# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 08:52:15 2022
#   Inital geometry file: a 213 line input string
#   Ligand name: (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N=C(O[C@H]1c2ccccc2)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6
#
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
 UJ7  UJ7  (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide  ligand  93  44  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UJ7
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
 UJ7  N1   N  NT    0  -0.506   3.0833   -4.6176  12.2966
 UJ7  C2   C  CH2   0  -0.373   1.8911   -5.1251  12.9356
 UJ7  C3   C  CH2   0  -0.245   3.1774   -4.8093  10.8586
 UJ7  C4   C  CH1   0  -0.198   0.6315   -4.6454  12.2112
 UJ7  C10  C  CH2   0  -0.382  -0.6382   -1.3892  13.6939
 UJ7  C11  C  CR5   0  -0.140  -1.6208   -0.7582  12.7549
 UJ7  S12  S  S2    0   0.216  -1.1958   -0.3177  11.1437
 UJ7  C14  C  CR15  0  -0.180  -3.5956    0.1153  11.8907
 UJ7  C15  C  CR15  0  -0.234  -2.9294   -0.4667  13.0038
 UJ7  C17  C  CH1   0  -0.215  -0.3531   -4.8842   8.5200
 UJ7  C19  C  CH2   0  -0.414  -1.4846   -5.8646   8.1996
 UJ7  N20  N  NH1   0  -0.595  -0.5825   -3.6480   7.7936
 UJ7  C21  C  CH1   0  -0.059   0.3659   -2.5678   8.0446
 UJ7  C22  C  CH2   0  -0.447  -0.2010   -1.2650   7.4890
 UJ7  C24  C  CH2   0  -0.425   2.1310   -0.3757   7.1383
 UJ7  C25  C  CH2   0  -0.436   2.6906   -1.6905   7.6680
 UJ7  C26  C  CH2   0  -0.435   1.7278   -2.8472   7.4157
 UJ7  C28  C  CH2   0  -0.410  -2.7130   -7.9970   8.6471
 UJ7  C31  C  CH2   0  -0.427  -0.2012   -9.4362   9.1083
 UJ7  C35  C  CR15  0  -0.054   4.6235   -2.4386  14.5491
 UJ7  C36  C  CR15  0  -0.122   5.4036   -2.1472  13.2222
 UJ7  C38  C  CH3   0  -0.668   6.9154   -2.2641  13.3034
 UJ7  C39  C  CR6   0   0.109   5.4353   -3.0159  15.6738
 UJ7  C40  C  CR16  0  -0.310   5.7015   -4.3789  15.7725
 UJ7  C42  C  CR16  0  -0.264   7.0422   -3.9982  17.7376
 UJ7  C5   C  CH2   0  -0.378   1.9727   -5.5866  10.3606
 UJ7  N6   N  NT    0  -0.458   0.7372   -4.9578  10.7941
 UJ7  C7   C  C     0   0.585   0.4804   -3.1387  12.4136
 UJ7  O9   O  O     0  -0.480   1.1516   -2.3358  11.7838
 UJ7  C13  C  CR15  0  -0.472  -2.7764    0.2568  10.8134
 UJ7  C16  C  C     0   0.567  -0.3305   -4.6315  10.0321
 UJ7  O18  O  O     0  -0.496  -1.3074   -4.1038  10.5521
 UJ7  C23  C  CH2   0  -0.436   0.7501   -0.0955   7.7214
 UJ7  C27  C  CH1   0  -0.248  -1.4152   -7.2252   8.8914
 UJ7  C29  C  CH2   0  -0.430  -2.7018   -9.3676   9.3154
 UJ7  C30  C  CH2   0  -0.427  -1.5017  -10.1926   8.8648
 UJ7  C32  C  CH2   0  -0.425  -0.2200   -8.0646   8.4389
 UJ7  C33  C  CR5   0   0.747   3.8732   -3.6759  12.8484
 UJ7  O34  O  O     0  -0.498   3.6154   -3.3646  14.1328
 UJ7  N37  N  N     0  -0.509   4.8389   -3.0845  12.2668
 UJ7  C41  C  CR16  0  -0.238   6.5003   -4.8656  16.7983
 UJ7  C43  C  CR16  0  -0.241   6.7765   -2.6385  17.6480
 UJ7  C44  C  CR16  0  -0.297   5.9736   -2.1542  16.6247
 UJ7  H1   H  HCH2  0   0.300   1.8458   -4.8134  13.9755
 UJ7  H2   H  HCH2  0   0.285   1.9056   -6.2176  12.9453
 UJ7  H3   H  HCH2  0   0.249   4.0866   -5.3547  10.5950
 UJ7  H4   H  HCH2  0   0.244   3.2160   -3.8412  10.3530
 UJ7  H5   H  HCH1  0   0.288  -0.2234   -5.1710  12.6487
 UJ7  H6   H  HNH1  0   0.404  -0.9977   -3.4660  13.7665
 UJ7  H7   H  HCH2  0   0.271   0.3016   -0.8374  13.7091
 UJ7  H8   H  HCH2  0   0.283  -1.0482   -1.3446  14.7022
 UJ7  H9   H  HCR5  0   0.262  -4.6344    0.4130  11.8952
 UJ7  H10  H  HCR5  0   0.262  -3.3999   -0.6598  13.9586
 UJ7  H11  H  HCH1  0   0.247   0.5819   -5.3136   8.1640
 UJ7  H12  H  HCH2  0   0.224  -2.4328   -5.3849   8.4636
 UJ7  H13  H  HCH2  0   0.232  -1.4997   -6.0122   7.1157
 UJ7  H14  H  HNH1  0   0.339  -1.5126   -3.3143   8.0245
 UJ7  H16  H  HCH1  0   0.203   0.5290   -2.4122   9.1237
 UJ7  H17  H  HCH2  0   0.226  -1.1695   -1.0557   7.9557
 UJ7  H18  H  HCH2  0   0.214  -0.3857   -1.3869   6.4158
 UJ7  H19  H  HCH2  0   0.208   2.0598   -0.4277   6.0465
 UJ7  H20  H  HCH2  0   0.225   2.8120    0.4477   7.3670
 UJ7  H21  H  HCH2  0   0.227   3.6590   -1.9049   7.2102
 UJ7  H22  H  HCH2  0   0.212   2.8699   -1.6015   8.7456
 UJ7  H23  H  HCH2  0   0.231   2.1615   -3.7699   7.8105
 UJ7  H24  H  HCH2  0   0.211   1.5970   -2.9981   6.3384
 UJ7  H25  H  HCH2  0   0.224  -3.5635   -7.4109   9.0070
 UJ7  H26  H  HCH2  0   0.206  -2.8554   -8.1201   7.5665
 UJ7  H27  H  HCH2  0   0.224   0.6508  -10.0162   8.7455
 UJ7  H28  H  HCH2  0   0.208  -0.0527   -9.3077  10.1862
 UJ7  H29  H  HCR5  0   0.266   4.1217   -1.5340  14.8995
 UJ7  H30  H  HCR5  0   0.233   5.1690   -1.1241  12.9070
 UJ7  H31  H  HCH3  0   0.228   7.3322   -1.5537  14.0181
 UJ7  H32  H  HCH3  0   0.225   7.2312   -3.2657  13.5959
 UJ7  H33  H  HCH3  0   0.237   7.3489   -2.0444  12.3275
 UJ7  H34  H  HCR6  0   0.253   5.2878   -5.0746  15.0533
 UJ7  H35  H  HCR6  0   0.254   7.6638   -4.3806  18.5369
 UJ7  H36  H  HCH2  0   0.267   2.0092   -6.6247  10.7017
 UJ7  H37  H  HCH2  0   0.286   2.0301   -5.6170   9.2779
 UJ7  H38  H  HCR5  0   0.290  -3.0186    0.6636   9.8432
 UJ7  H39  H  HCH2  0   0.227   0.3305    0.8165   7.2906
 UJ7  H40  H  HCH2  0   0.211   0.8430    0.0852   8.7975
 UJ7  H41  H  HCH1  0   0.217  -1.3300   -7.0726   9.9765
 UJ7  H42  H  HCH2  0   0.207  -2.6625   -9.2368  10.4023
 UJ7  H43  H  HCH2  0   0.224  -3.6328   -9.8975   9.0998
 UJ7  H44  H  HCH2  0   0.206  -1.5961  -10.4137   7.7959
 UJ7  H45  H  HCH2  0   0.223  -1.4852  -11.1552   9.3817
 UJ7  H46  H  HCH2  0   0.209  -0.2704   -8.1918   7.3508
 UJ7  H47  H  HCH2  0   0.232   0.7205   -7.5496   8.6460
 UJ7  H48  H  HCR6  0   0.255   6.6992   -5.9277  16.8635
 UJ7  H49  H  HCR6  0   0.254   7.1872   -1.9546  18.3795
 UJ7  H50  H  HCR6  0   0.252   5.7634   -1.0924  16.5646
 UJ7  N8   N  NH1   0  -0.615  -0.3652   -2.7778  13.3900

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
 UJ7  C22  C23  single    1.525  0.020  1.525
 UJ7  C22  C21  single    1.526  0.020  1.526
 UJ7  C24  C23  single    1.525  0.020  1.525
 UJ7  C24  C25  single    1.524  0.020  1.524
 UJ7  N20  C21  single    1.459  0.020  1.459
 UJ7  N20  C17  single    1.452  0.020  1.452
 UJ7  C26  C21  single    1.526  0.020  1.526
 UJ7  C26  C25  single    1.526  0.020  1.526
 UJ7  C19  C17  single    1.531  0.020  1.531
 UJ7  C19  C27  single    1.528  0.020  1.528
 UJ7  C17  C16  single    1.533  0.020  1.533
 UJ7  C32  C27  single    1.529  0.020  1.529
 UJ7  C32  C31  single    1.526  0.020  1.526
 UJ7  C28  C27  single    1.530  0.020  1.530
 UJ7  C28  C29  single    1.525  0.020  1.525
 UJ7  C31  C30  single    1.524  0.020  1.524
 UJ7  C30  C29  single    1.525  0.020  1.525
 UJ7  C16  O18  double    1.226  0.020  1.226
 UJ7  C16  N6   single    1.352  0.020  1.352
 UJ7  C13  S12  aromatic  1.714  0.020  1.714
 UJ7  C13  C14  aromatic  1.361  0.020  1.361
 UJ7  C5   N6   single    1.452  0.020  1.452
 UJ7  C5   C3   single    1.518  0.020  1.518
 UJ7  S12  C11  aromatic  1.724  0.020  1.724
 UJ7  N6   C4   single    1.455  0.020  1.455
 UJ7  C3   N1   single    1.454  0.020  1.454
 UJ7  C14  C15  aromatic  1.422  0.020  1.422
 UJ7  O9   C7   double    1.221  0.020  1.221
 UJ7  C4   C7   single    1.528  0.020  1.528
 UJ7  C4   C2   single    1.530  0.020  1.530
 UJ7  C7   N8   single    1.341  0.020  1.341
 UJ7  C11  C15  aromatic  1.364  0.020  1.364
 UJ7  C11  C10  single    1.498  0.020  1.498
 UJ7  N1   C2   single    1.445  0.020  1.445
 UJ7  N1   C33  single    1.347  0.020  1.347
 UJ7  N37  C33  double    1.273  0.020  1.273
 UJ7  N37  C36  single    1.453  0.020  1.453
 UJ7  C33  O34  single    1.347  0.020  1.347
 UJ7  N8   C10  single    1.447  0.020  1.447
 UJ7  C38  C36  single    1.519  0.020  1.519
 UJ7  C36  C35  single    1.567  0.020  1.567
 UJ7  O34  C35  single    1.431  0.020  1.431
 UJ7  C35  C39  single    1.502  0.020  1.502
 UJ7  C40  C39  aromatic  1.392  0.020  1.392
 UJ7  C40  C41  aromatic  1.388  0.020  1.388
 UJ7  C39  C44  aromatic  1.392  0.020  1.392
 UJ7  C41  C42  aromatic  1.389  0.020  1.389
 UJ7  C44  C43  aromatic  1.388  0.020  1.388
 UJ7  C42  C43  aromatic  1.388  0.020  1.388
 UJ7  C2   H1   single    0.970  0.020  1.090
 UJ7  C2   H2   single    0.970  0.020  1.090
 UJ7  C3   H3   single    0.970  0.020  1.090
 UJ7  C3   H4   single    0.970  0.020  1.090
 UJ7  C4   H5   single    0.970  0.020  1.090
 UJ7  N8   H6   single    0.860  0.020  1.020
 UJ7  C10  H7   single    0.970  0.020  1.090
 UJ7  C10  H8   single    0.970  0.020  1.090
 UJ7  C14  H9   single    0.930  0.020  1.080
 UJ7  C15  H10  single    0.930  0.020  1.080
 UJ7  C17  H11  single    0.970  0.020  1.090
 UJ7  C19  H12  single    0.970  0.020  1.090
 UJ7  C19  H13  single    0.970  0.020  1.090
 UJ7  N20  H14  single    0.890  0.020  1.040
 UJ7  C21  H16  single    0.970  0.020  1.090
 UJ7  C22  H17  single    0.970  0.020  1.090
 UJ7  C22  H18  single    0.970  0.020  1.090
 UJ7  C24  H19  single    0.970  0.020  1.090
 UJ7  C24  H20  single    0.970  0.020  1.090
 UJ7  C25  H21  single    0.970  0.020  1.090
 UJ7  C25  H22  single    0.970  0.020  1.090
 UJ7  C26  H23  single    0.970  0.020  1.090
 UJ7  C26  H24  single    0.970  0.020  1.090
 UJ7  C28  H25  single    0.970  0.020  1.090
 UJ7  C28  H26  single    0.970  0.020  1.090
 UJ7  C31  H27  single    0.970  0.020  1.090
 UJ7  C31  H28  single    0.970  0.020  1.090
 UJ7  C35  H29  single    0.970  0.020  1.090
 UJ7  C36  H30  single    0.970  0.020  1.090
 UJ7  C38  H31  single    0.970  0.020  1.090
 UJ7  C38  H32  single    0.970  0.020  1.090
 UJ7  C38  H33  single    0.970  0.020  1.090
 UJ7  C40  H34  single    0.930  0.020  1.080
 UJ7  C42  H35  single    0.930  0.020  1.080
 UJ7  C5   H36  single    0.970  0.020  1.090
 UJ7  C5   H37  single    0.970  0.020  1.090
 UJ7  C13  H38  single    0.930  0.020  1.080
 UJ7  C23  H39  single    0.970  0.020  1.090
 UJ7  C23  H40  single    0.970  0.020  1.090
 UJ7  C27  H41  single    0.970  0.020  1.090
 UJ7  C29  H42  single    0.970  0.020  1.090
 UJ7  C29  H43  single    0.970  0.020  1.090
 UJ7  C30  H44  single    0.970  0.020  1.090
 UJ7  C30  H45  single    0.970  0.020  1.090
 UJ7  C32  H46  single    0.970  0.020  1.090
 UJ7  C32  H47  single    0.970  0.020  1.090
 UJ7  C41  H48  single    0.930  0.020  1.080
 UJ7  C43  H49  single    0.930  0.020  1.080
 UJ7  C44  H50  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
 UJ7  C33  N1   C3   117.34  3.000
 UJ7  C33  N1   C2   123.24  3.000
 UJ7  C3   N1   C2   116.40  3.000
 UJ7  H2   C2   H1   106.19  3.000
 UJ7  H2   C2   C4   109.18  3.000
 UJ7  H1   C2   C4   109.20  3.000
 UJ7  H2   C2   N1   110.13  3.000
 UJ7  H1   C2   N1   110.92  3.000
 UJ7  C4   C2   N1   111.09  3.000
 UJ7  H4   C3   H3   107.53  3.000
 UJ7  H4   C3   C5   109.26  3.000
 UJ7  H3   C3   C5   109.01  3.000
 UJ7  H4   C3   N1   110.07  3.000
 UJ7  H3   C3   N1   111.00  3.000
 UJ7  C5   C3   N1   109.92  3.000
 UJ7  H5   C4   C7   110.08  3.000
 UJ7  H5   C4   N6   110.05  3.000
 UJ7  C7   C4   N6   110.37  3.000
 UJ7  H5   C4   C2   107.64  3.000
 UJ7  C7   C4   C2   109.14  3.000
 UJ7  N6   C4   C2   109.51  3.000
 UJ7  H8   C10  H7   106.91  3.000
 UJ7  H8   C10  C11  108.42  3.000
 UJ7  H7   C10  C11  111.16  3.000
 UJ7  H8   C10  N8   107.73  3.000
 UJ7  H7   C10  N8   109.02  3.000
 UJ7  C11  C10  N8   113.33  3.000
 UJ7  C15  C11  S12  110.65  3.000
 UJ7  C15  C11  C10  127.22  3.000
 UJ7  S12  C11  C10  122.12  3.000
 UJ7  C13  S12  C11   92.20  3.000
 UJ7  H9   C14  C13  123.60  3.000
 UJ7  H9   C14  C15  124.05  3.000
 UJ7  C13  C14  C15  112.35  3.000
 UJ7  H10  C15  C14  124.07  3.000
 UJ7  H10  C15  C11  122.71  3.000
 UJ7  C14  C15  C11  113.22  3.000
 UJ7  H11  C17  C16  112.02  3.000
 UJ7  H11  C17  N20  107.93  3.000
 UJ7  C16  C17  N20  110.82  3.000
 UJ7  H11  C17  C19  108.28  3.000
 UJ7  C16  C17  C19  108.83  3.000
 UJ7  N20  C17  C19  108.89  3.000
 UJ7  H13  C19  H12  106.62  3.000
 UJ7  H13  C19  C27  109.21  3.000
 UJ7  H12  C19  C27  108.68  3.000
 UJ7  H13  C19  C17  107.69  3.000
 UJ7  H12  C19  C17  108.00  3.000
 UJ7  C27  C19  C17  116.23  3.000
 UJ7  H14  N20  C21  108.25  3.000
 UJ7  H14  N20  C17  108.11  3.000
 UJ7  C21  N20  C17  116.20  3.000
 UJ7  H16  C21  C26  107.30  3.000
 UJ7  H16  C21  C22  106.91  3.000
 UJ7  C26  C21  C22  109.76  3.000
 UJ7  H16  C21  N20  111.65  3.000
 UJ7  C26  C21  N20  111.94  3.000
 UJ7  C22  C21  N20  109.15  3.000
 UJ7  H18  C22  H17  106.83  3.000
 UJ7  H18  C22  C23  109.86  3.000
 UJ7  H17  C22  C23  109.88  3.000
 UJ7  H18  C22  C21  108.92  3.000
 UJ7  H17  C22  C21  109.67  3.000
 UJ7  C23  C22  C21  111.56  3.000
 UJ7  H20  C24  H19  106.55  3.000
 UJ7  H20  C24  C23  110.23  3.000
 UJ7  H19  C24  C23  109.33  3.000
 UJ7  H20  C24  C25  110.39  3.000
 UJ7  H19  C24  C25  109.23  3.000
 UJ7  C23  C24  C25  110.99  3.000
 UJ7  H22  C25  H21  106.44  3.000
 UJ7  H22  C25  C26  109.11  3.000
 UJ7  H21  C25  C26  109.95  3.000
 UJ7  H22  C25  C24  109.37  3.000
 UJ7  H21  C25  C24  110.43  3.000
 UJ7  C26  C25  C24  111.39  3.000
 UJ7  H24  C26  H23  106.64  3.000
 UJ7  H24  C26  C25  110.02  3.000
 UJ7  H23  C26  C25  109.25  3.000
 UJ7  H24  C26  C21  108.90  3.000
 UJ7  H23  C26  C21  111.09  3.000
 UJ7  C25  C26  C21  110.86  3.000
 UJ7  H26  C28  H25  106.46  3.000
 UJ7  H26  C28  C29  109.38  3.000
 UJ7  H25  C28  C29  110.06  3.000
 UJ7  H26  C28  C27  108.92  3.000
 UJ7  H25  C28  C27  109.68  3.000
 UJ7  C29  C28  C27  112.17  3.000
 UJ7  H28  C31  H27  106.45  3.000
 UJ7  H28  C31  C32  109.13  3.000
 UJ7  H27  C31  C32  109.94  3.000
 UJ7  H28  C31  C30  109.33  3.000
 UJ7  H27  C31  C30  110.42  3.000
 UJ7  C32  C31  C30  111.43  3.000
 UJ7  H29  C35  O34  107.80  3.000
 UJ7  H29  C35  C39  109.04  3.000
 UJ7  O34  C35  C39  110.48  3.000
 UJ7  H29  C35  C36  110.27  3.000
 UJ7  C39  C35  C36  115.88  3.000
 UJ7  O34  C35  C36  102.99  3.000
 UJ7  H30  C36  N37  109.27  3.000
 UJ7  H30  C36  C38  107.48  3.000
 UJ7  N37  C36  C38  111.87  3.000
 UJ7  H30  C36  C35  108.10  3.000
 UJ7  C38  C36  C35  115.85  3.000
 UJ7  N37  C36  C35  104.10  3.000
 UJ7  H33  C38  H32  108.07  3.000
 UJ7  H33  C38  H31  107.66  3.000
 UJ7  H32  C38  H31  108.18  3.000
 UJ7  H33  C38  C36  109.41  3.000
 UJ7  H32  C38  C36  111.93  3.000
 UJ7  H31  C38  C36  111.43  3.000
 UJ7  C44  C39  C40  118.93  3.000
 UJ7  C44  C39  C35  118.86  3.000
 UJ7  C40  C39  C35  122.18  3.000
 UJ7  H34  C40  C41  119.04  3.000
 UJ7  H34  C40  C39  120.59  3.000
 UJ7  C41  C40  C39  120.37  3.000
 UJ7  H35  C42  C43  120.24  3.000
 UJ7  H35  C42  C41  120.20  3.000
 UJ7  C43  C42  C41  119.56  3.000
 UJ7  H37  C5   H36  106.44  3.000
 UJ7  H37  C5   N6   110.80  3.000
 UJ7  H36  C5   N6   110.26  3.000
 UJ7  H37  C5   C3   107.45  3.000
 UJ7  H36  C5   C3   110.94  3.000
 UJ7  N6   C5   C3   110.83  3.000
 UJ7  C16  N6   C5   127.46  3.000
 UJ7  C5   N6   C4   116.45  3.000
 UJ7  C16  N6   C4   116.09  3.000
 UJ7  O9   C7   N8   123.03  3.000
 UJ7  N8   C7   C4   115.10  3.000
 UJ7  O9   C7   C4   121.71  3.000
 UJ7  H38  C13  C14  127.99  3.000
 UJ7  H38  C13  S12  120.43  3.000
 UJ7  C14  C13  S12  111.57  3.000
 UJ7  O18  C16  N6   119.62  3.000
 UJ7  N6   C16  C17  121.85  3.000
 UJ7  O18  C16  C17  118.52  3.000
 UJ7  H40  C23  H39  106.40  3.000
 UJ7  H40  C23  C24  109.22  3.000
 UJ7  H39  C23  C24  110.51  3.000
 UJ7  H40  C23  C22  109.22  3.000
 UJ7  H39  C23  C22  109.91  3.000
 UJ7  C24  C23  C22  111.44  3.000
 UJ7  H41  C27  C32  107.92  3.000
 UJ7  H41  C27  C28  107.07  3.000
 UJ7  C32  C27  C28  109.81  3.000
 UJ7  H41  C27  C19  109.08  3.000
 UJ7  C28  C27  C19  109.79  3.000
 UJ7  C32  C27  C19  112.98  3.000
 UJ7  H43  C29  H42  106.51  3.000
 UJ7  H43  C29  C30  110.48  3.000
 UJ7  H42  C29  C30  109.25  3.000
 UJ7  H43  C29  C28  110.07  3.000
 UJ7  H42  C29  C28  109.14  3.000
 UJ7  C30  C29  C28  111.26  3.000
 UJ7  H45  C30  H44  106.56  3.000
 UJ7  H45  C30  C29  110.41  3.000
 UJ7  H44  C30  C29  109.25  3.000
 UJ7  H45  C30  C31  110.41  3.000
 UJ7  H44  C30  C31  109.24  3.000
 UJ7  C29  C30  C31  110.85  3.000
 UJ7  H47  C32  H46  106.41  3.000
 UJ7  H47  C32  C27  110.99  3.000
 UJ7  H46  C32  C27  108.74  3.000
 UJ7  H47  C32  C31  109.27  3.000
 UJ7  H46  C32  C31  109.36  3.000
 UJ7  C27  C32  C31  111.91  3.000
 UJ7  N37  C33  O34  118.26  3.000
 UJ7  O34  C33  N1   116.11  3.000
 UJ7  N37  C33  N1   125.62  3.000
 UJ7  C33  O34  C35  107.00  3.000
 UJ7  C33  N37  C36  107.11  3.000
 UJ7  H48  C41  C42  120.02  3.000
 UJ7  H48  C41  C40  119.62  3.000
 UJ7  C42  C41  C40  120.36  3.000
 UJ7  H49  C43  C44  119.82  3.000
 UJ7  H49  C43  C42  120.17  3.000
 UJ7  C44  C43  C42  120.01  3.000
 UJ7  H50  C44  C43  119.66  3.000
 UJ7  H50  C44  C39  119.57  3.000
 UJ7  C43  C44  C39  120.77  3.000
 UJ7  H6   N8   C7   118.95  3.000
 UJ7  H6   N8   C10  117.28  3.000
 UJ7  C7   N8   C10  122.00  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
 UJ7  CONST_01  C14  C13  S12  C11    0.00   0.0  0
 UJ7  CONST_02  C13  C14  C15  C11    0.00   0.0  0
 UJ7  CONST_03  C15  C14  C13  S12    0.00   0.0  0
 UJ7  CONST_04  C14  C15  C11  S12    0.00   0.0  0
 UJ7  CONST_05  C13  S12  C11  C15    0.00   0.0  0
 UJ7  CONST_06  C42  C41  C40  C39    0.00   0.0  0
 UJ7  CONST_07  C42  C43  C44  C39    0.00   0.0  0
 UJ7  CONST_08  C43  C44  C39  C40    0.00   0.0  0
 UJ7  CONST_09  C43  C42  C41  C40    0.00   0.0  0
 UJ7  CONST_10  C44  C39  C40  C41    0.00   0.0  0
 UJ7  CONST_11  C44  C43  C42  C41    0.00   0.0  0
 UJ7  CONST_12  C41  C40  C39  C35  180.00   0.0  0
 UJ7  CONST_13  C43  C44  C39  C35  180.00   0.0  0
 UJ7  CONST_14  C36  N37  C33  N1   180.00   0.0  0
 UJ7  CONST_15  N37  C33  N1   C2   180.00   0.0  0
 UJ7  CONST_16  O34  C33  N1   C2     0.00   0.0  0
 UJ7  CONST_17  N37  C33  N1   C3     0.00   0.0  0
 UJ7  CONST_18  O34  C33  N1   C3   180.00   0.0  0
 UJ7  CONST_19  O34  C33  N37  C36    0.00   0.0  0
 UJ7  CONST_20  C13  S12  C11  C10  180.00   0.0  0
 UJ7  CONST_21  C14  C15  C11  C10  180.00   0.0  0
 UJ7  CONST_22  H38  C13  S12  C11  180.00   0.0  0
 UJ7  CONST_23  H9   C14  C15  C11  180.00   0.0  0
 UJ7  CONST_24  H10  C15  C11  S12  180.00   0.0  0
 UJ7  CONST_25  H34  C40  C39  C35    0.00   0.0  0
 UJ7  CONST_26  H50  C44  C39  C35    0.00   0.0  0
 UJ7  CONST_27  H48  C41  C40  C39  180.00   0.0  0
 UJ7  CONST_28  H49  C43  C44  C39  180.00   0.0  0
 UJ7  CONST_29  H35  C42  C41  C40  180.00   0.0  0
 UJ7  CONST_30  C17  C16  N6   C4   180.00   0.0  0
 UJ7  CONST_31  O18  C16  N6   C4     0.00   0.0  0
 UJ7  CONST_32  C5   N6   C16  C17    0.00   0.0  0
 UJ7  CONST_33  O18  C16  N6   C5   180.00   0.0  0
 UJ7  CONST_34  C10  N8   C7   C4   180.00   0.0  0
 UJ7  CONST_35  H6   N8   C7   C4     0.00   0.0  0
 UJ7  CONST_36  O9   C7   N8   C10    0.00   0.0  0
 UJ7  Var_01    N6   C5   C3   N1    53.03  30.0  1
 UJ7  Var_02    C5   C3   N1   C2    -2.60  30.0  1
 UJ7  Var_03    C4   N6   C5   C3   -50.68  30.0  1
 UJ7  Var_04    C4   C2   N1   C3   -50.32  30.0  1
 UJ7  Var_05    C24  C23  C22  C21   55.64  30.0  1
 UJ7  Var_06    C24  C25  C26  C21  -57.12  30.0  1
 UJ7  Var_07    C25  C24  C23  C22  -54.03  30.0  1
 UJ7  Var_08    C23  C24  C25  C26   54.93  30.0  1
 UJ7  Var_09    C31  C30  C29  C28   55.05  30.0  1
 UJ7  Var_10    N37  C33  O34  C35   -3.53  30.0  1
 UJ7  Var_11    C30  C31  C32  C27   55.94  30.0  1
 UJ7  Var_12    C30  C29  C28  C27  -55.85  30.0  1
 UJ7  Var_13    C32  C31  C30  C29  -55.20  30.0  1
 UJ7  Var_14    S12  C11  C10  N8   -74.47  30.0  2
 UJ7  Var_15    C7   N8   C10  C11   79.69  30.0  1

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
 UJ7  chir_01  C4   N6   C7   C2   positiv
 UJ7  chir_02  C17  N20  C19  C16  positiv
 UJ7  chir_03  C21  N20  C26  C22  negativ
 UJ7  chir_04  C35  C36  O34  C39  negativ
 UJ7  chir_05  C36  N37  C35  C38  negativ
 UJ7  chir_06  C27  C19  C32  C28  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
 UJ7  plan-1  C10  0.020
 UJ7  plan-1  C11  0.020
 UJ7  plan-1  S12  0.020
 UJ7  plan-1  C14  0.020
 UJ7  plan-1  C15  0.020
 UJ7  plan-1  C13  0.020
 UJ7  plan-1  H9   0.020
 UJ7  plan-1  H10  0.020
 UJ7  plan-1  H38  0.020
 UJ7  plan-2  C4   0.020
 UJ7  plan-2  C10  0.020
 UJ7  plan-2  C7   0.020
 UJ7  plan-2  O9   0.020
 UJ7  plan-2  H6   0.020
 UJ7  plan-2  N8   0.020
 UJ7  plan-3  C35  0.020
 UJ7  plan-3  C39  0.020
 UJ7  plan-3  C40  0.020
 UJ7  plan-3  C42  0.020
 UJ7  plan-3  C41  0.020
 UJ7  plan-3  C43  0.020
 UJ7  plan-3  C44  0.020
 UJ7  plan-3  H34  0.020
 UJ7  plan-3  H35  0.020
 UJ7  plan-3  H48  0.020
 UJ7  plan-3  H49  0.020
 UJ7  plan-3  H50  0.020
 UJ7  plan-4  C4   0.020
 UJ7  plan-4  C17  0.020
 UJ7  plan-4  C5   0.020
 UJ7  plan-4  N6   0.020
 UJ7  plan-4  C16  0.020
 UJ7  plan-4  O18  0.020
 UJ7  plan-5  N1   0.020
 UJ7  plan-5  C2   0.020
 UJ7  plan-5  C3   0.020
 UJ7  plan-5  C36  0.020
 UJ7  plan-5  C33  0.020
 UJ7  plan-5  O34  0.020
 UJ7  plan-5  N37  0.020

