# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 23:22:03 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4
#
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
 Z9Z  Z9Z  'pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate'  ligand  100  50  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z9Z
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
 Z9Z  O30  O  O     0  -0.509    5.8035   0.0581   1.8643
 Z9Z  C29  C  C     0   0.771    5.6841  -0.3202   0.7185
 Z9Z  O31  O  O2    0  -0.481    6.5303  -1.1779   0.1301
 Z9Z  C32  C  CH2   0  -0.238    7.6694  -1.5747   0.8951
 Z9Z  C33  C  CR6   0  -0.018    8.5512  -2.3620  -0.0215
 Z9Z  C38  C  CR16  0  -0.084    9.5689  -1.7363  -0.7331
 Z9Z  N37  N  N     0  -0.402   10.3714  -2.3622  -1.5835
 Z9Z  C36  C  CR16  0  -0.064   10.1865  -3.6651  -1.7631
 Z9Z  C35  C  CR16  0  -0.321    9.2047  -4.3916  -1.1051
 Z9Z  C34  C  CR16  0  -0.171    8.3733  -3.7255  -0.2196
 Z9Z  N28  N  NH1   0  -0.654    4.6895   0.0203  -0.1258
 Z9Z  C20  C  CH1   0  -0.088    3.8347   1.1680   0.1013
 Z9Z  C21  C  CH2   0  -0.511    4.3723   2.4024  -0.6457
 Z9Z  C22  C  CR6   0   0.135    5.8080   2.6865  -0.3101
 Z9Z  C27  C  CR16  0  -0.311    6.8392   2.1302  -1.0640
 Z9Z  C26  C  CR16  0  -0.239    8.1674   2.3197  -0.7059
 Z9Z  C25  C  CR16  0  -0.270    8.4854   3.0784   0.4123
 Z9Z  C24  C  CR16  0  -0.242    7.4663   3.6507   1.1634
 Z9Z  C23  C  CR16  0  -0.294    6.1408   3.4524   0.8044
 Z9Z  C19  C  CH2   0  -0.421    2.3996   0.8582  -0.3080
 Z9Z  C18  C  CH2   0  -0.427    1.7681  -0.2574   0.5131
 Z9Z  C17  C  CH1   0  -0.083    0.3201  -0.5351   0.1291
 Z9Z  C39  C  CH2   0  -0.511   -0.2443  -1.7550   0.8874
 Z9Z  C40  C  CR6   0   0.130   -1.7147  -1.9192   0.6355
 Z9Z  C45  C  CR16  0  -0.290   -2.1806  -2.5990  -0.4861
 Z9Z  C44  C  CR16  0  -0.244   -3.5333  -2.6155  -0.7966
 Z9Z  C43  C  CR16  0  -0.266   -4.4420  -1.9433   0.0097
 Z9Z  C42  C  CR16  0  -0.230   -3.9939  -1.2832   1.1448
 Z9Z  C41  C  CR16  0  -0.318   -2.6423  -1.2818   1.4569
 Z9Z  N16  N  NH1   0  -0.630   -0.5043   0.6324   0.3715
 Z9Z  C14  C  C     0   0.584   -1.5200   1.0041  -0.4267
 Z9Z  O15  O  O     0  -0.482   -1.7012   0.5606  -1.5503
 Z9Z  C13  C  CH1   0  -0.196   -2.4243   2.0885   0.1541
 Z9Z  C46  C  CH1   0  -0.214   -1.7445   3.4724   0.0547
 Z9Z  C48  C  CH3   0  -0.669   -1.3761   3.8424  -1.3779
 Z9Z  C47  C  CH3   0  -0.656   -2.6184   4.5495   0.6861
 Z9Z  N12  N  NH1   0  -0.692   -3.6898   2.0294  -0.5287
 Z9Z  C10  C  C     0   0.776   -4.8747   2.0051   0.1407
 Z9Z  O11  O  O     0  -0.548   -4.9502   2.1864   1.3526
 Z9Z  N08  N  NT    0  -0.482   -5.9874   1.8221  -0.6332
 Z9Z  C09  C  CH3   0  -0.560   -5.9121   1.4597  -2.0325
 Z9Z  C07  C  CH2   0  -0.407   -7.2696   1.6950   0.0317
 Z9Z  C06  C  CR5   0   0.334   -7.6101   0.2865   0.4154
 Z9Z  N05  N  N     0  -0.388   -8.0766  -0.5850  -0.5352
 Z9Z  C49  C  CR15  0  -0.529   -7.4943  -0.2397   1.6614
 Z9Z  S50  S  S2    0   0.197   -7.9827  -1.8823   1.6528
 Z9Z  C04  C  CR5   0   0.089   -8.3187  -1.7576  -0.0458
 Z9Z  C02  C  CH1   0  -0.342   -8.8370  -2.9255  -0.8280
 Z9Z  C03  C  CH3   0  -0.652   -7.7994  -4.0457  -0.9076
 Z9Z  C01  C  CH3   0  -0.652  -10.1607  -3.4355  -0.2594
 Z9Z  H1   H  HCH2  0   0.247    8.1969  -0.6960   1.2718
 Z9Z  H2   H  HCH2  0   0.250    7.3619  -2.1773   1.7525
 Z9Z  H3   H  HCR6  0   0.258    9.7434  -0.6724  -0.5986
 Z9Z  H4   H  HCR6  0   0.268   10.8536  -4.1584  -2.4612
 Z9Z  H5   H  HCR6  0   0.275    9.0987  -5.4525  -1.2843
 Z9Z  H6   H  HCR6  0   0.274    7.5977  -4.2611   0.3144
 Z9Z  H7   H  HNH1  0   0.389    4.7628  -0.3061  -1.0785
 Z9Z  H8   H  HCH1  0   0.256    3.8556   1.3764   1.1723
 Z9Z  H9   H  HCH2  0   0.244    4.2630   2.2379  -1.7221
 Z9Z  H10  H  HCH2  0   0.252    3.7424   3.2583  -0.3911
 Z9Z  H11  H  HCR6  0   0.244    6.6018   1.5414  -1.9426
 Z9Z  H12  H  HCR6  0   0.248    8.9543   1.8747  -1.3025
 Z9Z  H13  H  HCR6  0   0.251    9.5196   3.2277   0.6943
 Z9Z  H14  H  HCR6  0   0.250    7.7045   4.2501   2.0331
 Z9Z  H15  H  HCR6  0   0.242    5.3516   3.8963   1.4007
 Z9Z  H16  H  HCH2  0   0.237    1.8103   1.7732  -0.2034
 Z9Z  H17  H  HCH2  0   0.225    2.3703   0.5979  -1.3720
 Z9Z  H18  H  HCH2  0   0.241    2.3395  -1.1802   0.3886
 Z9Z  H19  H  HCH2  0   0.224    1.8205  -0.0074   1.5791
 Z9Z  H20  H  HCH1  0   0.254    0.2700  -0.7422  -0.9410
 Z9Z  H21  H  HCH2  0   0.252    0.3099  -2.6419   0.5709
 Z9Z  H22  H  HCH2  0   0.243   -0.0568  -1.6238   1.9574
 Z9Z  H23  H  HCR6  0   0.239   -1.4755  -3.1062  -1.1350
 Z9Z  H24  H  HCR6  0   0.245   -3.8766  -3.1430  -1.6779
 Z9Z  H25  H  HCR6  0   0.246   -5.4939  -1.9316  -0.2437
 Z9Z  H26  H  HCR6  0   0.254   -4.6939  -0.7519   1.7754
 Z9Z  H27  H  HCR6  0   0.245   -2.3016  -0.7635   2.3462
 Z9Z  H28  H  HNH1  0   0.392   -0.5012   0.9934   1.3144
 Z9Z  H29  H  HCH1  0   0.269   -2.5941   1.8748   1.2116
 Z9Z  H30  H  HCH1  0   0.227   -0.8217   3.4095   0.6420
 Z9Z  H31  H  HCH3  0   0.220   -2.2505   3.8104  -2.0306
 Z9Z  H32  H  HCH3  0   0.232   -0.9762   4.8565  -1.4151
 Z9Z  H33  H  HCH3  0   0.232   -0.6175   3.1806  -1.7975
 Z9Z  H34  H  HCH3  0   0.228   -2.9125   4.2872   1.7026
 Z9Z  H35  H  HCH3  0   0.229   -2.0786   5.4967   0.7261
 Z9Z  H36  H  HCH3  0   0.220   -3.5282   4.7146   0.1072
 Z9Z  H37  H  HNH1  0   0.397   -3.6397   1.6649  -1.4662
 Z9Z  H38  H  HCH3  0   0.240   -5.5319   0.4470  -2.1932
 Z9Z  H39  H  HCH3  0   0.263   -6.9092   1.5070  -2.4618
 Z9Z  H40  H  HCH3  0   0.244   -5.2926   2.1610  -2.5939
 Z9Z  H41  H  HCH2  0   0.270   -7.2772   2.3281   0.9151
 Z9Z  H42  H  HCH2  0   0.265   -8.0375   2.0777  -0.6432
 Z9Z  H43  H  HCR5  0   0.301   -7.1512   0.2470   2.5605
 Z9Z  H44  H  HCH1  0   0.265   -9.0151  -2.5441  -1.8364
 Z9Z  H45  H  HCH3  0   0.225   -7.5681  -4.4470   0.0808
 Z9Z  H46  H  HCH3  0   0.244   -8.1771  -4.8667  -1.5179
 Z9Z  H47  H  HCH3  0   0.238   -6.8685  -3.6988  -1.3573
 Z9Z  H48  H  HCH3  0   0.224  -10.0373  -3.8311   0.7508
 Z9Z  H49  H  HCH3  0   0.242  -10.9106  -2.6455  -0.2224
 Z9Z  H50  H  HCH3  0   0.242  -10.5500  -4.2413  -0.8822

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
 Z9Z  N05  C06  aromatic  1.371  0.020  1.371
 Z9Z  N05  C04  aromatic  1.294  0.020  1.294
 Z9Z  C07  C06  single    1.499  0.020  1.499
 Z9Z  C07  N08  single    1.450  0.020  1.450
 Z9Z  C03  C02  single    1.529  0.020  1.529
 Z9Z  C02  C04  single    1.498  0.020  1.498
 Z9Z  C02  C01  single    1.528  0.020  1.528
 Z9Z  C06  C49  aromatic  1.358  0.020  1.358
 Z9Z  C04  S50  aromatic  1.736  0.020  1.736
 Z9Z  C49  S50  aromatic  1.714  0.020  1.714
 Z9Z  N08  C09  single    1.447  0.020  1.447
 Z9Z  N08  C10  single    1.368  0.020  1.368
 Z9Z  O11  C10  double    1.228  0.020  1.228
 Z9Z  C10  N12  single    1.361  0.020  1.361
 Z9Z  N12  C13  single    1.439  0.020  1.439
 Z9Z  C42  C43  aromatic  1.387  0.020  1.387
 Z9Z  C42  C41  aromatic  1.387  0.020  1.387
 Z9Z  C35  C36  aromatic  1.387  0.020  1.387
 Z9Z  C35  C34  aromatic  1.385  0.020  1.385
 Z9Z  C36  N37  aromatic  1.328  0.020  1.328
 Z9Z  C43  C44  aromatic  1.388  0.020  1.388
 Z9Z  C13  C14  single    1.527  0.020  1.527
 Z9Z  C13  C46  single    1.545  0.020  1.545
 Z9Z  C41  C40  aromatic  1.393  0.020  1.393
 Z9Z  C48  C46  single    1.525  0.020  1.525
 Z9Z  C34  C33  aromatic  1.389  0.020  1.389
 Z9Z  C14  O15  double    1.221  0.020  1.221
 Z9Z  C14  N16  single    1.344  0.020  1.344
 Z9Z  N37  C38  aromatic  1.326  0.020  1.326
 Z9Z  C44  C45  aromatic  1.388  0.020  1.388
 Z9Z  N16  C17  single    1.450  0.020  1.450
 Z9Z  C46  C47  single    1.524  0.020  1.524
 Z9Z  C40  C45  aromatic  1.392  0.020  1.392
 Z9Z  C40  C39  single    1.501  0.020  1.501
 Z9Z  C33  C38  aromatic  1.390  0.020  1.390
 Z9Z  C33  C32  single    1.496  0.020  1.496
 Z9Z  C17  C39  single    1.543  0.020  1.543
 Z9Z  C17  C18  single    1.524  0.020  1.524
 Z9Z  O31  C32  single    1.428  0.020  1.428
 Z9Z  O31  C29  single    1.341  0.020  1.341
 Z9Z  C18  C19  single    1.522  0.020  1.522
 Z9Z  N28  C29  single    1.348  0.020  1.348
 Z9Z  N28  C20  single    1.449  0.020  1.449
 Z9Z  C29  O30  double    1.212  0.020  1.212
 Z9Z  C20  C19  single    1.524  0.020  1.524
 Z9Z  C20  C21  single    1.540  0.020  1.540
 Z9Z  C24  C23  aromatic  1.388  0.020  1.388
 Z9Z  C24  C25  aromatic  1.389  0.020  1.389
 Z9Z  C23  C22  aromatic  1.393  0.020  1.393
 Z9Z  C25  C26  aromatic  1.388  0.020  1.388
 Z9Z  C22  C21  single    1.502  0.020  1.502
 Z9Z  C22  C27  aromatic  1.393  0.020  1.393
 Z9Z  C26  C27  aromatic  1.389  0.020  1.389
 Z9Z  C32  H1   single    0.970  0.020  1.090
 Z9Z  C32  H2   single    0.970  0.020  1.090
 Z9Z  C38  H3   single    0.930  0.020  1.080
 Z9Z  C36  H4   single    0.930  0.020  1.080
 Z9Z  C35  H5   single    0.930  0.020  1.080
 Z9Z  C34  H6   single    0.930  0.020  1.080
 Z9Z  N28  H7   single    0.890  0.020  1.040
 Z9Z  C20  H8   single    0.970  0.020  1.090
 Z9Z  C21  H9   single    0.970  0.020  1.090
 Z9Z  C21  H10  single    0.970  0.020  1.090
 Z9Z  C27  H11  single    0.930  0.020  1.080
 Z9Z  C26  H12  single    0.930  0.020  1.080
 Z9Z  C25  H13  single    0.930  0.020  1.080
 Z9Z  C24  H14  single    0.930  0.020  1.080
 Z9Z  C23  H15  single    0.930  0.020  1.080
 Z9Z  C19  H16  single    0.970  0.020  1.090
 Z9Z  C19  H17  single    0.970  0.020  1.090
 Z9Z  C18  H18  single    0.970  0.020  1.090
 Z9Z  C18  H19  single    0.970  0.020  1.090
 Z9Z  C17  H20  single    0.970  0.020  1.090
 Z9Z  C39  H21  single    0.970  0.020  1.090
 Z9Z  C39  H22  single    0.970  0.020  1.090
 Z9Z  C45  H23  single    0.930  0.020  1.080
 Z9Z  C44  H24  single    0.930  0.020  1.080
 Z9Z  C43  H25  single    0.930  0.020  1.080
 Z9Z  C42  H26  single    0.930  0.020  1.080
 Z9Z  C41  H27  single    0.930  0.020  1.080
 Z9Z  N16  H28  single    0.890  0.020  1.040
 Z9Z  C13  H29  single    0.970  0.020  1.090
 Z9Z  C46  H30  single    0.970  0.020  1.090
 Z9Z  C48  H31  single    0.970  0.020  1.090
 Z9Z  C48  H32  single    0.970  0.020  1.090
 Z9Z  C48  H33  single    0.970  0.020  1.090
 Z9Z  C47  H34  single    0.970  0.020  1.090
 Z9Z  C47  H35  single    0.970  0.020  1.090
 Z9Z  C47  H36  single    0.970  0.020  1.090
 Z9Z  N12  H37  single    0.890  0.020  1.040
 Z9Z  C09  H38  single    0.970  0.020  1.090
 Z9Z  C09  H39  single    0.970  0.020  1.090
 Z9Z  C09  H40  single    0.970  0.020  1.090
 Z9Z  C07  H41  single    0.970  0.020  1.090
 Z9Z  C07  H42  single    0.970  0.020  1.090
 Z9Z  C49  H43  single    0.930  0.020  1.080
 Z9Z  C02  H44  single    0.970  0.020  1.090
 Z9Z  C03  H45  single    0.970  0.020  1.090
 Z9Z  C03  H46  single    0.970  0.020  1.090
 Z9Z  C03  H47  single    0.970  0.020  1.090
 Z9Z  C01  H48  single    0.970  0.020  1.090
 Z9Z  C01  H49  single    0.970  0.020  1.090
 Z9Z  C01  H50  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
 Z9Z  N28  C29  O31  110.62  3.000
 Z9Z  N28  C29  O30  125.84  3.000
 Z9Z  O31  C29  O30  123.51  3.000
 Z9Z  C32  O31  C29  116.48  3.000
 Z9Z  H2   C32  H1   108.01  3.000
 Z9Z  H2   C32  C33  110.89  3.000
 Z9Z  H1   C32  C33  110.50  3.000
 Z9Z  H2   C32  O31  110.43  3.000
 Z9Z  H1   C32  O31  110.28  3.000
 Z9Z  C33  C32  O31  106.75  3.000
 Z9Z  C34  C33  C38  117.54  3.000
 Z9Z  C38  C33  C32  120.54  3.000
 Z9Z  C34  C33  C32  121.90  3.000
 Z9Z  H3   C38  N37  116.38  3.000
 Z9Z  H3   C38  C33  119.66  3.000
 Z9Z  N37  C38  C33  123.96  3.000
 Z9Z  C36  N37  C38  117.74  3.000
 Z9Z  H4   C36  C35  120.16  3.000
 Z9Z  H4   C36  N37  116.60  3.000
 Z9Z  C35  C36  N37  123.24  3.000
 Z9Z  H5   C35  C34  121.26  3.000
 Z9Z  H5   C35  C36  120.31  3.000
 Z9Z  C34  C35  C36  118.43  3.000
 Z9Z  H6   C34  C35  120.46  3.000
 Z9Z  H6   C34  C33  120.44  3.000
 Z9Z  C35  C34  C33  119.09  3.000
 Z9Z  H7   N28  C20  116.54  3.000
 Z9Z  H7   N28  C29  117.10  3.000
 Z9Z  C20  N28  C29  122.48  3.000
 Z9Z  H8   C20  C19  108.68  3.000
 Z9Z  H8   C20  C21  108.45  3.000
 Z9Z  C19  C20  C21  111.19  3.000
 Z9Z  H8   C20  N28  107.08  3.000
 Z9Z  C21  C20  N28  110.67  3.000
 Z9Z  C19  C20  N28  110.63  3.000
 Z9Z  H10  C21  H9   106.81  3.000
 Z9Z  H10  C21  C22  110.54  3.000
 Z9Z  H9   C21  C22  110.10  3.000
 Z9Z  H10  C21  C20  108.28  3.000
 Z9Z  H9   C21  C20  108.77  3.000
 Z9Z  C22  C21  C20  112.15  3.000
 Z9Z  C23  C22  C27  118.41  3.000
 Z9Z  C27  C22  C21  120.75  3.000
 Z9Z  C23  C22  C21  120.75  3.000
 Z9Z  H11  C27  C26  119.51  3.000
 Z9Z  H11  C27  C22  119.56  3.000
 Z9Z  C26  C27  C22  120.92  3.000
 Z9Z  H12  C26  C25  120.12  3.000
 Z9Z  H12  C26  C27  119.79  3.000
 Z9Z  C25  C26  C27  120.09  3.000
 Z9Z  H13  C25  C24  120.22  3.000
 Z9Z  H13  C25  C26  120.27  3.000
 Z9Z  C24  C25  C26  119.51  3.000
 Z9Z  H14  C24  C23  119.81  3.000
 Z9Z  H14  C24  C25  120.06  3.000
 Z9Z  C23  C24  C25  120.13  3.000
 Z9Z  H15  C23  C24  119.64  3.000
 Z9Z  H15  C23  C22  119.44  3.000
 Z9Z  C24  C23  C22  120.92  3.000
 Z9Z  H17  C19  H16  106.09  3.000
 Z9Z  H17  C19  C18  109.79  3.000
 Z9Z  H16  C19  C18  109.76  3.000
 Z9Z  H17  C19  C20  109.52  3.000
 Z9Z  H16  C19  C20  108.16  3.000
 Z9Z  C18  C19  C20  113.25  3.000
 Z9Z  H19  C18  H18  106.17  3.000
 Z9Z  H19  C18  C17  109.40  3.000
 Z9Z  H18  C18  C17  108.32  3.000
 Z9Z  H19  C18  C19  109.73  3.000
 Z9Z  H18  C18  C19  109.91  3.000
 Z9Z  C17  C18  C19  113.07  3.000
 Z9Z  H20  C17  N16  106.90  3.000
 Z9Z  H20  C17  C39  108.37  3.000
 Z9Z  N16  C17  C39  110.27  3.000
 Z9Z  H20  C17  C18  108.99  3.000
 Z9Z  C39  C17  C18  111.58  3.000
 Z9Z  N16  C17  C18  110.58  3.000
 Z9Z  H22  C39  H21  107.08  3.000
 Z9Z  H22  C39  C40  110.19  3.000
 Z9Z  H21  C39  C40  111.07  3.000
 Z9Z  H22  C39  C17  108.85  3.000
 Z9Z  H21  C39  C17  108.29  3.000
 Z9Z  C40  C39  C17  111.24  3.000
 Z9Z  C41  C40  C45  118.40  3.000
 Z9Z  C45  C40  C39  121.10  3.000
 Z9Z  C41  C40  C39  120.22  3.000
 Z9Z  H23  C45  C44  119.63  3.000
 Z9Z  H23  C45  C40  119.54  3.000
 Z9Z  C44  C45  C40  120.82  3.000
 Z9Z  H24  C44  C43  120.06  3.000
 Z9Z  H24  C44  C45  119.78  3.000
 Z9Z  C43  C44  C45  120.14  3.000
 Z9Z  H25  C43  C42  120.03  3.000
 Z9Z  H25  C43  C44  120.36  3.000
 Z9Z  C42  C43  C44  119.61  3.000
 Z9Z  H26  C42  C41  119.92  3.000
 Z9Z  H26  C42  C43  120.12  3.000
 Z9Z  C41  C42  C43  119.95  3.000
 Z9Z  H27  C41  C42  119.42  3.000
 Z9Z  H27  C41  C40  119.53  3.000
 Z9Z  C42  C41  C40  121.04  3.000
 Z9Z  H28  N16  C14  117.26  3.000
 Z9Z  H28  N16  C17  116.25  3.000
 Z9Z  C14  N16  C17  123.58  3.000
 Z9Z  C13  C14  O15  121.33  3.000
 Z9Z  O15  C14  N16  123.91  3.000
 Z9Z  C13  C14  N16  114.71  3.000
 Z9Z  H29  C13  N12  108.34  3.000
 Z9Z  H29  C13  C46  107.82  3.000
 Z9Z  N12  C13  C46  113.15  3.000
 Z9Z  H29  C13  C14  108.75  3.000
 Z9Z  C46  C13  C14  110.56  3.000
 Z9Z  N12  C13  C14  108.13  3.000
 Z9Z  H30  C46  C47  107.55  3.000
 Z9Z  H30  C46  C48  108.30  3.000
 Z9Z  C47  C46  C48  110.88  3.000
 Z9Z  H30  C46  C13  106.53  3.000
 Z9Z  C47  C46  C13  110.74  3.000
 Z9Z  C48  C46  C13  112.59  3.000
 Z9Z  H33  C48  H32  107.22  3.000
 Z9Z  H33  C48  H31  108.02  3.000
 Z9Z  H32  C48  H31  107.49  3.000
 Z9Z  H33  C48  C46  112.48  3.000
 Z9Z  H32  C48  C46  110.26  3.000
 Z9Z  H31  C48  C46  111.16  3.000
 Z9Z  H36  C47  H35  107.50  3.000
 Z9Z  H36  C47  H34  107.84  3.000
 Z9Z  H35  C47  H34  107.95  3.000
 Z9Z  H36  C47  C46  111.43  3.000
 Z9Z  H35  C47  C46  110.18  3.000
 Z9Z  H34  C47  C46  111.78  3.000
 Z9Z  H37  N12  C10  119.65  3.000
 Z9Z  H37  N12  C13  114.38  3.000
 Z9Z  C10  N12  C13  122.20  3.000
 Z9Z  N08  C10  O11  121.89  3.000
 Z9Z  O11  C10  N12  122.43  3.000
 Z9Z  N08  C10  N12  115.61  3.000
 Z9Z  C07  N08  C09  117.87  3.000
 Z9Z  C09  N08  C10  122.57  3.000
 Z9Z  C07  N08  C10  118.14  3.000
 Z9Z  H40  C09  H39  106.85  3.000
 Z9Z  H40  C09  H38  108.79  3.000
 Z9Z  H39  C09  H38  107.53  3.000
 Z9Z  H40  C09  N08  111.47  3.000
 Z9Z  H39  C09  N08  108.86  3.000
 Z9Z  H38  C09  N08  113.08  3.000
 Z9Z  H42  C07  H41  107.06  3.000
 Z9Z  H42  C07  C06  109.14  3.000
 Z9Z  H41  C07  C06  109.74  3.000
 Z9Z  H42  C07  N08  107.93  3.000
 Z9Z  H41  C07  N08  109.14  3.000
 Z9Z  C06  C07  N08  113.61  3.000
 Z9Z  C49  C06  N05  114.77  3.000
 Z9Z  C49  C06  C07  125.44  3.000
 Z9Z  N05  C06  C07  119.80  3.000
 Z9Z  C04  N05  C06  112.18  3.000
 Z9Z  H43  C49  S50  121.84  3.000
 Z9Z  H43  C49  C06  128.13  3.000
 Z9Z  S50  C49  C06  110.03  3.000
 Z9Z  C04  S50  C49   89.50  3.000
 Z9Z  C02  C04  S50  121.45  3.000
 Z9Z  S50  C04  N05  113.52  3.000
 Z9Z  C02  C04  N05  125.02  3.000
 Z9Z  H44  C02  C01  108.58  3.000
 Z9Z  H44  C02  C03  108.55  3.000
 Z9Z  C01  C02  C03  111.26  3.000
 Z9Z  H44  C02  C04  105.44  3.000
 Z9Z  C01  C02  C04  111.45  3.000
 Z9Z  C03  C02  C04  111.32  3.000
 Z9Z  H47  C03  H46  107.72  3.000
 Z9Z  H47  C03  H45  108.03  3.000
 Z9Z  H46  C03  H45  107.66  3.000
 Z9Z  H47  C03  C02  111.57  3.000
 Z9Z  H46  C03  C02  110.22  3.000
 Z9Z  H45  C03  C02  111.47  3.000
 Z9Z  H50  C01  H49  108.03  3.000
 Z9Z  H50  C01  H48  107.52  3.000
 Z9Z  H49  C01  H48  108.00  3.000
 Z9Z  H50  C01  C02  110.09  3.000
 Z9Z  H49  C01  C02  111.51  3.000
 Z9Z  H48  C01  C02  111.54  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
 Z9Z  CONST_01  C36  C35  C34  C33     0.00   0.0  0
 Z9Z  CONST_02  C36  N37  C38  C33     0.00   0.0  0
 Z9Z  CONST_03  C35  C36  N37  C38     0.00   0.0  0
 Z9Z  CONST_04  C35  C34  C33  C38     0.00   0.0  0
 Z9Z  CONST_05  C34  C35  C36  N37     0.00   0.0  0
 Z9Z  CONST_06  C34  C33  C38  N37     0.00   0.0  0
 Z9Z  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 Z9Z  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 Z9Z  CONST_09  C24  C23  C22  C27     0.00   0.0  0
 Z9Z  CONST_10  C24  C25  C26  C27     0.00   0.0  0
 Z9Z  CONST_11  C23  C24  C25  C26     0.00   0.0  0
 Z9Z  CONST_12  C23  C22  C27  C26     0.00   0.0  0
 Z9Z  CONST_13  C43  C42  C41  C40     0.00   0.0  0
 Z9Z  CONST_14  C43  C44  C45  C40     0.00   0.0  0
 Z9Z  CONST_15  C42  C43  C44  C45     0.00   0.0  0
 Z9Z  CONST_16  C42  C41  C40  C45     0.00   0.0  0
 Z9Z  CONST_17  C41  C42  C43  C44     0.00   0.0  0
 Z9Z  CONST_18  C41  C40  C45  C44     0.00   0.0  0
 Z9Z  CONST_19  S50  C04  N05  C06     0.00   0.0  0
 Z9Z  CONST_20  C04  S50  C49  C06     0.00   0.0  0
 Z9Z  CONST_21  S50  C49  C06  N05     0.00   0.0  0
 Z9Z  CONST_22  C49  S50  C04  N05     0.00   0.0  0
 Z9Z  CONST_23  C04  N05  C06  C49     0.00   0.0  0
 Z9Z  CONST_24  C35  C34  C33  C32   180.00   0.0  0
 Z9Z  CONST_25  N37  C38  C33  C32   180.00   0.0  0
 Z9Z  CONST_26  C24  C23  C22  C21   180.00   0.0  0
 Z9Z  CONST_27  C26  C27  C22  C21   180.00   0.0  0
 Z9Z  CONST_28  C42  C41  C40  C39   180.00   0.0  0
 Z9Z  CONST_29  C44  C45  C40  C39   180.00   0.0  0
 Z9Z  CONST_30  C04  N05  C06  C07   180.00   0.0  0
 Z9Z  CONST_31  S50  C49  C06  C07   180.00   0.0  0
 Z9Z  CONST_32  C02  C04  N05  C06   180.00   0.0  0
 Z9Z  CONST_33  C02  C04  S50  C49   180.00   0.0  0
 Z9Z  CONST_34  H5   C35  C34  C33   180.00   0.0  0
 Z9Z  CONST_35  H4   C36  N37  C38   180.00   0.0  0
 Z9Z  CONST_36  H6   C34  C33  C38   180.00   0.0  0
 Z9Z  CONST_37  H3   C38  N37  C36   180.00   0.0  0
 Z9Z  CONST_38  H14  C24  C23  C22   180.00   0.0  0
 Z9Z  CONST_39  H12  C26  C27  C22   180.00   0.0  0
 Z9Z  CONST_40  H15  C23  C22  C27   180.00   0.0  0
 Z9Z  CONST_41  H13  C25  C26  C27   180.00   0.0  0
 Z9Z  CONST_42  H11  C27  C26  C25   180.00   0.0  0
 Z9Z  CONST_43  H26  C42  C41  C40   180.00   0.0  0
 Z9Z  CONST_44  H24  C44  C45  C40   180.00   0.0  0
 Z9Z  CONST_45  H25  C43  C44  C45   180.00   0.0  0
 Z9Z  CONST_46  H27  C41  C40  C45   180.00   0.0  0
 Z9Z  CONST_47  H23  C45  C44  C43   180.00   0.0  0
 Z9Z  CONST_48  H43  C49  C06  N05   180.00   0.0  0
 Z9Z  CONST_49  C13  C14  N16  C17   180.00   0.0  0
 Z9Z  CONST_50  O15  C14  N16  C17     0.00   0.0  0
 Z9Z  CONST_51  O11  C10  N12  C13     0.00   0.0  0
 Z9Z  CONST_52  C07  N08  C10  O11     0.00   0.0  0
 Z9Z  CONST_53  C09  N08  C10  O11   180.00   0.0  0
 Z9Z  CONST_54  N08  C10  N12  C13   180.00   0.0  0
 Z9Z  CONST_55  C07  N08  C10  N12   180.00   0.0  0
 Z9Z  CONST_56  C09  N08  C10  N12     0.00   0.0  0
 Z9Z  CONST_57  H28  N16  C14  O15   180.00   0.0  0
 Z9Z  CONST_58  H37  N12  C10  O11   180.00   0.0  0
 Z9Z  Var_01    C34  C33  C32  O31   -85.90  30.0  2
 Z9Z  Var_02    C23  C22  C21  C20   -85.91  30.0  2
 Z9Z  Var_03    C41  C40  C39  C17   -89.24  30.0  2
 Z9Z  Var_04    N05  C06  C07  N08   -78.36  30.0  2
 Z9Z  Var_05    C03  C02  C04  N05   113.88  30.0  2
 Z9Z  Var_06    C33  C32  O31  C29  -172.16  30.0  3
 Z9Z  Var_07    C06  C07  N08  C10   -88.35  30.0  1
 Z9Z  Var_08    H45  C03  C02  C04    63.08  30.0  3
 Z9Z  Var_09    H48  C01  C02  C04   -64.41  30.0  3
 Z9Z  Var_10    C20  N28  C29  O30    17.65  30.0  2
 Z9Z  Var_11    N28  C29  O31  C32   177.21  30.0  3
 Z9Z  Var_12    C17  C18  C19  C20   178.26  30.0  1
 Z9Z  Var_13    H31  C48  C46  C13    56.21  30.0  3
 Z9Z  Var_14    H34  C47  C46  C13    52.76  30.0  3
 Z9Z  Var_15    H38  C09  N08  C10    68.30  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
 Z9Z  chir_01  C20  N28  C19  C21  positiv
 Z9Z  chir_02  C17  N16  C39  C18  positiv
 Z9Z  chir_03  C13  N12  C46  C14  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
 Z9Z  plan-1  C07  0.020
 Z9Z  plan-1  C06  0.020
 Z9Z  plan-1  N05  0.020
 Z9Z  plan-1  C49  0.020
 Z9Z  plan-1  S50  0.020
 Z9Z  plan-1  C04  0.020
 Z9Z  plan-1  C02  0.020
 Z9Z  plan-1  H43  0.020
 Z9Z  plan-2  O30  0.020
 Z9Z  plan-2  C29  0.020
 Z9Z  plan-2  O31  0.020
 Z9Z  plan-2  N28  0.020
 Z9Z  plan-3  C32  0.020
 Z9Z  plan-3  C33  0.020
 Z9Z  plan-3  C38  0.020
 Z9Z  plan-3  N37  0.020
 Z9Z  plan-3  C36  0.020
 Z9Z  plan-3  C35  0.020
 Z9Z  plan-3  C34  0.020
 Z9Z  plan-3  H3   0.020
 Z9Z  plan-3  H4   0.020
 Z9Z  plan-3  H5   0.020
 Z9Z  plan-3  H6   0.020
 Z9Z  plan-4  C21  0.020
 Z9Z  plan-4  C22  0.020
 Z9Z  plan-4  C27  0.020
 Z9Z  plan-4  C26  0.020
 Z9Z  plan-4  C25  0.020
 Z9Z  plan-4  C24  0.020
 Z9Z  plan-4  C23  0.020
 Z9Z  plan-4  H11  0.020
 Z9Z  plan-4  H12  0.020
 Z9Z  plan-4  H13  0.020
 Z9Z  plan-4  H14  0.020
 Z9Z  plan-4  H15  0.020
 Z9Z  plan-5  C39  0.020
 Z9Z  plan-5  C40  0.020
 Z9Z  plan-5  C45  0.020
 Z9Z  plan-5  C44  0.020
 Z9Z  plan-5  C43  0.020
 Z9Z  plan-5  C42  0.020
 Z9Z  plan-5  C41  0.020
 Z9Z  plan-5  H23  0.020
 Z9Z  plan-5  H24  0.020
 Z9Z  plan-5  H25  0.020
 Z9Z  plan-5  H26  0.020
 Z9Z  plan-5  H27  0.020
 Z9Z  plan-6  C17  0.020
 Z9Z  plan-6  N16  0.020
 Z9Z  plan-6  C14  0.020
 Z9Z  plan-6  O15  0.020
 Z9Z  plan-6  C13  0.020
 Z9Z  plan-6  H28  0.020
 Z9Z  plan-7  C13  0.020
 Z9Z  plan-7  N12  0.020
 Z9Z  plan-7  C10  0.020
 Z9Z  plan-7  O11  0.020
 Z9Z  plan-7  N08  0.020
 Z9Z  plan-7  C09  0.020
 Z9Z  plan-7  C07  0.020
 Z9Z  plan-7  H37  0.020

