# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:05:17 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccccc2)sc1C(=O)c3ccccc3
#
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
 X36  X36  '[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone'  ligand  34  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_X36
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
 X36  N1    N  N     0  -0.482   1.2009  -1.2464   0.2192
 X36  C2    C  CR5   0   0.614  -0.0391  -1.7815   0.3446
 X36  N3    N  NH2   0  -0.825  -0.1502  -3.0799   0.6097
 X36  C4    C  CR5   0  -0.478  -1.1118  -0.8923   0.1824
 X36  C5    C  C     0   0.364  -2.4912  -1.2297   0.2216
 X36  C6    C  CR6   0  -0.033  -3.5002  -0.1356   0.0921
 X36  C7    C  CR16  0  -0.284  -4.5725  -0.3019  -0.7830
 X36  C8    C  CR16  0  -0.244  -5.5364   0.6872  -0.9022
 X36  C9    C  CR16  0  -0.255  -5.4548   1.8382  -0.1271
 X36  C10   C  CR16  0  -0.240  -4.4049   1.9967   0.7666
 X36  C11   C  CR16  0  -0.287  -3.4268   1.0166   0.8718
 X36  O12   O  O     0  -0.471  -2.8799  -2.3962   0.3423
 X36  S13   S  S2    0   0.169  -0.4596   0.6984  -0.1818
 X36  C14   C  CR5   0   0.359   1.1391   0.0255  -0.0573
 X36  N15   N  NH1   0  -0.759   2.1943   0.8347  -0.2417
 X36  C16   C  CR6   0   0.360   3.5626   0.5544  -0.1611
 X36  C17   C  CR16  0  -0.348   4.4270   1.6265  -0.4015
 X36  C18   C  CR16  0  -0.245   5.7977   1.4501  -0.3416
 X36  C19   C  CR16  0  -0.271   6.3341   0.2040  -0.0408
 X36  C20   C  CR16  0  -0.244   5.4747  -0.8577   0.1969
 X36  C21   C  CR16  0  -0.308   4.0958  -0.6987   0.1400
 X36  HN3   H  HNH2  0   0.405   0.6742  -3.6400   0.7382
 X36  HN3A  H  HNH2  0   0.415  -1.0604  -3.4995   0.6934
 X36  H7    H  HCR6  0   0.260  -4.6437  -1.2006  -1.3824
 X36  H8    H  HCR6  0   0.262  -6.3558   0.5589  -1.5973
 X36  H9    H  HCR6  0   0.263  -6.2115   2.6066  -0.2165
 X36  H10   H  HCR6  0   0.262  -4.3471   2.8818   1.3863
 X36  H11   H  HCR6  0   0.270  -2.6254   1.1425   1.5895
 X36  HN15  H  HNH1  0   0.428   1.9792   1.7955  -0.4634
 X36  H17   H  HCR6  0   0.274   4.0212   2.6028  -0.6399
 X36  H18   H  HCR6  0   0.262   6.4484   2.2935  -0.5324
 X36  H19   H  HCR6  0   0.257   7.4058   0.0649   0.0059
 X36  H20   H  HCR6  0   0.260   5.8749  -1.8350   0.4339
 X36  H21   H  HCR6  0   0.291   3.4489  -1.5403   0.3271

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
 X36  N1   C2    aromatic  1.356  0.020  1.356
 X36  N1   C14   aromatic  1.303  0.020  1.303
 X36  C2   N3    single    1.330  0.020  1.330
 X36  C2   C4    aromatic  1.403  0.020  1.403
 X36  C4   C5    single    1.421  0.020  1.421
 X36  C4   S13   aromatic  1.757  0.020  1.757
 X36  C5   C6    single    1.494  0.020  1.494
 X36  C5   O12   double    1.235  0.020  1.235
 X36  C6   C7    aromatic  1.394  0.020  1.394
 X36  C6   C11   aromatic  1.393  0.020  1.393
 X36  C7   C8    aromatic  1.386  0.020  1.386
 X36  C8   C9    aromatic  1.390  0.020  1.390
 X36  C9   C10   aromatic  1.388  0.020  1.388
 X36  C10  C11   aromatic  1.389  0.020  1.389
 X36  S13  C14   aromatic  1.739  0.020  1.739
 X36  C14  N15   single    1.342  0.020  1.342
 X36  N15  C16   single    1.399  0.020  1.399
 X36  C16  C17   aromatic  1.398  0.020  1.398
 X36  C16  C21   aromatic  1.395  0.020  1.395
 X36  C17  C18   aromatic  1.383  0.020  1.383
 X36  C18  C19   aromatic  1.390  0.020  1.390
 X36  C19  C20   aromatic  1.386  0.020  1.386
 X36  C20  C21   aromatic  1.389  0.020  1.389
 X36  N3   HN3   single    0.860  0.020  1.020
 X36  N3   HN3A  single    0.860  0.020  1.020
 X36  C7   H7    single    0.930  0.020  1.080
 X36  C8   H8    single    0.930  0.020  1.080
 X36  C9   H9    single    0.930  0.020  1.080
 X36  C10  H10   single    0.930  0.020  1.080
 X36  C11  H11   single    0.930  0.020  1.080
 X36  N15  HN15  single    0.860  0.020  1.020
 X36  C17  H17   single    0.930  0.020  1.080
 X36  C18  H18   single    0.930  0.020  1.080
 X36  C19  H19   single    0.930  0.020  1.080
 X36  C20  H20   single    0.930  0.020  1.080
 X36  C21  H21   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
 X36  C14   N1   C2   111.18  3.000
 X36  C4    C2   N3   125.31  3.000
 X36  C4    C2   N1   116.00  3.000
 X36  N3    C2   N1   118.69  3.000
 X36  HN3A  N3   HN3  119.95  3.000
 X36  HN3A  N3   C2   119.97  3.000
 X36  HN3   N3   C2   120.07  3.000
 X36  S13   C4   C5   125.52  3.000
 X36  S13   C4   C2   108.30  3.000
 X36  C5    C4   C2   126.08  3.000
 X36  O12   C5   C6   119.17  3.000
 X36  O12   C5   C4   122.17  3.000
 X36  C6    C5   C4   118.65  3.000
 X36  C11   C6   C7   119.37  3.000
 X36  C11   C6   C5   121.44  3.000
 X36  C7    C6   C5   119.12  3.000
 X36  H7    C7   C8   119.93  3.000
 X36  H7    C7   C6   119.81  3.000
 X36  C8    C7   C6   120.25  3.000
 X36  H8    C8   C9   120.06  3.000
 X36  H8    C8   C7   119.81  3.000
 X36  C9    C8   C7   120.13  3.000
 X36  H9    C9   C10  120.08  3.000
 X36  H9    C9   C8   120.05  3.000
 X36  C10   C9   C8   119.87  3.000
 X36  H10   C10  C11  119.76  3.000
 X36  H10   C10  C9   120.17  3.000
 X36  C11   C10  C9   120.07  3.000
 X36  H11   C11  C10  119.30  3.000
 X36  H11   C11  C6   120.39  3.000
 X36  C10   C11  C6   120.28  3.000
 X36  C14   S13  C4    88.63  3.000
 X36  N15   C14  S13  118.66  3.000
 X36  N15   C14  N1   125.46  3.000
 X36  S13   C14  N1   115.88  3.000
 X36  HN15  N15  C16  114.32  3.000
 X36  HN15  N15  C14  115.88  3.000
 X36  C16   N15  C14  129.80  3.000
 X36  C21   C16  C17  119.32  3.000
 X36  C21   C16  N15  124.50  3.000
 X36  C17   C16  N15  116.18  3.000
 X36  H17   C17  C18  119.69  3.000
 X36  H17   C17  C16  119.81  3.000
 X36  C18   C17  C16  120.50  3.000
 X36  H18   C18  C19  120.33  3.000
 X36  H18   C18  C17  119.26  3.000
 X36  C19   C18  C17  120.41  3.000
 X36  H19   C19  C20  120.55  3.000
 X36  H19   C19  C18  120.47  3.000
 X36  C20   C19  C18  118.98  3.000
 X36  H20   C20  C21  118.65  3.000
 X36  H20   C20  C19  119.98  3.000
 X36  C21   C20  C19  121.37  3.000
 X36  H21   C21  C20  119.95  3.000
 X36  H21   C21  C16  120.63  3.000
 X36  C20   C21  C16  119.42  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
 X36  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 X36  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 X36  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 X36  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 X36  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 X36  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 X36  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 X36  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 X36  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 X36  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 X36  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 X36  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 X36  CONST_13  C19   C20  C21  C16     0.00   0.0  0
 X36  CONST_14  C20   C21  C16  C17     0.00   0.0  0
 X36  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 X36  CONST_16  C21   C16  C17  C18     0.00   0.0  0
 X36  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 X36  CONST_18  C5    C4   C2   N1    180.00   0.0  0
 X36  CONST_19  N15   C14  N1   C2    180.00   0.0  0
 X36  CONST_20  C14   N1   C2   N3    180.00   0.0  0
 X36  CONST_21  S13   C4   C2   N3    180.00   0.0  0
 X36  CONST_22  N15   C14  S13  C4    180.00   0.0  0
 X36  CONST_23  C14   S13  C4   C5    180.00   0.0  0
 X36  CONST_24  C8    C7   C6   C5    180.00   0.0  0
 X36  CONST_25  C10   C11  C6   C5    180.00   0.0  0
 X36  CONST_26  C18   C17  C16  N15   180.00   0.0  0
 X36  CONST_27  C20   C21  C16  N15   180.00   0.0  0
 X36  CONST_28  H8    C8   C7   C6    180.00   0.0  0
 X36  CONST_29  H10   C10  C11  C6    180.00   0.0  0
 X36  CONST_30  H11   C11  C6   C7    180.00   0.0  0
 X36  CONST_31  H9    C9   C8   C7    180.00   0.0  0
 X36  CONST_32  H7    C7   C8   C9    180.00   0.0  0
 X36  CONST_33  H18   C18  C17  C16   180.00   0.0  0
 X36  CONST_34  H20   C20  C21  C16   180.00   0.0  0
 X36  CONST_35  H21   C21  C16  C17   180.00   0.0  0
 X36  CONST_36  H19   C19  C18  C17   180.00   0.0  0
 X36  CONST_37  H17   C17  C18  C19   180.00   0.0  0
 X36  CONST_38  HN3   N3   C2   N1      0.00   0.0  0
 X36  CONST_39  HN3A  N3   C2   N1    180.00   0.0  0
 X36  Var_01    C16   N15  C14  N1     -1.57  30.0  2
 X36  Var_02    C6    C5   C4   C2    177.14  30.0  2
 X36  Var_03    C7    C6   C5   C4    133.18  30.0  2
 X36  Var_04    C17   C16  N15  C14  -179.60  30.0  2

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
 X36  plan-1  N1    0.020
 X36  plan-1  C2    0.020
 X36  plan-1  N3    0.020
 X36  plan-1  C4    0.020
 X36  plan-1  C5    0.020
 X36  plan-1  S13   0.020
 X36  plan-1  C14   0.020
 X36  plan-1  N15   0.020
 X36  plan-2  C5    0.020
 X36  plan-2  C6    0.020
 X36  plan-2  C7    0.020
 X36  plan-2  C8    0.020
 X36  plan-2  C9    0.020
 X36  plan-2  C10   0.020
 X36  plan-2  C11   0.020
 X36  plan-2  H7    0.020
 X36  plan-2  H8    0.020
 X36  plan-2  H9    0.020
 X36  plan-2  H10   0.020
 X36  plan-2  H11   0.020
 X36  plan-3  N15   0.020
 X36  plan-3  C16   0.020
 X36  plan-3  C17   0.020
 X36  plan-3  C18   0.020
 X36  plan-3  C19   0.020
 X36  plan-3  C20   0.020
 X36  plan-3  C21   0.020
 X36  plan-3  H17   0.020
 X36  plan-3  H18   0.020
 X36  plan-3  H19   0.020
 X36  plan-3  H20   0.020
 X36  plan-3  H21   0.020
 X36  plan-4  C2    0.020
 X36  plan-4  N3    0.020
 X36  plan-4  HN3   0.020
 X36  plan-4  HN3A  0.020
 X36  plan-5  C4    0.020
 X36  plan-5  C5    0.020
 X36  plan-5  C6    0.020
 X36  plan-5  O12   0.020

