# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 02:30:58 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cccc(c1)c2nocc2C(=O)Nc3ccc(cc3)c4ccccc4[S](N)(=O)=O
#
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
 3YH  3YH  3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide  ligand  52  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3YH
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
 3YH  N1    N  N     0  -0.639  -8.6775  -1.0580   0.8284
 3YH  C2    C  C     0   0.331  -7.7137  -1.8823   0.6737
 3YH  N3    N  NH2   0  -0.803  -7.8351  -3.1780   1.0763
 3YH  C4    C  CR6   0   0.025  -6.4170  -1.5508   0.0165
 3YH  C5    C  CR16  0  -0.281  -5.7514  -2.4774  -0.7819
 3YH  C6    C  CR16  0  -0.232  -4.5588  -2.1344  -1.4031
 3YH  C7    C  CR16  0  -0.281  -4.0086  -0.8771  -1.2178
 3YH  C8    C  CR6   0   0.088  -4.6618   0.0543  -0.4145
 3YH  C9    C  CR16  0  -0.331  -5.8665  -0.2845   0.1903
 3YH  C10   C  CR5   0   0.272  -4.1077   1.4001  -0.2249
 3YH  C11   C  CR5   0  -0.301  -2.7644   1.8025   0.0431
 3YH  C12   C  C     0   0.481  -1.6038   0.9401   0.3455
 3YH  O13   O  O     0  -0.440  -1.7505  -0.1512   0.8616
 3YH  N14   N  NH1   0  -0.752  -0.4079   1.4884   0.0151
 3YH  C15   C  CR6   0   0.381   0.8785   1.0181   0.2906
 3YH  C16   C  CR16  0  -0.344   1.9329   1.8963   0.0307
 3YH  C17   C  CR16  0  -0.224   3.2425   1.5238   0.2650
 3YH  C18   C  CR6   0  -0.077   3.5391   0.2612   0.7736
 3YH  C19   C  CR16  0  -0.264   2.4835  -0.6053   1.0412
 3YH  C20   C  CR16  0  -0.300   1.1649  -0.2487   0.7995
 3YH  C21   C  CR6   0   0.165   4.9278  -0.1465   1.0972
 3YH  C22   C  CR16  0  -0.284   5.2813  -0.2669   2.4387
 3YH  C23   C  CR16  0  -0.223   6.5595  -0.6484   2.8191
 3YH  C24   C  CR16  0  -0.254   7.5156  -0.9255   1.8551
 3YH  C25   C  CR16  0  -0.231   7.1853  -0.8333   0.5122
 3YH  C26   C  CR6   0  -0.268   5.9033  -0.4471   0.1397
 3YH  S27   S  S     0   1.349   5.5524  -0.3790  -1.6095
 3YH  O28   O  OS    0  -0.650   5.1999   0.9836  -1.9680
 3YH  O29   O  OS    0  -0.653   6.6602  -1.0273  -2.2917
 3YH  N30   N  NC2   0  -0.877   4.2269  -1.3003  -1.9024
 3YH  N39   N  N     0  -0.156  -4.8863   2.4392  -0.3168
 3YH  O40   O  O     0  -0.303  -4.1066   3.5322  -0.0968
 3YH  C41   C  CR15  0   0.102  -2.8568   3.1539   0.1125
 3YH  HN1   H  H     0   0.334  -8.4700  -0.1723   0.3823
 3YH  HN3   H  HNH2  0   0.386  -8.6441  -3.3944   1.6370
 3YH  HN3A  H  HNH2  0   0.394  -7.0023  -3.6761   1.3428
 3YH  H5    H  HCR6  0   0.270  -6.1692  -3.4635  -0.9387
 3YH  H6    H  HCR6  0   0.270  -4.0571  -2.8514  -2.0387
 3YH  H7    H  HCR6  0   0.266  -3.0827  -0.6186  -1.7144
 3YH  H9    H  HCR6  0   0.269  -6.3605   0.4350   0.8313
 3YH  HN14  H  HNH1  0   0.426  -0.4358   2.3724  -0.4708
 3YH  H16   H  HCR6  0   0.277   1.7236   2.8880  -0.3528
 3YH  H17   H  HCR6  0   0.261   4.0343   2.2328   0.0698
 3YH  H19   H  HCR6  0   0.264   2.6907  -1.5924   1.4358
 3YH  H20   H  HCR6  0   0.285   0.3828  -0.9598   1.0061
 3YH  H22   H  HCR6  0   0.267   4.5371  -0.0494   3.1942
 3YH  H23   H  HCR6  0   0.274   6.8054  -0.7276   3.8696
 3YH  H24   H  HCR6  0   0.274   8.5148  -1.2234   2.1418
 3YH  H25   H  HCR6  0   0.285   7.9278  -1.0685  -0.2367
 3YH  HN30  H  HNC2  0   0.420   4.3435  -2.2803  -1.6700
 3YH  HN3B  H  HNC2  0   0.420   3.3616  -0.9266  -1.5302
 3YH  H41   H  HCR5  0   0.329  -2.1404   3.9335   0.3266

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
 3YH  N1   C2    double    1.278  0.020  1.278
 3YH  N1   HN1   single    0.890  0.020  1.040
 3YH  C2   N3    single    1.362  0.020  1.362
 3YH  C2   C4    single    1.491  0.020  1.491
 3YH  N3   HN3   single    0.890  0.020  1.040
 3YH  N3   HN3A  single    0.890  0.020  1.040
 3YH  C5   C4    aromatic  1.393  0.020  1.393
 3YH  C4   C9    aromatic  1.392  0.020  1.392
 3YH  C5   C6    aromatic  1.388  0.020  1.388
 3YH  C5   H5    single    0.930  0.020  1.080
 3YH  C6   C7    aromatic  1.385  0.020  1.385
 3YH  C6   H6    single    0.930  0.020  1.080
 3YH  C7   C8    aromatic  1.393  0.020  1.393
 3YH  C7   H7    single    0.930  0.020  1.080
 3YH  C9   C8    aromatic  1.390  0.020  1.390
 3YH  C8   C10   single    1.468  0.020  1.468
 3YH  C9   H9    single    0.930  0.020  1.080
 3YH  N39  C10   aromatic  1.302  0.020  1.302
 3YH  C10  C11   aromatic  1.428  0.020  1.428
 3YH  C11  C41   aromatic  1.356  0.020  1.356
 3YH  C11  C12   single    1.477  0.020  1.477
 3YH  O13  C12   double    1.216  0.020  1.216
 3YH  C12  N14   single    1.356  0.020  1.356
 3YH  N14  C15   single    1.397  0.020  1.397
 3YH  N14  HN14  single    0.860  0.020  1.020
 3YH  C15  C16   aromatic  1.397  0.020  1.397
 3YH  C15  C20   aromatic  1.395  0.020  1.395
 3YH  C16  C17   aromatic  1.382  0.020  1.382
 3YH  C16  H16   single    0.930  0.020  1.080
 3YH  C17  C18   aromatic  1.393  0.020  1.393
 3YH  C17  H17   single    0.930  0.020  1.080
 3YH  C19  C18   aromatic  1.392  0.020  1.392
 3YH  C18  C21   single    1.483  0.020  1.483
 3YH  C20  C19   aromatic  1.387  0.020  1.387
 3YH  C19  H19   single    0.930  0.020  1.080
 3YH  C20  H20   single    0.930  0.020  1.080
 3YH  C22  C21   aromatic  1.393  0.020  1.393
 3YH  C21  C26   aromatic  1.399  0.020  1.399
 3YH  C22  C23   aromatic  1.387  0.020  1.387
 3YH  C22  H22   single    0.930  0.020  1.080
 3YH  C23  C24   aromatic  1.386  0.020  1.386
 3YH  C23  H23   single    0.930  0.020  1.080
 3YH  C24  C25   aromatic  1.386  0.020  1.386
 3YH  C24  H24   single    0.930  0.020  1.080
 3YH  C26  C25   aromatic  1.390  0.020  1.390
 3YH  C25  H25   single    0.930  0.020  1.080
 3YH  C26  S27   single    1.785  0.020  1.785
 3YH  O28  S27   double    1.452  0.020  1.452
 3YH  N30  S27   single    1.641  0.020  1.641
 3YH  S27  O29   double    1.454  0.020  1.454
 3YH  N30  HN30  single    0.890  0.020  1.040
 3YH  N30  HN3B  single    0.890  0.020  1.040
 3YH  N39  O40   aromatic  1.361  0.020  1.361
 3YH  O40  C41   aromatic  1.322  0.020  1.322
 3YH  C41  H41   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
 3YH  HN1   N1   C2    110.87  3.000
 3YH  C4    C2   N3    114.79  3.000
 3YH  C4    C2   N1    124.47  3.000
 3YH  N3    C2   N1    120.71  3.000
 3YH  HN3A  N3   HN3   114.25  3.000
 3YH  HN3A  N3   C2    118.37  3.000
 3YH  HN3   N3   C2    116.12  3.000
 3YH  C9    C4   C5    119.21  3.000
 3YH  C9    C4   C2    119.42  3.000
 3YH  C5    C4   C2    121.36  3.000
 3YH  H5    C5   C6    119.48  3.000
 3YH  H5    C5   C4    120.32  3.000
 3YH  C6    C5   C4    120.19  3.000
 3YH  H6    C6   C7    119.75  3.000
 3YH  H6    C6   C5    119.85  3.000
 3YH  C7    C6   C5    120.39  3.000
 3YH  H7    C7   C8    120.42  3.000
 3YH  H7    C7   C6    119.70  3.000
 3YH  C8    C7   C6    119.87  3.000
 3YH  C10   C8   C9    119.64  3.000
 3YH  C10   C8   C7    120.71  3.000
 3YH  C9    C8   C7    119.64  3.000
 3YH  H9    C9   C8    119.41  3.000
 3YH  H9    C9   C4    119.87  3.000
 3YH  C8    C9   C4    120.69  3.000
 3YH  N39   C10  C11   110.56  3.000
 3YH  C11   C10  C8    129.64  3.000
 3YH  N39   C10  C8    119.80  3.000
 3YH  C41   C11  C12   128.66  3.000
 3YH  C12   C11  C10   127.82  3.000
 3YH  C41   C11  C10   103.08  3.000
 3YH  N14   C12  O13   124.92  3.000
 3YH  N14   C12  C11   114.00  3.000
 3YH  O13   C12  C11   121.06  3.000
 3YH  HN14  N14  C15   114.54  3.000
 3YH  HN14  N14  C12   116.55  3.000
 3YH  C15   N14  C12   128.88  3.000
 3YH  C20   C15  C16   118.94  3.000
 3YH  C20   C15  N14   124.52  3.000
 3YH  C16   C15  N14   116.54  3.000
 3YH  H16   C16  C17   119.34  3.000
 3YH  H16   C16  C15   119.70  3.000
 3YH  C17   C16  C15   120.96  3.000
 3YH  H17   C17  C18   120.30  3.000
 3YH  H17   C17  C16   119.14  3.000
 3YH  C18   C17  C16   120.54  3.000
 3YH  C21   C18  C19   119.81  3.000
 3YH  C21   C18  C17   121.88  3.000
 3YH  C19   C18  C17   118.23  3.000
 3YH  H19   C19  C20   118.66  3.000
 3YH  H19   C19  C18   119.50  3.000
 3YH  C20   C19  C18   121.84  3.000
 3YH  H20   C20  C19   119.16  3.000
 3YH  H20   C20  C15   121.36  3.000
 3YH  C19   C20  C15   119.48  3.000
 3YH  C26   C21  C22   117.62  3.000
 3YH  C26   C21  C18   124.23  3.000
 3YH  C22   C21  C18   118.14  3.000
 3YH  H22   C22  C23   119.83  3.000
 3YH  H22   C22  C21   118.72  3.000
 3YH  C23   C22  C21   121.46  3.000
 3YH  H23   C23  C24   120.27  3.000
 3YH  H23   C23  C22   119.73  3.000
 3YH  C24   C23  C22   120.00  3.000
 3YH  H24   C24  C25   119.70  3.000
 3YH  H24   C24  C23   120.55  3.000
 3YH  C25   C24  C23   119.75  3.000
 3YH  H25   C25  C26   120.58  3.000
 3YH  H25   C25  C24   119.55  3.000
 3YH  C26   C25  C24   119.87  3.000
 3YH  S27   C26  C25   117.03  3.000
 3YH  S27   C26  C21   121.68  3.000
 3YH  C25   C26  C21   121.29  3.000
 3YH  N30   S27  O29   106.35  3.000
 3YH  O29   S27  O28   119.18  3.000
 3YH  N30   S27  O28   106.66  3.000
 3YH  O29   S27  C26   107.04  3.000
 3YH  N30   S27  C26   108.20  3.000
 3YH  O28   S27  C26   108.98  3.000
 3YH  HN3B  N30  HN30  111.74  3.000
 3YH  HN3B  N30  S27   114.65  3.000
 3YH  HN30  N30  S27   114.14  3.000
 3YH  O40   N39  C10   106.68  3.000
 3YH  C41   O40  N39   109.72  3.000
 3YH  H41   C41  O40   116.85  3.000
 3YH  H41   C41  C11   133.16  3.000
 3YH  O40   C41  C11   109.95  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
 3YH  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 3YH  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 3YH  CONST_03  C10   C8   C9   C4    180.00   0.0  0
 3YH  CONST_04  C8    C9   C4   C5      0.00   0.0  0
 3YH  CONST_05  C8    C7   C6   C5      0.00   0.0  0
 3YH  CONST_06  C9    C4   C5   C6      0.00   0.0  0
 3YH  CONST_07  C9    C8   C7   C6      0.00   0.0  0
 3YH  CONST_08  C10   C8   C7   C6    180.00   0.0  0
 3YH  CONST_11  O40   N39  C10  C8    180.00   0.0  0
 3YH  CONST_12  C41   C11  C10  C8    180.00   0.0  0
 3YH  CONST_15  C41   O40  N39  C10     0.00   0.0  0
 3YH  CONST_16  O40   C41  C11  C10     0.00   0.0  0
 3YH  CONST_17  O40   N39  C10  C11     0.00   0.0  0
 3YH  CONST_18  N39   O40  C41  C11     0.00   0.0  0
 3YH  CONST_19  C18   C17  C16  C15     0.00   0.0  0
 3YH  CONST_20  C18   C19  C20  C15     0.00   0.0  0
 3YH  CONST_21  C19   C20  C15  C16     0.00   0.0  0
 3YH  CONST_22  C19   C18  C17  C16     0.00   0.0  0
 3YH  CONST_23  C21   C18  C17  C16   180.00   0.0  0
 3YH  CONST_24  C20   C15  C16  C17     0.00   0.0  0
 3YH  CONST_25  C20   C19  C18  C17     0.00   0.0  0
 3YH  CONST_28  C23   C22  C21  C18   180.00   0.0  0
 3YH  CONST_29  C25   C26  C21  C18   180.00   0.0  0
 3YH  CONST_32  C21   C18  C19  C20   180.00   0.0  0
 3YH  CONST_33  C24   C23  C22  C21     0.00   0.0  0
 3YH  CONST_34  C24   C25  C26  C21     0.00   0.0  0
 3YH  CONST_35  C25   C26  C21  C22     0.00   0.0  0
 3YH  CONST_36  C25   C24  C23  C22     0.00   0.0  0
 3YH  CONST_37  C26   C21  C22  C23     0.00   0.0  0
 3YH  CONST_38  C26   C25  C24  C23     0.00   0.0  0
 3YH  CONST_39  C41   C11  C10  N39     0.00   0.0  0
 3YH  CONST_40  C6    C5   C4   C2    180.00   0.0  0
 3YH  CONST_41  C8    C9   C4   C2    180.00   0.0  0
 3YH  CONST_42  C12   C11  C10  C8      0.00   0.0  0
 3YH  CONST_43  N39   C10  C11  C12   180.00   0.0  0
 3YH  CONST_44  O40   C41  C11  C12   180.00   0.0  0
 3YH  CONST_45  C17   C16  C15  N14   180.00   0.0  0
 3YH  CONST_46  C19   C20  C15  N14   180.00   0.0  0
 3YH  CONST_47  S27   C26  C21  C18     0.00   0.0  0
 3YH  CONST_48  S27   C26  C21  C22   180.00   0.0  0
 3YH  CONST_49  S27   C26  C25  C24   180.00   0.0  0
 3YH  CONST_50  H6    C6   C5   C4    180.00   0.0  0
 3YH  CONST_51  H9    C9   C4   C5    180.00   0.0  0
 3YH  CONST_52  H7    C7   C6   C5    180.00   0.0  0
 3YH  CONST_53  H5    C5   C6   C7    180.00   0.0  0
 3YH  CONST_54  H41   C41  C11  C10   180.00   0.0  0
 3YH  CONST_55  H17   C17  C16  C15   180.00   0.0  0
 3YH  CONST_56  H19   C19  C20  C15   180.00   0.0  0
 3YH  CONST_57  H20   C20  C15  C16   180.00   0.0  0
 3YH  CONST_58  H16   C16  C17  C18   180.00   0.0  0
 3YH  CONST_59  H22   C22  C21  C18     0.00   0.0  0
 3YH  CONST_60  H23   C23  C22  C21   180.00   0.0  0
 3YH  CONST_61  H25   C25  C26  C21   180.00   0.0  0
 3YH  CONST_62  H24   C24  C23  C22   180.00   0.0  0
 3YH  CONST_63  C15   N14  C12  C11   180.00   0.0  0
 3YH  CONST_64  C16   C15  N14  C12   180.00   0.0  0
 3YH  CONST_65  C20   C15  N14  C12     0.00   0.0  0
 3YH  CONST_66  HN14  N14  C15  C16     0.00   0.0  0
 3YH  CONST_67  C15   N14  C12  O13     0.00   0.0  0
 3YH  CONST_68  HN1   N1   C2   C4      0.00   0.0  0
 3YH  CONST_69  HN3   N3   C2   C4    180.00   0.0  0
 3YH  Var_01    C5    C4   C2   N1   -143.34  30.0  2
 3YH  Var_02    O13   C12  C11  C10   -26.96  30.0  2
 3YH  Var_03    O28   S27  C26  C21    62.41  30.0  2
 3YH  Var_04    HN30  N30  S27  C26   -61.64  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
 3YH  plan-1  C8    0.020
 3YH  plan-1  C10   0.020
 3YH  plan-1  C11   0.020
 3YH  plan-1  C12   0.020
 3YH  plan-1  N39   0.020
 3YH  plan-1  O40   0.020
 3YH  plan-1  C41   0.020
 3YH  plan-1  H41   0.020
 3YH  plan-2  C2    0.020
 3YH  plan-2  C4    0.020
 3YH  plan-2  C5    0.020
 3YH  plan-2  C6    0.020
 3YH  plan-2  C7    0.020
 3YH  plan-2  C8    0.020
 3YH  plan-2  C9    0.020
 3YH  plan-2  C10   0.020
 3YH  plan-2  H5    0.020
 3YH  plan-2  H6    0.020
 3YH  plan-2  H7    0.020
 3YH  plan-2  H9    0.020
 3YH  plan-3  N14   0.020
 3YH  plan-3  C15   0.020
 3YH  plan-3  C16   0.020
 3YH  plan-3  C17   0.020
 3YH  plan-3  C18   0.020
 3YH  plan-3  C19   0.020
 3YH  plan-3  C20   0.020
 3YH  plan-3  C21   0.020
 3YH  plan-3  H16   0.020
 3YH  plan-3  H17   0.020
 3YH  plan-3  H19   0.020
 3YH  plan-3  H20   0.020
 3YH  plan-4  C18   0.020
 3YH  plan-4  C21   0.020
 3YH  plan-4  C22   0.020
 3YH  plan-4  C23   0.020
 3YH  plan-4  C24   0.020
 3YH  plan-4  C25   0.020
 3YH  plan-4  C26   0.020
 3YH  plan-4  S27   0.020
 3YH  plan-4  H22   0.020
 3YH  plan-4  H23   0.020
 3YH  plan-4  H24   0.020
 3YH  plan-4  H25   0.020
 3YH  plan-5  C11   0.020
 3YH  plan-5  C12   0.020
 3YH  plan-5  O13   0.020
 3YH  plan-5  N14   0.020
 3YH  plan-5  C15   0.020
 3YH  plan-5  HN14  0.020
 3YH  plan-6  N1    0.020
 3YH  plan-6  C2    0.020
 3YH  plan-6  N3    0.020
 3YH  plan-6  C4    0.020
 3YH  plan-6  HN1   0.020
 3YH  plan-6  HN3   0.020
 3YH  plan-6  HN3A  0.020

