 PZ1  H322  H  HCH2  0   0.244   -4.2711   1.0332   1.6956
 PZ1  H331  H  HCH2  0   0.203   -5.1263   0.1943  -0.5169
 PZ1  H332  H  HCH2  0   0.202   -5.3720   1.8642  -1.0347
 PZ1  H341  H  HCH2  0   0.194    4.1525  -2.9416  -4.3087
 PZ1  H342  H  HCH2  0   0.186    4.1539  -1.5224  -3.2661
 PZ1  H9    H  H     0   0.254    6.6457  -1.6595   2.3876
 PZ1  H10   H  H     0   0.249    6.7643  -4.1087   2.5353
 PZ1  H112  H  HCH1  0   0.234    2.8232  -4.1601   1.3482
 PZ1  H13   H  H     0   0.272    2.9003  -1.8538   0.2831
 PZ1  H15   H  H     0   0.250    5.8060  -6.3473   1.8809
 PZ1  H16   H  H     0   0.245    4.1769  -7.6059   0.4183
 PZ1  H17   H  H     0   0.281    3.2917  -6.2953  -1.4802
 PZ1  H181  H  HCH2  0   0.259    2.9813  -4.3404  -2.5218
 PZ1  H182  H  HCH2  0   0.239    2.8644  -2.8349  -1.6431
 PZ1  H191  H  HCH2  0   0.236    5.4087  -2.7738  -1.5317
 PZ1  H192  H  HCH2  0   0.231    5.4368  -4.2038  -2.5646
 PZ1  H3    H  HOH1  0   0.453    5.9241  -1.5177  -4.7700
 PZ1  O5    O  O     0  -0.488    2.9438   4.3977  -1.6223

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
 PZ1  C1   O1    single    1.414  0.020  1.414
 PZ1  C1   H1C1  single    0.970  0.020  1.090
 PZ1  C1   H1C2  single    0.970  0.020  1.090
 PZ1  C1   H1C3  single    0.970  0.020  1.090
 PZ1  O1   C2    single    1.349  0.020  1.349
 PZ1  C2   C3    aromatic  1.404  0.020  1.404
 PZ1  C2   C5    aromatic  1.390  0.020  1.390
 PZ1  C3   C4    single    1.505  0.020  1.505
 PZ1  C3   C8    aromatic  1.386  0.020  1.386
 PZ1  C4   O2    single    1.400  0.020  1.400
 PZ1  C4   H4C1  single    0.970  0.020  1.090
 PZ1  C4   H4C2  single    0.970  0.020  1.090
 PZ1  O2   C33   single    1.406  0.020  1.406
 PZ1  C5   C6    aromatic  1.391  0.020  1.391
 PZ1  C5   H5    single    0.930  0.020  1.080
 PZ1  C6   C7    aromatic  1.383  0.020  1.383
 PZ1  C6   H6    single    0.930  0.020  1.080
 PZ1  C7   C8    aromatic  1.392  0.020  1.392
 PZ1  C7   H7    single    0.930  0.020  1.080
 PZ1  C8   H8    single    0.930  0.020  1.080
 PZ1  C20  C21   single    1.520  0.020  1.520
 PZ1  C20  N3    single    1.467  0.020  1.467
 PZ1  C20  C24   single    1.525  0.020  1.525
 PZ1  C20  H20   single    0.970  0.020  1.090
 PZ1  C21  N2    single    1.442  0.020  1.442
 PZ1  C21  H211  single    0.970  0.020  1.090
 PZ1  C21  H212  single    0.970  0.020  1.090
 PZ1  N2   C22   single    1.442  0.020  1.442
 PZ1  N2   H2    single    0.890  0.020  1.040
 PZ1  C22  C23   single    1.510  0.020  1.510
 PZ1  C22  H221  single    0.970  0.020  1.090
 PZ1  C22  H222  single    0.970  0.020  1.090
 PZ1  C23  N3    single    1.359  0.020  1.359
 PZ1  C23  O5    double    1.220  0.020  1.220
 PZ1  N3   C26   single    1.425  0.020  1.425
 PZ1  C24  O6    single    1.409  0.020  1.409
 PZ1  C24  H241  single    0.970  0.020  1.090
 PZ1  C24  H242  single    0.970  0.020  1.090
 PZ1  O6   C14   single    1.350  0.020  1.350
 PZ1  C25  C26   aromatic  1.385  0.020  1.385
 PZ1  C25  C30   aromatic  1.389  0.020  1.389
 PZ1  C25  H25   single    0.930  0.020  1.080
 PZ1  C26  C27   aromatic  1.391  0.020  1.391
 PZ1  C27  C28   aromatic  1.382  0.020  1.382
 PZ1  C27  H27   single    0.930  0.020  1.080
 PZ1  C28  C29   aromatic  1.396  0.020  1.396
 PZ1  C28  H28   single    0.930  0.020  1.080
 PZ1  C29  C30   aromatic  1.393  0.020  1.393
 PZ1  C29  O7    single    1.345  0.020  1.345
 PZ1  C30  H30   single    0.930  0.020  1.080
 PZ1  O7   C31   single    1.418  0.020  1.418
 PZ1  C31  C32   single    1.515  0.020  1.515
 PZ1  C31  H311  single    0.970  0.020  1.090
 PZ1  C31  H312  single    0.970  0.020  1.090
 PZ1  C32  C33   single    1.517  0.020  1.517
 PZ1  C32  H321  single    0.970  0.020  1.090
 PZ1  C32  H322  single    0.970  0.020  1.090
 PZ1  C33  H331  single    0.970  0.020  1.090
 PZ1  C33  H332  single    0.970  0.020  1.090
 PZ1  C34  C19   single    1.516  0.020  1.516
 PZ1  C34  O3    single    1.411  0.020  1.411
 PZ1  C34  H341  single    0.970  0.020  1.090
 PZ1  C34  H342  single    0.970  0.020  1.090
 PZ1  C9   C10   double    1.347  0.020  1.347
 PZ1  C9   C14   single    1.453  0.020  1.453
 PZ1  C9   H9    single    0.930  0.020  1.080
 PZ1  C10  C11   single    1.430  0.020  1.430
 PZ1  C10  H10   single    0.930  0.020  1.080
 PZ1  C11  C12   single    1.512  0.020  1.512
 PZ1  C11  C15   double    1.360  0.020  1.360
 PZ1  C12  C13   single    1.497  0.020  1.497
 PZ1  C12  N1    single    1.480  0.020  1.480
 PZ1  C12  H112  single    0.970  0.020  1.090
 PZ1  C13  C14   double    1.344  0.020  1.344
 PZ1  C13  H13   single    0.930  0.020  1.080
 PZ1  C15  C16   single    1.425  0.020  1.425
 PZ1  C15  H15   single    0.930  0.020  1.080
 PZ1  C16  C17   double    1.371  0.020  1.371
 PZ1  C16  H16   single    0.930  0.020  1.080
 PZ1  C17  N1    single    1.342  0.020  1.342
 PZ1  C17  H17   single    0.930  0.020  1.080
 PZ1  N1   C18   single    1.448  0.020  1.448
 PZ1  C18  C19   single    1.525  0.020  1.525
 PZ1  C18  H181  single    0.970  0.020  1.090
 PZ1  C18  H182  single    0.970  0.020  1.090
 PZ1  C19  H191  single    0.970  0.020  1.090
 PZ1  C19  H192  single    0.970  0.020  1.090
 PZ1  O3   H3    single    0.850  0.020  0.980

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
 PZ1  H1C3  C1   H1C2  108.86  3.000
 PZ1  H1C3  C1   H1C1  108.79  3.000
 PZ1  H1C2  C1   H1C1  108.77  3.000
 PZ1  H1C3  C1   O1    106.50  3.000
 PZ1  H1C2  C1   O1    111.87  3.000
 PZ1  H1C1  C1   O1    111.95  3.000
 PZ1  C2    O1   C1    118.80  3.000
 PZ1  C5    C2   C3    120.48  3.000
 PZ1  C5    C2   O1    124.02  3.000
 PZ1  C3    C2   O1    115.49  3.000
 PZ1  C8    C3   C4    122.55  3.000
 PZ1  C8    C3   C2    118.62  3.000
 PZ1  C4    C3   C2    118.83  3.000
 PZ1  H4C2  C4   H4C1  106.07  3.000
 PZ1  H4C2  C4   O2    110.52  3.000
 PZ1  H4C1  C4   O2    110.66  3.000
 PZ1  H4C2  C4   C3    109.92  3.000
 PZ1  H4C1  C4   C3    109.71  3.000
 PZ1  O2    C4   C3    109.90  3.000
 PZ1  C33   O2   C4    113.10  3.000
 PZ1  H5    C5   C6    119.14  3.000
 PZ1  H5    C5   C2    121.11  3.000
 PZ1  C6    C5   C2    119.75  3.000
 PZ1  H6    C6   C7    120.40  3.000
 PZ1  H6    C6   C5    119.22  3.000
 PZ1  C7    C6   C5    120.38  3.000
 PZ1  H7    C7   C8    119.96  3.000
 PZ1  H7    C7   C6    120.48  3.000
 PZ1  C8    C7   C6    119.56  3.000
 PZ1  H8    C8   C7    119.22  3.000
 PZ1  H8    C8   C3    119.57  3.000
 PZ1  C7    C8   C3    121.21  3.000
 PZ1  H20   C20  C24   108.85  3.000
 PZ1  H20   C20  N3    108.75  3.000
 PZ1  C24   C20  N3    109.20  3.000
 PZ1  H20   C20  C21   108.78  3.000
 PZ1  C24   C20  C21   110.74  3.000
 PZ1  N3    C20  C21   110.47  3.000
 PZ1  H212  C21  H211  107.52  3.000
 PZ1  H212  C21  N2    112.83  3.000
 PZ1  H211  C21  N2    109.58  3.000
 PZ1  H212  C21  C20   109.36  3.000
 PZ1  H211  C21  C20   108.92  3.000
 PZ1  N2    C21  C20   108.58  3.000
 PZ1  H2    N2   C22   109.81  3.000
 PZ1  H2    N2   C21   110.51  3.000
 PZ1  C22   N2   C21   109.49  3.000
 PZ1  H222  C22  H221  106.94  3.000
 PZ1  H222  C22  C23   106.55  3.000
 PZ1  H221  C22  C23   107.35  3.000
 PZ1  H222  C22  N2    113.36  3.000
 PZ1  H221  C22  N2    110.41  3.000
 PZ1  C23   C22  N2    111.90  3.000
 PZ1  O5    C23  N3    121.90  3.000
 PZ1  O5    C23  C22   120.53  3.000
 PZ1  N3    C23  C22   117.54  3.000
 PZ1  C26   N3   C23   117.46  3.000
 PZ1  C26   N3   C20   117.28  3.000
 PZ1  C23   N3   C20   124.63  3.000
 PZ1  H242  C24  H241  107.74  3.000
 PZ1  H242  C24  O6    110.80  3.000
 PZ1  H241  C24  O6    110.48  3.000
 PZ1  H242  C24  C20   109.72  3.000
 PZ1  H241  C24  C20   111.09  3.000
 PZ1  O6    C24  C20   107.04  3.000
 PZ1  C14   O6   C24   118.45  3.000
 PZ1  H25   C25  C30   119.16  3.000
 PZ1  H25   C25  C26   119.88  3.000
 PZ1  C30   C25  C26   120.95  3.000
 PZ1  C27   C26  C25   119.13  3.000
 PZ1  C27   C26  N3    120.16  3.000
 PZ1  C25   C26  N3    120.71  3.000
 PZ1  H27   C27  C28   119.33  3.000
 PZ1  H27   C27  C26   120.15  3.000
 PZ1  C28   C27  C26   120.52  3.000
 PZ1  H28   C28  C29   119.54  3.000
 PZ1  H28   C28  C27   120.17  3.000
 PZ1  C29   C28  C27   120.29  3.000
 PZ1  O7    C29  C30   124.42  3.000
 PZ1  O7    C29  C28   116.25  3.000
 PZ1  C30   C29  C28   119.34  3.000
 PZ1  H30   C30  C29   121.67  3.000
 PZ1  H30   C30  C25   118.57  3.000
 PZ1  C29   C30  C25   119.76  3.000
 PZ1  C31   O7   C29   118.95  3.000
 PZ1  H312  C31  H311  107.60  3.000
 PZ1  H312  C31  C32   110.61  3.000
 PZ1  H311  C31  C32   110.34  3.000
 PZ1  H312  C31  O7    110.08  3.000
 PZ1  H311  C31  O7    110.49  3.000
 PZ1  C32   C31  O7    107.74  3.000
 PZ1  H322  C32  H321  107.84  3.000
 PZ1  H322  C32  C33   109.55  3.000
 PZ1  H321  C32  C33   109.38  3.000
 PZ1  H322  C32  C31   109.59  3.000
 PZ1  H321  C32  C31   109.62  3.000
 PZ1  C33   C32  C31   110.81  3.000
 PZ1  H332  C33  H331  106.82  3.000
 PZ1  H332  C33  C32   109.99  3.000
 PZ1  H331  C33  C32   110.36  3.000
 PZ1  H332  C33  O2    110.55  3.000
 PZ1  H331  C33  O2    110.61  3.000
 PZ1  C32   C33  O2    108.51  3.000
 PZ1  H342  C34  H341  106.52  3.000
 PZ1  H342  C34  O3    111.34  3.000
 PZ1  H341  C34  O3    111.48  3.000
 PZ1  H342  C34  C19   109.01  3.000
 PZ1  H341  C34  C19   109.50  3.000
 PZ1  O3    C34  C19   108.93  3.000
 PZ1  H9    C9   C14   118.74  3.000
 PZ1  H9    C9   C10   121.55  3.000
 PZ1  C14   C9   C10   119.70  3.000
 PZ1  H10   C10  C11   118.14  3.000
 PZ1  H10   C10  C9    120.09  3.000
 PZ1  C11   C10  C9    121.74  3.000
 PZ1  C15   C11  C12   115.48  3.000
 PZ1  C15   C11  C10   124.00  3.000
 PZ1  C12   C11  C10   120.46  3.000
 PZ1  H112  C12  N1    104.42  3.000
 PZ1  H112  C12  C13   109.21  3.000
 PZ1  N1    C12  C13   112.79  3.000
 PZ1  H112  C12  C11   108.11  3.000
 PZ1  N1    C12  C11   108.10  3.000
 PZ1  C13   C12  C11   113.70  3.000
 PZ1  H13   C13  C14   121.32  3.000
 PZ1  H13   C13  C12   116.94  3.000
 PZ1  C14   C13  C12   121.54  3.000
 PZ1  C13   C14  C9    122.63  3.000
 PZ1  C13   C14  O6    124.98  3.000
 PZ1  C9    C14  O6    112.38  3.000
 PZ1  H15   C15  C16   119.17  3.000
 PZ1  H15   C15  C11   120.55  3.000
 PZ1  C16   C15  C11   119.80  3.000
 PZ1  H16   C16  C17   119.57  3.000
 PZ1  H16   C16  C15   121.52  3.000
 PZ1  C17   C16  C15   116.76  3.000
 PZ1  H17   C17  N1    116.19  3.000
 PZ1  H17   C17  C16   121.39  3.000
 PZ1  N1    C17  C16   122.27  3.000
 PZ1  C18   N1   C17   120.68  3.000
 PZ1  C18   N1   C12   123.42  3.000
 PZ1  C17   N1   C12   115.37  3.000
 PZ1  H182  C18  H181  106.25  3.000
 PZ1  H182  C18  C19   110.16  3.000
 PZ1  H181  C18  C19   109.79  3.000
 PZ1  H182  C18  N1    109.45  3.000
 PZ1  H181  C18  N1    107.25  3.000
 PZ1  C19   C18  N1    113.63  3.000
 PZ1  H192  C19  H191  107.57  3.000
 PZ1  H192  C19  C18   109.35  3.000
 PZ1  H191  C19  C18   109.36  3.000
 PZ1  H192  C19  C34   109.95  3.000
 PZ1  H191  C19  C34   109.51  3.000
 PZ1  C18   C19  C34   111.04  3.000
 PZ1  H3    O3   C34   108.16  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
 PZ1  CONST_01  C7    C8   C3   C2      0.00   0.0  0
 PZ1  CONST_02  C7    C6   C5   C2      0.00   0.0  0
 PZ1  CONST_03  C6    C5   C2   C3      0.00   0.0  0
 PZ1  CONST_04  C6    C7   C8   C3      0.00   0.0  0
 PZ1  CONST_05  C8    C3   C2   C5      0.00   0.0  0
 PZ1  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 PZ1  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 PZ1  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 PZ1  CONST_09  C29   C30  C25  C26     0.00   0.0  0
 PZ1  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 PZ1  CONST_11  C30   C25  C26  C27     0.00   0.0  0
 PZ1  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 PZ1  CONST_13  C30   C25  C26  N3    180.00   0.0  0
 PZ1  CONST_14  C28   C27  C26  N3    180.00   0.0  0
 PZ1  CONST_15  C22   C23  N3   C20     0.00   0.0  0
 PZ1  CONST_16  C26   N3   C23  C22   180.00   0.0  0
 PZ1  CONST_17  C8    C3   C2   O1    180.00   0.0  0
 PZ1  CONST_18  C6    C5   C2   O1    180.00   0.0  0
 PZ1  CONST_19  C5    C2   C3   C4    180.00   0.0  0
 PZ1  CONST_20  C7    C8   C3   C4    180.00   0.0  0
 PZ1  CONST_21  O7    C29  C30  C25   180.00   0.0  0
 PZ1  CONST_22  O7    C29  C28  C27   180.00   0.0  0
 PZ1  CONST_23  O5    C23  N3   C20   180.00   0.0  0
 PZ1  CONST_24  C26   N3   C23  O5      0.00   0.0  0
 PZ1  CONST_25  H8    C8   C3   C2    180.00   0.0  0
 PZ1  CONST_26  H6    C6   C5   C2    180.00   0.0  0
 PZ1  CONST_27  H5    C5   C2   C3    180.00   0.0  0
 PZ1  CONST_28  H7    C7   C8   C3    180.00   0.0  0
 PZ1  CONST_29  H25   C25  C26  N3      0.00   0.0  0
 PZ1  CONST_30  H27   C27  C26  N3      0.00   0.0  0
 PZ1  CONST_31  H30   C30  C25  C26   180.00   0.0  0
 PZ1  CONST_32  H28   C28  C27  C26   180.00   0.0  0
 PZ1  Var_01    C22   N2   C21  C20   -70.01  30.0  1
 PZ1  Var_02    C25   C26  N3   C20  -109.41  30.0  2
 PZ1  Var_03    C23   C22  N2   C21    56.59  30.0  1
 PZ1  Var_04    N3    C23  C22  N2    -23.09  30.0  1
 PZ1  Var_05    C12   C11  C10  C9     -4.49  30.0  1
 PZ1  Var_06    C12   C13  C14  C9      0.01  30.0  1
 PZ1  Var_07    C13   C14  C9   C10     1.52  30.0  1
 PZ1  Var_08    C16   C15  C11  C10  -163.77  30.0  1
 PZ1  Var_09    C14   C9   C10  C11     0.81  30.0  1
 PZ1  Var_10    C17   C16  C15  C11    20.05  30.0  1
 PZ1  Var_11    C16   C17  N1   C12   -17.20  30.0  1
 PZ1  Var_12    N1    C17  C16  C15   -18.58  30.0  1
 PZ1  Var_13    C3    C2   O1   C1   -178.37  30.0  2
 PZ1  Var_14    O2    C4   C3   C2    177.17  30.0  2
 PZ1  Var_15    C9    C14  O6   C24   173.81  30.0  3
 PZ1  Var_16    C19   C18  N1   C12    80.63  30.0  3
 PZ1  Var_17    C32   C31  O7   C29  -177.31  30.0  3
 PZ1  Var_18    N1    C18  C19  C34  -174.93  30.0  2
 PZ1  Var_19    H1C1  C1   O1   C2    -63.38  30.0  3
 PZ1  Var_20    H241  C24  O6   C14    65.05  30.0  2
 PZ1  Var_21    C32   C33  O2   C4    176.69  30.0  3
 PZ1  Var_22    C31   C32  C33  O2    178.23  30.0  1
 PZ1  Var_23    C33   C32  C31  O7    177.00  30.0  3
 PZ1  Var_24    O3    C34  C19  C18  -179.36  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
 PZ1  chir_01  C20  C21  N3   C24  negativ
 PZ1  chir_02  C12  C11  C13  N1   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
 PZ1  plan-1  O1   0.020
 PZ1  plan-1  C2   0.020
 PZ1  plan-1  C3   0.020
 PZ1  plan-1  C4   0.020
 PZ1  plan-1  C5   0.020
 PZ1  plan-1  C6   0.020
 PZ1  plan-1  C7   0.020
 PZ1  plan-1  C8   0.020
 PZ1  plan-1  H5   0.020
 PZ1  plan-1  H6   0.020
 PZ1  plan-1  H7   0.020
 PZ1  plan-1  H8   0.020
 PZ1  plan-2  N3   0.020
 PZ1  plan-2  C25  0.020
 PZ1  plan-2  C26  0.020
 PZ1  plan-2  C27  0.020
 PZ1  plan-2  C28  0.020
 PZ1  plan-2  C29  0.020
 PZ1  plan-2  C30  0.020
 PZ1  plan-2  O7   0.020
 PZ1  plan-2  H25  0.020
 PZ1  plan-2  H27  0.020
 PZ1  plan-2  H28  0.020
 PZ1  plan-2  H30  0.020
 PZ1  plan-3  C12  0.020
 PZ1  plan-3  C17  0.020
 PZ1  plan-3  N1   0.020
 PZ1  plan-3  C18  0.020
 PZ1  plan-4  C20  0.020
 PZ1  plan-4  C22  0.020
 PZ1  plan-4  C23  0.020
 PZ1  plan-4  N3   0.020
 PZ1  plan-4  C26  0.020
 PZ1  plan-4  O5   0.020

