# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 10:03:54 2022
#   Inital geometry file: a 182 line input string
#   Ligand name: ~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3cc(ccn3)c4n(C)c(SC)nc4c5ccc(F)cc5)cc2
#
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
 0G3  0G3  ~{N}-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide  ligand  71  42  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0G3
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
 0G3  C    C  CR6   0   0.515  58.7849   9.4543  35.7319
 0G3  O    O  O     0  -0.459  65.3315  15.7242  25.3240
 0G3  O1   O  O     0  -0.456  69.0733  14.9394  30.1264
 0G3  C14  C  C     0   0.518  68.4822  14.8403  29.0648
 0G3  C15  C  CR6   0  -0.018  68.6093  15.8948  28.0103
 0G3  C23  C  CR16  0  -0.370  67.5726  16.1669  27.1200
 0G3  C19  C  CR6   0   0.398  67.7159  17.1752  26.1671
 0G3  N3   N  NH1   0  -0.747  66.7244  17.5210  25.2484
 0G3  C20  C  C     0   0.545  65.6313  16.8061  24.8569
 0G3  C21  C  CH2   0  -0.583  64.8154  17.4989  23.7850
 0G3  C22  C  CH3   0  -0.656  63.7114  16.6327  23.2061
 0G3  C18  C  CR16  0  -0.338  68.9043  17.9085  26.1322
 0G3  C17  C  CR16  0  -0.229  69.9234  17.6406  27.0285
 0G3  C16  C  CR16  0  -0.290  69.7844  16.6376  27.9746
 0G3  C13  C  CR6   0   0.367  67.2756  12.7123  29.5203
 0G3  C12  C  CR16  0  -0.349  66.3229  11.8565  28.9623
 0G3  C11  C  CR16  0  -0.295  65.8481  10.7603  29.6552
 0G3  C24  C  CR16  0  -0.307  67.7491  12.4320  30.8017
 0G3  C25  C  CR16  0  -0.304  67.2462  11.3470  31.5032
 0G3  C10  C  CR6   0   0.323  66.2888  10.5000  30.9530
 0G3  C9   C  CR6   0   0.484  64.5682   8.9190  31.7933
 0G3  N    N  N     0  -0.457  64.4563   7.7519  32.4250
 0G3  C8   C  CR16  0  -0.051  63.2453   7.2332  32.5829
 0G3  C7   C  CR16  0  -0.394  62.0845   7.8211  32.1211
 0G3  C26  C  CR16  0  -0.429  63.4487   9.6195  31.3186
 0G3  C6   C  CR6   0   0.106  62.1941   9.0564  31.4772
 0G3  C5   C  CR5   0   0.311  60.9881   9.7413  31.0073
 0G3  N4   N  NR5   0  -0.448  60.8116  10.1722  29.7205
 0G3  C27  C  CH3   0  -0.538  61.7719  10.0641  28.6415
 0G3  C28  C  CR5   0   0.217  59.5563  10.6856  29.6440
 0G3  S    S  S2    0   0.012  58.8766  11.3819  28.1927
 0G3  C29  C  CH3   0  -0.757  58.0883   9.9210  27.4507
 0G3  N5   N  N     0  -0.415  58.9390  10.6190  30.7978
 0G3  C4   C  CR5   0   0.089  59.8104  10.0376  31.6629
 0G3  C3   C  CR6   0   0.015  59.4670   9.8305  33.0722
 0G3  C2   C  CR16  0  -0.283  58.1563   9.5205  33.4365
 0G3  C1   C  CR16  0  -0.399  57.8064   9.3292  34.7646
 0G3  C30  C  CR16  0  -0.297  60.4225   9.9640  34.0808
 0G3  C31  C  CR16  0  -0.395  60.0907   9.7725  35.4128
 0G3  F    F  F     0  -0.314  58.4579   9.2679  37.0207
 0G3  H1   H  HCR6  0   0.282  66.6409  15.6275  27.1828
 0G3  H2   H  HNH1  0   0.418  66.8918  18.3811  24.7469
 0G3  H3   H  HCH2  0   0.266  65.4865  17.8414  22.9924
 0G3  H4   H  HCH2  0   0.275  64.3916  18.4085  24.2227
 0G3  H5   H  HCH3  0   0.236  63.1622  17.1923  22.4501
 0G3  H6   H  HCH3  0   0.230  64.1087  15.7364  22.7308
 0G3  H7   H  HCH3  0   0.230  63.0000  16.3224  23.9699
 0G3  H8   H  HCR6  0   0.276  69.0279  18.6962  25.3981
 0G3  H9   H  HCR6  0   0.265  70.8358  18.2201  26.9844
 0G3  H10  H  HCR6  0   0.260  70.5838  16.4306  28.6725
 0G3  H11  H  HNH1  0   0.423  67.3249  13.7821  27.7929
 0G3  H12  H  HCR6  0   0.273  65.9543  12.0420  27.9598
 0G3  H13  H  HCR6  0   0.283  65.1380  10.1022  29.1710
 0G3  H14  H  HCR6  0   0.282  68.4956  13.0532  31.2677
 0G3  H15  H  HCR6  0   0.267  67.6126  11.1568  32.5048
 0G3  H16  H  HNH1  0   0.395  66.5199   8.9338  32.2743
 0G3  H17  H  HCR6  0   0.261  63.2008   6.2826  33.1033
 0G3  H18  H  HCR6  0   0.261  61.1268   7.3392  32.2569
 0G3  H19  H  HCR6  0   0.289  63.5554  10.5993  30.8747
 0G3  H20  H  HCH3  0   0.270  62.2665   9.0969  28.6798
 0G3  H21  H  HCH3  0   0.277  61.2533  10.1558  27.6923
 0G3  H22  H  HCH3  0   0.267  62.5219  10.8501  28.7074
 0G3  H23  H  HCH3  0   0.281  57.5928  10.2632  26.5439
 0G3  H24  H  HCH3  0   0.275  58.8288   9.1689  27.1891
 0G3  H25  H  HCH3  0   0.276  57.3469   9.5012  28.1258
 0G3  H26  H  HCR6  0   0.259  57.3969   9.4181  32.6723
 0G3  H27  H  HCR6  0   0.278  56.7891   9.0828  35.0396
 0G3  H28  H  HCR6  0   0.264  61.4395  10.2380  33.8336
 0G3  H29  H  HCR6  0   0.278  60.8359   9.8814  36.1899
 0G3  N1   N  NH1   0  -0.763  65.8460   9.3950  31.6820
 0G3  N2   N  NH1   0  -0.754  67.6870  13.7939  28.7339

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
 0G3  C22  C21  single    1.518  0.020  1.518
 0G3  C21  C20  single    1.515  0.020  1.515
 0G3  C20  N3   single    1.364  0.020  1.364
 0G3  C20  O    double    1.216  0.020  1.216
 0G3  N3   C19  single    1.395  0.020  1.395
 0G3  C19  C18  aromatic  1.397  0.020  1.397
 0G3  C19  C23  aromatic  1.395  0.020  1.395
 0G3  C18  C17  aromatic  1.383  0.020  1.383
 0G3  C23  C15  aromatic  1.393  0.020  1.393
 0G3  C17  C16  aromatic  1.386  0.020  1.386
 0G3  C15  C16  aromatic  1.391  0.020  1.391
 0G3  C15  C14  single    1.497  0.020  1.497
 0G3  C29  S    single    1.818  0.020  1.818
 0G3  N2   C14  single    1.355  0.020  1.355
 0G3  N2   C13  single    1.399  0.020  1.399
 0G3  C14  O1   double    1.219  0.020  1.219
 0G3  C12  C13  aromatic  1.397  0.020  1.397
 0G3  C12  C11  aromatic  1.381  0.020  1.381
 0G3  C13  C24  aromatic  1.395  0.020  1.395
 0G3  C27  N4   single    1.449  0.020  1.449
 0G3  S    C28  single    1.747  0.020  1.747
 0G3  C11  C10  aromatic  1.395  0.020  1.395
 0G3  C24  C25  aromatic  1.386  0.020  1.386
 0G3  N4   C28  aromatic  1.358  0.020  1.358
 0G3  N4   C5   aromatic  1.368  0.020  1.368
 0G3  C28  N5   aromatic  1.310  0.020  1.310
 0G3  C10  C25  aromatic  1.392  0.020  1.392
 0G3  C10  N1   single    1.396  0.020  1.396
 0G3  C5   C6   single    1.464  0.020  1.464
 0G3  C5   C4   aromatic  1.380  0.020  1.380
 0G3  N5   C4   aromatic  1.359  0.020  1.359
 0G3  N1   C9   single    1.368  0.020  1.368
 0G3  C26  C6   aromatic  1.384  0.020  1.384
 0G3  C26  C9   aromatic  1.403  0.020  1.403
 0G3  C6   C7   aromatic  1.397  0.020  1.397
 0G3  C9   N    aromatic  1.332  0.020  1.332
 0G3  C4   C3   single    1.465  0.020  1.465
 0G3  C7   C8   aromatic  1.381  0.020  1.381
 0G3  N    C8   aromatic  1.327  0.020  1.327
 0G3  C2   C3   aromatic  1.395  0.020  1.395
 0G3  C2   C1   aromatic  1.387  0.020  1.387
 0G3  C3   C30  aromatic  1.396  0.020  1.396
 0G3  C1   C    aromatic  1.382  0.020  1.382
 0G3  C30  C31  aromatic  1.386  0.020  1.386
 0G3  C    C31  aromatic  1.381  0.020  1.381
 0G3  C    F    single    1.343  0.020  1.343
 0G3  C23  H1   single    0.930  0.020  1.080
 0G3  N3   H2   single    0.860  0.020  1.020
 0G3  C21  H3   single    0.970  0.020  1.090
 0G3  C21  H4   single    0.970  0.020  1.090
 0G3  C22  H5   single    0.970  0.020  1.090
 0G3  C22  H6   single    0.970  0.020  1.090
 0G3  C22  H7   single    0.970  0.020  1.090
 0G3  C18  H8   single    0.930  0.020  1.080
 0G3  C17  H9   single    0.930  0.020  1.080
 0G3  C16  H10  single    0.930  0.020  1.080
 0G3  N2   H11  single    0.860  0.020  1.020
 0G3  C12  H12  single    0.930  0.020  1.080
 0G3  C11  H13  single    0.930  0.020  1.080
 0G3  C24  H14  single    0.930  0.020  1.080
 0G3  C25  H15  single    0.930  0.020  1.080
 0G3  N1   H16  single    0.860  0.020  1.020
 0G3  C8   H17  single    0.930  0.020  1.080
 0G3  C7   H18  single    0.930  0.020  1.080
 0G3  C26  H19  single    0.930  0.020  1.080
 0G3  C27  H20  single    0.970  0.020  1.090
 0G3  C27  H21  single    0.970  0.020  1.090
 0G3  C27  H22  single    0.970  0.020  1.090
 0G3  C29  H23  single    0.970  0.020  1.090
 0G3  C29  H24  single    0.970  0.020  1.090
 0G3  C29  H25  single    0.970  0.020  1.090
 0G3  C2   H26  single    0.930  0.020  1.080
 0G3  C1   H27  single    0.930  0.020  1.080
 0G3  C30  H28  single    0.930  0.020  1.080
 0G3  C31  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
 0G3  F    C    C31  118.95  3.000
 0G3  F    C    C1   119.14  3.000
 0G3  C31  C    C1   121.91  3.000
 0G3  N2   C14  C15  114.95  3.000
 0G3  N2   C14  O1   124.04  3.000
 0G3  C15  C14  O1   121.01  3.000
 0G3  C16  C15  C23  120.53  3.000
 0G3  C16  C15  C14  117.78  3.000
 0G3  C23  C15  C14  121.64  3.000
 0G3  H1   C23  C19  119.35  3.000
 0G3  H1   C23  C15  120.52  3.000
 0G3  C19  C23  C15  120.09  3.000
 0G3  C18  C19  N3   117.26  3.000
 0G3  C18  C19  C23  118.95  3.000
 0G3  N3   C19  C23  123.78  3.000
 0G3  H2   N3   C20  115.91  3.000
 0G3  H2   N3   C19  114.86  3.000
 0G3  C20  N3   C19  128.97  3.000
 0G3  C21  C20  N3   113.28  3.000
 0G3  N3   C20  O    123.62  3.000
 0G3  C21  C20  O    123.09  3.000
 0G3  H4   C21  H3   105.49  3.000
 0G3  H4   C21  C22  110.19  3.000
 0G3  H3   C21  C22  110.41  3.000
 0G3  H4   C21  C20  107.79  3.000
 0G3  H3   C21  C20  109.00  3.000
 0G3  C22  C21  C20  113.61  3.000
 0G3  H7   C22  H6   108.05  3.000
 0G3  H7   C22  H5   107.69  3.000
 0G3  H6   C22  H5   107.68  3.000
 0G3  H7   C22  C21  111.73  3.000
 0G3  H6   C22  C21  111.75  3.000
 0G3  H5   C22  C21  109.77  3.000
 0G3  H8   C18  C17  119.70  3.000
 0G3  H8   C18  C19  119.71  3.000
 0G3  C17  C18  C19  120.59  3.000
 0G3  H9   C17  C16  120.01  3.000
 0G3  H9   C17  C18  119.42  3.000
 0G3  C16  C17  C18  120.57  3.000
 0G3  H10  C16  C17  120.33  3.000
 0G3  H10  C16  C15  120.40  3.000
 0G3  C17  C16  C15  119.27  3.000
 0G3  C24  C13  C12  118.39  3.000
 0G3  C24  C13  N2   124.89  3.000
 0G3  C12  C13  N2   116.72  3.000
 0G3  H12  C12  C11  118.87  3.000
 0G3  H12  C12  C13  119.77  3.000
 0G3  C11  C12  C13  121.36  3.000
 0G3  H13  C11  C10  120.66  3.000
 0G3  H13  C11  C12  118.93  3.000
 0G3  C10  C11  C12  120.41  3.000
 0G3  H14  C24  C25  118.93  3.000
 0G3  H14  C24  C13  121.13  3.000
 0G3  C25  C24  C13  119.93  3.000
 0G3  H15  C25  C10  119.42  3.000
 0G3  H15  C25  C24  118.85  3.000
 0G3  C10  C25  C24  121.73  3.000
 0G3  N1   C10  C25  119.58  3.000
 0G3  N1   C10  C11  122.23  3.000
 0G3  C25  C10  C11  118.13  3.000
 0G3  C26  C9   N    122.07  3.000
 0G3  N    C9   N1   114.95  3.000
 0G3  C26  C9   N1   122.95  3.000
 0G3  C8   N    C9   118.40  3.000
 0G3  H17  C8   C7   119.94  3.000
 0G3  H17  C8   N    115.92  3.000
 0G3  C7   C8   N    124.13  3.000
 0G3  H18  C7   C6   121.44  3.000
 0G3  H18  C7   C8   120.88  3.000
 0G3  C6   C7   C8   117.68  3.000
 0G3  H19  C26  C6   120.35  3.000
 0G3  H19  C26  C9   120.84  3.000
 0G3  C6   C26  C9   118.77  3.000
 0G3  C5   C6   C26  121.29  3.000
 0G3  C26  C6   C7   118.91  3.000
 0G3  C5   C6   C7   119.78  3.000
 0G3  C4   C5   N4   105.61  3.000
 0G3  C4   C5   C6   130.60  3.000
 0G3  N4   C5   C6   123.73  3.000
 0G3  C28  N4   C27  126.79  3.000
 0G3  C28  N4   C5   106.93  3.000
 0G3  C27  N4   C5   126.26  3.000
 0G3  H22  C27  H21  108.73  3.000
 0G3  H22  C27  H20  109.08  3.000
 0G3  H21  C27  H20  108.87  3.000
 0G3  H22  C27  N4   110.97  3.000
 0G3  H21  C27  N4   109.17  3.000
 0G3  H20  C27  N4   109.99  3.000
 0G3  N5   C28  S    124.64  3.000
 0G3  N5   C28  N4   111.50  3.000
 0G3  S    C28  N4   123.84  3.000
 0G3  C29  S    C28  100.80  3.000
 0G3  H25  C29  H24  110.29  3.000
 0G3  H25  C29  H23  109.17  3.000
 0G3  H24  C29  H23  109.09  3.000
 0G3  H25  C29  S    110.64  3.000
 0G3  H24  C29  S    111.01  3.000
 0G3  H23  C29  S    106.54  3.000
 0G3  C4   N5   C28  106.28  3.000
 0G3  C3   C4   N5   121.51  3.000
 0G3  C3   C4   C5   128.79  3.000
 0G3  N5   C4   C5   109.68  3.000
 0G3  C30  C3   C2   118.40  3.000
 0G3  C30  C3   C4   121.41  3.000
 0G3  C2   C3   C4   120.18  3.000
 0G3  H26  C2   C1   119.10  3.000
 0G3  H26  C2   C3   119.72  3.000
 0G3  C1   C2   C3   121.18  3.000
 0G3  H27  C1   C2   120.79  3.000
 0G3  H27  C1   C    120.56  3.000
 0G3  C2   C1   C    118.65  3.000
 0G3  H28  C30  C31  118.66  3.000
 0G3  H28  C30  C3   120.17  3.000
 0G3  C31  C30  C3   121.16  3.000
 0G3  H29  C31  C30  120.76  3.000
 0G3  H29  C31  C    120.54  3.000
 0G3  C30  C31  C    118.69  3.000
 0G3  H16  N1   C9   114.65  3.000
 0G3  H16  N1   C10  117.17  3.000
 0G3  C9   N1   C10  127.89  3.000
 0G3  H11  N2   C13  114.20  3.000
 0G3  H11  N2   C14  116.58  3.000
 0G3  C13  N2   C14  129.21  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
 0G3  CONST_01  C3   C2   C1   C       0.00   0.0  0
 0G3  CONST_02  C3   C30  C31  C       0.00   0.0  0
 0G3  CONST_03  C18  C19  C23  C15     0.00   0.0  0
 0G3  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 0G3  CONST_05  C17  C18  C19  C23     0.00   0.0  0
 0G3  CONST_06  C17  C16  C15  C23     0.00   0.0  0
 0G3  CONST_07  C16  C17  C18  C19     0.00   0.0  0
 0G3  CONST_08  C16  C15  C23  C19     0.00   0.0  0
 0G3  CONST_09  C10  C11  C12  C13     0.00   0.0  0
 0G3  CONST_10  C10  C25  C24  C13     0.00   0.0  0
 0G3  CONST_11  C25  C24  C13  C12     0.00   0.0  0
 0G3  CONST_12  C25  C10  C11  C12     0.00   0.0  0
 0G3  CONST_13  C24  C13  C12  C11     0.00   0.0  0
 0G3  CONST_14  C24  C25  C10  C11     0.00   0.0  0
 0G3  CONST_15  C5   C6   C26  C9    180.00   0.0  0
 0G3  CONST_16  C7   C6   C26  C9      0.00   0.0  0
 0G3  CONST_17  C7   C8   N    C9      0.00   0.0  0
 0G3  CONST_18  C6   C26  C9   N       0.00   0.0  0
 0G3  CONST_19  C6   C7   C8   N       0.00   0.0  0
 0G3  CONST_20  C5   C6   C7   C8    180.00   0.0  0
 0G3  CONST_21  C26  C6   C7   C8      0.00   0.0  0
 0G3  CONST_22  C26  C9   N    C8      0.00   0.0  0
 0G3  CONST_27  C28  N4   C5   C6    180.00   0.0  0
 0G3  CONST_28  N5   C4   C5   C6    180.00   0.0  0
 0G3  CONST_29  C3   C4   C5   C6      0.00   0.0  0
 0G3  CONST_30  N5   C28  N4   C5      0.00   0.0  0
 0G3  CONST_31  C28  N5   C4   C5      0.00   0.0  0
 0G3  CONST_34  C4   N5   C28  N4      0.00   0.0  0
 0G3  CONST_35  N5   C4   C5   N4      0.00   0.0  0
 0G3  CONST_36  C3   C4   C5   N4    180.00   0.0  0
 0G3  CONST_37  C4   C5   N4   C28     0.00   0.0  0
 0G3  CONST_38  C3   C4   N5   C28   180.00   0.0  0
 0G3  CONST_41  C1   C2   C3   C4    180.00   0.0  0
 0G3  CONST_42  C31  C30  C3   C4    180.00   0.0  0
 0G3  CONST_43  C31  C30  C3   C2      0.00   0.0  0
 0G3  CONST_44  C31  C    C1   C2      0.00   0.0  0
 0G3  CONST_45  C30  C3   C2   C1      0.00   0.0  0
 0G3  CONST_46  C30  C31  C    C1      0.00   0.0  0
 0G3  CONST_47  C19  C23  C15  C14   180.00   0.0  0
 0G3  CONST_48  C17  C16  C15  C14   180.00   0.0  0
 0G3  CONST_49  N3   C19  C23  C15   180.00   0.0  0
 0G3  CONST_50  C17  C18  C19  N3    180.00   0.0  0
 0G3  CONST_51  C11  C12  C13  N2    180.00   0.0  0
 0G3  CONST_52  C25  C24  C13  N2    180.00   0.0  0
 0G3  CONST_53  N1   C10  C11  C12   180.00   0.0  0
 0G3  CONST_54  N1   C10  C25  C24   180.00   0.0  0
 0G3  CONST_55  C6   C26  C9   N1    180.00   0.0  0
 0G3  CONST_56  C8   N    C9   N1    180.00   0.0  0
 0G3  CONST_57  C27  N4   C5   C6      0.00   0.0  0
 0G3  CONST_58  S    C28  N4   C5    180.00   0.0  0
 0G3  CONST_59  N5   C28  N4   C27   180.00   0.0  0
 0G3  CONST_60  C4   C5   N4   C27   180.00   0.0  0
 0G3  CONST_61  C4   N5   C28  S     180.00   0.0  0
 0G3  CONST_62  F    C    C1   C2    180.00   0.0  0
 0G3  CONST_63  F    C    C31  C30   180.00   0.0  0
 0G3  CONST_64  H26  C2   C1   C     180.00   0.0  0
 0G3  CONST_65  H28  C30  C31  C     180.00   0.0  0
 0G3  CONST_66  H9   C17  C16  C15   180.00   0.0  0
 0G3  CONST_67  H8   C18  C19  C23   180.00   0.0  0
 0G3  CONST_68  H10  C16  C15  C23   180.00   0.0  0
 0G3  CONST_69  H1   C23  C19  C18   180.00   0.0  0
 0G3  CONST_70  H13  C11  C12  C13   180.00   0.0  0
 0G3  CONST_71  H15  C25  C24  C13   180.00   0.0  0
 0G3  CONST_72  H14  C24  C13  C12   180.00   0.0  0
 0G3  CONST_73  H12  C12  C13  C24   180.00   0.0  0
 0G3  CONST_74  H17  C8   N    C9    180.00   0.0  0
 0G3  CONST_75  H19  C26  C9   N     180.00   0.0  0
 0G3  CONST_76  H18  C7   C8   N     180.00   0.0  0
 0G3  CONST_77  H27  C1   C2   C3    180.00   0.0  0
 0G3  CONST_78  H29  C31  C30  C3    180.00   0.0  0
 0G3  CONST_79  C13  N2   C14  C15   180.00   0.0  0
 0G3  CONST_80  C12  C13  N2   C14   180.00   0.0  0
 0G3  CONST_81  C24  C13  N2   C14     0.00   0.0  0
 0G3  CONST_84  H2   N3   C19  C23   180.00   0.0  0
 0G3  CONST_85  H11  N2   C13  C12     0.00   0.0  0
 0G3  CONST_86  C19  N3   C20  O       0.00   0.0  0
 0G3  CONST_87  C13  N2   C14  O1      0.00   0.0  0
 0G3  CONST_88  C21  C20  N3   C19   180.00   0.0  0
 0G3  Var_01    C9   N1   C10  C11   -43.77  30.0  2
 0G3  Var_02    C26  C9   N1   C10    -9.69  30.0  2
 0G3  Var_03    C23  C15  C14  O1   -149.87  30.0  2
 0G3  Var_04    N5   C28  S    C29   -90.55  30.0  2
 0G3  Var_05    H20  C27  N4   C5     40.74  30.0  2
 0G3  Var_06    H23  C29  S    C28   177.76  30.0  3
 0G3  Var_07    C22  C21  C20  O      -8.48  30.0  2
 0G3  Var_08    H5   C22  C21  C20   179.59  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
 0G3  plan-1  C6   0.020
 0G3  plan-1  C5   0.020
 0G3  plan-1  N4   0.020
 0G3  plan-1  C27  0.020
 0G3  plan-1  C28  0.020
 0G3  plan-1  S    0.020
 0G3  plan-1  N5   0.020
 0G3  plan-1  C4   0.020
 0G3  plan-1  C3   0.020
 0G3  plan-2  C14  0.020
 0G3  plan-2  C15  0.020
 0G3  plan-2  C23  0.020
 0G3  plan-2  C19  0.020
 0G3  plan-2  N3   0.020
 0G3  plan-2  C18  0.020
 0G3  plan-2  C17  0.020
 0G3  plan-2  C16  0.020
 0G3  plan-2  H1   0.020
 0G3  plan-2  H8   0.020
 0G3  plan-2  H9   0.020
 0G3  plan-2  H10  0.020
 0G3  plan-3  C13  0.020
 0G3  plan-3  C12  0.020
 0G3  plan-3  C11  0.020
 0G3  plan-3  C24  0.020
 0G3  plan-3  C25  0.020
 0G3  plan-3  C10  0.020
 0G3  plan-3  H12  0.020
 0G3  plan-3  H13  0.020
 0G3  plan-3  H14  0.020
 0G3  plan-3  H15  0.020
 0G3  plan-3  N1   0.020
 0G3  plan-3  N2   0.020
 0G3  plan-4  C9   0.020
 0G3  plan-4  N    0.020
 0G3  plan-4  C8   0.020
 0G3  plan-4  C7   0.020
 0G3  plan-4  C26  0.020
 0G3  plan-4  C6   0.020
 0G3  plan-4  C5   0.020
 0G3  plan-4  H17  0.020
 0G3  plan-4  H18  0.020
 0G3  plan-4  H19  0.020
 0G3  plan-4  N1   0.020
 0G3  plan-5  C    0.020
 0G3  plan-5  C4   0.020
 0G3  plan-5  C3   0.020
 0G3  plan-5  C2   0.020
 0G3  plan-5  C1   0.020
 0G3  plan-5  C30  0.020
 0G3  plan-5  C31  0.020
 0G3  plan-5  F    0.020
 0G3  plan-5  H26  0.020
 0G3  plan-5  H27  0.020
 0G3  plan-5  H28  0.020
 0G3  plan-5  H29  0.020
 0G3  plan-6  O1   0.020
 0G3  plan-6  C14  0.020
 0G3  plan-6  C15  0.020
 0G3  plan-6  C13  0.020
 0G3  plan-6  H11  0.020
 0G3  plan-6  N2   0.020
 0G3  plan-7  O    0.020
 0G3  plan-7  C19  0.020
 0G3  plan-7  N3   0.020
 0G3  plan-7  C20  0.020
 0G3  plan-7  C21  0.020
 0G3  plan-7  H2   0.020

