# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 08:51:38 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: 4-(dimethylamino)-~{N}-[(5~{Z})-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nc(c2ccc(F)cc2)c(n1C)c3ccnc(Nc4ccc5N=Nc6ccc(NC(=O)CCCN(C)C)cc6CCc5c4)c3
#
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
 0EI  0EI  4-(dimethylamino)-~{N}-[(5~{Z})-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide  ligand  84  47  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0EI
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
 0EI  N1   N  N     0  -0.217  -2.7580  29.1238  30.6802
 0EI  C2   C  CR16  0  -0.359  -2.7322  28.6827  27.0189
 0EI  N3   N  NH1   0  -0.774   3.5812  28.6023  30.0093
 0EI  C4   C  CR6   0   0.109  -2.5963  28.5102  29.4056
 0EI  N4   N  N     0  -0.421   5.1808  22.7678  33.6268
 0EI  C5   C  CR6   0   0.093  -0.4623  28.9613  31.0353
 0EI  C6   C  CR16  0  -0.252   0.3657  30.0774  30.9336
 0EI  C23  C  CR6   0   0.515   9.3724  25.3416  34.8177
 0EI  C22  C  CR16  0  -0.396   8.4586  26.2471  34.3144
 0EI  C21  C  CR16  0  -0.299   7.2849  25.7664  33.7555
 0EI  C24  C  CR16  0  -0.398   9.1478  23.9791  34.7805
 0EI  C25  C  CR16  0  -0.281   7.9702  23.5150  34.2161
 0EI  C20  C  CR6   0   0.015   7.0252  24.3969  33.6896
 0EI  C19  C  CR5   0   0.086   5.7803  23.8783  33.1191
 0EI  C26  C  CR5   0   0.224   4.0874  22.5913  32.9291
 0EI  S    S  S2    0   0.017   2.9792  21.2596  33.1448
 0EI  C27  C  CH3   0  -0.763   1.5509  22.1057  33.8833
 0EI  N5   N  NR5   0  -0.444   3.9443  23.5463  31.9745
 0EI  C28  C  CH3   0  -0.553   2.8921  23.6157  30.9837
 0EI  C18  C  CR5   0   0.312   5.0221  24.3835  32.0843
 0EI  C17  C  CR6   0   0.101   5.2307  25.5357  31.2052
 0EI  C16  C  CR16  0  -0.432   4.2567  26.5136  31.0871
 0EI  C29  C  CR16  0  -0.390   6.4155  25.6699  30.4804
 0EI  C30  C  CR16  0  -0.049   6.5558  26.7912  29.6850
 0EI  N6   N  N     0  -0.455   5.6208  27.7203  29.5396
 0EI  C15  C  CR6   0   0.489   4.4798  27.5858  30.2127
 0EI  C8   C  CR6   0   0.393   2.2443  28.6918  30.3735
 0EI  C7   C  CR16  0  -0.346   1.6979  29.9564  30.6005
 0EI  C9   C  CR16  0  -0.410   1.4089  27.5834  30.4810
 0EI  C10  C  CR6   0   0.142   0.0645  27.6834  30.8360
 0EI  N2   N  N     0  -0.222  -1.7990  29.2772  31.4368
 0EI  C11  C  CH2   0  -0.482  -0.6842  26.3916  31.0430
 0EI  C12  C  CH2   0  -0.536  -2.1372  26.3362  30.5488
 0EI  C13  C  CR6   0   0.169  -2.3447  27.1453  29.3052
 0EI  C3   C  CR16  0  -0.260  -2.8289  29.2680  28.2658
 0EI  C14  C  CR16  0  -0.405  -2.2751  26.5573  28.0474
 0EI  C1   C  CR6   0   0.392  -2.4463  27.3201  26.8924
 0EI  N    N  NH1   0  -0.748  -2.3766  26.8060  25.5949
 0EI  C    C  C     0   0.547  -1.9025  25.6020  25.1743
 0EI  O    O  O     0  -0.466  -1.4818  24.7436  25.9299
 0EI  C31  C  CH2   0  -0.569  -1.9462  25.3978  23.6772
 0EI  C32  C  CH2   0  -0.459  -0.6206  24.8748  23.1311
 0EI  C33  C  CH2   0  -0.273  -0.6620  24.6578  21.6246
 0EI  N7   N  NT    0  -0.402  -1.7111  23.7554  21.1903
 0EI  C35  C  CH3   0  -0.522  -1.4948  22.3981  21.6407
 0EI  C34  C  CH3   0  -0.513  -1.8754  23.8018  19.7543
 0EI  H1   H  HCR6  0   0.273  -2.8849  29.2880  26.1332
 0EI  H2   H  HNH1  0   0.400   3.9773  29.4100  29.5518
 0EI  H3   H  HCR6  0   0.265  -0.0491  31.0591  31.1259
 0EI  H4   H  HCR6  0   0.279   8.6503  27.3107  34.3698
 0EI  H5   H  HCR6  0   0.264   6.5570  26.4774  33.3881
 0EI  H6   H  HCR6  0   0.278   9.8790  23.2899  35.1826
 0EI  H7   H  HCR6  0   0.259   7.7872  22.4491  34.1804
 0EI  H8   H  HCH3  0   0.285   0.8172  21.3326  34.1042
 0EI  H9   H  HCH3  0   0.278   1.8351  22.6017  34.8078
 0EI  H10  H  HCH3  0   0.276   1.1092  22.8209  33.1930
 0EI  H11  H  HCH3  0   0.277   3.3000  23.9468  30.0322
 0EI  H12  H  HCH3  0   0.277   2.4663  22.6241  30.8557
 0EI  H13  H  HCH3  0   0.270   2.1034  24.3017  31.2899
 0EI  H14  H  HCR6  0   0.297   3.3626  26.4613  31.6909
 0EI  H15  H  HCR6  0   0.263   7.1981  24.9266  30.5362
 0EI  H16  H  HCR6  0   0.264   7.4696  26.9448  29.1213
 0EI  H17  H  HCR6  0   0.272   2.3189  30.8404  30.5240
 0EI  H18  H  HCR6  0   0.287   1.7928  26.5971  30.2577
 0EI  H19  H  HCH2  0   0.268  -0.6646  26.1406  32.1075
 0EI  H20  H  HCH2  0   0.257  -0.1175  25.6041  30.5435
 0EI  H21  H  HCH2  0   0.255  -2.8143  26.6732  31.3348
 0EI  H22  H  HCH2  0   0.273  -2.3914  25.2931  30.3594
 0EI  H23  H  HCR6  0   0.265  -3.0683  30.3201  28.3531
 0EI  H24  H  HCR6  0   0.278  -2.0862  25.4976  27.9830
 0EI  H25  H  HNH1  0   0.415  -2.6569  27.4490  24.8700
 0EI  H26  H  HCH2  0   0.249  -2.2218  26.3171  23.1548
 0EI  H27  H  HCH2  0   0.273  -2.7395  24.6757  23.4654
 0EI  H28  H  HCH2  0   0.237  -0.3394  23.9570  23.6498
 0EI  H29  H  HCH2  0   0.243   0.1737  25.5963  23.3391
 0EI  H30  H  HCH2  0   0.203   0.3321  24.3135  21.2892
 0EI  H31  H  HCH2  0   0.227  -0.8334  25.6242  21.1413
 0EI  H33  H  HCH3  0   0.232  -2.3027  21.7580  21.2842
 0EI  H34  H  HCH3  0   0.190  -0.5452  21.9693  21.2815
 0EI  H35  H  HCH3  0   0.235  -1.4941  22.3398  22.7294
 0EI  H36  H  HCH3  0   0.230  -2.0994  24.8207  19.4346
 0EI  H37  H  HCH3  0   0.188  -0.9839  23.4663  19.2009
 0EI  H38  H  HCH3  0   0.230  -2.7098  23.1672  19.4512
 0EI  F    F  F     0  -0.314  10.5079  25.8002  35.3671

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
 0EI  C35  N7   single    1.446  0.020  1.446
 0EI  C33  N7   single    1.450  0.020  1.450
 0EI  C33  C32  single    1.523  0.020  1.523
 0EI  N7   C34  single    1.446  0.020  1.446
 0EI  C32  C31  single    1.526  0.020  1.526
 0EI  C31  C    single    1.512  0.020  1.512
 0EI  C    N    single    1.361  0.020  1.361
 0EI  C    O    double    1.219  0.020  1.219
 0EI  N    C1   single    1.397  0.020  1.397
 0EI  C1   C2   aromatic  1.398  0.020  1.398
 0EI  C1   C14  aromatic  1.395  0.020  1.395
 0EI  C2   C3   aromatic  1.381  0.020  1.381
 0EI  C14  C13  aromatic  1.390  0.020  1.390
 0EI  C3   C4   aromatic  1.388  0.020  1.388
 0EI  C13  C4   aromatic  1.391  0.020  1.391
 0EI  C13  C12  single    1.498  0.020  1.498
 0EI  C4   N1   single    1.424  0.020  1.424
 0EI  C11  C12  single    1.536  0.020  1.536
 0EI  C11  C10  single    1.507  0.020  1.507
 0EI  N1   N2   double    1.231  0.020  1.231
 0EI  C10  C5   aromatic  1.396  0.020  1.396
 0EI  C10  C9   aromatic  1.394  0.020  1.394
 0EI  N2   C5   single    1.431  0.020  1.431
 0EI  C5   C6   aromatic  1.393  0.020  1.393
 0EI  S    C27  single    1.817  0.020  1.817
 0EI  S    C26  single    1.746  0.020  1.746
 0EI  C28  N5   single    1.447  0.020  1.447
 0EI  C9   C8   aromatic  1.392  0.020  1.392
 0EI  C6   C7   aromatic  1.379  0.020  1.379
 0EI  N5   C26  aromatic  1.358  0.020  1.358
 0EI  N5   C18  aromatic  1.369  0.020  1.369
 0EI  C26  N4   aromatic  1.309  0.020  1.309
 0EI  C8   C7   aromatic  1.396  0.020  1.396
 0EI  C8   N3   single    1.388  0.020  1.388
 0EI  C16  C17  aromatic  1.385  0.020  1.385
 0EI  C16  C15  aromatic  1.401  0.020  1.401
 0EI  C18  C17  single    1.464  0.020  1.464
 0EI  C18  C19  aromatic  1.379  0.020  1.379
 0EI  N3   C15  single    1.372  0.020  1.372
 0EI  N4   C19  aromatic  1.360  0.020  1.360
 0EI  C17  C29  aromatic  1.395  0.020  1.395
 0EI  C15  N6   aromatic  1.332  0.020  1.332
 0EI  C29  C30  aromatic  1.382  0.020  1.382
 0EI  N6   C30  aromatic  1.326  0.020  1.326
 0EI  C19  C20  single    1.464  0.020  1.464
 0EI  C25  C20  aromatic  1.396  0.020  1.396
 0EI  C25  C24  aromatic  1.386  0.020  1.386
 0EI  C20  C21  aromatic  1.396  0.020  1.396
 0EI  C24  C23  aromatic  1.381  0.020  1.381
 0EI  C21  C22  aromatic  1.386  0.020  1.386
 0EI  C23  C22  aromatic  1.381  0.020  1.381
 0EI  C23  F    single    1.342  0.020  1.342
 0EI  C2   H1   single    0.930  0.020  1.080
 0EI  N3   H2   single    0.860  0.020  1.020
 0EI  C6   H3   single    0.930  0.020  1.080
 0EI  C22  H4   single    0.930  0.020  1.080
 0EI  C21  H5   single    0.930  0.020  1.080
 0EI  C24  H6   single    0.930  0.020  1.080
 0EI  C25  H7   single    0.930  0.020  1.080
 0EI  C27  H8   single    0.970  0.020  1.090
 0EI  C27  H9   single    0.970  0.020  1.090
 0EI  C27  H10  single    0.970  0.020  1.090
 0EI  C28  H11  single    0.970  0.020  1.090
 0EI  C28  H12  single    0.970  0.020  1.090
 0EI  C28  H13  single    0.970  0.020  1.090
 0EI  C16  H14  single    0.930  0.020  1.080
 0EI  C29  H15  single    0.930  0.020  1.080
 0EI  C30  H16  single    0.930  0.020  1.080
 0EI  C7   H17  single    0.930  0.020  1.080
 0EI  C9   H18  single    0.930  0.020  1.080
 0EI  C11  H19  single    0.970  0.020  1.090
 0EI  C11  H20  single    0.970  0.020  1.090
 0EI  C12  H21  single    0.970  0.020  1.090
 0EI  C12  H22  single    0.970  0.020  1.090
 0EI  C3   H23  single    0.930  0.020  1.080
 0EI  C14  H24  single    0.930  0.020  1.080
 0EI  N    H25  single    0.860  0.020  1.020
 0EI  C31  H26  single    0.970  0.020  1.090
 0EI  C31  H27  single    0.970  0.020  1.090
 0EI  C32  H28  single    0.970  0.020  1.090
 0EI  C32  H29  single    0.970  0.020  1.090
 0EI  C33  H30  single    0.970  0.020  1.090
 0EI  C33  H31  single    0.970  0.020  1.090
 0EI  C35  H33  single    0.970  0.020  1.090
 0EI  C35  H34  single    0.970  0.020  1.090
 0EI  C35  H35  single    0.970  0.020  1.090
 0EI  C34  H36  single    0.970  0.020  1.090
 0EI  C34  H37  single    0.970  0.020  1.090
 0EI  C34  H38  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
 0EI  N2   N1   C4   121.03  3.000
 0EI  H1   C2   C1   119.95  3.000
 0EI  H1   C2   C3   119.44  3.000
 0EI  C1   C2   C3   120.61  3.000
 0EI  H2   N3   C8   116.44  3.000
 0EI  H2   N3   C15  113.77  3.000
 0EI  C8   N3   C15  129.76  3.000
 0EI  C3   C4   C13  120.43  3.000
 0EI  C13  C4   N1   120.52  3.000
 0EI  C3   C4   N1   118.73  3.000
 0EI  C26  N4   C19  106.22  3.000
 0EI  N2   C5   C10  126.47  3.000
 0EI  N2   C5   C6   113.50  3.000
 0EI  C10  C5   C6   119.89  3.000
 0EI  H3   C6   C7   119.51  3.000
 0EI  H3   C6   C5   119.05  3.000
 0EI  C7   C6   C5   121.44  3.000
 0EI  C24  C23  C22  121.95  3.000
 0EI  C22  C23  F    119.00  3.000
 0EI  C24  C23  F    119.05  3.000
 0EI  H4   C22  C21  120.77  3.000
 0EI  H4   C22  C23  120.55  3.000
 0EI  C21  C22  C23  118.67  3.000
 0EI  H5   C21  C20  120.25  3.000
 0EI  H5   C21  C22  118.61  3.000
 0EI  C20  C21  C22  121.13  3.000
 0EI  H6   C24  C25  120.81  3.000
 0EI  H6   C24  C23  120.55  3.000
 0EI  C25  C24  C23  118.65  3.000
 0EI  H7   C25  C20  119.70  3.000
 0EI  H7   C25  C24  119.14  3.000
 0EI  C20  C25  C24  121.15  3.000
 0EI  C19  C20  C25  119.92  3.000
 0EI  C25  C20  C21  118.45  3.000
 0EI  C19  C20  C21  121.61  3.000
 0EI  C18  C19  C20  129.07  3.000
 0EI  C20  C19  N4   121.22  3.000
 0EI  C18  C19  N4   109.69  3.000
 0EI  N5   C26  S    123.81  3.000
 0EI  N5   C26  N4   111.58  3.000
 0EI  S    C26  N4   124.56  3.000
 0EI  C27  S    C26  101.19  3.000
 0EI  H10  C27  H9   110.24  3.000
 0EI  H10  C27  H8   108.79  3.000
 0EI  H9   C27  H8   109.13  3.000
 0EI  H10  C27  S    111.56  3.000
 0EI  H9   C27  S    110.65  3.000
 0EI  H8   C27  S    106.36  3.000
 0EI  C18  N5   C28  126.73  3.000
 0EI  C18  N5   C26  106.90  3.000
 0EI  C28  N5   C26  126.28  3.000
 0EI  H13  C28  H12  108.91  3.000
 0EI  H13  C28  H11  109.03  3.000
 0EI  H12  C28  H11  108.78  3.000
 0EI  H13  C28  N5   111.36  3.000
 0EI  H12  C28  N5   108.77  3.000
 0EI  H11  C28  N5   109.94  3.000
 0EI  C17  C18  N5   123.04  3.000
 0EI  C17  C18  C19  131.35  3.000
 0EI  N5   C18  C19  105.61  3.000
 0EI  C29  C17  C16  119.00  3.000
 0EI  C29  C17  C18  120.56  3.000
 0EI  C16  C17  C18  120.44  3.000
 0EI  H14  C16  C15  121.18  3.000
 0EI  H14  C16  C17  120.00  3.000
 0EI  C15  C16  C17  118.78  3.000
 0EI  H15  C29  C30  120.95  3.000
 0EI  H15  C29  C17  121.46  3.000
 0EI  C30  C29  C17  117.59  3.000
 0EI  H16  C30  N6   115.97  3.000
 0EI  H16  C30  C29  119.97  3.000
 0EI  N6   C30  C29  124.06  3.000
 0EI  C15  N6   C30  118.56  3.000
 0EI  N6   C15  C16  121.95  3.000
 0EI  N6   C15  N3   114.30  3.000
 0EI  C16  C15  N3   123.71  3.000
 0EI  C9   C8   C7   118.27  3.000
 0EI  C7   C8   N3   118.55  3.000
 0EI  C9   C8   N3   123.15  3.000
 0EI  H17  C7   C8   120.23  3.000
 0EI  H17  C7   C6   119.97  3.000
 0EI  C8   C7   C6   119.80  3.000
 0EI  H18  C9   C10  117.40  3.000
 0EI  H18  C9   C8   119.80  3.000
 0EI  C10  C9   C8   122.77  3.000
 0EI  C11  C10  C9   116.90  3.000
 0EI  C9   C10  C5   117.76  3.000
 0EI  C11  C10  C5   125.26  3.000
 0EI  C5   N2   N1   121.85  3.000
 0EI  H20  C11  H19  105.70  3.000
 0EI  H20  C11  C12  108.54  3.000
 0EI  H19  C11  C12  108.78  3.000
 0EI  H20  C11  C10  107.31  3.000
 0EI  H19  C11  C10  108.74  3.000
 0EI  C12  C11  C10  117.17  3.000
 0EI  H22  C12  H21  106.02  3.000
 0EI  H22  C12  C13  109.90  3.000
 0EI  H21  C12  C13  110.20  3.000
 0EI  H22  C12  C11  108.12  3.000
 0EI  H21  C12  C11  110.13  3.000
 0EI  C13  C12  C11  112.26  3.000
 0EI  C14  C13  C12  121.04  3.000
 0EI  C12  C13  C4   119.66  3.000
 0EI  C14  C13  C4   119.29  3.000
 0EI  H23  C3   C4   120.10  3.000
 0EI  H23  C3   C2   120.01  3.000
 0EI  C4   C3   C2   119.88  3.000
 0EI  H24  C14  C1   120.63  3.000
 0EI  H24  C14  C13  118.59  3.000
 0EI  C1   C14  C13  120.78  3.000
 0EI  N    C1   C14  124.17  3.000
 0EI  C14  C1   C2   118.90  3.000
 0EI  N    C1   C2   116.93  3.000
 0EI  H25  N    C    116.03  3.000
 0EI  H25  N    C1   114.76  3.000
 0EI  C    N    C1   129.05  3.000
 0EI  C31  C    O    121.93  3.000
 0EI  O    C    N    123.50  3.000
 0EI  C31  C    N    114.56  3.000
 0EI  H27  C31  H26  106.26  3.000
 0EI  H27  C31  C32  109.55  3.000
 0EI  H26  C31  C32  109.65  3.000
 0EI  H27  C31  C    107.58  3.000
 0EI  H26  C31  C    111.53  3.000
 0EI  C32  C31  C    112.07  3.000
 0EI  H29  C32  H28  106.11  3.000
 0EI  H29  C32  C33  107.59  3.000
 0EI  H28  C32  C33  110.95  3.000
 0EI  H29  C32  C31  109.68  3.000
 0EI  H28  C32  C31  110.00  3.000
 0EI  C33  C32  C31  112.29  3.000
 0EI  H31  C33  H30  106.39  3.000
 0EI  H31  C33  N7   107.70  3.000
 0EI  H30  C33  N7   111.49  3.000
 0EI  H31  C33  C32  108.39  3.000
 0EI  H30  C33  C32  108.69  3.000
 0EI  N7   C33  C32  113.87  3.000
 0EI  C34  N7   C35  110.88  3.000
 0EI  C34  N7   C33  111.08  3.000
 0EI  C35  N7   C33  112.49  3.000
 0EI  H35  C35  H34  107.70  3.000
 0EI  H35  C35  H33  107.19  3.000
 0EI  H34  C35  H33  107.66  3.000
 0EI  H35  C35  N7   111.18  3.000
 0EI  H34  C35  N7   113.11  3.000
 0EI  H33  C35  N7   109.77  3.000
 0EI  H38  C34  H37  107.59  3.000
 0EI  H38  C34  H36  107.74  3.000
 0EI  H37  C34  H36  107.66  3.000
 0EI  H38  C34  N7   110.12  3.000
 0EI  H37  C34  N7   113.39  3.000
 0EI  H36  C34  N7   110.14  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
 0EI  CONST_01  C13  C14  C1   C2      0.00   0.0  0
 0EI  CONST_02  C13  C4   C3   C2      0.00   0.0  0
 0EI  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 0EI  CONST_04  C1   C14  C13  C4      0.00   0.0  0
 0EI  CONST_05  C18  N5   C26  N4      0.00   0.0  0
 0EI  CONST_06  N5   C18  C19  N4      0.00   0.0  0
 0EI  CONST_07  C17  C18  C19  N4    180.00   0.0  0
 0EI  CONST_10  C8   C9   C10  C5      0.00   0.0  0
 0EI  CONST_11  C8   C7   C6   C5      0.00   0.0  0
 0EI  CONST_12  C9   C10  C5   C6      0.00   0.0  0
 0EI  CONST_13  C9   C8   C7   C6      0.00   0.0  0
 0EI  CONST_14  C20  C25  C24  C23     0.00   0.0  0
 0EI  CONST_15  C20  C21  C22  C23     0.00   0.0  0
 0EI  CONST_16  C19  C20  C21  C22   180.00   0.0  0
 0EI  CONST_17  C25  C20  C21  C22     0.00   0.0  0
 0EI  CONST_18  C25  C24  C23  C22     0.00   0.0  0
 0EI  CONST_20  C24  C25  C20  C21     0.00   0.0  0
 0EI  CONST_21  C24  C23  C22  C21     0.00   0.0  0
 0EI  CONST_22  C19  C20  C25  C24   180.00   0.0  0
 0EI  CONST_24  N5   C18  C19  C20   180.00   0.0  0
 0EI  CONST_25  C17  C18  C19  C20     0.00   0.0  0
 0EI  CONST_26  C26  N4   C19  C20   180.00   0.0  0
 0EI  CONST_27  C26  N5   C18  C19     0.00   0.0  0
 0EI  CONST_30  N5   C26  N4   C19     0.00   0.0  0
 0EI  CONST_31  C17  C18  N5   C26   180.00   0.0  0
 0EI  CONST_32  C18  C19  N4   C26     0.00   0.0  0
 0EI  CONST_35  C15  C16  C17  C18   180.00   0.0  0
 0EI  CONST_36  C30  C29  C17  C18   180.00   0.0  0
 0EI  CONST_37  N6   C15  C16  C17     0.00   0.0  0
 0EI  CONST_38  N6   C30  C29  C17     0.00   0.0  0
 0EI  CONST_39  C30  C29  C17  C16     0.00   0.0  0
 0EI  CONST_40  C30  N6   C15  C16     0.00   0.0  0
 0EI  CONST_41  C15  C16  C17  C29     0.00   0.0  0
 0EI  CONST_42  C15  N6   C30  C29     0.00   0.0  0
 0EI  CONST_43  C10  C5   C6   C7      0.00   0.0  0
 0EI  CONST_44  C10  C9   C8   C7      0.00   0.0  0
 0EI  CONST_45  C14  C1   C2   C3      0.00   0.0  0
 0EI  CONST_46  C14  C13  C4   C3      0.00   0.0  0
 0EI  CONST_47  C10  C9   C8   N3    180.00   0.0  0
 0EI  CONST_48  C6   C7   C8   N3    180.00   0.0  0
 0EI  CONST_49  C17  C16  C15  N3    180.00   0.0  0
 0EI  CONST_50  C30  N6   C15  N3    180.00   0.0  0
 0EI  CONST_51  C28  N5   C26  N4    180.00   0.0  0
 0EI  CONST_52  C25  C24  C23  F     180.00   0.0  0
 0EI  CONST_53  C21  C22  C23  F     180.00   0.0  0
 0EI  CONST_54  C28  N5   C18  C19   180.00   0.0  0
 0EI  CONST_55  S    C26  N4   C19   180.00   0.0  0
 0EI  CONST_56  C18  N5   C26  S     180.00   0.0  0
 0EI  CONST_57  C17  C18  N5   C28     0.00   0.0  0
 0EI  CONST_58  N    C1   C14  C13   180.00   0.0  0
 0EI  CONST_59  N    C1   C2   C3    180.00   0.0  0
 0EI  CONST_60  H23  C3   C4   N1      0.00   0.0  0
 0EI  CONST_61  H24  C14  C1   C2    180.00   0.0  0
 0EI  CONST_62  H1   C2   C3   C4    180.00   0.0  0
 0EI  CONST_63  H18  C9   C10  C5    180.00   0.0  0
 0EI  CONST_64  H17  C7   C6   C5    180.00   0.0  0
 0EI  CONST_65  H7   C25  C24  C23   180.00   0.0  0
 0EI  CONST_66  H5   C21  C22  C23   180.00   0.0  0
 0EI  CONST_67  H6   C24  C23  C22   180.00   0.0  0
 0EI  CONST_68  H4   C22  C23  C24   180.00   0.0  0
 0EI  CONST_69  H14  C16  C17  C18     0.00   0.0  0
 0EI  CONST_70  H15  C29  C17  C18     0.00   0.0  0
 0EI  CONST_71  H16  C30  C29  C17   180.00   0.0  0
 0EI  CONST_72  H3   C6   C7   C8    180.00   0.0  0
 0EI  CONST_73  C    N    C1   C2    180.00   0.0  0
 0EI  CONST_74  C    N    C1   C14     0.00   0.0  0
 0EI  CONST_75  H25  N    C1   C2      0.00   0.0  0
 0EI  CONST_76  C31  C    N    C1    180.00   0.0  0
 0EI  CONST_77  O    C    N    C1      0.00   0.0  0
 0EI  Var_01    C10  C5   N2   N1    -71.07  30.0  1
 0EI  Var_02    C11  C12  C13  C4    -84.65  30.0  1
 0EI  Var_03    C12  C11  C10  C5     41.80  30.0  1
 0EI  Var_04    C13  C12  C11  C10    34.20  30.0  1
 0EI  Var_05    C3   C4   N1   N2   -115.14  30.0  1
 0EI  Var_06    C8   N3   C15  C16   -13.17  30.0  2
 0EI  Var_07    C9   C8   N3   C15   -29.90  30.0  1
 0EI  Var_08    N5   C26  S    C27   -73.42  30.0  2
 0EI  Var_09    H11  C28  N5   C26  -140.92  30.0  2
 0EI  Var_10    H8   C27  S    C26  -177.07  30.0  3
 0EI  Var_11    C32  C31  C    N     131.67  30.0  2
 0EI  Var_12    C33  C32  C31  C     179.59  30.0  2
 0EI  Var_13    N7   C33  C32  C31   -56.96  30.0  1
 0EI  Var_14    C35  N7   C33  C32   -66.77  30.0  3
 0EI  Var_15    H33  C35  N7   C33  -179.57  30.0  3
 0EI  Var_16    H36  C34  N7   C33   -57.66  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
 0EI  plan-1  N4   0.020
 0EI  plan-1  C20  0.020
 0EI  plan-1  C19  0.020
 0EI  plan-1  C26  0.020
 0EI  plan-1  S    0.020
 0EI  plan-1  N5   0.020
 0EI  plan-1  C28  0.020
 0EI  plan-1  C18  0.020
 0EI  plan-1  C17  0.020
 0EI  plan-2  C23  0.020
 0EI  plan-2  C22  0.020
 0EI  plan-2  C21  0.020
 0EI  plan-2  C24  0.020
 0EI  plan-2  C25  0.020
 0EI  plan-2  C20  0.020
 0EI  plan-2  C19  0.020
 0EI  plan-2  H4   0.020
 0EI  plan-2  H5   0.020
 0EI  plan-2  H6   0.020
 0EI  plan-2  H7   0.020
 0EI  plan-2  F    0.020
 0EI  plan-3  N3   0.020
 0EI  plan-3  C5   0.020
 0EI  plan-3  C6   0.020
 0EI  plan-3  C8   0.020
 0EI  plan-3  C7   0.020
 0EI  plan-3  C9   0.020
 0EI  plan-3  C10  0.020
 0EI  plan-3  N2   0.020
 0EI  plan-3  C11  0.020
 0EI  plan-3  H3   0.020
 0EI  plan-3  H17  0.020
 0EI  plan-3  H18  0.020
 0EI  plan-4  N1   0.020
 0EI  plan-4  C2   0.020
 0EI  plan-4  C4   0.020
 0EI  plan-4  C12  0.020
 0EI  plan-4  C13  0.020
 0EI  plan-4  C3   0.020
 0EI  plan-4  C14  0.020
 0EI  plan-4  C1   0.020
 0EI  plan-4  N    0.020
 0EI  plan-4  H1   0.020
 0EI  plan-4  H23  0.020
 0EI  plan-4  H24  0.020
 0EI  plan-5  N3   0.020
 0EI  plan-5  C18  0.020
 0EI  plan-5  C17  0.020
 0EI  plan-5  C16  0.020
 0EI  plan-5  C29  0.020
 0EI  plan-5  C30  0.020
 0EI  plan-5  N6   0.020
 0EI  plan-5  C15  0.020
 0EI  plan-5  H14  0.020
 0EI  plan-5  H15  0.020
 0EI  plan-5  H16  0.020
 0EI  plan-6  C1   0.020
 0EI  plan-6  N    0.020
 0EI  plan-6  C    0.020
 0EI  plan-6  O    0.020
 0EI  plan-6  C31  0.020
 0EI  plan-6  H25  0.020

