# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 16:43:47 2020
#   Inital geometry file: a 232 line input string
#   Ligand name: N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5
#
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
 ST7  ST7  N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide  ligand  93  52  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ST7
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
 ST7  C9   C  CH3   0  -0.506  12.1898   1.2741   0.9131
 ST7  N6   N  NH1   0  -0.666  10.7764   1.4980   0.7332
 ST7  C8   C  C     0   0.725   9.8596   0.7851   1.4237
 ST7  O3   O  O     0  -0.507  10.1660  -0.0900   2.2137
 ST7  N4   N  NH1   0  -0.760   8.5572   1.1285   1.1074
 ST7  C7   C  C     0   0.610   7.4022   0.7047   1.7585
 ST7  N5   N  N     0  -0.676   7.4232   0.3229   2.9724
 ST7  N3   N  NH1   0  -0.670   6.3026   0.8400   0.9490
 ST7  C6   C  CH2   0  -0.278   4.9973   0.4181   1.4049
 ST7  C5   C  CH2   0  -0.457   3.9364   0.7512   0.3685
 ST7  C4   C  CH2   0  -0.470   2.5704   0.2478   0.8168
 ST7  C2   C  CH1   0  -0.189   1.5071   0.3423  -0.2783
 ST7  C1   C  C     0   0.581   0.2589  -0.4254   0.1752
 ST7  O2   O  O     0  -0.485  -0.5293   0.1190   0.9313
 ST7  N1   N  NT    0  -0.459   0.1270  -1.7104  -0.2260
 ST7  C12  C  CH2   0  -0.417   0.9324  -2.3175  -1.2781
 ST7  C13  C  CR6   0   0.114   2.3394  -2.6769  -0.8662
 ST7  C20  C  CR16  0  -0.291   2.5941  -3.3279   0.3395
 ST7  C21  C  CR16  0  -0.239   3.8937  -3.6321   0.7148
 ST7  C22  C  CR16  0  -0.260   4.9590  -3.2934  -0.1120
 ST7  C23  C  CR16  0  -0.240   4.7133  -2.6586  -1.3203
 ST7  C24  C  CR16  0  -0.302   3.4096  -2.3520  -1.6916
 ST7  C11  C  CH2   0  -0.390  -0.9498  -2.5248   0.3123
 ST7  C14  C  CR6   0   0.102  -2.0610  -2.7772  -0.6752
 ST7  C15  C  CR16  0  -0.291  -2.5949  -1.7411  -1.4380
 ST7  C16  C  CR16  0  -0.239  -3.6475  -1.9774  -2.3093
 ST7  C17  C  CR16  0  -0.262  -4.1807  -3.2550  -2.4327
 ST7  C18  C  CR16  0  -0.243  -3.6474  -4.2955  -1.6857
 ST7  C19  C  CR16  0  -0.313  -2.5917  -4.0555  -0.8142
 ST7  N2   N  NH1   0  -0.633   1.1648   1.7245  -0.5106
 ST7  C3   C  C     0   0.548   0.2936   2.0651  -1.4661
 ST7  O1   O  O     0  -0.464  -0.1797   1.2728  -2.2621
 ST7  C10  C  CH2   0  -0.451  -0.0593   3.5461  -1.4825
 ST7  N7   N  NR5   0  -0.313  -1.2130   3.8067  -2.2982
 ST7  N8   N  N     0  -0.091  -1.1241   4.6114  -3.3467
 ST7  N9   N  N     0  -0.292  -2.2915   4.6977  -3.8786
 ST7  C25  C  CR15  0  -0.227  -3.1541   3.9327  -3.1796
 ST7  C26  C  CR5   0   0.329  -2.4676   3.3427  -2.1495
 ST7  C27  C  CH2   0  -0.194  -2.9013   2.3834  -1.1023
 ST7  O4   O  O2    0  -0.386  -4.1612   2.8267  -0.6301
 ST7  N11  N  N     0  -0.088  -4.7693   1.8150   0.0423
 ST7  C28  C  C1    0  -0.073  -5.8440   2.1829   0.6076
 ST7  C29  C  CR6   0   0.164  -6.6912   1.2763   1.3820
 ST7  C30  C  CR66  0   0.065  -6.5211  -0.1365   1.5236
 ST7  C34  C  CR16  0  -0.349  -5.5004  -0.8954   0.9047
 ST7  C35  C  CR16  0  -0.229  -5.4232  -2.2508   1.0866
 ST7  C36  C  CR16  0  -0.261  -6.3536  -2.9224   1.9004
 ST7  C37  C  CR16  0  -0.286  -7.3533  -2.2196   2.5136
 ST7  C31  C  CR66  0   0.185  -7.4649  -0.8215   2.3390
 ST7  N10  N  N     0  -0.428  -8.4910  -0.2011   2.9715
 ST7  C32  C  CR16  0  -0.069  -8.6207   1.0860   2.8145
 ST7  C33  C  CR16  0  -0.411  -7.7516   1.8635   2.0297
 ST7  H1   H  HCH3  0   0.248  12.7247   1.9124   0.2156
 ST7  H2   H  HCH3  0   0.231  12.5261   1.5154   1.9232
 ST7  H3   H  HCH3  0   0.237  12.4608   0.2404   0.7004
 ST7  H4   H  HNH1  0   0.400  10.4932   2.3009   0.1976
 ST7  H5   H  HNH1  0   0.406   8.4187   1.7424   0.3191
 ST7  H6   H  H     0   0.341   6.5113  -0.0034   3.2690
 ST7  H7   H  HNH1  0   0.386   6.4686   0.7136  -0.0388
 ST7  H8   H  HCH2  0   0.229   4.9700  -0.6602   1.6117
 ST7  H9   H  HCH2  0   0.242   4.7634   0.9281   2.3436
 ST7  H10  H  HCH2  0   0.245   3.9229   1.8289   0.1894
 ST7  H11  H  HCH2  0   0.237   4.1980   0.2718  -0.5797
 ST7  H12  H  HCH2  0   0.271   2.6638  -0.7975   1.1138
 ST7  H13  H  HCH2  0   0.255   2.2278   0.7896   1.7037
 ST7  H14  H  HCH1  0   0.282   1.9232  -0.0674  -1.1994
 ST7  H15  H  HCH2  0   0.293   0.4049  -3.2214  -1.5895
 ST7  H16  H  HCH2  0   0.276   0.9484  -1.6767  -2.1621
 ST7  H17  H  HCR6  0   0.256   1.7777  -3.5878   1.0028
 ST7  H18  H  HCR6  0   0.258   4.0776  -4.1326   1.6568
 ST7  H19  H  HCR6  0   0.257   5.9733  -3.5238   0.1866
 ST7  H20  H  HCR6  0   0.257   5.5353  -2.3908  -1.9717
 ST7  H21  H  HCR6  0   0.258   3.2259  -1.8410  -2.6300
 ST7  H22  H  HCH2  0   0.270  -0.5364  -3.4805   0.6428
 ST7  H23  H  HCH2  0   0.283  -1.3444  -2.0299   1.1983
 ST7  H24  H  HCR6  0   0.255  -2.1784  -0.7445  -1.3583
 ST7  H25  H  HCR6  0   0.254  -4.0560  -1.1623  -2.8933
 ST7  H26  H  HCR6  0   0.257  -5.0043  -3.4356  -3.1111
 ST7  H27  H  HCR6  0   0.257  -4.0486  -5.2960  -1.7819
 ST7  H28  H  HCR6  0   0.254  -2.1757  -4.8724  -0.2357
 ST7  H29  H  HNH1  0   0.412   1.4060   2.4030   0.1959
 ST7  H30  H  HCH2  0   0.311  -0.2293   3.9167  -0.4699
 ST7  H31  H  HCH2  0   0.338   0.7713   4.1164  -1.8998
 ST7  H32  H  HCR5  0   0.283  -4.1956   3.8464  -3.4421
 ST7  H33  H  HCH2  0   0.258  -2.9970   1.3828  -1.5319
 ST7  H34  H  HCH2  0   0.251  -2.1816   2.3186  -0.2800
 ST7  H35  H  H     0   0.267  -6.1853   3.2163   0.5481
 ST7  H36  H  HCR6  0   0.276  -4.7702  -0.4045   0.2819
 ST7  H37  H  HCR6  0   0.272  -4.6380  -2.8071   0.5913
 ST7  H38  H  HCR6  0   0.263  -6.2772  -3.9931   2.0377
 ST7  H39  H  HCR6  0   0.263  -8.0844  -2.7135   3.1408
 ST7  H40  H  HCR6  0   0.270  -9.4489   1.5662   3.3240
 ST7  H41  H  HCR6  0   0.276  -7.9278   2.9282   1.9480

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
 ST7  C23  C22  aromatic  1.387  0.020  1.387
 ST7  C23  C24  aromatic  1.390  0.020  1.390
 ST7  C22  C21  aromatic  1.390  0.020  1.390
 ST7  C24  C13  aromatic  1.390  0.020  1.390
 ST7  C21  C20  aromatic  1.386  0.020  1.386
 ST7  C13  C20  aromatic  1.394  0.020  1.394
 ST7  C13  C12  single    1.509  0.020  1.509
 ST7  C11  C14  single    1.508  0.020  1.508
 ST7  C11  N1   single    1.453  0.020  1.453
 ST7  C15  C14  aromatic  1.393  0.020  1.393
 ST7  C15  C16  aromatic  1.387  0.020  1.387
 ST7  C14  C19  aromatic  1.391  0.020  1.391
 ST7  C12  N1   single    1.457  0.020  1.457
 ST7  C16  C17  aromatic  1.390  0.020  1.390
 ST7  C19  C18  aromatic  1.390  0.020  1.390
 ST7  C17  C18  aromatic  1.387  0.020  1.387
 ST7  N1   C1   single    1.353  0.020  1.353
 ST7  C9   N6   single    1.442  0.020  1.442
 ST7  O3   C8   double    1.218  0.020  1.218
 ST7  C1   O2   double    1.220  0.020  1.220
 ST7  C1   C2   single    1.534  0.020  1.534
 ST7  N6   C8   single    1.351  0.020  1.351
 ST7  C8   N4   single    1.384  0.020  1.384
 ST7  C2   N2   single    1.443  0.020  1.443
 ST7  C2   C4   single    1.529  0.020  1.529
 ST7  N2   C3   single    1.337  0.020  1.337
 ST7  N5   C7   double    1.273  0.020  1.273
 ST7  C10  C3   single    1.523  0.020  1.523
 ST7  C10  N7   single    1.437  0.020  1.437
 ST7  C3   O1   double    1.219  0.020  1.219
 ST7  N4   C7   single    1.392  0.020  1.392
 ST7  C7   N3   single    1.372  0.020  1.372
 ST7  N8   N7   aromatic  1.325  0.020  1.325
 ST7  N8   N9   aromatic  1.286  0.020  1.286
 ST7  C5   C4   single    1.523  0.020  1.523
 ST7  C5   C6   single    1.520  0.020  1.520
 ST7  N7   C26  aromatic  1.346  0.020  1.346
 ST7  N3   C6   single    1.445  0.020  1.445
 ST7  N9   C25  aromatic  1.348  0.020  1.348
 ST7  C26  C25  aromatic  1.371  0.020  1.371
 ST7  C26  C27  single    1.485  0.020  1.485
 ST7  C27  O4   single    1.417  0.020  1.417
 ST7  O4   N11  single    1.358  0.020  1.358
 ST7  N11  C28  double    1.269  0.020  1.269
 ST7  C28  C29  single    1.463  0.020  1.463
 ST7  C33  C29  aromatic  1.374  0.020  1.374
 ST7  C33  C32  aromatic  1.406  0.020  1.406
 ST7  C29  C30  aromatic  1.430  0.020  1.430
 ST7  C32  N10  aromatic  1.303  0.020  1.303
 ST7  C30  C34  aromatic  1.414  0.020  1.414
 ST7  C30  C31  aromatic  1.423  0.020  1.423
 ST7  N10  C31  aromatic  1.356  0.020  1.356
 ST7  C34  C35  aromatic  1.370  0.020  1.370
 ST7  C31  C37  aromatic  1.413  0.020  1.413
 ST7  C35  C36  aromatic  1.407  0.020  1.407
 ST7  C37  C36  aromatic  1.367  0.020  1.367
 ST7  C9   H1   single    0.970  0.020  1.090
 ST7  C9   H2   single    0.970  0.020  1.090
 ST7  C9   H3   single    0.970  0.020  1.090
 ST7  N6   H4   single    0.860  0.020  1.020
 ST7  N4   H5   single    0.860  0.020  1.020
 ST7  N5   H6   single    0.890  0.020  1.040
 ST7  N3   H7   single    0.890  0.020  1.040
 ST7  C6   H8   single    0.970  0.020  1.090
 ST7  C6   H9   single    0.970  0.020  1.090
 ST7  C5   H10  single    0.970  0.020  1.090
 ST7  C5   H11  single    0.970  0.020  1.090
 ST7  C4   H12  single    0.970  0.020  1.090
 ST7  C4   H13  single    0.970  0.020  1.090
 ST7  C2   H14  single    0.970  0.020  1.090
 ST7  C12  H15  single    0.970  0.020  1.090
 ST7  C12  H16  single    0.970  0.020  1.090
 ST7  C20  H17  single    0.930  0.020  1.080
 ST7  C21  H18  single    0.930  0.020  1.080
 ST7  C22  H19  single    0.930  0.020  1.080
 ST7  C23  H20  single    0.930  0.020  1.080
 ST7  C24  H21  single    0.930  0.020  1.080
 ST7  C11  H22  single    0.970  0.020  1.090
 ST7  C11  H23  single    0.970  0.020  1.090
 ST7  C15  H24  single    0.930  0.020  1.080
 ST7  C16  H25  single    0.930  0.020  1.080
 ST7  C17  H26  single    0.930  0.020  1.080
 ST7  C18  H27  single    0.930  0.020  1.080
 ST7  C19  H28  single    0.930  0.020  1.080
 ST7  N2   H29  single    0.860  0.020  1.020
 ST7  C10  H30  single    0.970  0.020  1.090
 ST7  C10  H31  single    0.970  0.020  1.090
 ST7  C25  H32  single    0.930  0.020  1.080
 ST7  C27  H33  single    0.970  0.020  1.090
 ST7  C27  H34  single    0.970  0.020  1.090
 ST7  C28  H35  single    0.930  0.020  1.080
 ST7  C34  H36  single    0.930  0.020  1.080
 ST7  C35  H37  single    0.930  0.020  1.080
 ST7  C36  H38  single    0.930  0.020  1.080
 ST7  C37  H39  single    0.930  0.020  1.080
 ST7  C32  H40  single    0.930  0.020  1.080
 ST7  C33  H41  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
 ST7  H3   C9   H2   108.28  3.000
 ST7  H3   C9   H1   108.03  3.000
 ST7  H2   C9   H1   108.21  3.000
 ST7  H3   C9   N6   111.51  3.000
 ST7  H2   C9   N6   112.53  3.000
 ST7  H1   C9   N6   108.13  3.000
 ST7  H4   N6   C8   120.15  3.000
 ST7  H4   N6   C9   117.79  3.000
 ST7  C8   N6   C9   121.28  3.000
 ST7  N4   C8   O3   124.29  3.000
 ST7  N4   C8   N6   113.01  3.000
 ST7  O3   C8   N6   122.67  3.000
 ST7  H5   N4   C7   115.91  3.000
 ST7  H5   N4   C8   117.33  3.000
 ST7  C7   N4   C8   126.76  3.000
 ST7  N3   C7   N5   127.26  3.000
 ST7  N3   C7   N4   111.04  3.000
 ST7  N5   C7   N4   121.59  3.000
 ST7  H6   N5   C7   111.17  3.000
 ST7  H7   N3   C6   114.87  3.000
 ST7  H7   N3   C7   115.66  3.000
 ST7  C6   N3   C7   120.58  3.000
 ST7  H9   C6   H8   106.91  3.000
 ST7  H9   C6   C5   109.50  3.000
 ST7  H8   C6   C5   109.03  3.000
 ST7  H9   C6   N3   109.13  3.000
 ST7  H8   C6   N3   111.62  3.000
 ST7  C5   C6   N3   110.56  3.000
 ST7  H11  C5   H10  107.04  3.000
 ST7  H11  C5   C4   108.94  3.000
 ST7  H10  C5   C4   111.29  3.000
 ST7  H11  C5   C6   109.15  3.000
 ST7  H10  C5   C6   109.67  3.000
 ST7  C4   C5   C6   110.66  3.000
 ST7  H13  C4   H12  106.30  3.000
 ST7  H13  C4   C2   109.39  3.000
 ST7  H12  C4   C2   108.28  3.000
 ST7  H13  C4   C5   110.83  3.000
 ST7  H12  C4   C5   108.67  3.000
 ST7  C2   C4   C5   113.10  3.000
 ST7  H14  C2   N2   108.33  3.000
 ST7  H14  C2   C1   111.85  3.000
 ST7  N2   C2   C1   109.51  3.000
 ST7  H14  C2   C4   108.44  3.000
 ST7  N2   C2   C4   109.84  3.000
 ST7  C1   C2   C4   108.85  3.000
 ST7  N1   C1   O2   123.00  3.000
 ST7  O2   C1   C2   119.04  3.000
 ST7  N1   C1   C2   117.85  3.000
 ST7  C11  N1   C12  116.32  3.000
 ST7  C12  N1   C1   123.78  3.000
 ST7  C11  N1   C1   119.65  3.000
 ST7  H16  C12  H15  105.18  3.000
 ST7  H16  C12  C13  110.30  3.000
 ST7  H15  C12  C13  109.33  3.000
 ST7  H16  C12  N1   110.37  3.000
 ST7  H15  C12  N1   106.49  3.000
 ST7  C13  C12  N1   114.67  3.000
 ST7  C24  C13  C20  118.83  3.000
 ST7  C20  C13  C12  121.17  3.000
 ST7  C24  C13  C12  120.00  3.000
 ST7  H17  C20  C21  119.20  3.000
 ST7  H17  C20  C13  120.26  3.000
 ST7  C21  C20  C13  120.53  3.000
 ST7  H18  C21  C22  120.00  3.000
 ST7  H18  C21  C20  119.75  3.000
 ST7  C22  C21  C20  120.25  3.000
 ST7  H19  C22  C23  120.25  3.000
 ST7  H19  C22  C21  120.15  3.000
 ST7  C23  C22  C21  119.60  3.000
 ST7  H20  C23  C24  119.80  3.000
 ST7  H20  C23  C22  120.20  3.000
 ST7  C24  C23  C22  119.99  3.000
 ST7  H21  C24  C23  119.61  3.000
 ST7  H21  C24  C13  119.59  3.000
 ST7  C23  C24  C13  120.80  3.000
 ST7  H23  C11  H22  106.77  3.000
 ST7  H23  C11  C14  109.99  3.000
 ST7  H22  C11  C14  109.30  3.000
 ST7  H23  C11  N1   108.37  3.000
 ST7  H22  C11  N1   108.78  3.000
 ST7  C14  C11  N1   113.40  3.000
 ST7  C19  C14  C15  118.86  3.000
 ST7  C19  C14  C11  120.02  3.000
 ST7  C15  C14  C11  121.10  3.000
 ST7  H24  C15  C16  119.66  3.000
 ST7  H24  C15  C14  119.78  3.000
 ST7  C16  C15  C14  120.55  3.000
 ST7  H25  C16  C17  119.96  3.000
 ST7  H25  C16  C15  119.81  3.000
 ST7  C17  C16  C15  120.24  3.000
 ST7  H26  C17  C18  120.33  3.000
 ST7  H26  C17  C16  120.06  3.000
 ST7  C18  C17  C16  119.61  3.000
 ST7  H27  C18  C19  119.80  3.000
 ST7  H27  C18  C17  120.19  3.000
 ST7  C19  C18  C17  120.01  3.000
 ST7  H28  C19  C18  119.74  3.000
 ST7  H28  C19  C14  119.53  3.000
 ST7  C18  C19  C14  120.73  3.000
 ST7  H29  N2   C3   119.00  3.000
 ST7  H29  N2   C2   118.35  3.000
 ST7  C3   N2   C2   120.91  3.000
 ST7  C10  C3   O1   122.37  3.000
 ST7  O1   C3   N2   123.65  3.000
 ST7  C10  C3   N2   113.98  3.000
 ST7  H31  C10  H30  107.22  3.000
 ST7  H31  C10  N7   107.43  3.000
 ST7  H30  C10  N7   109.88  3.000
 ST7  H31  C10  C3   109.65  3.000
 ST7  H30  C10  C3   110.88  3.000
 ST7  N7   C10  C3   111.63  3.000
 ST7  C26  N7   N8   111.06  3.000
 ST7  C26  N7   C10  128.56  3.000
 ST7  N8   N7   C10  120.38  3.000
 ST7  N9   N8   N7   107.90  3.000
 ST7  C25  N9   N8   109.17  3.000
 ST7  H32  C25  C26  129.22  3.000
 ST7  H32  C25  N9   122.52  3.000
 ST7  C26  C25  N9   108.26  3.000
 ST7  C27  C26  C25  131.42  3.000
 ST7  C27  C26  N7   124.95  3.000
 ST7  C25  C26  N7   103.61  3.000
 ST7  H34  C27  H33  107.37  3.000
 ST7  H34  C27  O4   110.66  3.000
 ST7  H33  C27  O4   109.85  3.000
 ST7  H34  C27  C26  112.08  3.000
 ST7  H33  C27  C26  109.86  3.000
 ST7  O4   C27  C26  107.02  3.000
 ST7  N11  O4   C27  109.27  3.000
 ST7  C28  N11  O4   112.56  3.000
 ST7  H35  C28  C29  115.80  3.000
 ST7  H35  C28  N11  121.05  3.000
 ST7  C29  C28  N11  123.15  3.000
 ST7  C33  C29  C30  117.85  3.000
 ST7  C30  C29  C28  126.58  3.000
 ST7  C33  C29  C28  115.57  3.000
 ST7  C31  C30  C34  118.10  3.000
 ST7  C31  C30  C29  116.97  3.000
 ST7  C34  C30  C29  124.93  3.000
 ST7  H36  C34  C35  119.28  3.000
 ST7  H36  C34  C30  119.83  3.000
 ST7  C35  C34  C30  120.90  3.000
 ST7  H37  C35  C36  119.95  3.000
 ST7  H37  C35  C34  119.26  3.000
 ST7  C36  C35  C34  120.79  3.000
 ST7  H38  C36  C37  120.22  3.000
 ST7  H38  C36  C35  119.94  3.000
 ST7  C37  C36  C35  119.84  3.000
 ST7  H39  C37  C31  118.01  3.000
 ST7  H39  C37  C36  121.27  3.000
 ST7  C31  C37  C36  120.72  3.000
 ST7  N10  C31  C37  117.05  3.000
 ST7  C37  C31  C30  119.65  3.000
 ST7  N10  C31  C30  123.30  3.000
 ST7  C32  N10  C31  118.11  3.000
 ST7  H40  C32  C33  119.31  3.000
 ST7  H40  C32  N10  117.18  3.000
 ST7  C33  C32  N10  123.51  3.000
 ST7  H41  C33  C32  119.06  3.000
 ST7  H41  C33  C29  120.69  3.000
 ST7  C32  C33  C29  120.26  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
 ST7  CONST_01  C22  C23  C24  C13     0.00   0.0  0
 ST7  CONST_02  C22  C21  C20  C13     0.00   0.0  0
 ST7  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 ST7  CONST_04  C23  C24  C13  C20     0.00   0.0  0
 ST7  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 ST7  CONST_06  C24  C13  C20  C21     0.00   0.0  0
 ST7  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 ST7  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 ST7  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 ST7  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 ST7  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 ST7  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 ST7  CONST_13  C25  N9   N8   N7      0.00   0.0  0
 ST7  CONST_14  N9   C25  C26  N7      0.00   0.0  0
 ST7  CONST_15  C25  C26  N7   N8      0.00   0.0  0
 ST7  CONST_16  C26  C25  N9   N8      0.00   0.0  0
 ST7  CONST_17  C26  N7   N8   N9      0.00   0.0  0
 ST7  CONST_18  N10  C32  C33  C29     0.00   0.0  0
 ST7  CONST_19  C35  C34  C30  C29   180.00   0.0  0
 ST7  CONST_20  N10  C31  C30  C29     0.00   0.0  0
 ST7  CONST_21  C37  C31  C30  C29   180.00   0.0  0
 ST7  CONST_22  C32  C33  C29  C30     0.00   0.0  0
 ST7  CONST_23  C36  C35  C34  C30     0.00   0.0  0
 ST7  CONST_24  C32  N10  C31  C30     0.00   0.0  0
 ST7  CONST_25  C36  C37  C31  C30     0.00   0.0  0
 ST7  CONST_26  C33  C29  C30  C34   180.00   0.0  0
 ST7  CONST_27  N10  C31  C30  C34   180.00   0.0  0
 ST7  CONST_28  C37  C31  C30  C34     0.00   0.0  0
 ST7  CONST_29  C37  C36  C35  C34     0.00   0.0  0
 ST7  CONST_30  C31  C30  C34  C35     0.00   0.0  0
 ST7  CONST_31  C31  C37  C36  C35     0.00   0.0  0
 ST7  CONST_32  N10  C31  C37  C36   180.00   0.0  0
 ST7  CONST_33  C32  N10  C31  C37   180.00   0.0  0
 ST7  CONST_34  C33  C29  C30  C31     0.00   0.0  0
 ST7  CONST_35  C33  C32  N10  C31     0.00   0.0  0
 ST7  CONST_36  C23  C24  C13  C12   180.00   0.0  0
 ST7  CONST_37  C21  C20  C13  C12   180.00   0.0  0
 ST7  CONST_38  C16  C15  C14  C11   180.00   0.0  0
 ST7  CONST_39  C18  C19  C14  C11   180.00   0.0  0
 ST7  CONST_40  N9   N8   N7   C10   180.00   0.0  0
 ST7  CONST_41  C25  C26  N7   C10   180.00   0.0  0
 ST7  CONST_42  C27  C26  N7   N8    180.00   0.0  0
 ST7  CONST_43  C27  C26  C25  N9    180.00   0.0  0
 ST7  CONST_44  C32  C33  C29  C28   180.00   0.0  0
 ST7  CONST_45  C34  C30  C29  C28     0.00   0.0  0
 ST7  CONST_46  C31  C30  C29  C28   180.00   0.0  0
 ST7  CONST_47  H20  C23  C24  C13   180.00   0.0  0
 ST7  CONST_48  H18  C21  C20  C13   180.00   0.0  0
 ST7  CONST_49  H19  C22  C21  C20   180.00   0.0  0
 ST7  CONST_50  H21  C24  C13  C20   180.00   0.0  0
 ST7  CONST_51  H17  C20  C21  C22   180.00   0.0  0
 ST7  CONST_52  H25  C16  C15  C14   180.00   0.0  0
 ST7  CONST_53  H27  C18  C19  C14   180.00   0.0  0
 ST7  CONST_54  H28  C19  C14  C15   180.00   0.0  0
 ST7  CONST_55  H26  C17  C16  C15   180.00   0.0  0
 ST7  CONST_56  H24  C15  C16  C17   180.00   0.0  0
 ST7  CONST_57  H32  C25  C26  N7    180.00   0.0  0
 ST7  CONST_58  H40  C32  C33  C29   180.00   0.0  0
 ST7  CONST_59  H36  C34  C30  C29     0.00   0.0  0
 ST7  CONST_60  H41  C33  C29  C30   180.00   0.0  0
 ST7  CONST_61  H37  C35  C34  C30   180.00   0.0  0
 ST7  CONST_62  H39  C37  C31  C30   180.00   0.0  0
 ST7  CONST_63  H38  C36  C35  C34   180.00   0.0  0
 ST7  CONST_64  O3   C8   N6   C9      0.00   0.0  0
 ST7  CONST_65  C7   N4   C8   O3      0.00   0.0  0
 ST7  CONST_66  C11  N1   C1   C2    180.00   0.0  0
 ST7  CONST_67  C12  N1   C1   C2      0.00   0.0  0
 ST7  CONST_68  C10  C3   N2   C2    180.00   0.0  0
 ST7  CONST_69  O1   C3   N2   C2      0.00   0.0  0
 ST7  CONST_70  C11  N1   C1   O2      0.00   0.0  0
 ST7  CONST_71  C12  N1   C1   O2    180.00   0.0  0
 ST7  CONST_72  N4   C8   N6   C9    180.00   0.0  0
 ST7  CONST_73  C7   N4   C8   N6    180.00   0.0  0
 ST7  CONST_76  C6   N3   C7   N4    180.00   0.0  0
 ST7  CONST_77  C6   N3   C7   N5      0.00   0.0  0
 ST7  CONST_78  H4   N6   C8   O3    180.00   0.0  0
 ST7  CONST_79  H5   N4   C8   O3    180.00   0.0  0
 ST7  CONST_80  H29  N2   C3   O1    180.00   0.0  0
 ST7  CONST_81  H6   N5   C7   N4    180.00   0.0  0
 ST7  Var_01    C15  C14  C11  N1    -46.51  30.0  2
 ST7  Var_02    C24  C13  C12  N1   -134.14  30.0  2
 ST7  Var_03    N8   N7   C10  C3   -119.71  30.0  2
 ST7  Var_04    O4   C27  C26  N7    138.87  30.0  2
 ST7  Var_05    C33  C29  C28  N11   174.20  30.0  2
 ST7  Var_06    C29  C28  N11  O4    179.34   0.0  2
 ST7  Var_07    C14  C11  N1   C1    106.66  30.0  3
 ST7  Var_08    C13  C12  N1   C1     76.40  30.0  2
 ST7  Var_09    N7   C10  C3   N2   -166.32  30.0  2
 ST7  Var_10    C5   C6   N3   C7    176.42  30.0  3
 ST7  Var_11    C4   C5   C6   N3    177.28  30.0  1
 ST7  Var_12    C2   C4   C5   C6   -170.40  30.0  3
 ST7  Var_13    H1   C9   N6   C8    176.54  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
 ST7  chir_01  C2  C1  N2  C4  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
 ST7  plan-1  C10  0.020
 ST7  plan-1  N7   0.020
 ST7  plan-1  N8   0.020
 ST7  plan-1  N9   0.020
 ST7  plan-1  C25  0.020
 ST7  plan-1  C26  0.020
 ST7  plan-1  C27  0.020
 ST7  plan-1  H32  0.020
 ST7  plan-2  O4   0.020
 ST7  plan-2  N11  0.020
 ST7  plan-2  C28  0.020
 ST7  plan-2  C29  0.020
 ST7  plan-2  H35  0.020
 ST7  plan-3  C12  0.020
 ST7  plan-3  C13  0.020
 ST7  plan-3  C20  0.020
 ST7  plan-3  C21  0.020
 ST7  plan-3  C22  0.020
 ST7  plan-3  C23  0.020
 ST7  plan-3  C24  0.020
 ST7  plan-3  H17  0.020
 ST7  plan-3  H18  0.020
 ST7  plan-3  H19  0.020
 ST7  plan-3  H20  0.020
 ST7  plan-3  H21  0.020
 ST7  plan-4  C11  0.020
 ST7  plan-4  C14  0.020
 ST7  plan-4  C15  0.020
 ST7  plan-4  C16  0.020
 ST7  plan-4  C17  0.020
 ST7  plan-4  C18  0.020
 ST7  plan-4  C19  0.020
 ST7  plan-4  H24  0.020
 ST7  plan-4  H25  0.020
 ST7  plan-4  H26  0.020
 ST7  plan-4  H27  0.020
 ST7  plan-4  H28  0.020
 ST7  plan-5  C28  0.020
 ST7  plan-5  C29  0.020
 ST7  plan-5  C30  0.020
 ST7  plan-5  C34  0.020
 ST7  plan-5  C35  0.020
 ST7  plan-5  C36  0.020
 ST7  plan-5  C37  0.020
 ST7  plan-5  C31  0.020
 ST7  plan-5  N10  0.020
 ST7  plan-5  C32  0.020
 ST7  plan-5  C33  0.020
 ST7  plan-5  H36  0.020
 ST7  plan-5  H37  0.020
 ST7  plan-5  H38  0.020
 ST7  plan-5  H39  0.020
 ST7  plan-5  H40  0.020
 ST7  plan-5  H41  0.020
 ST7  plan-6  C9   0.020
 ST7  plan-6  N6   0.020
 ST7  plan-6  C8   0.020
 ST7  plan-6  O3   0.020
 ST7  plan-6  N4   0.020
 ST7  plan-6  C7   0.020
 ST7  plan-6  N5   0.020
 ST7  plan-6  N3   0.020
 ST7  plan-6  C6   0.020
 ST7  plan-6  H4   0.020
 ST7  plan-6  H5   0.020
 ST7  plan-6  H6   0.020
 ST7  plan-6  H7   0.020
 ST7  plan-7  C2   0.020
 ST7  plan-7  C1   0.020
 ST7  plan-7  O2   0.020
 ST7  plan-7  N1   0.020
 ST7  plan-7  C12  0.020
 ST7  plan-7  C11  0.020
 ST7  plan-8  C2   0.020
 ST7  plan-8  N2   0.020
 ST7  plan-8  C3   0.020
 ST7  plan-8  O1   0.020
 ST7  plan-8  C10  0.020
 ST7  plan-8  H29  0.020

