# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:08:26 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1
#
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
 O9E  O9E  ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide  ligand  80  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O9E
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
 O9E  N    N  NT    0  -0.446  -17.4178  -22.6947   4.5627
 O9E  C    C  C     0   0.529  -17.0101  -23.8216   5.1880
 O9E  O    O  O     0  -0.494  -17.6429  -24.8701   5.1153
 O9E  O1   O  O     0  -0.506  -13.6884  -22.6180  -0.1056
 O9E  N4   N  NT    0  -0.442  -12.2844  -20.8808   0.1783
 O9E  C23  C  CH3   0  -0.549  -11.1122  -20.2654   0.7611
 O9E  C18  C  CH2   0  -0.439  -12.8158  -20.2509  -1.0195
 O9E  C19  C  CR5   0   0.181  -12.1764  -20.7547  -2.2693
 O9E  N7   N  N     0  -0.316  -11.1242  -20.1408  -2.8525
 O9E  N6   N  N     0  -0.109  -10.7577  -20.8151  -3.8896
 O9E  N5   N  NR5   0  -0.245  -11.5527  -21.8641  -3.9931
 O9E  C21  C  CH2   0  -0.303  -11.4209  -22.7850  -5.1098
 O9E  C22  C  CH3   0  -0.660  -12.0225  -22.2254  -6.3856
 O9E  C20  C  CR15  0  -0.069  -12.4627  -21.8762  -3.0078
 O9E  C16  C  CR5   0  -0.295  -12.4605  -22.6352   1.8676
 O9E  S    S  S2    0   0.244  -12.8263  -24.3106   2.0460
 O9E  C14  C  CR5   0  -0.254  -12.3285  -24.3241   3.6862
 O9E  C15  C  CH3   0  -0.729  -12.3872  -25.5865   4.4743
 O9E  C24  C  CR15  0  -0.203  -11.9974  -22.1189   3.0405
 O9E  C13  C  CR5   0   0.138  -11.9296  -23.0729   4.0944
 O9E  C12  C  CR5   0   0.039  -11.5107  -22.7291   5.4534
 O9E  C25  C  CH2   0  -0.483  -10.1889  -22.0654   5.7418
 O9E  C26  C  CH2   0  -0.457  -10.3324  -21.6235   7.2032
 O9E  C27  C  CH2   0  -0.487  -11.3917  -22.5630   7.7961
 O9E  C11  C  CR5   0   0.040  -12.1887  -22.9832   6.5843
 O9E  C10  C  CR5   0   0.158  -13.5404  -23.5406   6.6499
 O9E  C9   C  CR15  0  -0.244  -14.5657  -23.1662   5.7333
 O9E  C28  C  CR5   0  -0.264  -13.9778  -24.4735   7.5595
 O9E  C29  C  CH3   0  -0.738  -13.2181  -25.1296   8.6648
 O9E  S1   S  S2    0   0.244  -15.6130  -24.9083   7.2717
 O9E  C8   C  CR5   0  -0.342  -15.7488  -23.8043   5.9550
 O9E  C7   C  CH3   0  -0.528  -18.5738  -22.7758   3.6913
 O9E  C1   C  CH2   0  -0.426  -17.0288  -21.3467   4.9469
 O9E  C2   C  CR5   0   0.192  -16.3541  -20.5953   3.8487
 O9E  N3   N  N     0  -0.308  -15.1369  -20.9252   3.3647
 O9E  N2   N  N     0  -0.065  -14.8123  -20.1045   2.4287
 O9E  N1   N  NR5   0  -0.244  -15.7995  -19.2347   2.2898
 O9E  C3   C  CR15  0  -0.090  -16.7933  -19.4979   3.1546
 O9E  C4   C  CH2   0  -0.305  -15.7382  -18.1745   1.2993
 O9E  C5   C  CH2   0  -0.457  -16.8712  -18.2634   0.2877
 O9E  C6   C  CH3   0  -0.668  -16.8423  -19.5320  -0.5509
 O9E  H1   H  HCH3  0   0.257  -10.4785  -21.0028   1.2459
 O9E  H2   H  HCH3  0   0.262  -10.5247  -19.8059  -0.0324
 O9E  H3   H  HCH3  0   0.245  -11.3703  -19.4886   1.4837
 O9E  H4   H  HCH2  0   0.279  -12.6497  -19.1762  -0.9343
 O9E  H5   H  HCH2  0   0.274  -13.8918  -20.4076  -1.0568
 O9E  H6   H  HCH2  0   0.269  -11.9117  -23.7115  -4.8184
 O9E  H7   H  HCH2  0   0.274  -10.3612  -23.0005  -5.2366
 O9E  H8   H  HCH3  0   0.246  -11.9172  -22.9553  -7.1872
 O9E  H9   H  HCH3  0   0.239  -13.0832  -22.0098  -6.2607
 O9E  H10  H  HCH3  0   0.240  -11.5150  -21.3116  -6.6918
 O9E  H11  H  HCR5  0   0.305  -13.2098  -22.6434  -2.9048
 O9E  H12  H  HCH3  0   0.258  -12.1047  -26.4506   3.8729
 O9E  H13  H  HCH3  0   0.254  -11.7165  -25.5338   5.3308
 O9E  H14  H  HCH3  0   0.258  -13.3936  -25.7660   4.8599
 O9E  H15  H  HCR5  0   0.263  -11.7639  -21.0752   3.1905
 O9E  H16  H  HCH2  0   0.242   -9.3735  -22.7851   5.6068
 O9E  H17  H  HCH2  0   0.240   -9.9777  -21.2328   5.0664
 O9E  H18  H  HCH2  0   0.234   -9.3906  -21.6476   7.7513
 O9E  H19  H  HCH2  0   0.237  -10.7015  -20.5967   7.2365
 O9E  H20  H  HCH2  0   0.240  -12.0075  -22.0787   8.5570
 O9E  H21  H  HCH2  0   0.241  -10.9273  -23.4311   8.2750
 O9E  H22  H  HCR5  0   0.333  -14.4128  -22.4625   4.9245
 O9E  H23  H  HCH3  0   0.261  -13.7386  -26.0074   9.0443
 O9E  H24  H  HCH3  0   0.256  -12.2373  -25.4545   8.3186
 O9E  H25  H  HCH3  0   0.260  -13.0649  -24.4501   9.5044
 O9E  H26  H  HCH3  0   0.255  -18.5595  -23.6942   3.1110
 O9E  H27  H  HCH3  0   0.243  -19.5110  -22.7305   4.2515
 O9E  H28  H  HCH3  0   0.244  -18.5492  -21.9379   2.9969
 O9E  H29  H  HCH2  0   0.291  -16.3947  -21.3891   5.8299
 O9E  H30  H  HCH2  0   0.284  -17.9291  -20.8021   5.2456
 O9E  H31  H  HCR5  0   0.313  -17.6959  -18.9133   3.2155
 O9E  H32  H  HCH2  0   0.270  -14.7674  -18.2641   0.8129
 O9E  H33  H  HCH2  0   0.280  -15.7615  -17.2164   1.8194
 O9E  H34  H  HCH2  0   0.251  -16.7926  -17.3877  -0.3595
 O9E  H35  H  HCH2  0   0.238  -17.8305  -18.1713   0.8032
 O9E  H36  H  HCH3  0   0.242  -17.6980  -19.5691  -1.2243
 O9E  H37  H  HCH3  0   0.226  -15.9407  -19.5740  -1.1631
 O9E  H38  H  HCH3  0   0.225  -16.8680  -20.4332   0.0636
 O9E  C17  C  C     0   0.573  -12.8511  -22.0348   0.5801

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
 O9E  C22  C21  single    1.518  0.020  1.518
 O9E  C21  N5   single    1.453  0.020  1.453
 O9E  N5   N6   aromatic  1.320  0.020  1.320
 O9E  N5   C20  aromatic  1.341  0.020  1.341
 O9E  N6   N7   aromatic  1.290  0.020  1.290
 O9E  C20  C19  aromatic  1.373  0.020  1.373
 O9E  N7   C19  aromatic  1.351  0.020  1.351
 O9E  C19  C18  single    1.492  0.020  1.492
 O9E  C18  N4   single    1.454  0.020  1.454
 O9E  O1   C17  double    1.229  0.020  1.229
 O9E  N4   C17  single    1.347  0.020  1.347
 O9E  N4   C23  single    1.447  0.020  1.447
 O9E  C6   C5   single    1.521  0.020  1.521
 O9E  C17  C16  single    1.473  0.020  1.473
 O9E  C5   C4   single    1.522  0.020  1.522
 O9E  C16  S    aromatic  1.724  0.020  1.724
 O9E  C16  C24  aromatic  1.363  0.020  1.363
 O9E  S    C14  aromatic  1.714  0.020  1.714
 O9E  C7   N    single    1.450  0.020  1.450
 O9E  C24  C13  aromatic  1.423  0.020  1.423
 O9E  C4   N1   single    1.452  0.020  1.452
 O9E  N1   C3   aromatic  1.343  0.020  1.343
 O9E  N1   N2   aromatic  1.323  0.020  1.323
 O9E  C3   C2   aromatic  1.371  0.020  1.371
 O9E  N2   N3   aromatic  1.287  0.020  1.287
 O9E  C14  C13  aromatic  1.375  0.020  1.375
 O9E  C14  C15  single    1.489  0.020  1.489
 O9E  C2   N3   aromatic  1.351  0.020  1.351
 O9E  C2   C1   single    1.492  0.020  1.492
 O9E  C13  C12  single    1.463  0.020  1.463
 O9E  N    C1   single    1.455  0.020  1.455
 O9E  N    C    single    1.352  0.020  1.352
 O9E  C    O    double    1.227  0.020  1.227
 O9E  C    C8   single    1.476  0.020  1.476
 O9E  C12  C25  single    1.507  0.020  1.507
 O9E  C12  C11  double    1.343  0.020  1.343
 O9E  C25  C26  single    1.533  0.020  1.533
 O9E  C9   C8   aromatic  1.362  0.020  1.362
 O9E  C9   C10  aromatic  1.425  0.020  1.425
 O9E  C8   S1   aromatic  1.724  0.020  1.724
 O9E  C11  C10  single    1.464  0.020  1.464
 O9E  C11  C27  single    1.510  0.020  1.510
 O9E  C10  C28  aromatic  1.374  0.020  1.374
 O9E  C26  C27  single    1.535  0.020  1.535
 O9E  S1   C28  aromatic  1.716  0.020  1.716
 O9E  C28  C29  single    1.493  0.020  1.493
 O9E  C23  H1   single    0.970  0.020  1.090
 O9E  C23  H2   single    0.970  0.020  1.090
 O9E  C23  H3   single    0.970  0.020  1.090
 O9E  C18  H4   single    0.970  0.020  1.090
 O9E  C18  H5   single    0.970  0.020  1.090
 O9E  C21  H6   single    0.970  0.020  1.090
 O9E  C21  H7   single    0.970  0.020  1.090
 O9E  C22  H8   single    0.970  0.020  1.090
 O9E  C22  H9   single    0.970  0.020  1.090
 O9E  C22  H10  single    0.970  0.020  1.090
 O9E  C20  H11  single    0.930  0.020  1.080
 O9E  C15  H12  single    0.970  0.020  1.090
 O9E  C15  H13  single    0.970  0.020  1.090
 O9E  C15  H14  single    0.970  0.020  1.090
 O9E  C24  H15  single    0.930  0.020  1.080
 O9E  C25  H16  single    0.970  0.020  1.090
 O9E  C25  H17  single    0.970  0.020  1.090
 O9E  C26  H18  single    0.970  0.020  1.090
 O9E  C26  H19  single    0.970  0.020  1.090
 O9E  C27  H20  single    0.970  0.020  1.090
 O9E  C27  H21  single    0.970  0.020  1.090
 O9E  C9   H22  single    0.930  0.020  1.080
 O9E  C29  H23  single    0.970  0.020  1.090
 O9E  C29  H24  single    0.970  0.020  1.090
 O9E  C29  H25  single    0.970  0.020  1.090
 O9E  C7   H26  single    0.970  0.020  1.090
 O9E  C7   H27  single    0.970  0.020  1.090
 O9E  C7   H28  single    0.970  0.020  1.090
 O9E  C1   H29  single    0.970  0.020  1.090
 O9E  C1   H30  single    0.970  0.020  1.090
 O9E  C3   H31  single    0.930  0.020  1.080
 O9E  C4   H32  single    0.970  0.020  1.090
 O9E  C4   H33  single    0.970  0.020  1.090
 O9E  C5   H34  single    0.970  0.020  1.090
 O9E  C5   H35  single    0.970  0.020  1.090
 O9E  C6   H36  single    0.970  0.020  1.090
 O9E  C6   H37  single    0.970  0.020  1.090
 O9E  C6   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
 O9E  C1   N    C7   115.07  3.000
 O9E  C1   N    C    124.73  3.000
 O9E  C7   N    C    118.15  3.000
 O9E  C8   C    O    118.78  3.000
 O9E  C8   C    N    119.23  3.000
 O9E  O    C    N    121.97  3.000
 O9E  C18  N4   C23  116.35  3.000
 O9E  C23  N4   C17  125.82  3.000
 O9E  C18  N4   C17  117.59  3.000
 O9E  H3   C23  H2   108.03  3.000
 O9E  H3   C23  H1   108.99  3.000
 O9E  H2   C23  H1   107.27  3.000
 O9E  H3   C23  N4   112.19  3.000
 O9E  H2   C23  N4   108.85  3.000
 O9E  H1   C23  N4   111.33  3.000
 O9E  H5   C18  H4   107.17  3.000
 O9E  H5   C18  C19  110.28  3.000
 O9E  H4   C18  C19  109.44  3.000
 O9E  H5   C18  N4   109.11  3.000
 O9E  H4   C18  N4   107.87  3.000
 O9E  C19  C18  N4   112.78  3.000
 O9E  C20  C19  N7   107.55  3.000
 O9E  N7   C19  C18  122.84  3.000
 O9E  C20  C19  C18  129.58  3.000
 O9E  N6   N7   C19  109.32  3.000
 O9E  N5   N6   N7   107.89  3.000
 O9E  C20  N5   C21  128.33  3.000
 O9E  C20  N5   N6   110.98  3.000
 O9E  C21  N5   N6   120.60  3.000
 O9E  H7   C21  H6   107.56  3.000
 O9E  H7   C21  C22  111.15  3.000
 O9E  H6   C21  C22  111.12  3.000
 O9E  H7   C21  N5   107.65  3.000
 O9E  H6   C21  N5   107.03  3.000
 O9E  C22  C21  N5   112.11  3.000
 O9E  H10  C22  H9   108.65  3.000
 O9E  H10  C22  H8   108.08  3.000
 O9E  H9   C22  H8   108.12  3.000
 O9E  H10  C22  C21  111.17  3.000
 O9E  H9   C22  C21  111.25  3.000
 O9E  H8   C22  C21  109.47  3.000
 O9E  H11  C20  N5   123.22  3.000
 O9E  H11  C20  C19  132.52  3.000
 O9E  N5   C20  C19  104.26  3.000
 O9E  C24  C16  S    110.56  3.000
 O9E  C24  C16  C17  133.46  3.000
 O9E  S    C16  C17  115.48  3.000
 O9E  C14  S    C16   92.58  3.000
 O9E  C13  C14  C15  128.72  3.000
 O9E  C15  C14  S    120.10  3.000
 O9E  C13  C14  S    111.17  3.000
 O9E  H14  C15  H13  107.32  3.000
 O9E  H14  C15  H12  107.65  3.000
 O9E  H13  C15  H12  108.22  3.000
 O9E  H14  C15  C14  111.24  3.000
 O9E  H13  C15  C14  110.54  3.000
 O9E  H12  C15  C14  111.70  3.000
 O9E  H15  C24  C13  122.32  3.000
 O9E  H15  C24  C16  124.00  3.000
 O9E  C13  C24  C16  113.55  3.000
 O9E  C12  C13  C24  122.95  3.000
 O9E  C12  C13  C14  124.93  3.000
 O9E  C24  C13  C14  112.10  3.000
 O9E  C11  C12  C25  111.41  3.000
 O9E  C11  C12  C13  126.39  3.000
 O9E  C25  C12  C13  122.17  3.000
 O9E  H17  C25  H16  106.28  3.000
 O9E  H17  C25  C26  112.81  3.000
 O9E  H16  C25  C26  112.11  3.000
 O9E  H17  C25  C12  112.75  3.000
 O9E  H16  C25  C12  109.86  3.000
 O9E  C26  C25  C12  103.13  3.000
 O9E  H19  C26  H18  107.32  3.000
 O9E  H19  C26  C27  109.30  3.000
 O9E  H18  C26  C27  112.86  3.000
 O9E  H19  C26  C25  109.37  3.000
 O9E  H18  C26  C25  113.08  3.000
 O9E  C27  C26  C25  104.85  3.000
 O9E  H21  C27  H20  106.62  3.000
 O9E  H21  C27  C11  110.75  3.000
 O9E  H20  C27  C11  112.65  3.000
 O9E  H21  C27  C26  111.19  3.000
 O9E  H20  C27  C26  112.75  3.000
 O9E  C11  C27  C26  102.98  3.000
 O9E  C10  C11  C27  123.88  3.000
 O9E  C27  C11  C12  110.90  3.000
 O9E  C10  C11  C12  125.18  3.000
 O9E  C28  C10  C9   112.02  3.000
 O9E  C28  C10  C11  125.60  3.000
 O9E  C9   C10  C11  122.38  3.000
 O9E  H22  C9   C8   123.26  3.000
 O9E  H22  C9   C10  123.33  3.000
 O9E  C8   C9   C10  113.39  3.000
 O9E  S1   C28  C29  119.84  3.000
 O9E  C29  C28  C10  128.78  3.000
 O9E  S1   C28  C10  111.36  3.000
 O9E  H25  C29  H24  107.68  3.000
 O9E  H25  C29  H23  107.52  3.000
 O9E  H24  C29  H23  107.49  3.000
 O9E  H25  C29  C28  111.56  3.000
 O9E  H24  C29  C28  110.72  3.000
 O9E  H23  C29  C28  111.66  3.000
 O9E  C8   S1   C28   92.35  3.000
 O9E  S1   C8   C9   110.84  3.000
 O9E  S1   C8   C    117.18  3.000
 O9E  C9   C8   C    131.52  3.000
 O9E  H28  C7   H27  108.34  3.000
 O9E  H28  C7   H26  108.04  3.000
 O9E  H27  C7   H26  108.67  3.000
 O9E  H28  C7   N    108.80  3.000
 O9E  H27  C7   N    111.93  3.000
 O9E  H26  C7   N    110.96  3.000
 O9E  H30  C1   H29  106.12  3.000
 O9E  H30  C1   C2   108.81  3.000
 O9E  H29  C1   C2   110.70  3.000
 O9E  H30  C1   N    108.27  3.000
 O9E  H29  C1   N    109.52  3.000
 O9E  C2   C1   N    113.15  3.000
 O9E  C3   C2   N3   107.63  3.000
 O9E  N3   C2   C1   123.25  3.000
 O9E  C3   C2   C1   129.13  3.000
 O9E  N2   N3   C2   109.40  3.000
 O9E  N1   N2   N3   107.91  3.000
 O9E  C4   N1   C3   127.83  3.000
 O9E  C3   N1   N2   110.83  3.000
 O9E  C4   N1   N2   121.34  3.000
 O9E  H31  C3   N1   123.37  3.000
 O9E  H31  C3   C2   132.41  3.000
 O9E  N1   C3   C2   104.22  3.000
 O9E  H33  C4   H32  107.71  3.000
 O9E  H33  C4   C5   110.65  3.000
 O9E  H32  C4   C5   111.21  3.000
 O9E  H33  C4   N1   108.38  3.000
 O9E  H32  C4   N1   106.38  3.000
 O9E  C5   C4   N1   112.30  3.000
 O9E  H35  C5   H34  105.97  3.000
 O9E  H35  C5   C6   110.31  3.000
 O9E  H34  C5   C6   109.93  3.000
 O9E  H35  C5   C4   109.58  3.000
 O9E  H34  C5   C4   107.08  3.000
 O9E  C6   C5   C4   113.65  3.000
 O9E  H38  C6   H37  107.69  3.000
 O9E  H38  C6   H36  107.55  3.000
 O9E  H37  C6   H36  107.52  3.000
 O9E  H38  C6   C5   112.20  3.000
 O9E  H37  C6   C5   110.94  3.000
 O9E  H36  C6   C5   110.74  3.000
 O9E  C16  C17  N4   119.89  3.000
 O9E  C16  C17  O1   118.34  3.000
 O9E  N4   C17  O1   121.77  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
 O9E  CONST_01  N6   N5   C20  C19     0.00   0.0  0
 O9E  CONST_02  N5   N6   N7   C19     0.00   0.0  0
 O9E  CONST_03  C20  N5   N6   N7      0.00   0.0  0
 O9E  CONST_04  N5   C20  C19  N7      0.00   0.0  0
 O9E  CONST_05  C20  C19  N7   N6      0.00   0.0  0
 O9E  CONST_06  C13  C14  S    C16     0.00   0.0  0
 O9E  CONST_07  C14  C13  C24  C16     0.00   0.0  0
 O9E  CONST_08  C13  C24  C16  S       0.00   0.0  0
 O9E  CONST_09  C24  C13  C14  S       0.00   0.0  0
 O9E  CONST_10  C24  C16  S    C14     0.00   0.0  0
 O9E  CONST_11  S1   C8   C9   C10     0.00   0.0  0
 O9E  CONST_12  C8   S1   C28  C10     0.00   0.0  0
 O9E  CONST_13  C28  S1   C8   C9      0.00   0.0  0
 O9E  CONST_14  S1   C28  C10  C9      0.00   0.0  0
 O9E  CONST_15  C8   C9   C10  C28     0.00   0.0  0
 O9E  CONST_16  N2   N1   C3   C2      0.00   0.0  0
 O9E  CONST_17  N1   N2   N3   C2      0.00   0.0  0
 O9E  CONST_18  C3   N1   N2   N3      0.00   0.0  0
 O9E  CONST_19  N1   C3   C2   N3      0.00   0.0  0
 O9E  CONST_20  C3   C2   N3   N2      0.00   0.0  0
 O9E  CONST_21  C12  C13  C24  C16   180.00   0.0  0
 O9E  CONST_22  C12  C13  C14  S     180.00   0.0  0
 O9E  CONST_23  C8   C9   C10  C11   180.00   0.0  0
 O9E  CONST_24  S1   C28  C10  C11   180.00   0.0  0
 O9E  CONST_25  C10  C9   C8   C     180.00   0.0  0
 O9E  CONST_26  C28  S1   C8   C     180.00   0.0  0
 O9E  CONST_27  C14  S    C16  C17   180.00   0.0  0
 O9E  CONST_28  C13  C24  C16  C17   180.00   0.0  0
 O9E  CONST_29  N5   C20  C19  C18   180.00   0.0  0
 O9E  CONST_30  N6   N7   C19  C18   180.00   0.0  0
 O9E  CONST_31  C21  N5   C20  C19   180.00   0.0  0
 O9E  CONST_32  C21  N5   N6   N7    180.00   0.0  0
 O9E  CONST_33  C15  C14  S    C16   180.00   0.0  0
 O9E  CONST_34  C24  C13  C14  C15   180.00   0.0  0
 O9E  CONST_35  C12  C13  C14  C15     0.00   0.0  0
 O9E  CONST_36  C29  C28  C10  C11     0.00   0.0  0
 O9E  CONST_37  C29  C28  C10  C9    180.00   0.0  0
 O9E  CONST_38  C8   S1   C28  C29   180.00   0.0  0
 O9E  CONST_39  N1   C3   C2   C1    180.00   0.0  0
 O9E  CONST_40  N2   N3   C2   C1    180.00   0.0  0
 O9E  CONST_41  C4   N1   C3   C2    180.00   0.0  0
 O9E  CONST_42  C4   N1   N2   N3    180.00   0.0  0
 O9E  CONST_43  H11  C20  C19  N7    180.00   0.0  0
 O9E  CONST_44  H15  C24  C16  S     180.00   0.0  0
 O9E  CONST_45  H22  C9   C10  C11     0.00   0.0  0
 O9E  CONST_46  H31  C3   C2   N3    180.00   0.0  0
 O9E  CONST_47  C16  C17  N4   C23     0.00   0.0  0
 O9E  CONST_48  C16  C17  N4   C18   180.00   0.0  0
 O9E  CONST_49  C7   N    C    C8    180.00   0.0  0
 O9E  CONST_51  C7   N    C    O       0.00   0.0  0
 O9E  CONST_53  C18  N4   C17  O1      0.00   0.0  0
 O9E  CONST_54  C23  N4   C17  O1    180.00   0.0  0
 O9E  Var_01    C25  C12  C13  C14   125.91  30.0  2
 O9E  Var_02    C26  C25  C12  C13   167.62  30.0  1
 O9E  Var_03    C10  C11  C12  C13    -6.27  30.0  1
 O9E  Var_04    C27  C26  C25  C12    24.11  30.0  1
 O9E  Var_05    C9   C10  C11  C12   -38.98  30.0  2
 O9E  Var_06    C26  C27  C11  C12    17.19  30.0  1
 O9E  Var_07    C11  C27  C26  C25   -25.07  30.0  1
 O9E  Var_08    C3   C2   C1   N     112.62  30.0  1
 O9E  Var_09    C9   C8   C    N     -36.17  30.0  2
 O9E  Var_10    S    C16  C17  O1     18.85  30.0  2
 O9E  Var_11    C20  C19  C18  N4     83.43  30.0  2
 O9E  Var_12    C22  C21  N5   N6    -76.96  30.0  1
 O9E  Var_13    C5   C4   N1   N2    119.55  30.0  2
 O9E  Var_14    H12  C15  C14  S      38.18  30.0  2
 O9E  Var_15    H23  C29  C28  C10  -164.70  30.0  2
 O9E  Var_16    C2   C1   N    C     121.96  30.0  3
 O9E  Var_17    C19  C18  N4   C17   -87.31  30.0  2
 O9E  Var_18    C6   C5   C4   N1    -63.03  30.0  1
 O9E  Var_19    H8   C22  C21  N5   -178.95  30.0  3
 O9E  Var_20    H26  C7   N    C     -40.03  30.0  3
 O9E  Var_21    H1   C23  N4   C17    25.45  30.0  3
 O9E  Var_22    H36  C6   C5   C4    177.32  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
 O9E  plan-1  C18  0.020
 O9E  plan-1  C19  0.020
 O9E  plan-1  N7   0.020
 O9E  plan-1  N6   0.020
 O9E  plan-1  N5   0.020
 O9E  plan-1  C21  0.020
 O9E  plan-1  C20  0.020
 O9E  plan-1  H11  0.020
 O9E  plan-2  C16  0.020
 O9E  plan-2  S    0.020
 O9E  plan-2  C14  0.020
 O9E  plan-2  C15  0.020
 O9E  plan-2  C24  0.020
 O9E  plan-2  C13  0.020
 O9E  plan-2  C12  0.020
 O9E  plan-2  H15  0.020
 O9E  plan-2  C17  0.020
 O9E  plan-3  C    0.020
 O9E  plan-3  C11  0.020
 O9E  plan-3  C10  0.020
 O9E  plan-3  C9   0.020
 O9E  plan-3  C28  0.020
 O9E  plan-3  C29  0.020
 O9E  plan-3  S1   0.020
 O9E  plan-3  C8   0.020
 O9E  plan-3  H22  0.020
 O9E  plan-4  C1   0.020
 O9E  plan-4  C2   0.020
 O9E  plan-4  N3   0.020
 O9E  plan-4  N2   0.020
 O9E  plan-4  N1   0.020
 O9E  plan-4  C3   0.020
 O9E  plan-4  C4   0.020
 O9E  plan-4  H31  0.020
 O9E  plan-5  O1   0.020
 O9E  plan-5  N4   0.020
 O9E  plan-5  C23  0.020
 O9E  plan-5  C18  0.020
 O9E  plan-5  C16  0.020
 O9E  plan-5  C17  0.020
 O9E  plan-6  N    0.020
 O9E  plan-6  C    0.020
 O9E  plan-6  O    0.020
 O9E  plan-6  C8   0.020
 O9E  plan-6  C7   0.020
 O9E  plan-6  C1   0.020

