# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 06:23:25 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccccc6)C(=O)c7sccc7
#
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
 8ES  8ES  N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide  ligand  75  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8ES
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
 8ES  N1   N  NR6   0  -0.568   0.4722   1.8011   0.1952
 8ES  N3   N  NR15  0  -0.236   8.5049   0.8299  -2.2783
 8ES  C4   C  CH3   0  -0.651   0.8134   2.3710   3.9353
 8ES  C5   C  CR6   0   0.589  -0.4528   1.3638  -0.7465
 8ES  C6   C  CH2   0  -0.400   1.7877   2.2127  -0.2937
 8ES  C7   C  CR6   0   0.092   2.8608   1.1736  -0.0927
 8ES  C8   C  CR16  0  -0.284   4.1420   1.5791   0.2691
 8ES  C10  C  CR6   0   0.040   4.9263  -0.7026   0.2344
 8ES  C13  C  CR5   0   0.256   7.5483  -0.5807  -1.1658
 8ES  C15  C  CR16  0  -0.255   8.0143  -3.5470   1.0583
 8ES  C17  C  CR16  0  -0.297   5.7690  -2.7476   1.3442
 8ES  C20  C  CR16  0  -0.319  -3.1525   0.5993   1.7268
 8ES  C21  C  CR16  0  -0.192  -4.1514   0.1552   0.8958
 8ES  C22  C  CR6   0   0.201  -3.9697   0.1436  -0.4946
 8ES  C24  C  C     0   0.559  -6.1987   0.3432  -1.4795
 8ES  C26  C  CR15  0  -0.182  -7.5294   2.3816  -0.9380
 8ES  C28  C  CR15  0  -0.444  -6.1324   4.1493  -0.4566
 8ES  O1   O  O     0  -0.474  -7.1721  -0.1909  -1.9909
 8ES  C25  C  CR5   0  -0.332  -6.3139   1.7543  -1.0378
 8ES  S    S  S2    0   0.255  -5.0344   2.8710  -0.7122
 8ES  C27  C  CR15  0  -0.180  -7.4288   3.7481  -0.5955
 8ES  N6   N  NT    0  -0.548  -5.0140  -0.3103  -1.3379
 8ES  C29  C  CH2   0  -0.417  -4.8615  -1.6728  -1.8523
 8ES  C30  C  CR6   0   0.122  -4.9117  -2.6932  -0.7466
 8ES  C35  C  CR16  0  -0.297  -6.1290  -3.0569  -0.1743
 8ES  C34  C  CR16  0  -0.243  -6.1712  -3.9618   0.8766
 8ES  C33  C  CR16  0  -0.265  -4.9948  -4.5153   1.3685
 8ES  C32  C  CR16  0  -0.242  -3.7783  -4.1590   0.8037
 8ES  C31  C  CR16  0  -0.286  -3.7396  -3.2509  -0.2474
 8ES  C1   C  CR66  0   0.256  -1.9270   1.0190   1.1886
 8ES  C23  C  CR16  0  -0.278  -2.7620   0.5243  -1.0358
 8ES  C    C  CR66  0  -0.096  -1.7373   0.9610  -0.1947
 8ES  O    O  O     0  -0.455  -0.1813   1.3215  -1.9329
 8ES  C2   C  CR6   0   0.513   0.1804   1.8380   1.5442
 8ES  C3   C  CH2   0  -0.551   1.2405   2.3420   2.4791
 8ES  N    N  N     0  -0.477  -0.9485   1.4668   2.0330
 8ES  C19  C  CR16  0  -0.280   2.6225  -0.1827  -0.2865
 8ES  C18  C  CR16  0  -0.281   3.6416  -1.1080  -0.1179
 8ES  C9   C  CR16  0  -0.278   5.1619   0.6565   0.4288
 8ES  C11  C  CR6   0   0.106   5.9971  -1.6983   0.4546
 8ES  C16  C  CR16  0  -0.238   6.7622  -3.6667   1.6442
 8ES  C14  C  CR16  0  -0.266   8.2529  -2.5211   0.1588
 8ES  C12  C  CR6   0   0.053   7.2541  -1.6018  -0.1573
 8ES  N5   N  N     0  -0.309   6.7407  -0.2514  -2.1919
 8ES  N4   N  N     0  -0.067   7.3688   0.6435  -2.8779
 8ES  N2   N  N     0  -0.247   8.6780   0.1003  -1.2103
 8ES  H2   H  HCH3  0   0.237   1.6398   2.7399   4.5420
 8ES  H3   H  HCH3  0   0.231  -0.0397   3.0286   4.0934
 8ES  H4   H  HCH3  0   0.231   0.5460   1.3800   4.2978
 8ES  H5   H  HCH2  0   0.308   1.6811   2.4348  -1.3533
 8ES  H6   H  HCH2  0   0.291   2.0718   3.1463   0.1880
 8ES  H7   H  HCR6  0   0.258   4.3434   2.6293   0.4449
 8ES  H8   H  HCR6  0   0.265   8.7993  -4.2538   1.2914
 8ES  H9   H  HCR6  0   0.261   4.8038  -2.8255   1.8289
 8ES  H10  H  HCR6  0   0.271  -3.2923   0.6262   2.7993
 8ES  H11  H  HCR6  0   0.275  -5.0953  -0.1770   1.3086
 8ES  H12  H  HCR5  0   0.272  -8.4668   1.8743  -1.1123
 8ES  H13  H  HCR5  0   0.306  -5.7650   5.1323  -0.2038
 8ES  H14  H  HCR5  0   0.273  -8.2768   4.4032  -0.4614
 8ES  H15  H  HCH2  0   0.283  -5.6434  -1.8494  -2.5867
 8ES  H16  H  HCH2  0   0.279  -3.9057  -1.7276  -2.3769
 8ES  H17  H  HCR6  0   0.251  -7.0496  -2.6311  -0.5544
 8ES  H18  H  HCR6  0   0.255  -7.1236  -4.2372   1.3110
 8ES  H19  H  HCR6  0   0.256  -5.0278  -5.2224   2.1871
 8ES  H20  H  HCR6  0   0.255  -2.8578  -4.5862   1.1802
 8ES  H21  H  HCR6  0   0.250  -2.7860  -2.9726  -0.6811
 8ES  H22  H  HCR6  0   0.277  -2.6139   0.5027  -2.1081
 8ES  H23  H  HCH2  0   0.275   1.5415   3.3460   2.1657
 8ES  H24  H  HCH2  0   0.277   2.1332   1.7199   2.3701
 8ES  H25  H  HCR6  0   0.254   1.6402  -0.5387  -0.5709
 8ES  H26  H  HCR6  0   0.257   3.4350  -2.1589  -0.2792
 8ES  H27  H  HCR6  0   0.256   6.1422   0.9997   0.7358
 8ES  H28  H  HCR6  0   0.265   6.5615  -4.4679   2.3432
 8ES  H29  H  HCR6  0   0.264   9.2193  -2.4439  -0.3228
 8ES  H1   H  HNR5  0   0.457   9.1935   1.4911  -2.6140

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
 8ES  C32  C31  aromatic  1.390  0.020  1.390
 8ES  C32  C33  aromatic  1.388  0.020  1.388
 8ES  C31  C30  aromatic  1.391  0.020  1.391
 8ES  C33  C34  aromatic  1.390  0.020  1.390
 8ES  C4   C3   single    1.518  0.020  1.518
 8ES  C30  C29  single    1.505  0.020  1.505
 8ES  C30  C35  aromatic  1.393  0.020  1.393
 8ES  C6   N1   single    1.463  0.020  1.463
 8ES  C6   C7   single    1.507  0.020  1.507
 8ES  O    C5   double    1.218  0.020  1.218
 8ES  C29  N6   single    1.464  0.020  1.464
 8ES  N1   C5   single    1.391  0.020  1.391
 8ES  N1   C2   single    1.381  0.020  1.381
 8ES  C5   C    single    1.455  0.020  1.455
 8ES  C8   C7   aromatic  1.392  0.020  1.392
 8ES  C8   C9   aromatic  1.385  0.020  1.385
 8ES  C34  C35  aromatic  1.387  0.020  1.387
 8ES  C2   C3   single    1.501  0.020  1.501
 8ES  C2   N    double    1.285  0.020  1.285
 8ES  C    C23  aromatic  1.396  0.020  1.396
 8ES  C    C1   aromatic  1.397  0.020  1.397
 8ES  C23  C22  aromatic  1.377  0.020  1.377
 8ES  C7   C19  aromatic  1.391  0.020  1.391
 8ES  N    C1   single    1.368  0.020  1.368
 8ES  C1   C20  aromatic  1.403  0.020  1.403
 8ES  C22  N6   single    1.417  0.020  1.417
 8ES  C22  C21  aromatic  1.402  0.020  1.402
 8ES  N6   C24  single    1.360  0.020  1.360
 8ES  C9   C10  aromatic  1.393  0.020  1.393
 8ES  C20  C21  aromatic  1.373  0.020  1.373
 8ES  C19  C18  aromatic  1.387  0.020  1.387
 8ES  C24  O1   double    1.222  0.020  1.222
 8ES  C24  C25  single    1.483  0.020  1.483
 8ES  C10  C18  aromatic  1.392  0.020  1.392
 8ES  C10  C11  single    1.479  0.020  1.479
 8ES  N5   N4   aromatic  1.291  0.020  1.291
 8ES  N5   C13  aromatic  1.347  0.020  1.347
 8ES  N4   N3   aromatic  1.298  0.020  1.298
 8ES  C11  C17  aromatic  1.394  0.020  1.394
 8ES  C11  C12  aromatic  1.401  0.020  1.401
 8ES  C17  C16  aromatic  1.386  0.020  1.386
 8ES  C25  C26  aromatic  1.371  0.020  1.371
 8ES  C25  S    aromatic  1.729  0.020  1.729
 8ES  C26  C27  aromatic  1.412  0.020  1.412
 8ES  C13  C12  single    1.465  0.020  1.465
 8ES  C13  N2   aromatic  1.320  0.020  1.320
 8ES  C12  C14  aromatic  1.394  0.020  1.394
 8ES  C16  C15  aromatic  1.388  0.020  1.388
 8ES  N3   N2   aromatic  1.305  0.020  1.305
 8ES  C14  C15  aromatic  1.385  0.020  1.385
 8ES  S    C28  aromatic  1.704  0.020  1.704
 8ES  C27  C28  aromatic  1.364  0.020  1.364
 8ES  N3   H1   single    0.860  0.020  1.020
 8ES  C4   H2   single    0.970  0.020  1.090
 8ES  C4   H3   single    0.970  0.020  1.090
 8ES  C4   H4   single    0.970  0.020  1.090
 8ES  C6   H5   single    0.970  0.020  1.090
 8ES  C6   H6   single    0.970  0.020  1.090
 8ES  C8   H7   single    0.930  0.020  1.080
 8ES  C15  H8   single    0.930  0.020  1.080
 8ES  C17  H9   single    0.930  0.020  1.080
 8ES  C20  H10  single    0.930  0.020  1.080
 8ES  C21  H11  single    0.930  0.020  1.080
 8ES  C26  H12  single    0.930  0.020  1.080
 8ES  C28  H13  single    0.930  0.020  1.080
 8ES  C27  H14  single    0.930  0.020  1.080
 8ES  C29  H15  single    0.970  0.020  1.090
 8ES  C29  H16  single    0.970  0.020  1.090
 8ES  C35  H17  single    0.930  0.020  1.080
 8ES  C34  H18  single    0.930  0.020  1.080
 8ES  C33  H19  single    0.930  0.020  1.080
 8ES  C32  H20  single    0.930  0.020  1.080
 8ES  C31  H21  single    0.930  0.020  1.080
 8ES  C23  H22  single    0.930  0.020  1.080
 8ES  C3   H23  single    0.970  0.020  1.090
 8ES  C3   H24  single    0.970  0.020  1.090
 8ES  C19  H25  single    0.930  0.020  1.080
 8ES  C18  H26  single    0.930  0.020  1.080
 8ES  C9   H27  single    0.930  0.020  1.080
 8ES  C16  H28  single    0.930  0.020  1.080
 8ES  C14  H29  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
 8ES  C2   N1   C6   120.61  3.000
 8ES  C2   N1   C5   121.97  3.000
 8ES  C6   N1   C5   117.42  3.000
 8ES  H1   N3   N2   123.13  3.000
 8ES  H1   N3   N4   122.42  3.000
 8ES  N2   N3   N4   114.45  3.000
 8ES  H4   C4   H3   108.00  3.000
 8ES  H4   C4   H2   108.01  3.000
 8ES  H3   C4   H2   107.99  3.000
 8ES  H4   C4   C3   111.79  3.000
 8ES  H3   C4   C3   111.80  3.000
 8ES  H2   C4   C3   109.10  3.000
 8ES  O    C5   C    123.83  3.000
 8ES  C    C5   N1   114.68  3.000
 8ES  O    C5   N1   121.49  3.000
 8ES  H6   C6   H5   106.35  3.000
 8ES  H6   C6   C7   110.28  3.000
 8ES  H5   C6   C7   109.90  3.000
 8ES  H6   C6   N1   109.16  3.000
 8ES  H5   C6   N1   107.15  3.000
 8ES  C7   C6   N1   113.69  3.000
 8ES  C19  C7   C8   118.57  3.000
 8ES  C19  C7   C6   122.13  3.000
 8ES  C8   C7   C6   119.29  3.000
 8ES  H7   C8   C9   119.35  3.000
 8ES  H7   C8   C7   119.72  3.000
 8ES  C9   C8   C7   120.93  3.000
 8ES  C11  C10  C9   120.91  3.000
 8ES  C11  C10  C18  120.65  3.000
 8ES  C9   C10  C18  118.39  3.000
 8ES  N2   C13  N5   111.19  3.000
 8ES  N2   C13  C12  123.69  3.000
 8ES  N5   C13  C12  125.07  3.000
 8ES  H8   C15  C14  119.93  3.000
 8ES  H8   C15  C16  120.49  3.000
 8ES  C14  C15  C16  119.58  3.000
 8ES  H9   C17  C16  119.61  3.000
 8ES  H9   C17  C11  119.04  3.000
 8ES  C16  C17  C11  121.33  3.000
 8ES  H10  C20  C1   119.06  3.000
 8ES  H10  C20  C21  120.93  3.000
 8ES  C1   C20  C21  120.01  3.000
 8ES  H11  C21  C22  119.25  3.000
 8ES  H11  C21  C20  120.18  3.000
 8ES  C22  C21  C20  120.56  3.000
 8ES  C23  C22  N6   120.07  3.000
 8ES  N6   C22  C21  119.82  3.000
 8ES  C23  C22  C21  120.07  3.000
 8ES  N6   C24  C25  119.59  3.000
 8ES  C25  C24  O1   118.58  3.000
 8ES  N6   C24  O1   121.81  3.000
 8ES  H12  C26  C27  123.74  3.000
 8ES  H12  C26  C25  122.87  3.000
 8ES  C27  C26  C25  113.39  3.000
 8ES  H13  C28  C27  127.96  3.000
 8ES  H13  C28  S    119.92  3.000
 8ES  C27  C28  S    112.11  3.000
 8ES  S    C25  C26  110.29  3.000
 8ES  S    C25  C24  127.81  3.000
 8ES  C26  C25  C24  121.71  3.000
 8ES  C25  S    C28   92.05  3.000
 8ES  H14  C27  C28  123.73  3.000
 8ES  H14  C27  C26  124.13  3.000
 8ES  C28  C27  C26  112.14  3.000
 8ES  C29  N6   C24  120.08  3.000
 8ES  C24  N6   C22  123.36  3.000
 8ES  C29  N6   C22  115.49  3.000
 8ES  H16  C29  H15  107.27  3.000
 8ES  H16  C29  C30  110.37  3.000
 8ES  H15  C29  C30  111.22  3.000
 8ES  H16  C29  N6   107.86  3.000
 8ES  H15  C29  N6   108.27  3.000
 8ES  C30  C29  N6   111.67  3.000
 8ES  C31  C30  C35  118.96  3.000
 8ES  C35  C30  C29  120.51  3.000
 8ES  C31  C30  C29  120.49  3.000
 8ES  H17  C35  C34  119.76  3.000
 8ES  H17  C35  C30  119.72  3.000
 8ES  C34  C35  C30  120.52  3.000
 8ES  H18  C34  C33  120.09  3.000
 8ES  H18  C34  C35  119.78  3.000
 8ES  C33  C34  C35  120.13  3.000
 8ES  H19  C33  C32  120.15  3.000
 8ES  H19  C33  C34  120.13  3.000
 8ES  C32  C33  C34  119.71  3.000
 8ES  H20  C32  C31  119.82  3.000
 8ES  H20  C32  C33  120.17  3.000
 8ES  C31  C32  C33  120.00  3.000
 8ES  H21  C31  C32  119.67  3.000
 8ES  H21  C31  C30  119.66  3.000
 8ES  C32  C31  C30  120.67  3.000
 8ES  N    C1   C    121.84  3.000
 8ES  N    C1   C20  119.08  3.000
 8ES  C    C1   C20  119.08  3.000
 8ES  H22  C23  C    120.18  3.000
 8ES  H22  C23  C22  120.24  3.000
 8ES  C    C23  C22  119.57  3.000
 8ES  C23  C    C1   120.65  3.000
 8ES  C1   C    C5   118.94  3.000
 8ES  C23  C    C5   120.41  3.000
 8ES  N    C2   C3   118.73  3.000
 8ES  N    C2   N1   123.34  3.000
 8ES  C3   C2   N1   117.93  3.000
 8ES  H24  C3   H23  105.61  3.000
 8ES  H24  C3   C2   108.87  3.000
 8ES  H23  C3   C2   108.91  3.000
 8ES  H24  C3   C4   109.64  3.000
 8ES  H23  C3   C4   109.56  3.000
 8ES  C2   C3   C4   113.91  3.000
 8ES  C2   N    C1   119.22  3.000
 8ES  H25  C19  C18  118.64  3.000
 8ES  H25  C19  C7   120.84  3.000
 8ES  C18  C19  C7   120.52  3.000
 8ES  H26  C18  C19  119.28  3.000
 8ES  H26  C18  C10  119.75  3.000
 8ES  C19  C18  C10  120.96  3.000
 8ES  H27  C9   C10  120.12  3.000
 8ES  H27  C9   C8   119.23  3.000
 8ES  C10  C9   C8   120.63  3.000
 8ES  C12  C11  C17  118.50  3.000
 8ES  C12  C11  C10  122.56  3.000
 8ES  C17  C11  C10  118.90  3.000
 8ES  H28  C16  C17  119.86  3.000
 8ES  H28  C16  C15  120.27  3.000
 8ES  C17  C16  C15  119.86  3.000
 8ES  H29  C14  C12  119.46  3.000
 8ES  H29  C14  C15  119.71  3.000
 8ES  C12  C14  C15  120.82  3.000
 8ES  C14  C12  C11  119.89  3.000
 8ES  C14  C12  C13  118.16  3.000
 8ES  C11  C12  C13  121.92  3.000
 8ES  N4   N5   C13  106.42  3.000
 8ES  N5   N4   N3   106.26  3.000
 8ES  C13  N2   N3   101.69  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
 8ES  CONST_01  C13  N5   N4   N3      0.00   0.0  0
 8ES  CONST_02  N5   C13  N2   N3      0.00   0.0  0
 8ES  CONST_03  C12  C13  N2   N3    180.00   0.0  0
 8ES  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 8ES  CONST_05  C10  C18  C19  C7      0.00   0.0  0
 8ES  CONST_06  C18  C19  C7   C8      0.00   0.0  0
 8ES  CONST_07  C18  C10  C9   C8      0.00   0.0  0
 8ES  CONST_08  C11  C10  C9   C8    180.00   0.0  0
 8ES  CONST_09  C16  C17  C11  C10   180.00   0.0  0
 8ES  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 8ES  CONST_11  C14  C12  C11  C10   180.00   0.0  0
 8ES  CONST_12  C17  C11  C12  C13   180.00   0.0  0
 8ES  CONST_13  C15  C14  C12  C13   180.00   0.0  0
 8ES  CONST_14  N4   N3   N2   C13     0.00   0.0  0
 8ES  CONST_15  C11  C17  C16  C15     0.00   0.0  0
 8ES  CONST_16  C11  C12  C14  C15     0.00   0.0  0
 8ES  CONST_19  C14  C12  C11  C17     0.00   0.0  0
 8ES  CONST_20  C14  C15  C16  C17     0.00   0.0  0
 8ES  CONST_21  C23  C    C1   C20     0.00   0.0  0
 8ES  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 8ES  CONST_23  C    C23  C22  C21     0.00   0.0  0
 8ES  CONST_24  C    C1   C20  C21     0.00   0.0  0
 8ES  CONST_25  C1   C    C23  C22     0.00   0.0  0
 8ES  CONST_26  C1   C20  C21  C22     0.00   0.0  0
 8ES  CONST_27  C28  S    C25  C26     0.00   0.0  0
 8ES  CONST_28  S    C28  C27  C26     0.00   0.0  0
 8ES  CONST_29  C25  C26  C27  C28     0.00   0.0  0
 8ES  CONST_30  C27  C28  S    C25     0.00   0.0  0
 8ES  CONST_31  C27  C26  C25  S       0.00   0.0  0
 8ES  CONST_32  C33  C32  C31  C30     0.00   0.0  0
 8ES  CONST_33  C33  C34  C35  C30     0.00   0.0  0
 8ES  CONST_34  C32  C31  C30  C35     0.00   0.0  0
 8ES  CONST_35  C32  C33  C34  C35     0.00   0.0  0
 8ES  CONST_36  C31  C32  C33  C34     0.00   0.0  0
 8ES  CONST_37  C31  C30  C35  C34     0.00   0.0  0
 8ES  CONST_38  C9   C8   C7   C19     0.00   0.0  0
 8ES  CONST_39  C9   C10  C18  C19     0.00   0.0  0
 8ES  CONST_40  C11  C10  C18  C19   180.00   0.0  0
 8ES  CONST_45  C12  C11  C17  C16     0.00   0.0  0
 8ES  CONST_46  C12  C14  C15  C16     0.00   0.0  0
 8ES  CONST_49  N4   N5   C13  C12   180.00   0.0  0
 8ES  CONST_50  N2   N3   N4   N5      0.00   0.0  0
 8ES  CONST_51  N2   C13  N5   N4      0.00   0.0  0
 8ES  CONST_52  C1   N    C2   N1      0.00   0.0  0
 8ES  CONST_53  N    C2   N1   C5      0.00   0.0  0
 8ES  CONST_54  C2   N1   C5   C       0.00   0.0  0
 8ES  CONST_55  C9   C8   C7   C6    180.00   0.0  0
 8ES  CONST_56  C18  C19  C7   C6    180.00   0.0  0
 8ES  CONST_57  N6   C22  C21  C20   180.00   0.0  0
 8ES  CONST_58  C27  C26  C25  C24   180.00   0.0  0
 8ES  CONST_59  C28  S    C25  C24   180.00   0.0  0
 8ES  CONST_60  C    C23  C22  N6    180.00   0.0  0
 8ES  CONST_61  C32  C31  C30  C29   180.00   0.0  0
 8ES  CONST_62  C34  C35  C30  C29   180.00   0.0  0
 8ES  CONST_63  C3   C2   N1   C5    180.00   0.0  0
 8ES  CONST_64  C    C5   N1   C6    180.00   0.0  0
 8ES  CONST_65  N    C2   N1   C6    180.00   0.0  0
 8ES  CONST_66  C3   C2   N    C1    180.00   0.0  0
 8ES  CONST_67  C2   N1   C5   O     180.00   0.0  0
 8ES  CONST_68  H22  C23  C    C5      0.00   0.0  0
 8ES  CONST_69  H27  C9   C8   C7    180.00   0.0  0
 8ES  CONST_70  H26  C18  C19  C7    180.00   0.0  0
 8ES  CONST_71  H25  C19  C7   C8    180.00   0.0  0
 8ES  CONST_72  H7   C8   C9   C10   180.00   0.0  0
 8ES  CONST_73  H9   C17  C11  C10     0.00   0.0  0
 8ES  CONST_74  H29  C14  C12  C13     0.00   0.0  0
 8ES  CONST_75  H1   N3   N2   C13   180.00   0.0  0
 8ES  CONST_76  H8   C15  C16  C17   180.00   0.0  0
 8ES  CONST_77  H10  C20  C21  C22   180.00   0.0  0
 8ES  CONST_78  H13  C28  C27  C26   180.00   0.0  0
 8ES  CONST_79  H12  C26  C27  C28   180.00   0.0  0
 8ES  CONST_80  H14  C27  C26  C25   180.00   0.0  0
 8ES  CONST_81  H20  C32  C31  C30   180.00   0.0  0
 8ES  CONST_82  H18  C34  C35  C30   180.00   0.0  0
 8ES  CONST_83  H21  C31  C30  C35   180.00   0.0  0
 8ES  CONST_84  H19  C33  C34  C35   180.00   0.0  0
 8ES  CONST_85  H17  C35  C34  C33   180.00   0.0  0
 8ES  CONST_86  H11  C21  C20  C1    180.00   0.0  0
 8ES  CONST_87  H28  C16  C17  C11   180.00   0.0  0
 8ES  CONST_93  O    C5   N1   C6      0.00   0.0  0
 8ES  CONST_94  C3   C2   N1   C6      0.00   0.0  0
 8ES  CONST_95  O1   C24  N6   C22   180.00   0.0  0
 8ES  CONST_96  C29  N6   C24  C25   180.00   0.0  0
 8ES  CONST_97  C29  N6   C24  O1      0.00   0.0  0
 8ES  Var_01    C8   C7   C6   N1   -141.68  30.0  2
 8ES  Var_02    C7   C6   N1   C5   -101.50  30.0  2
 8ES  Var_03    C4   C3   C2   N1    178.78  30.0  3
 8ES  Var_04    C30  C29  N6   C22    65.02  30.0  1
 8ES  Var_05    N6   C24  C25  C26  -168.31  30.0  2
 8ES  Var_06    C31  C30  C29  N6   -100.62  30.0  2
 8ES  Var_07    H2   C4   C3   C2    179.56  30.0  3

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
 8ES  plan-1  C24  0.020
 8ES  plan-1  C26  0.020
 8ES  plan-1  C28  0.020
 8ES  plan-1  C25  0.020
 8ES  plan-1  S    0.020
 8ES  plan-1  C27  0.020
 8ES  plan-1  H12  0.020
 8ES  plan-1  H13  0.020
 8ES  plan-1  H14  0.020
 8ES  plan-2  N3   0.020
 8ES  plan-2  C13  0.020
 8ES  plan-2  C12  0.020
 8ES  plan-2  N5   0.020
 8ES  plan-2  N4   0.020
 8ES  plan-2  N2   0.020
 8ES  plan-2  H1   0.020
 8ES  plan-3  C6   0.020
 8ES  plan-3  C7   0.020
 8ES  plan-3  C8   0.020
 8ES  plan-3  C10  0.020
 8ES  plan-3  C19  0.020
 8ES  plan-3  C18  0.020
 8ES  plan-3  C9   0.020
 8ES  plan-3  C11  0.020
 8ES  plan-3  H7   0.020
 8ES  plan-3  H25  0.020
 8ES  plan-3  H26  0.020
 8ES  plan-3  H27  0.020
 8ES  plan-4  C29  0.020
 8ES  plan-4  C30  0.020
 8ES  plan-4  C35  0.020
 8ES  plan-4  C34  0.020
 8ES  plan-4  C33  0.020
 8ES  plan-4  C32  0.020
 8ES  plan-4  C31  0.020
 8ES  plan-4  H17  0.020
 8ES  plan-4  H18  0.020
 8ES  plan-4  H19  0.020
 8ES  plan-4  H20  0.020
 8ES  plan-4  H21  0.020
 8ES  plan-5  C10  0.020
 8ES  plan-5  C13  0.020
 8ES  plan-5  C15  0.020
 8ES  plan-5  C17  0.020
 8ES  plan-5  C11  0.020
 8ES  plan-5  C16  0.020
 8ES  plan-5  C14  0.020
 8ES  plan-5  C12  0.020
 8ES  plan-5  H8   0.020
 8ES  plan-5  H9   0.020
 8ES  plan-5  H28  0.020
 8ES  plan-5  H29  0.020
 8ES  plan-6  N1   0.020
 8ES  plan-6  C5   0.020
 8ES  plan-6  C6   0.020
 8ES  plan-6  C20  0.020
 8ES  plan-6  C21  0.020
 8ES  plan-6  C22  0.020
 8ES  plan-6  N6   0.020
 8ES  plan-6  C1   0.020
 8ES  plan-6  C23  0.020
 8ES  plan-6  C    0.020
 8ES  plan-6  O    0.020
 8ES  plan-6  C2   0.020
 8ES  plan-6  C3   0.020
 8ES  plan-6  N    0.020
 8ES  plan-6  H10  0.020
 8ES  plan-6  H11  0.020
 8ES  plan-6  H22  0.020
 8ES  plan-7  C22  0.020
 8ES  plan-7  C24  0.020
 8ES  plan-7  O1   0.020
 8ES  plan-7  C25  0.020
 8ES  plan-7  N6   0.020
 8ES  plan-7  C29  0.020

