# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 18:57:00 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C[S](C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C
#
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
 ZPQ  ZPQ  N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-dimethyl-1H-pyrazol-1-yl)methoxy]carbonyl}-3-(methylsulfonyl)-L-alanyl]amino}-4-hydroxy-2,7-dimethyloctanoyl]-N-(2-methylpropyl)-L-valinamide  ligand  99  45  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZPQ
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
 ZPQ  C11   C  CR15  0  -0.571    9.2081  -0.6757  -2.7067
 ZPQ  C12   C  CR5   0   0.281    9.2996   0.7037  -2.4116
 ZPQ  N11   N  N     0  -0.308    8.5831   1.0004  -1.3498
 ZPQ  N12   N  NR5   0  -0.363    8.0426  -0.1597  -0.9447
 ZPQ  C13   C  CR5   0   0.434    8.3831  -1.2013  -1.7457
 ZPQ  C14   C  CH3   0  -0.735   10.0854   1.7411  -3.1366
 ZPQ  C15   C  CH2   0  -0.034    7.1263  -0.1715   0.1372
 ZPQ  O11   O  O2    0  -0.481    5.8256   0.0686  -0.3987
 ZPQ  C16   C  C     0   0.767    4.8181   0.0797   0.4798
 ZPQ  C17   C  CH3   0  -0.751    7.8983  -2.5893  -1.5299
 ZPQ  O12   O  O     0  -0.506    4.9599  -0.0868   1.6715
 ZPQ  N2    N  NH1   0  -0.648    3.6426   0.2745  -0.1492
 ZPQ  C21   C  CH1   0  -0.238    2.4122   0.4587   0.5632
 ZPQ  C22   C  CH2   0  -0.606    1.9504   1.9200   0.5766
 ZPQ  S2    S  S     0   1.201    3.0381   2.9620   1.5585
 ZPQ  O22   O  OS    0  -0.672    4.3168   3.1173   0.8673
 ZPQ  O23   O  OS    0  -0.679    3.0460   2.4424   2.9249
 ZPQ  C23   C  CH3   0  -0.786    2.1930   4.5262   1.5467
 ZPQ  C25   C  C     0   0.573    1.3033  -0.3461  -0.1215
 ZPQ  O2    O  O     0  -0.474    1.2542  -0.4138  -1.3378
 ZPQ  N3    N  NH1   0  -0.641    0.4101  -0.8838   0.7184
 ZPQ  C31   C  CH1   0  -0.113   -0.7594  -1.6420   0.3064
 ZPQ  C32   C  CH1   0   0.045   -2.0421  -0.8198   0.5148
 ZPQ  C33   C  CH2   0  -0.414   -0.8235  -2.9755   1.0467
 ZPQ  C34   C  CH1   0  -0.233    0.4047  -3.8745   0.8992
 ZPQ  C35   C  CH3   0  -0.651    0.1912  -5.1636   1.6872
 ZPQ  C36   C  CH3   0  -0.668    0.7263  -4.1876  -0.5586
 ZPQ  C37   C  CH2   0  -0.458   -2.1162   0.3711  -0.4352
 ZPQ  C38   C  CH1   0  -0.365   -3.3610   1.2507  -0.2657
 ZPQ  C39   C  CH3   0  -0.652   -3.3262   2.4212  -1.2420
 ZPQ  C30   C  C     0   0.571   -4.6108   0.4180  -0.4899
 ZPQ  O31   O  OH1   0  -0.661   -2.2072  -0.4404   1.8646
 ZPQ  O32   O  O     0  -0.496   -4.9802   0.0924  -1.6106
 ZPQ  N4    N  NH1   0  -0.629   -5.2654   0.0363   0.6187
 ZPQ  C41   C  CH1   0  -0.161   -6.4652  -0.7632   0.5750
 ZPQ  C42   C  CH1   0  -0.271   -6.7081  -1.4358   1.9343
 ZPQ  C43   C  CH3   0  -0.665   -8.0130  -2.2264   1.9306
 ZPQ  C44   C  CH3   0  -0.662   -5.5396  -2.3489   2.2965
 ZPQ  C45   C  C     0   0.556   -7.6461   0.1299   0.1876
 ZPQ  O4    O  O     0  -0.496   -7.8430   1.1866   0.7695
 ZPQ  N5    N  NH1   0  -0.624   -8.4256  -0.3530  -0.7878
 ZPQ  C51   C  CH2   0  -0.265   -9.5825   0.3184  -1.3339
 ZPQ  C52   C  CH1   0  -0.246   -9.3351   0.9259  -2.7164
 ZPQ  C53   C  CH3   0  -0.657  -10.6383   1.5101  -3.2496
 ZPQ  C54   C  CH3   0  -0.662   -8.2328   1.9774  -2.6864
 ZPQ  H11   H  HCR5  0   0.261    9.6867  -1.2103  -3.5114
 ZPQ  H141  H  HCH3  0   0.248   11.1578   1.5840  -3.0102
 ZPQ  H142  H  HCH3  0   0.246    9.8798   1.7123  -4.2067
 ZPQ  H143  H  HCH3  0   0.246    9.8472   2.7384  -2.7706
 ZPQ  H151  H  HCH2  0   0.274    7.4050   0.6085   0.8439
 ZPQ  H152  H  HCH2  0   0.264    7.1594  -1.1400   0.6355
 ZPQ  H171  H  HCH3  0   0.262    8.1797  -2.9702  -0.5467
 ZPQ  H172  H  HCH3  0   0.259    6.8122  -2.6572  -1.6103
 ZPQ  H173  H  HCH3  0   0.270    8.3286  -3.2504  -2.2785
 ZPQ  HN2   H  HNH1  0   0.407    3.6367   0.4328  -1.1457
 ZPQ  H21   H  HCH1  0   0.310    2.5513   0.1131   1.5882
 ZPQ  H221  H  HCH2  0   0.322    1.9119   2.3335  -0.4325
 ZPQ  H222  H  HCH2  0   0.310    0.9595   2.0059   1.0268
 ZPQ  H231  H  HCH3  0   0.296    1.2082   4.4115   1.9936
 ZPQ  H232  H  HCH3  0   0.315    2.7918   5.2183   2.1373
 ZPQ  H233  H  HCH3  0   0.297    2.1086   4.8870   0.5242
 ZPQ  HN3   H  HNH1  0   0.406    0.6100  -0.8470   1.7070
 ZPQ  H31   H  HCH1  0   0.263   -0.6636  -1.8291  -0.7643
 ZPQ  H32   H  HCH1  0   0.240   -2.8764  -1.4955   0.2986
 ZPQ  H331  H  HCH2  0   0.233   -1.0094  -2.7893   2.1092
 ZPQ  H332  H  HCH2  0   0.228   -1.7029  -3.5111   0.6740
 ZPQ  H34   H  HCH1  0   0.217    1.2670  -3.3570   1.3338
 ZPQ  H351  H  HCH3  0   0.213   -0.6541  -5.7295   1.2879
 ZPQ  H352  H  HCH3  0   0.227    1.0715  -5.8059   1.6364
 ZPQ  H353  H  HCH3  0   0.224   -0.0130  -4.9625   2.7404
 ZPQ  H361  H  HCH3  0   0.230    1.0096  -3.2982  -1.1224
 ZPQ  H362  H  HCH3  0   0.229    1.5585  -4.8903  -0.6293
 ZPQ  H363  H  HCH3  0   0.215   -0.1322  -4.6408  -1.0606
 ZPQ  H371  H  HCH2  0   0.244   -2.0738   0.0000  -1.4630
 ZPQ  H372  H  HCH2  0   0.232   -1.2375   1.0131  -0.3073
 ZPQ  H38   H  HCH1  0   0.250   -3.3687   1.6523   0.7512
 ZPQ  H391  H  HCH3  0   0.237   -4.1995   3.0644  -1.1288
 ZPQ  H392  H  HCH3  0   0.233   -2.4403   3.0326  -1.0680
 ZPQ  H393  H  HCH3  0   0.227   -3.2955   2.0728  -2.2741
 ZPQ  HO31  H  HOH1  0   0.442   -1.5971   0.2780   2.0638
 ZPQ  HN4   H  HNH1  0   0.399   -4.9322   0.3546   1.5144
 ZPQ  H41   H  HCH1  0   0.256   -6.3296  -1.5500  -0.1744
 ZPQ  H42   H  HCH1  0   0.238   -6.7887  -0.6463   2.6904
 ZPQ  H431  H  HCH3  0   0.223   -8.0161  -2.9791   1.1388
 ZPQ  H432  H  HCH3  0   0.239   -8.1354  -2.7478   2.8803
 ZPQ  H433  H  HCH3  0   0.238   -8.8895  -1.5928   1.7947
 ZPQ  H441  H  HCH3  0   0.238   -4.5970  -1.8096   2.3829
 ZPQ  H442  H  HCH3  0   0.236   -5.7244  -2.8390   3.2530
 ZPQ  H443  H  HCH3  0   0.221   -5.4097  -3.1286   1.5425
 ZPQ  HN5   H  HNH1  0   0.395   -8.1491  -1.2143  -1.2308
 ZPQ  H511  H  HCH2  0   0.237   -9.8912   1.0979  -0.6358
 ZPQ  H512  H  HCH2  0   0.246  -10.4008  -0.4030  -1.3938
 ZPQ  H52   H  HCH1  0   0.220   -9.0237   0.1159  -3.3868
 ZPQ  H531  H  HCH3  0   0.231  -10.5099   1.9019  -4.2594
 ZPQ  H532  H  HCH3  0   0.227  -11.4327   0.7624  -3.2856
 ZPQ  H533  H  HCH3  0   0.216  -10.9839   2.3330  -2.6191
 ZPQ  H541  H  HCH3  0   0.211   -8.4965   2.7967  -2.0135
 ZPQ  H542  H  HCH3  0   0.239   -7.2814   1.5617  -2.3536
 ZPQ  H543  H  HCH3  0   0.225   -8.0758   2.4014  -3.6796

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
 ZPQ  C11  C12   aromatic  1.414  0.020  1.414
 ZPQ  C11  C13   aromatic  1.371  0.020  1.371
 ZPQ  C11  H11   single    0.930  0.020  1.080
 ZPQ  C12  N11   aromatic  1.315  0.020  1.315
 ZPQ  C12  C14   single    1.490  0.020  1.490
 ZPQ  N11  N12   aromatic  1.342  0.020  1.342
 ZPQ  N12  C13   aromatic  1.357  0.020  1.357
 ZPQ  N12  C15   single    1.418  0.020  1.418
 ZPQ  C13  C17   single    1.486  0.020  1.486
 ZPQ  C14  H141  single    0.970  0.020  1.090
 ZPQ  C14  H142  single    0.970  0.020  1.090
 ZPQ  C14  H143  single    0.970  0.020  1.090
 ZPQ  C15  O11   single    1.427  0.020  1.427
 ZPQ  C15  H151  single    0.970  0.020  1.090
 ZPQ  C15  H152  single    0.970  0.020  1.090
 ZPQ  O11  C16   single    1.337  0.020  1.337
 ZPQ  C16  O12   double    1.212  0.020  1.212
 ZPQ  C16  N2    single    1.347  0.020  1.347
 ZPQ  C17  H171  single    0.970  0.020  1.090
 ZPQ  C17  H172  single    0.970  0.020  1.090
 ZPQ  C17  H173  single    0.970  0.020  1.090
 ZPQ  N2   C21   single    1.434  0.020  1.434
 ZPQ  N2   HN2   single    0.860  0.020  1.020
 ZPQ  C21  C22   single    1.533  0.020  1.533
 ZPQ  C21  C25   single    1.532  0.020  1.532
 ZPQ  C21  H21   single    0.970  0.020  1.090
 ZPQ  C22  S2    single    1.798  0.020  1.798
 ZPQ  C22  H221  single    0.970  0.020  1.090
 ZPQ  C22  H222  single    0.970  0.020  1.090
 ZPQ  S2   O22   double    1.462  0.020  1.462
 ZPQ  S2   O23   double    1.462  0.020  1.462
 ZPQ  S2   C23   single    1.778  0.020  1.778
 ZPQ  C23  H231  single    0.970  0.020  1.090
 ZPQ  C23  H232  single    0.970  0.020  1.090
 ZPQ  C23  H233  single    0.970  0.020  1.090
 ZPQ  C25  O2    double    1.219  0.020  1.219
 ZPQ  C25  N3    single    1.339  0.020  1.339
 ZPQ  N3   C31   single    1.453  0.020  1.453
 ZPQ  N3   HN3   single    0.860  0.020  1.020
 ZPQ  C31  C32   single    1.538  0.020  1.538
 ZPQ  C31  C33   single    1.527  0.020  1.527
 ZPQ  C31  H31   single    0.970  0.020  1.090
 ZPQ  C32  C37   single    1.525  0.020  1.525
 ZPQ  C32  O31   single    1.412  0.020  1.412
 ZPQ  C32  H32   single    0.970  0.020  1.090
 ZPQ  C33  C34   single    1.529  0.020  1.529
 ZPQ  C33  H331  single    0.970  0.020  1.090
 ZPQ  C33  H332  single    0.970  0.020  1.090
 ZPQ  C34  C35   single    1.526  0.020  1.526
 ZPQ  C34  C36   single    1.525  0.020  1.525
 ZPQ  C34  H34   single    0.970  0.020  1.090
 ZPQ  C35  H351  single    0.970  0.020  1.090
 ZPQ  C35  H352  single    0.970  0.020  1.090
 ZPQ  C35  H353  single    0.970  0.020  1.090
 ZPQ  C36  H361  single    0.970  0.020  1.090
 ZPQ  C36  H362  single    0.970  0.020  1.090
 ZPQ  C36  H363  single    0.970  0.020  1.090
 ZPQ  C37  C38   single    1.534  0.020  1.534
 ZPQ  C37  H371  single    0.970  0.020  1.090
 ZPQ  C37  H372  single    0.970  0.020  1.090
 ZPQ  C38  C39   single    1.525  0.020  1.525
 ZPQ  C38  C30   single    1.518  0.020  1.518
 ZPQ  C38  H38   single    0.970  0.020  1.090
 ZPQ  C39  H391  single    0.970  0.020  1.090
 ZPQ  C39  H392  single    0.970  0.020  1.090
 ZPQ  C39  H393  single    0.970  0.020  1.090
 ZPQ  C30  O32   double    1.224  0.020  1.224
 ZPQ  C30  N4    single    1.343  0.020  1.343
 ZPQ  O31  HO31  single    0.850  0.020  0.980
 ZPQ  N4   C41   single    1.442  0.020  1.442
 ZPQ  N4   HN4   single    0.860  0.020  1.020
 ZPQ  C41  C42   single    1.536  0.020  1.536
 ZPQ  C41  C45   single    1.530  0.020  1.530
 ZPQ  C41  H41   single    0.970  0.020  1.090
 ZPQ  C42  C43   single    1.526  0.020  1.526
 ZPQ  C42  C44   single    1.527  0.020  1.527
 ZPQ  C42  H42   single    0.970  0.020  1.090
 ZPQ  C43  H431  single    0.970  0.020  1.090
 ZPQ  C43  H432  single    0.970  0.020  1.090
 ZPQ  C43  H433  single    0.970  0.020  1.090
 ZPQ  C44  H441  single    0.970  0.020  1.090
 ZPQ  C44  H442  single    0.970  0.020  1.090
 ZPQ  C44  H443  single    0.970  0.020  1.090
 ZPQ  C45  O4    double    1.222  0.020  1.222
 ZPQ  C45  N5    single    1.339  0.020  1.339
 ZPQ  N5   C51   single    1.445  0.020  1.445
 ZPQ  N5   HN5   single    0.860  0.020  1.020
 ZPQ  C51  C52   single    1.530  0.020  1.530
 ZPQ  C51  H511  single    0.970  0.020  1.090
 ZPQ  C51  H512  single    0.970  0.020  1.090
 ZPQ  C52  C53   single    1.524  0.020  1.524
 ZPQ  C52  C54   single    1.524  0.020  1.524
 ZPQ  C52  H52   single    0.970  0.020  1.090
 ZPQ  C53  H531  single    0.970  0.020  1.090
 ZPQ  C53  H532  single    0.970  0.020  1.090
 ZPQ  C53  H533  single    0.970  0.020  1.090
 ZPQ  C54  H541  single    0.970  0.020  1.090
 ZPQ  C54  H542  single    0.970  0.020  1.090
 ZPQ  C54  H543  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
 ZPQ  H11   C11  C13   126.88  3.000
 ZPQ  H11   C11  C12   127.65  3.000
 ZPQ  C13   C11  C12   105.47  3.000
 ZPQ  C14   C12  N11   121.55  3.000
 ZPQ  C14   C12  C11   127.75  3.000
 ZPQ  N11   C12  C11   110.70  3.000
 ZPQ  N12   N11  C12   105.55  3.000
 ZPQ  C15   N12  C13   127.31  3.000
 ZPQ  C15   N12  N11   119.84  3.000
 ZPQ  C13   N12  N11   112.58  3.000
 ZPQ  C17   C13  N12   123.31  3.000
 ZPQ  C17   C13  C11   131.00  3.000
 ZPQ  N12   C13  C11   105.69  3.000
 ZPQ  H143  C14  H142  108.24  3.000
 ZPQ  H143  C14  H141  107.94  3.000
 ZPQ  H142  C14  H141  107.17  3.000
 ZPQ  H143  C14  C12   111.03  3.000
 ZPQ  H142  C14  C12   111.09  3.000
 ZPQ  H141  C14  C12   111.21  3.000
 ZPQ  H152  C15  H151  109.40  3.000
 ZPQ  H152  C15  O11   110.43  3.000
 ZPQ  H151  C15  O11   110.89  3.000
 ZPQ  H152  C15  N12   109.67  3.000
 ZPQ  H151  C15  N12   108.90  3.000
 ZPQ  O11   C15  N12   107.52  3.000
 ZPQ  C16   O11  C15   116.20  3.000
 ZPQ  N2    C16  O12   125.53  3.000
 ZPQ  N2    C16  O11   110.61  3.000
 ZPQ  O12   C16  O11   123.85  3.000
 ZPQ  H173  C17  H172  107.78  3.000
 ZPQ  H173  C17  H171  107.81  3.000
 ZPQ  H172  C17  H171  107.54  3.000
 ZPQ  H173  C17  C13   109.80  3.000
 ZPQ  H172  C17  C13   111.85  3.000
 ZPQ  H171  C17  C13   111.88  3.000
 ZPQ  HN2   N2   C21   117.74  3.000
 ZPQ  HN2   N2   C16   119.27  3.000
 ZPQ  C21   N2   C16   122.37  3.000
 ZPQ  H21   C21  C25   110.24  3.000
 ZPQ  H21   C21  C22   109.41  3.000
 ZPQ  C25   C21  C22   106.66  3.000
 ZPQ  H21   C21  N2    108.47  3.000
 ZPQ  C25   C21  N2    109.37  3.000
 ZPQ  C22   C21  N2    112.67  3.000
 ZPQ  H222  C22  H221  108.63  3.000
 ZPQ  H222  C22  S2    106.15  3.000
 ZPQ  H221  C22  S2    107.86  3.000
 ZPQ  H222  C22  C21   110.61  3.000
 ZPQ  H221  C22  C21   111.34  3.000
 ZPQ  S2    C22  C21   112.03  3.000
 ZPQ  C23   S2   O23   108.75  3.000
 ZPQ  C23   S2   O22   108.61  3.000
 ZPQ  O23   S2   O22   118.35  3.000
 ZPQ  C23   S2   C22   102.63  3.000
 ZPQ  O23   S2   C22   107.92  3.000
 ZPQ  O22   S2   C22   109.42  3.000
 ZPQ  H233  C23  H232  109.97  3.000
 ZPQ  H233  C23  H231  110.56  3.000
 ZPQ  H232  C23  H231  110.00  3.000
 ZPQ  H233  C23  S2    109.57  3.000
 ZPQ  H232  C23  S2    107.10  3.000
 ZPQ  H231  C23  S2    109.57  3.000
 ZPQ  N3    C25  O2    125.22  3.000
 ZPQ  N3    C25  C21   114.43  3.000
 ZPQ  O2    C25  C21   120.28  3.000
 ZPQ  HN3   N3   C31   117.14  3.000
 ZPQ  HN3   N3   C25   117.89  3.000
 ZPQ  C31   N3   C25   124.64  3.000
 ZPQ  H31   C31  C33   109.25  3.000
 ZPQ  H31   C31  C32   107.33  3.000
 ZPQ  C33   C31  C32   111.49  3.000
 ZPQ  H31   C31  N3    107.28  3.000
 ZPQ  C33   C31  N3    110.61  3.000
 ZPQ  C32   C31  N3    110.72  3.000
 ZPQ  H32   C32  O31   105.39  3.000
 ZPQ  H32   C32  C37   108.77  3.000
 ZPQ  O31   C32  C37   112.33  3.000
 ZPQ  H32   C32  C31   106.19  3.000
 ZPQ  O31   C32  C31   111.76  3.000
 ZPQ  C37   C32  C31   111.94  3.000
 ZPQ  H332  C33  H331  106.09  3.000
 ZPQ  H332  C33  C34   108.94  3.000
 ZPQ  H331  C33  C34   109.27  3.000
 ZPQ  H332  C33  C31   107.21  3.000
 ZPQ  H331  C33  C31   109.22  3.000
 ZPQ  C34   C33  C31   115.66  3.000
 ZPQ  H34   C34  C36   108.07  3.000
 ZPQ  H34   C34  C35   107.72  3.000
 ZPQ  C36   C34  C35   110.47  3.000
 ZPQ  H34   C34  C33   108.43  3.000
 ZPQ  C36   C34  C33   112.47  3.000
 ZPQ  C35   C34  C33   109.54  3.000
 ZPQ  H353  C35  H352  107.72  3.000
 ZPQ  H353  C35  H351  107.65  3.000
 ZPQ  H352  C35  H351  107.59  3.000
 ZPQ  H353  C35  C34   111.64  3.000
 ZPQ  H352  C35  C34   111.12  3.000
 ZPQ  H351  C35  C34   110.92  3.000
 ZPQ  H363  C36  H362  107.59  3.000
 ZPQ  H363  C36  H361  107.75  3.000
 ZPQ  H362  C36  H361  107.07  3.000
 ZPQ  H363  C36  C34   111.01  3.000
 ZPQ  H362  C36  C34   110.78  3.000
 ZPQ  H361  C36  C34   112.42  3.000
 ZPQ  H372  C37  H371  106.10  3.000
 ZPQ  H372  C37  C38   107.57  3.000
 ZPQ  H371  C37  C38   109.27  3.000
 ZPQ  H372  C37  C32   110.24  3.000
 ZPQ  H371  C37  C32   108.58  3.000
 ZPQ  C38   C37  C32   114.74  3.000
 ZPQ  H38   C38  C30   109.45  3.000
 ZPQ  H38   C38  C39   108.28  3.000
 ZPQ  C30   C38  C39   110.19  3.000
 ZPQ  H38   C38  C37   108.62  3.000
 ZPQ  C30   C38  C37   109.71  3.000
 ZPQ  C39   C38  C37   110.55  3.000
 ZPQ  H393  C39  H392  107.91  3.000
 ZPQ  H393  C39  H391  108.03  3.000
 ZPQ  H392  C39  H391  107.66  3.000
 ZPQ  H393  C39  C38   111.20  3.000
 ZPQ  H392  C39  C38   110.29  3.000
 ZPQ  H391  C39  C38   111.60  3.000
 ZPQ  N4    C30  O32   122.22  3.000
 ZPQ  N4    C30  C38   115.80  3.000
 ZPQ  O32   C30  C38   121.97  3.000
 ZPQ  HO31  O31  C32   108.91  3.000
 ZPQ  HN4   N4   C41   118.50  3.000
 ZPQ  HN4   N4   C30   118.89  3.000
 ZPQ  C41   N4   C30   122.55  3.000
 ZPQ  H41   C41  C45   109.98  3.000
 ZPQ  H41   C41  C42   108.10  3.000
 ZPQ  C45   C41  C42   110.95  3.000
 ZPQ  H41   C41  N4    108.42  3.000
 ZPQ  C45   C41  N4    109.03  3.000
 ZPQ  C42   C41  N4    110.33  3.000
 ZPQ  H42   C42  C44   108.87  3.000
 ZPQ  H42   C42  C43   108.18  3.000
 ZPQ  C44   C42  C43   110.20  3.000
 ZPQ  H42   C42  C41   107.86  3.000
 ZPQ  C44   C42  C41   110.54  3.000
 ZPQ  C43   C42  C41   111.10  3.000
 ZPQ  H433  C43  H432  107.23  3.000
 ZPQ  H433  C43  H431  107.93  3.000
 ZPQ  H432  C43  H431  107.55  3.000
 ZPQ  H433  C43  C42   112.76  3.000
 ZPQ  H432  C43  C42   109.98  3.000
 ZPQ  H431  C43  C42   111.18  3.000
 ZPQ  H443  C44  H442  107.74  3.000
 ZPQ  H443  C44  H441  107.77  3.000
 ZPQ  H442  C44  H441  107.43  3.000
 ZPQ  H443  C44  C42   110.74  3.000
 ZPQ  H442  C44  C42   110.32  3.000
 ZPQ  H441  C44  C42   112.65  3.000
 ZPQ  N5    C45  O4    124.40  3.000
 ZPQ  N5    C45  C41   115.04  3.000
 ZPQ  O4    C45  C41   120.55  3.000
 ZPQ  HN5   N5   C51   116.80  3.000
 ZPQ  HN5   N5   C45   117.98  3.000
 ZPQ  C51   N5   C45   125.03  3.000
 ZPQ  H512  C51  H511  107.15  3.000
 ZPQ  H512  C51  C52   109.49  3.000
 ZPQ  H511  C51  C52   109.89  3.000
 ZPQ  H512  C51  N5    108.28  3.000
 ZPQ  H511  C51  N5    108.47  3.000
 ZPQ  C52   C51  N5    113.36  3.000
 ZPQ  H52   C52  C54   108.44  3.000
 ZPQ  H52   C52  C53   108.18  3.000
 ZPQ  C54   C52  C53   111.15  3.000
 ZPQ  H52   C52  C51   107.76  3.000
 ZPQ  C54   C52  C51   111.91  3.000
 ZPQ  C53   C52  C51   109.26  3.000
 ZPQ  H533  C53  H532  107.74  3.000
 ZPQ  H533  C53  H531  107.51  3.000
 ZPQ  H532  C53  H531  107.53  3.000
 ZPQ  H533  C53  C52   110.92  3.000
 ZPQ  H532  C53  C52   111.79  3.000
 ZPQ  H531  C53  C52   111.15  3.000
 ZPQ  H543  C54  H542  107.48  3.000
 ZPQ  H543  C54  H541  107.69  3.000
 ZPQ  H542  C54  H541  107.96  3.000
 ZPQ  H543  C54  C52   110.75  3.000
 ZPQ  H542  C54  C52   111.98  3.000
 ZPQ  H541  C54  C52   110.80  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
 ZPQ  CONST_01  N12   N11  C12  C11     0.00   0.0  0
 ZPQ  CONST_02  N11   N12  C13  C11     0.00   0.0  0
 ZPQ  CONST_03  N12   C13  C11  C12     0.00   0.0  0
 ZPQ  CONST_04  C13   N12  N11  C12     0.00   0.0  0
 ZPQ  CONST_05  C13   C11  C12  N11     0.00   0.0  0
 ZPQ  CONST_06  C15   N12  C13  C11   180.00   0.0  0
 ZPQ  CONST_07  C17   C13  C11  C12   180.00   0.0  0
 ZPQ  CONST_08  C15   N12  N11  C12   180.00   0.0  0
 ZPQ  CONST_09  C17   C13  N12  N11   180.00   0.0  0
 ZPQ  CONST_10  C14   C12  N11  N12   180.00   0.0  0
 ZPQ  CONST_11  C14   C12  C11  C13   180.00   0.0  0
 ZPQ  CONST_12  H11   C11  C12  N11   180.00   0.0  0
 ZPQ  CONST_13  C31   N3   C25  C21   180.00   0.0  0
 ZPQ  CONST_14  C31   N3   C25  O2      0.00   0.0  0
 ZPQ  CONST_15  C41   N4   C30  C38   180.00   0.0  0
 ZPQ  CONST_16  C41   N4   C30  O32     0.00   0.0  0
 ZPQ  CONST_17  C51   N5   C45  C41   180.00   0.0  0
 ZPQ  CONST_18  C51   N5   C45  O4      0.00   0.0  0
 ZPQ  CONST_19  HN3   N3   C25  C21     0.00   0.0  0
 ZPQ  CONST_20  HN4   N4   C30  C38     0.00   0.0  0
 ZPQ  CONST_21  HN5   N5   C45  C41     0.00   0.0  0
 ZPQ  Var_01    O11   C15  N12  N11    87.12  30.0  2
 ZPQ  Var_02    H141  C14  C12  C11   -68.17  30.0  2
 ZPQ  Var_03    H171  C17  C13  C11   121.46  30.0  2
 ZPQ  Var_04    O12   C16  O11  C15     0.72  30.0  3
 ZPQ  Var_05    C21   N2   C16  O11  -173.86  30.0  2
 ZPQ  Var_06    O22   S2   C22  C21    70.55  30.0  3
 ZPQ  Var_07    C35   C34  C33  C31  -179.85  30.0  3
 ZPQ  Var_08    C52   C51  N5   C45   104.91  30.0  3
 ZPQ  Var_09    C53   C52  C51  N5    175.54  30.0  3
 ZPQ  Var_10    H231  C23  S2   C22    60.15  30.0  3
 ZPQ  Var_11    H351  C35  C34  C33    62.90  30.0  3
 ZPQ  Var_12    H361  C36  C34  C33    64.57  30.0  3
 ZPQ  Var_13    H431  C43  C42  C41    57.35  30.0  3
 ZPQ  Var_14    H441  C44  C42  C41    61.03  30.0  3
 ZPQ  Var_15    H531  C53  C52  C51  -176.79  30.0  3
 ZPQ  Var_16    H541  C54  C52  C51   -60.26  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
 ZPQ  chir_01  C21  N2   C22  C25  negativ
 ZPQ  chir_02  C31  N3   C32  C33  positiv
 ZPQ  chir_03  C32  O31  C31  C37  positiv
 ZPQ  chir_04  C38  C37  C39  C30  negativ
 ZPQ  chir_05  C41  N4   C42  C45  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
 ZPQ  plan-1  C11  0.020
 ZPQ  plan-1  C12  0.020
 ZPQ  plan-1  N11  0.020
 ZPQ  plan-1  N12  0.020
 ZPQ  plan-1  C13  0.020
 ZPQ  plan-1  C14  0.020
 ZPQ  plan-1  C15  0.020
 ZPQ  plan-1  C17  0.020
 ZPQ  plan-1  H11  0.020
 ZPQ  plan-2  C21  0.020
 ZPQ  plan-2  C25  0.020
 ZPQ  plan-2  O2   0.020
 ZPQ  plan-2  N3   0.020
 ZPQ  plan-2  C31  0.020
 ZPQ  plan-2  HN3  0.020
 ZPQ  plan-3  C38  0.020
 ZPQ  plan-3  C30  0.020
 ZPQ  plan-3  O32  0.020
 ZPQ  plan-3  N4   0.020
 ZPQ  plan-3  C41  0.020
 ZPQ  plan-3  HN4  0.020
 ZPQ  plan-4  C41  0.020
 ZPQ  plan-4  C45  0.020
 ZPQ  plan-4  O4   0.020
 ZPQ  plan-4  N5   0.020
 ZPQ  plan-4  C51  0.020
 ZPQ  plan-4  HN5  0.020
 ZPQ  plan-5  O11  0.020
 ZPQ  plan-5  C16  0.020
 ZPQ  plan-5  O12  0.020
 ZPQ  plan-5  N2   0.020

