# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 12:11:15 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(cc12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F)cc7
#
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
 9VY  9VY  2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide  ligand  68  44  .  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_9VY
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
 9VY  N1   N  N     0  -0.406  -2.0670   0.6635  -0.1624
 9VY  N3   N  NH1   0  -0.626   5.5597   2.6983   0.0268
 9VY  C4   C  CR16  0  -0.425   1.3834   1.1773  -0.3014
 9VY  C5   C  CR6   0   0.052   0.2725   0.4177  -0.6357
 9VY  C6   C  CR6   0   0.295   0.3791  -0.9813  -0.7728
 9VY  C7   C  CH3   0  -0.784  -2.5991  -1.2989  -3.0748
 9VY  C8   C  CH3   0  -0.525  -1.4490  -2.5143  -0.1022
 9VY  C10  C  CR6   0   0.161  -1.0269   1.0876  -0.8668
 9VY  C13  C  CR56  0   0.402  -6.5600   0.9097   0.9601
 9VY  C15  C  CR15  0  -0.409  -4.5181   0.0519   1.5670
 9VY  C17  C  CR16  0  -0.442  -8.0236  -0.2491   2.9963
 9VY  C20  C  C     0  -0.045  -5.7654   2.0284  -1.1669
 9VY  C21  C  CR66  0   0.356  -3.4453   2.2744  -1.2660
 9VY  C22  C  CR16  0  -0.250  -2.3634   2.7279  -1.9995
 9VY  C24  C  CR6   0  -0.057   6.0672  -0.4746   0.6526
 9VY  C26  C  CR16  0  -0.399   8.0963  -1.7262   0.2591
 9VY  C28  C  CR16  0  -0.394   8.0244  -0.0512   2.0050
 9VY  O4   O  O     0  -0.485   3.5546   3.1586   0.9456
 9VY  C31  C  CH3   0  -0.518   6.0847   4.0341   0.1829
 9VY  C    C  CR5   0  -0.178   3.9359   0.9458   0.2512
 9VY  C3   C  CR56  0   0.146   2.5985   0.5320  -0.0805
 9VY  N    N  N     0  -0.699  -0.7661  -1.7381  -1.1267
 9VY  S    S  S     0   1.323  -1.0419  -2.0787  -2.7159
 9VY  O2   O  OS    0  -0.663  -1.2321  -3.5147  -2.8751
 9VY  O1   O  OS    0  -0.657   0.0007  -1.4098  -3.4777
 9VY  C9   C  CR16  0  -0.349   1.5815  -1.6369  -0.5632
 9VY  C2   C  CR56  0   0.349   2.6612  -0.8518  -0.2131
 9VY  O    O  O     0  -0.455   3.9156  -1.2848   0.0355
 9VY  C1   C  CR5   0   0.433   4.6747  -0.1976   0.3197
 9VY  C29  C  CR16  0  -0.270   6.7034   0.2132   1.6871
 9VY  C27  C  CR6   0   0.534   8.6984  -1.0168   1.2809
 9VY  F1   F  F     0  -0.306   9.9755  -1.2786   1.5843
 9VY  C25  C  CR16  0  -0.262   6.7751  -1.4520  -0.0503
 9VY  C23  C  CR16  0  -0.294  -1.1351   2.1221  -1.7965
 9VY  C11  C  CR66  0   0.017  -3.2474   1.2356  -0.3481
 9VY  O3   O  O     0  -0.471  -4.6564   2.8641  -1.4032
 9VY  N2   N  N     0  -0.647  -5.6031   1.3540   0.0943
 9VY  C19  C  CR16  0  -0.324  -7.9346   1.1451   1.0002
 9VY  C18  C  CR16  0  -0.265  -8.6446   0.5586   2.0281
 9VY  C16  C  CR6   0   0.487  -6.6717  -0.4674   2.9227
 9VY  F    F  F     0  -0.307  -6.0595  -1.2382   3.8348
 9VY  C14  C  CR56  0  -0.163  -5.9002   0.0945   1.9083
 9VY  C12  C  CR56  0   0.432  -4.3841   0.8265   0.4498
 9VY  H20  H  HNH1  0   0.410   6.1141   2.0278  -0.4787
 9VY  H    H  HCR6  0   0.263   1.2984   2.2497  -0.1923
 9VY  H2   H  HCH3  0   0.288  -3.3637  -1.6735  -2.3982
 9VY  H1   H  HCH3  0   0.280  -2.4958  -0.2220  -2.9706
 9VY  H3   H  HCH3  0   0.308  -2.8661  -1.5489  -4.1004
 9VY  H5   H  HCH3  0   0.264  -1.5499  -1.8928   0.7834
 9VY  H6   H  HCH3  0   0.250  -2.4553  -2.7767  -0.4251
 9VY  H4   H  HCH3  0   0.250  -0.9135  -3.4299   0.1524
 9VY  H8   H  HCR5  0   0.261  -3.7232  -0.4552   2.0884
 9VY  H9   H  HCR6  0   0.276  -8.6056  -0.6967   3.7911
 9VY  H12  H  H     0   0.276  -6.6481   2.6623  -1.1431
 9VY  H13  H  H     0   0.260  -5.8631   1.2987  -1.9786
 9VY  H14  H  HCR6  0   0.292  -2.4788   3.5317  -2.7149
 9VY  H17  H  HCR6  0   0.290   8.6494  -2.4773  -0.2884
 9VY  H18  H  HCR6  0   0.290   8.5169   0.4764   2.8106
 9VY  H22  H  HCH3  0   0.253   7.1319   4.0251  -0.1044
 9VY  H21  H  HCH3  0   0.241   5.5605   4.7562  -0.4449
 9VY  H23  H  HCH3  0   0.243   6.0154   4.3655   1.2183
 9VY  H7   H  HCR6  0   0.286   1.6636  -2.7099  -0.6789
 9VY  H19  H  HCR6  0   0.278   6.1618   0.9458   2.2699
 9VY  H16  H  HCR6  0   0.277   6.3031  -1.9973  -0.8567
 9VY  H15  H  HCR6  0   0.282  -0.2722   2.4383  -2.3665
 9VY  H11  H  HCR6  0   0.271  -8.4342   1.7600   0.2640
 9VY  H10  H  HCR6  0   0.268  -9.7116   0.7218   2.0960
 9VY  C30  C  C     0   0.432   4.3353   2.3580   0.4457

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
 9VY  F    C16  single    1.342  0.020  1.342
 9VY  C7   S    single    1.778  0.020  1.778
 9VY  C17  C16  aromatic  1.371  0.020  1.371
 9VY  C17  C18  aromatic  1.406  0.020  1.406
 9VY  C16  C14  aromatic  1.393  0.020  1.393
 9VY  O1   S    double    1.454  0.020  1.454
 9VY  S    O2   double    1.457  0.020  1.457
 9VY  S    N    single    1.649  0.020  1.649
 9VY  C18  C19  aromatic  1.380  0.020  1.380
 9VY  C14  C15  aromatic  1.424  0.020  1.424
 9VY  C14  C13  aromatic  1.414  0.020  1.414
 9VY  C15  C12  aromatic  1.366  0.020  1.366
 9VY  N    C8   single    1.455  0.020  1.455
 9VY  N    C6   single    1.418  0.020  1.418
 9VY  C19  C13  aromatic  1.395  0.020  1.395
 9VY  C13  N2   aromatic  1.365  0.020  1.365
 9VY  C9   C6   aromatic  1.385  0.020  1.385
 9VY  C9   C2   aromatic  1.380  0.020  1.380
 9VY  C12  N2   aromatic  1.375  0.020  1.375
 9VY  C12  C11  aromatic  1.448  0.020  1.448
 9VY  C6   C5   aromatic  1.410  0.020  1.410
 9VY  C28  C29  aromatic  1.384  0.020  1.384
 9VY  C28  C27  aromatic  1.382  0.020  1.382
 9VY  C29  C24  aromatic  1.396  0.020  1.396
 9VY  O    C2   aromatic  1.350  0.020  1.350
 9VY  O    C1   aromatic  1.356  0.020  1.356
 9VY  N2   C20  single    1.439  0.020  1.439
 9VY  C2   C3   aromatic  1.392  0.020  1.392
 9VY  N1   C11  aromatic  1.325  0.020  1.325
 9VY  N1   C10  aromatic  1.326  0.020  1.326
 9VY  F1   C27  single    1.339  0.020  1.339
 9VY  C11  C21  aromatic  1.400  0.020  1.400
 9VY  C27  C26  aromatic  1.382  0.020  1.382
 9VY  C5   C10  single    1.480  0.020  1.480
 9VY  C5   C4   aromatic  1.387  0.020  1.387
 9VY  C24  C1   single    1.458  0.020  1.458
 9VY  C24  C25  aromatic  1.397  0.020  1.397
 9VY  C1   C    aromatic  1.363  0.020  1.363
 9VY  C10  C23  aromatic  1.395  0.020  1.395
 9VY  C3   C4   aromatic  1.393  0.020  1.393
 9VY  C3   C    aromatic  1.439  0.020  1.439
 9VY  C20  O3   single    1.409  0.020  1.409
 9VY  C26  C25  aromatic  1.384  0.020  1.384
 9VY  C21  O3   single    1.354  0.020  1.354
 9VY  C21  C22  aromatic  1.384  0.020  1.384
 9VY  C    C30  single    1.480  0.020  1.480
 9VY  C23  C22  aromatic  1.385  0.020  1.385
 9VY  C30  O4   double    1.225  0.020  1.225
 9VY  C30  N3   single    1.338  0.020  1.338
 9VY  N3   C31  single    1.444  0.020  1.444
 9VY  N3   H20  single    0.860  0.020  1.020
 9VY  C4   H    single    0.930  0.020  1.080
 9VY  C7   H2   single    0.970  0.020  1.090
 9VY  C7   H1   single    0.970  0.020  1.090
 9VY  C7   H3   single    0.970  0.020  1.090
 9VY  C8   H5   single    0.970  0.020  1.090
 9VY  C8   H6   single    0.970  0.020  1.090
 9VY  C8   H4   single    0.970  0.020  1.090
 9VY  C15  H8   single    0.930  0.020  1.080
 9VY  C17  H9   single    0.930  0.020  1.080
 9VY  C20  H12  single    0.970  0.020  1.090
 9VY  C20  H13  single    0.970  0.020  1.090
 9VY  C22  H14  single    0.930  0.020  1.080
 9VY  C26  H17  single    0.930  0.020  1.080
 9VY  C28  H18  single    0.930  0.020  1.080
 9VY  C31  H22  single    0.970  0.020  1.090
 9VY  C31  H21  single    0.970  0.020  1.090
 9VY  C31  H23  single    0.970  0.020  1.090
 9VY  C9   H7   single    0.930  0.020  1.080
 9VY  C29  H19  single    0.930  0.020  1.080
 9VY  C25  H16  single    0.930  0.020  1.080
 9VY  C23  H15  single    0.930  0.020  1.080
 9VY  C19  H11  single    0.930  0.020  1.080
 9VY  C18  H10  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
 9VY  C11  N1   C10  119.10  3.000
 9VY  H20  N3   C31  118.06  3.000
 9VY  H20  N3   C30  119.47  3.000
 9VY  C31  N3   C30  122.29  3.000
 9VY  H    C4   C3   120.79  3.000
 9VY  H    C4   C5   120.30  3.000
 9VY  C3   C4   C5   118.89  3.000
 9VY  C10  C5   C6   120.02  3.000
 9VY  C10  C5   C4   119.54  3.000
 9VY  C6   C5   C4   120.43  3.000
 9VY  C9   C6   N    119.10  3.000
 9VY  C9   C6   C5   121.37  3.000
 9VY  N    C6   C5   119.53  3.000
 9VY  H3   C7   H1   109.94  3.000
 9VY  H3   C7   H2   109.54  3.000
 9VY  H1   C7   H2   110.39  3.000
 9VY  H3   C7   S    107.71  3.000
 9VY  H1   C7   S    109.39  3.000
 9VY  H2   C7   S    109.82  3.000
 9VY  H4   C8   H6   108.69  3.000
 9VY  H4   C8   H5   109.60  3.000
 9VY  H6   C8   H5   107.08  3.000
 9VY  H4   C8   N    112.43  3.000
 9VY  H6   C8   N    110.69  3.000
 9VY  H5   C8   N    108.20  3.000
 9VY  C23  C10  C5   120.51  3.000
 9VY  C23  C10  N1   122.03  3.000
 9VY  C5   C10  N1   117.45  3.000
 9VY  C14  C13  C19  122.53  3.000
 9VY  C19  C13  N2   130.85  3.000
 9VY  C14  C13  N2   106.61  3.000
 9VY  H8   C15  C12  126.18  3.000
 9VY  H8   C15  C14  127.89  3.000
 9VY  C12  C15  C14  105.91  3.000
 9VY  H9   C17  C16  120.25  3.000
 9VY  H9   C17  C18  120.41  3.000
 9VY  C16  C17  C18  119.34  3.000
 9VY  H13  C20  H12  109.41  3.000
 9VY  H13  C20  N2   110.31  3.000
 9VY  H12  C20  N2   110.22  3.000
 9VY  H13  C20  O3   109.94  3.000
 9VY  H12  C20  O3   107.28  3.000
 9VY  N2   C20  O3   109.64  3.000
 9VY  O3   C21  C11  121.06  3.000
 9VY  O3   C21  C22  120.19  3.000
 9VY  C11  C21  C22  118.70  3.000
 9VY  H14  C22  C23  121.10  3.000
 9VY  H14  C22  C21  120.70  3.000
 9VY  C23  C22  C21  118.20  3.000
 9VY  C25  C24  C29  119.14  3.000
 9VY  C25  C24  C1   120.13  3.000
 9VY  C29  C24  C1   120.72  3.000
 9VY  H17  C26  C25  120.83  3.000
 9VY  H17  C26  C27  120.52  3.000
 9VY  C25  C26  C27  118.64  3.000
 9VY  H18  C28  C27  120.59  3.000
 9VY  H18  C28  C29  120.82  3.000
 9VY  C27  C28  C29  118.59  3.000
 9VY  H23  C31  H21  108.36  3.000
 9VY  H23  C31  H22  108.38  3.000
 9VY  H21  C31  H22  108.46  3.000
 9VY  H23  C31  N3   111.17  3.000
 9VY  H21  C31  N3   112.05  3.000
 9VY  H22  C31  N3   108.32  3.000
 9VY  C1   C    C3   105.91  3.000
 9VY  C3   C    C30  123.74  3.000
 9VY  C1   C    C30  130.34  3.000
 9VY  C2   C3   C    105.43  3.000
 9VY  C    C3   C4   135.56  3.000
 9VY  C2   C3   C4   118.99  3.000
 9VY  S    N    C8   119.33  3.000
 9VY  C8   N    C6   119.21  3.000
 9VY  S    N    C6   119.09  3.000
 9VY  O1   S    O2   119.32  3.000
 9VY  O2   S    N    109.31  3.000
 9VY  O1   S    N    106.86  3.000
 9VY  N    S    C7   104.50  3.000
 9VY  O2   S    C7   107.21  3.000
 9VY  O1   S    C7   108.69  3.000
 9VY  H7   C9   C2   122.13  3.000
 9VY  H7   C9   C6   121.25  3.000
 9VY  C2   C9   C6   116.62  3.000
 9VY  O    C2   C9   126.24  3.000
 9VY  O    C2   C3   110.07  3.000
 9VY  C9   C2   C3   123.68  3.000
 9VY  C1   O    C2   107.55  3.000
 9VY  O    C1   C    111.01  3.000
 9VY  C    C1   C24  133.50  3.000
 9VY  O    C1   C24  115.48  3.000
 9VY  H19  C29  C28  118.92  3.000
 9VY  H19  C29  C24  120.33  3.000
 9VY  C28  C29  C24  120.73  3.000
 9VY  F1   C27  C28  118.89  3.000
 9VY  F1   C27  C26  118.87  3.000
 9VY  C28  C27  C26  122.24  3.000
 9VY  H16  C25  C26  118.88  3.000
 9VY  H16  C25  C24  120.45  3.000
 9VY  C26  C25  C24  120.66  3.000
 9VY  H15  C23  C22  120.17  3.000
 9VY  H15  C23  C10  120.41  3.000
 9VY  C22  C23  C10  119.41  3.000
 9VY  C12  C11  C21  117.38  3.000
 9VY  C21  C11  N1   122.56  3.000
 9VY  C12  C11  N1   120.02  3.000
 9VY  C21  O3   C20  115.39  3.000
 9VY  C12  N2   C20  120.42  3.000
 9VY  C20  N2   C13  128.99  3.000
 9VY  C12  N2   C13  109.44  3.000
 9VY  H11  C19  C18  120.73  3.000
 9VY  H11  C19  C13  122.10  3.000
 9VY  C18  C19  C13  117.17  3.000
 9VY  H10  C18  C19  119.35  3.000
 9VY  H10  C18  C17  118.64  3.000
 9VY  C19  C18  C17  122.01  3.000
 9VY  C14  C16  F    118.30  3.000
 9VY  C14  C16  C17  121.40  3.000
 9VY  F    C16  C17  120.31  3.000
 9VY  C16  C14  C15  134.42  3.000
 9VY  C15  C14  C13  108.03  3.000
 9VY  C16  C14  C13  117.55  3.000
 9VY  N2   C12  C11  116.44  3.000
 9VY  C11  C12  C15  133.47  3.000
 9VY  N2   C12  C15  110.00  3.000
 9VY  C    C30  O4   120.34  3.000
 9VY  O4   C30  N3   123.01  3.000
 9VY  C    C30  N3   116.64  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
 9VY  CONST_01   C15  C12  C11  N1      0.00   0.0  0
 9VY  CONST_02   N2   C12  C11  N1    180.00   0.0  0
 9VY  CONST_03   C22  C21  C11  N1      0.00   0.0  0
 9VY  CONST_06   C22  C23  C10  N1      0.00   0.0  0
 9VY  CONST_07   C9   C6   C5   C4      0.00   0.0  0
 9VY  CONST_09   C9   C2   C3   C4      0.00   0.0  0
 9VY  CONST_10   O    C2   C3   C4    180.00   0.0  0
 9VY  CONST_11   C1   C    C3   C4    180.00   0.0  0
 9VY  CONST_12   C2   C9   C6   C5      0.00   0.0  0
 9VY  CONST_13   C11  N1   C10  C5    180.00   0.0  0
 9VY  CONST_14   C22  C23  C10  C5    180.00   0.0  0
 9VY  CONST_15   C2   C3   C4   C5      0.00   0.0  0
 9VY  CONST_16   C    C3   C4   C5    180.00   0.0  0
 9VY  CONST_17   O    C2   C9   C6    180.00   0.0  0
 9VY  CONST_18   C3   C2   C9   C6      0.00   0.0  0
 9VY  CONST_20   C3   C4   C5   C6      0.00   0.0  0
 9VY  CONST_21   C12  C11  N1   C10   180.00   0.0  0
 9VY  CONST_22   C21  C11  N1   C10     0.00   0.0  0
 9VY  CONST_23   C9   C6   C5   C10   180.00   0.0  0
 9VY  CONST_24   C3   C4   C5   C10   180.00   0.0  0
 9VY  CONST_25   C21  C22  C23  C10     0.00   0.0  0
 9VY  CONST_26   C17  C16  C14  C13     0.00   0.0  0
 9VY  CONST_27   C12  C15  C14  C13     0.00   0.0  0
 9VY  CONST_28   C17  C18  C19  C13     0.00   0.0  0
 9VY  CONST_29   C15  C12  N2   C13     0.00   0.0  0
 9VY  CONST_30   C11  C12  N2   C13   180.00   0.0  0
 9VY  CONST_31   C17  C16  C14  C15   180.00   0.0  0
 9VY  CONST_32   C19  C13  C14  C15   180.00   0.0  0
 9VY  CONST_33   N2   C13  C14  C15     0.00   0.0  0
 9VY  CONST_34   C21  C11  C12  C15   180.00   0.0  0
 9VY  CONST_35   N2   C12  C11  C21     0.00   0.0  0
 9VY  CONST_36   C12  C11  C21  C22   180.00   0.0  0
 9VY  CONST_37   C27  C28  C29  C24     0.00   0.0  0
 9VY  CONST_38   C2   O    C1   C24   180.00   0.0  0
 9VY  CONST_39   C3   C    C1   C24   180.00   0.0  0
 9VY  CONST_40   C27  C26  C25  C24     0.00   0.0  0
 9VY  CONST_41   C29  C28  C27  C26     0.00   0.0  0
 9VY  CONST_42   C29  C24  C25  C26     0.00   0.0  0
 9VY  CONST_43   C1   C24  C25  C26   180.00   0.0  0
 9VY  CONST_44   C1   C24  C29  C28   180.00   0.0  0
 9VY  CONST_45   C25  C24  C29  C28     0.00   0.0  0
 9VY  CONST_46   C25  C26  C27  C28     0.00   0.0  0
 9VY  CONST_47   C2   O    C1   C       0.00   0.0  0
 9VY  CONST_50   C9   C2   C3   C     180.00   0.0  0
 9VY  CONST_51   O    C2   C3   C       0.00   0.0  0
 9VY  CONST_52   C1   O    C2   C3      0.00   0.0  0
 9VY  CONST_53   O    C1   C    C3      0.00   0.0  0
 9VY  CONST_54   C1   O    C2   C9    180.00   0.0  0
 9VY  CONST_55   C1   C    C3   C2      0.00   0.0  0
 9VY  CONST_58   C11  N1   C10  C23     0.00   0.0  0
 9VY  CONST_59   C11  C21  C22  C23     0.00   0.0  0
 9VY  CONST_60   C14  C15  C12  C11   180.00   0.0  0
 9VY  CONST_61   C16  C14  C13  N2    180.00   0.0  0
 9VY  CONST_62   C18  C19  C13  N2    180.00   0.0  0
 9VY  CONST_63   C14  C15  C12  N2      0.00   0.0  0
 9VY  CONST_64   C16  C17  C18  C19     0.00   0.0  0
 9VY  CONST_65   C16  C14  C13  C19     0.00   0.0  0
 9VY  CONST_66   C12  N2   C13  C19   180.00   0.0  0
 9VY  CONST_67   C14  C16  C17  C18     0.00   0.0  0
 9VY  CONST_68   C14  C13  C19  C18     0.00   0.0  0
 9VY  CONST_69   C12  C15  C14  C16   180.00   0.0  0
 9VY  CONST_70   C12  N2   C13  C14     0.00   0.0  0
 9VY  CONST_71   N    C6   C5   C4    180.00   0.0  0
 9VY  CONST_72   C30  C    C3   C4      0.00   0.0  0
 9VY  CONST_73   N    C6   C5   C10     0.00   0.0  0
 9VY  CONST_74   F    C16  C14  C13   180.00   0.0  0
 9VY  CONST_75   F    C16  C14  C15     0.00   0.0  0
 9VY  CONST_76   C30  C    C1   C24     0.00   0.0  0
 9VY  CONST_77   O    C1   C    C30   180.00   0.0  0
 9VY  CONST_78   C2   C3   C    C30   180.00   0.0  0
 9VY  CONST_79   C2   C9   C6   N     180.00   0.0  0
 9VY  CONST_80   F1   C27  C28  C29   180.00   0.0  0
 9VY  CONST_81   C25  C26  C27  F1    180.00   0.0  0
 9VY  CONST_82   F    C16  C17  C18   180.00   0.0  0
 9VY  CONST_83   H15  C23  C10  N1    180.00   0.0  0
 9VY  CONST_84   H7   C9   C6   C5    180.00   0.0  0
 9VY  CONST_85   H    C4   C5   C6    180.00   0.0  0
 9VY  CONST_86   H14  C22  C23  C10   180.00   0.0  0
 9VY  CONST_87   H8   C15  C14  C13   180.00   0.0  0
 9VY  CONST_88   H10  C18  C19  C13   180.00   0.0  0
 9VY  CONST_89   H11  C19  C18  C17   180.00   0.0  0
 9VY  CONST_90   H18  C28  C29  C24   180.00   0.0  0
 9VY  CONST_91   H17  C26  C25  C24   180.00   0.0  0
 9VY  CONST_92   H19  C29  C24  C1      0.00   0.0  0
 9VY  CONST_93   H16  C25  C24  C1      0.00   0.0  0
 9VY  CONST_94   H9   C17  C18  C19   180.00   0.0  0
 9VY  CONST_99   C    C30  N3   C31   180.00   0.0  0
 9VY  CONST_100  H20  N3   C30  C       0.00   0.0  0
 9VY  CONST_101  C31  N3   C30  O4      0.00   0.0  0
 9VY  Var_01     O3   C20  N2   C13   150.98  30.0  1
 9VY  Var_02     C11  C21  O3   C20   -31.47  30.0  1
 9VY  Var_03     N2   C20  O3   C21    50.79  30.0  1
 9VY  Var_04     C1   C    C30  N3     35.13  30.0  2
 9VY  Var_05     C7   S    N    C6   -118.37  30.0  2
 9VY  Var_06     H5   C8   N    C6     45.02  30.0  3
 9VY  Var_07     H22  C31  N3   C30   172.27  30.0  3
 9VY  Var_08     H2   C7   S    N     -57.01  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
 9VY  plan-1  C24  0.020
 9VY  plan-1  C26  0.020
 9VY  plan-1  C28  0.020
 9VY  plan-1  C1   0.020
 9VY  plan-1  C29  0.020
 9VY  plan-1  C27  0.020
 9VY  plan-1  F1   0.020
 9VY  plan-1  C25  0.020
 9VY  plan-1  H17  0.020
 9VY  plan-1  H18  0.020
 9VY  plan-1  H19  0.020
 9VY  plan-1  H16  0.020
 9VY  plan-2  C4   0.020
 9VY  plan-2  C5   0.020
 9VY  plan-2  C6   0.020
 9VY  plan-2  C10  0.020
 9VY  plan-2  C24  0.020
 9VY  plan-2  C    0.020
 9VY  plan-2  C3   0.020
 9VY  plan-2  N    0.020
 9VY  plan-2  C9   0.020
 9VY  plan-2  C2   0.020
 9VY  plan-2  O    0.020
 9VY  plan-2  C1   0.020
 9VY  plan-2  H    0.020
 9VY  plan-2  H7   0.020
 9VY  plan-2  C30  0.020
 9VY  plan-3  C13  0.020
 9VY  plan-3  C15  0.020
 9VY  plan-3  C17  0.020
 9VY  plan-3  C20  0.020
 9VY  plan-3  C11  0.020
 9VY  plan-3  N2   0.020
 9VY  plan-3  C19  0.020
 9VY  plan-3  C18  0.020
 9VY  plan-3  C16  0.020
 9VY  plan-3  F    0.020
 9VY  plan-3  C14  0.020
 9VY  plan-3  C12  0.020
 9VY  plan-3  H8   0.020
 9VY  plan-3  H9   0.020
 9VY  plan-3  H11  0.020
 9VY  plan-3  H10  0.020
 9VY  plan-4  N1   0.020
 9VY  plan-4  C5   0.020
 9VY  plan-4  C10  0.020
 9VY  plan-4  C21  0.020
 9VY  plan-4  C22  0.020
 9VY  plan-4  C23  0.020
 9VY  plan-4  C11  0.020
 9VY  plan-4  O3   0.020
 9VY  plan-4  C12  0.020
 9VY  plan-4  H14  0.020
 9VY  plan-4  H15  0.020
 9VY  plan-5  N3   0.020
 9VY  plan-5  O4   0.020
 9VY  plan-5  C31  0.020
 9VY  plan-5  C    0.020
 9VY  plan-5  H20  0.020
 9VY  plan-5  C30  0.020
 9VY  plan-6  C6   0.020
 9VY  plan-6  C8   0.020
 9VY  plan-6  N    0.020
 9VY  plan-6  S    0.020

