# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:00:10 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N
#
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
 X46  X46  '[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone'  ligand  38  23  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X46
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
 X46  C1    C  CR16  0  -0.383  -4.8470   1.5272  -0.5985
 X46  N1    N  N     0  -0.482   1.9176  -1.2680  -0.1594
 X46  S1    S  S2    0   0.170   0.1548   0.6283  -0.1574
 X46  C2    C  CR6   0   0.400  -4.9195   0.4675   0.3044
 X46  N2    N  NH2   0  -0.825   0.6803  -3.1979  -0.4441
 X46  C3    C  CR16  0  -0.381  -3.9055  -0.4904   0.3251
 X46  N3    N  NH1   0  -0.759   2.7837   0.8972   0.1379
 X46  O3    O  O     0  -0.471  -2.0890  -2.6208  -0.5058
 X46  C4    C  CR16  0  -0.310  -2.7389   0.6852  -1.4265
 X46  C5    C  CR16  0  -0.227  -3.7612   1.6187  -1.4601
 X46  O6    O  O2    0  -0.471  -5.9221   0.2871   1.1829
 X46  C7    C  CH3   0  -0.438  -6.9710   1.2349   1.2169
 X46  C10   C  CR6   0  -0.021  -2.8129  -0.3741  -0.5214
 X46  C11   C  C     0   0.363  -1.7562  -1.4317  -0.4775
 X46  C12   C  CR5   0  -0.476  -0.3996  -1.0248  -0.3779
 X46  C13   C  CR5   0   0.614   0.7166  -1.8735  -0.3331
 X46  C14   C  CR5   0   0.359   1.7817   0.0231  -0.0469
 X46  C15   C  CR6   0   0.359   4.1608   0.6702   0.2390
 X46  C16   C  CR16  0  -0.347   4.9535   1.7900   0.5067
 X46  C17   C  CR16  0  -0.245   6.3272   1.6679   0.6167
 X46  C18   C  CR16  0  -0.271   6.9378   0.4292   0.4628
 X46  C19   C  CR16  0  -0.244   6.1494  -0.6800   0.1972
 X46  C20   C  CR16  0  -0.308   4.7690  -0.5755   0.0833
 X46  H1    H  HCR6  0   0.284  -5.6196   2.2818  -0.6501
 X46  HN2   H  HNH2  0   0.405   1.5310  -3.7309  -0.3976
 X46  HN2A  H  HNH2  0   0.415  -0.2007  -3.6699  -0.5557
 X46  H3    H  HCR6  0   0.266  -3.9715  -1.3154   1.0243
 X46  HN3   H  HNH1  0   0.428   2.5135   1.8659   0.2271
 X46  H4    H  HCR6  0   0.266  -1.9132   0.7644  -2.1216
 X46  H5    H  HCR6  0   0.266  -3.7212   2.4344  -2.1697
 X46  H7    H  HCH3  0   0.230  -6.6075   2.2379   1.4543
 X46  H7A   H  HCH3  0   0.230  -7.5187   1.2725   0.2718
 X46  H7B   H  HCH3  0   0.261  -7.6515   0.9141   2.0018
 X46  H16   H  HCR6  0   0.273   4.4891   2.7617   0.6303
 X46  H17   H  HCR6  0   0.262   6.9213   2.5480   0.8253
 X46  H18   H  HCR6  0   0.257   8.0118   0.3323   0.5476
 X46  H19   H  HCR6  0   0.260   6.6082  -1.6526   0.0726
 X46  H20   H  HCR6  0   0.291   4.1792  -1.4537  -0.1231

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
 X46  C1   C2    aromatic  1.394  0.020  1.394
 X46  C1   C5    aromatic  1.389  0.020  1.389
 X46  N1   C13   aromatic  1.356  0.020  1.356
 X46  N1   C14   aromatic  1.303  0.020  1.303
 X46  S1   C12   aromatic  1.757  0.020  1.757
 X46  S1   C14   aromatic  1.739  0.020  1.739
 X46  C2   C3    aromatic  1.395  0.020  1.395
 X46  C2   O6    single    1.345  0.020  1.345
 X46  N2   C13   single    1.330  0.020  1.330
 X46  C3   C10   aromatic  1.387  0.020  1.387
 X46  N3   C14   single    1.342  0.020  1.342
 X46  N3   C15   single    1.399  0.020  1.399
 X46  O3   C11   double    1.235  0.020  1.235
 X46  C4   C5    aromatic  1.385  0.020  1.385
 X46  C4   C10   aromatic  1.395  0.020  1.395
 X46  O6   C7    single    1.414  0.020  1.414
 X46  C10  C11   single    1.496  0.020  1.496
 X46  C11  C12   single    1.420  0.020  1.420
 X46  C12  C13   aromatic  1.403  0.020  1.403
 X46  C15  C16   aromatic  1.398  0.020  1.398
 X46  C15  C20   aromatic  1.395  0.020  1.395
 X46  C16  C17   aromatic  1.384  0.020  1.384
 X46  C17  C18   aromatic  1.390  0.020  1.390
 X46  C18  C19   aromatic  1.387  0.020  1.387
 X46  C19  C20   aromatic  1.389  0.020  1.389
 X46  C1   H1    single    0.930  0.020  1.080
 X46  N2   HN2   single    0.860  0.020  1.020
 X46  N2   HN2A  single    0.860  0.020  1.020
 X46  C3   H3    single    0.930  0.020  1.080
 X46  N3   HN3   single    0.860  0.020  1.020
 X46  C4   H4    single    0.930  0.020  1.080
 X46  C5   H5    single    0.930  0.020  1.080
 X46  C7   H7    single    0.970  0.020  1.090
 X46  C7   H7A   single    0.970  0.020  1.090
 X46  C7   H7B   single    0.970  0.020  1.090
 X46  C16  H16   single    0.930  0.020  1.080
 X46  C17  H17   single    0.930  0.020  1.080
 X46  C18  H18   single    0.930  0.020  1.080
 X46  C19  H19   single    0.930  0.020  1.080
 X46  C20  H20   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
 X46  H1    C1   C5   118.88  3.000
 X46  H1    C1   C2   121.62  3.000
 X46  C5    C1   C2   119.50  3.000
 X46  C14   N1   C13  111.17  3.000
 X46  C14   S1   C12   88.61  3.000
 X46  O6    C2   C3   116.10  3.000
 X46  O6    C2   C1   124.31  3.000
 X46  C3    C2   C1   119.58  3.000
 X46  HN2A  N2   HN2  119.85  3.000
 X46  HN2A  N2   C13  120.04  3.000
 X46  HN2   N2   C13  120.09  3.000
 X46  H3    C3   C10  120.38  3.000
 X46  H3    C3   C2   119.21  3.000
 X46  C10   C3   C2   120.40  3.000
 X46  HN3   N3   C15  114.37  3.000
 X46  HN3   N3   C14  115.92  3.000
 X46  C15   N3   C14  129.71  3.000
 X46  H4    C4   C10  120.84  3.000
 X46  H4    C4   C5   119.89  3.000
 X46  C10   C4   C5   119.23  3.000
 X46  H5    C5   C4   119.79  3.000
 X46  H5    C5   C1   119.04  3.000
 X46  C4    C5   C1   121.17  3.000
 X46  C7    O6   C2   118.60  3.000
 X46  H7B   C7   H7A  108.71  3.000
 X46  H7B   C7   H7   108.80  3.000
 X46  H7A   C7   H7   108.83  3.000
 X46  H7B   C7   O6   106.49  3.000
 X46  H7A   C7   O6   111.96  3.000
 X46  H7    C7   O6   111.94  3.000
 X46  C11   C10  C4   121.22  3.000
 X46  C11   C10  C3   118.64  3.000
 X46  C4    C10  C3   120.09  3.000
 X46  C12   C11  C10  118.33  3.000
 X46  C12   C11  O3   122.34  3.000
 X46  C10   C11  O3   119.32  3.000
 X46  C13   C12  C11  126.10  3.000
 X46  C13   C12  S1   108.30  3.000
 X46  C11   C12  S1   125.43  3.000
 X46  C12   C13  N2   125.32  3.000
 X46  C12   C13  N1   116.02  3.000
 X46  N2    C13  N1   118.66  3.000
 X46  N3    C14  S1   118.71  3.000
 X46  N3    C14  N1   125.39  3.000
 X46  S1    C14  N1   115.90  3.000
 X46  C20   C15  C16  119.31  3.000
 X46  C20   C15  N3   124.46  3.000
 X46  C16   C15  N3   116.23  3.000
 X46  H16   C16  C17  119.69  3.000
 X46  H16   C16  C15  119.80  3.000
 X46  C17   C16  C15  120.51  3.000
 X46  H17   C17  C18  120.34  3.000
 X46  H17   C17  C16  119.25  3.000
 X46  C18   C17  C16  120.41  3.000
 X46  H18   C18  C19  120.52  3.000
 X46  H18   C18  C17  120.50  3.000
 X46  C19   C18  C17  118.98  3.000
 X46  H19   C19  C20  118.64  3.000
 X46  H19   C19  C18  119.99  3.000
 X46  C20   C19  C18  121.37  3.000
 X46  H20   C20  C19  119.88  3.000
 X46  H20   C20  C15  120.70  3.000
 X46  C19   C20  C15  119.43  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
 X46  CONST_01  C10   C3   C2   C1      0.00   0.0  0
 X46  CONST_02  C10   C4   C5   C1      0.00   0.0  0
 X46  CONST_03  S1    C12  C13  N1      0.00   0.0  0
 X46  CONST_04  C12   S1   C14  N1      0.00   0.0  0
 X46  CONST_05  C13   N1   C14  S1      0.00   0.0  0
 X46  CONST_06  C4    C5   C1   C2      0.00   0.0  0
 X46  CONST_07  C4    C10  C3   C2      0.00   0.0  0
 X46  CONST_08  C5    C1   C2   C3      0.00   0.0  0
 X46  CONST_09  C5    C4   C10  C3      0.00   0.0  0
 X46  CONST_10  C14   N1   C13  C12     0.00   0.0  0
 X46  CONST_11  C14   S1   C12  C13     0.00   0.0  0
 X46  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 X46  CONST_13  C18   C19  C20  C15     0.00   0.0  0
 X46  CONST_14  C19   C20  C15  C16     0.00   0.0  0
 X46  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 X46  CONST_16  C20   C15  C16  C17     0.00   0.0  0
 X46  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 X46  CONST_18  C11   C12  C13  N1    180.00   0.0  0
 X46  CONST_19  N2    C13  C12  S1    180.00   0.0  0
 X46  CONST_20  C11   C10  C3   C2    180.00   0.0  0
 X46  CONST_21  C14   N1   C13  N2    180.00   0.0  0
 X46  CONST_22  C13   N1   C14  N3    180.00   0.0  0
 X46  CONST_23  C12   S1   C14  N3    180.00   0.0  0
 X46  CONST_24  C17   C16  C15  N3    180.00   0.0  0
 X46  CONST_25  C19   C20  C15  N3    180.00   0.0  0
 X46  CONST_26  O6    C2   C1   C5    180.00   0.0  0
 X46  CONST_27  C11   C10  C4   C5    180.00   0.0  0
 X46  CONST_28  C10   C3   C2   O6    180.00   0.0  0
 X46  CONST_29  C14   S1   C12  C11   180.00   0.0  0
 X46  CONST_30  H3    C3   C2   C1    180.00   0.0  0
 X46  CONST_31  H4    C4   C5   C1    180.00   0.0  0
 X46  CONST_32  H5    C5   C1   C2    180.00   0.0  0
 X46  CONST_33  H1    C1   C2   C3    180.00   0.0  0
 X46  CONST_34  H17   C17  C16  C15   180.00   0.0  0
 X46  CONST_35  H19   C19  C20  C15   180.00   0.0  0
 X46  CONST_36  H20   C20  C15  C16   180.00   0.0  0
 X46  CONST_37  H18   C18  C17  C16   180.00   0.0  0
 X46  CONST_38  H16   C16  C17  C18   180.00   0.0  0
 X46  CONST_39  HN2   N2   C13  N1      0.00   0.0  0
 X46  CONST_40  HN2A  N2   C13  N1    180.00   0.0  0
 X46  Var_01    C15   N3   C14  N1      0.72  30.0  1
 X46  Var_02    C10   C11  C12  S1      5.73  30.0  2
 X46  Var_03    C12   C11  C10  C3   -130.96  30.0  2
 X46  Var_04    C16   C15  N3   C14  -176.57  30.0  2
 X46  Var_05    H7    C7   O6   C2    -59.94  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
 X46  plan-1  N1    0.020
 X46  plan-1  S1    0.020
 X46  plan-1  N2    0.020
 X46  plan-1  N3    0.020
 X46  plan-1  C11   0.020
 X46  plan-1  C12   0.020
 X46  plan-1  C13   0.020
 X46  plan-1  C14   0.020
 X46  plan-2  C1    0.020
 X46  plan-2  C2    0.020
 X46  plan-2  C3    0.020
 X46  plan-2  C4    0.020
 X46  plan-2  C5    0.020
 X46  plan-2  O6    0.020
 X46  plan-2  C10   0.020
 X46  plan-2  C11   0.020
 X46  plan-2  H1    0.020
 X46  plan-2  H3    0.020
 X46  plan-2  H4    0.020
 X46  plan-2  H5    0.020
 X46  plan-3  N3    0.020
 X46  plan-3  C15   0.020
 X46  plan-3  C16   0.020
 X46  plan-3  C17   0.020
 X46  plan-3  C18   0.020
 X46  plan-3  C19   0.020
 X46  plan-3  C20   0.020
 X46  plan-3  H16   0.020
 X46  plan-3  H17   0.020
 X46  plan-3  H18   0.020
 X46  plan-3  H19   0.020
 X46  plan-3  H20   0.020
 X46  plan-4  N2    0.020
 X46  plan-4  C13   0.020
 X46  plan-4  HN2   0.020
 X46  plan-4  HN2A  0.020
 X46  plan-5  O3    0.020
 X46  plan-5  C10   0.020
 X46  plan-5  C11   0.020
 X46  plan-5  C12   0.020

