# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:12:12 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccccc2)sc1C(=O)c3cccnc3
#
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
 X3A  X3A  '[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone'  ligand  33  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 PERFECT
;

data_comp_X3A
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
 X3A  N1    N  N     0  -0.481   1.2434  -1.2343   0.1929
 X3A  C2    C  CR5   0   0.617  -0.0010  -1.7626   0.2938
 X3A  N3    N  NH2   0  -0.823  -0.1262  -3.0635   0.5352
 X3A  C4    C  CR5   0  -0.475  -1.0656  -0.8626   0.1288
 X3A  C5    C  C     0   0.365  -2.4458  -1.1866   0.1619
 X3A  C6    C  CR6   0  -0.130  -3.4407  -0.0794   0.0434
 X3A  C7    C  CR16  0  -0.072  -4.5116  -0.2135  -0.8382
 X3A  N8    N  N     0  -0.400  -5.4568   0.7019  -0.9883
 X3A  C9    C  CR16  0  -0.060  -5.3893   1.7959  -0.2359
 X3A  C10   C  CR16  0  -0.315  -4.3822   2.0208   0.6893
 X3A  C11   C  CR16  0  -0.181  -3.3868   1.0667   0.8283
 X3A  O12   O  O     0  -0.467  -2.8554  -2.3466   0.2709
 X3A  S13   S  S2    0   0.169  -0.3975   0.7282  -0.2058
 X3A  C14   C  CR5   0   0.362   1.1947   0.0422  -0.0652
 X3A  N15   N  NH1   0  -0.758   2.2569   0.8462  -0.2239
 X3A  C16   C  CR6   0   0.360   3.6229   0.5524  -0.1445
 X3A  C17   C  CR16  0  -0.347   4.4970   1.6176  -0.3792
 X3A  C18   C  CR16  0  -0.245   5.8660   1.4282  -0.3193
 X3A  C19   C  CR16  0  -0.270   6.3904   0.1754  -0.0251
 X3A  C20   C  CR16  0  -0.244   5.5210  -0.8794   0.2072
 X3A  C21   C  CR16  0  -0.307   4.1438  -0.7071   0.1510
 X3A  HN3   H  HNH2  0   0.406   0.6911  -3.6260   0.6959
 X3A  HN3A  H  HNH2  0   0.416  -1.0405  -3.4730   0.6257
 X3A  H7    H  HCR6  0   0.269  -4.5925  -1.0996  -1.4587
 X3A  H9    H  HCR6  0   0.271  -6.1780   2.5270  -0.3724
 X3A  H10   H  HCR6  0   0.279  -4.3823   2.9197   1.2896
 X3A  H11   H  HCR6  0   0.285  -2.5990   1.2067   1.5584
 X3A  HN15  H  HNH1  0   0.429   2.0512   1.8129  -0.4290
 X3A  H17   H  HCR6  0   0.274   4.1002   2.5988  -0.6125
 X3A  H18   H  HCR6  0   0.262   6.5245   2.2665  -0.5053
 X3A  H19   H  HCR6  0   0.257   7.4608   0.0261   0.0213
 X3A  H20   H  HCR6  0   0.260   5.9121  -1.8616   0.4393
 X3A  H21   H  HCR6  0   0.292   3.4893  -1.5436   0.3338

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
 X3A  N1   C2    aromatic  1.356  0.020  1.356
 X3A  N1   C14   aromatic  1.303  0.020  1.303
 X3A  C2   N3    single    1.329  0.020  1.329
 X3A  C2   C4    aromatic  1.404  0.020  1.404
 X3A  C4   C5    single    1.418  0.020  1.418
 X3A  C4   S13   aromatic  1.757  0.020  1.757
 X3A  C5   C6    single    1.493  0.020  1.493
 X3A  C5   O12   double    1.235  0.020  1.235
 X3A  C6   C7    aromatic  1.394  0.020  1.394
 X3A  C6   C11   aromatic  1.390  0.020  1.390
 X3A  C7   N8    aromatic  1.324  0.020  1.324
 X3A  N8   C9    aromatic  1.329  0.020  1.329
 X3A  C9   C10   aromatic  1.386  0.020  1.386
 X3A  C10  C11   aromatic  1.386  0.020  1.386
 X3A  S13  C14   aromatic  1.739  0.020  1.739
 X3A  C14  N15   single    1.342  0.020  1.342
 X3A  N15  C16   single    1.399  0.020  1.399
 X3A  C16  C17   aromatic  1.398  0.020  1.398
 X3A  C16  C21   aromatic  1.395  0.020  1.395
 X3A  C17  C18   aromatic  1.383  0.020  1.383
 X3A  C18  C19   aromatic  1.390  0.020  1.390
 X3A  C19  C20   aromatic  1.387  0.020  1.387
 X3A  C20  C21   aromatic  1.389  0.020  1.389
 X3A  N3   HN3   single    0.860  0.020  1.020
 X3A  N3   HN3A  single    0.860  0.020  1.020
 X3A  C7   H7    single    0.930  0.020  1.080
 X3A  C9   H9    single    0.930  0.020  1.080
 X3A  C10  H10   single    0.930  0.020  1.080
 X3A  C11  H11   single    0.930  0.020  1.080
 X3A  N15  HN15  single    0.860  0.020  1.020
 X3A  C17  H17   single    0.930  0.020  1.080
 X3A  C18  H18   single    0.930  0.020  1.080
 X3A  C19  H19   single    0.930  0.020  1.080
 X3A  C20  H20   single    0.930  0.020  1.080
 X3A  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
 X3A  C14   N1   C2   111.23  3.000
 X3A  C4    C2   N3   125.28  3.000
 X3A  C4    C2   N1   115.95  3.000
 X3A  N3    C2   N1   118.78  3.000
 X3A  HN3A  N3   HN3  119.79  3.000
 X3A  HN3A  N3   C2   120.03  3.000
 X3A  HN3   N3   C2   120.02  3.000
 X3A  S13   C4   C5   125.54  3.000
 X3A  S13   C4   C2   108.33  3.000
 X3A  C5    C4   C2   126.08  3.000
 X3A  O12   C5   C6   118.84  3.000
 X3A  O12   C5   C4   122.65  3.000
 X3A  C6    C5   C4   118.50  3.000
 X3A  C11   C6   C7   117.80  3.000
 X3A  C11   C6   C5   122.72  3.000
 X3A  C7    C6   C5   119.40  3.000
 X3A  H7    C7   N8   116.52  3.000
 X3A  H7    C7   C6   119.85  3.000
 X3A  N8    C7   C6   123.62  3.000
 X3A  C9    N8   C7   117.93  3.000
 X3A  H9    C9   C10  120.22  3.000
 X3A  H9    C9   N8   116.53  3.000
 X3A  C10   C9   N8   123.25  3.000
 X3A  H10   C10  C11  121.13  3.000
 X3A  H10   C10  C9   120.37  3.000
 X3A  C11   C10  C9   118.50  3.000
 X3A  H11   C11  C10  120.07  3.000
 X3A  H11   C11  C6   121.02  3.000
 X3A  C10   C11  C6   118.89  3.000
 X3A  C14   S13  C4    88.60  3.000
 X3A  N15   C14  S13  118.61  3.000
 X3A  N15   C14  N1   125.51  3.000
 X3A  S13   C14  N1   115.88  3.000
 X3A  HN15  N15  C16  114.30  3.000
 X3A  HN15  N15  C14  115.89  3.000
 X3A  C16   N15  C14  129.81  3.000
 X3A  C21   C16  C17  119.35  3.000
 X3A  C21   C16  N15  124.49  3.000
 X3A  C17   C16  N15  116.16  3.000
 X3A  H17   C17  C18  119.71  3.000
 X3A  H17   C17  C16  119.81  3.000
 X3A  C18   C17  C16  120.49  3.000
 X3A  H18   C18  C19  120.34  3.000
 X3A  H18   C18  C17  119.26  3.000
 X3A  C19   C18  C17  120.40  3.000
 X3A  H19   C19  C20  120.55  3.000
 X3A  H19   C19  C18  120.46  3.000
 X3A  C20   C19  C18  118.99  3.000
 X3A  H20   C20  C21  118.65  3.000
 X3A  H20   C20  C19  119.98  3.000
 X3A  C21   C20  C19  121.37  3.000
 X3A  H21   C21  C20  119.93  3.000
 X3A  H21   C21  C16  120.66  3.000
 X3A  C20   C21  C16  119.40  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
 X3A  CONST_01  S13   C4   C2   N1     0.00   0.0  0
 X3A  CONST_02  C4    S13  C14  N1     0.00   0.0  0
 X3A  CONST_03  S13   C14  N1   C2     0.00   0.0  0
 X3A  CONST_04  C14   S13  C4   C2     0.00   0.0  0
 X3A  CONST_05  C14   N1   C2   C4     0.00   0.0  0
 X3A  CONST_06  C9    N8   C7   C6     0.00   0.0  0
 X3A  CONST_07  C9    C10  C11  C6     0.00   0.0  0
 X3A  CONST_08  C10   C11  C6   C7     0.00   0.0  0
 X3A  CONST_09  C10   C9   N8   C7     0.00   0.0  0
 X3A  CONST_10  C11   C6   C7   N8     0.00   0.0  0
 X3A  CONST_11  C11   C10  C9   N8     0.00   0.0  0
 X3A  CONST_12  C19   C18  C17  C16    0.00   0.0  0
 X3A  CONST_13  C19   C20  C21  C16    0.00   0.0  0
 X3A  CONST_14  C20   C21  C16  C17    0.00   0.0  0
 X3A  CONST_15  C20   C19  C18  C17    0.00   0.0  0
 X3A  CONST_16  C21   C16  C17  C18    0.00   0.0  0
 X3A  CONST_17  C21   C20  C19  C18    0.00   0.0  0
 X3A  CONST_18  C5    C4   C2   N1   180.00   0.0  0
 X3A  CONST_19  N15   C14  N1   C2   180.00   0.0  0
 X3A  CONST_20  C14   N1   C2   N3   180.00   0.0  0
 X3A  CONST_21  S13   C4   C2   N3   180.00   0.0  0
 X3A  CONST_22  N15   C14  S13  C4   180.00   0.0  0
 X3A  CONST_23  C14   S13  C4   C5   180.00   0.0  0
 X3A  CONST_24  N8    C7   C6   C5   180.00   0.0  0
 X3A  CONST_25  C10   C11  C6   C5   180.00   0.0  0
 X3A  CONST_26  C18   C17  C16  N15  180.00   0.0  0
 X3A  CONST_27  C20   C21  C16  N15  180.00   0.0  0
 X3A  CONST_28  H10   C10  C11  C6   180.00   0.0  0
 X3A  CONST_29  H11   C11  C6   C7   180.00   0.0  0
 X3A  CONST_30  H9    C9   N8   C7   180.00   0.0  0
 X3A  CONST_31  H7    C7   N8   C9   180.00   0.0  0
 X3A  CONST_32  H18   C18  C17  C16  180.00   0.0  0
 X3A  CONST_33  H20   C20  C21  C16  180.00   0.0  0
 X3A  CONST_34  H21   C21  C16  C17  180.00   0.0  0
 X3A  CONST_35  H19   C19  C18  C17  180.00   0.0  0
 X3A  CONST_36  H17   C17  C18  C19  180.00   0.0  0
 X3A  CONST_37  HN3   N3   C2   N1     0.00   0.0  0
 X3A  CONST_38  HN3A  N3   C2   N1   180.00   0.0  0
 X3A  Var_01    C16   N15  C14  N1    -0.78  30.0  2
 X3A  Var_02    C6    C5   C4   C2   176.56  30.0  2
 X3A  Var_03    C7    C6   C5   C4   132.87  30.0  2
 X3A  Var_04    C17   C16  N15  C14  179.20  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
 X3A  plan-1  N1    0.020
 X3A  plan-1  C2    0.020
 X3A  plan-1  N3    0.020
 X3A  plan-1  C4    0.020
 X3A  plan-1  C5    0.020
 X3A  plan-1  S13   0.020
 X3A  plan-1  C14   0.020
 X3A  plan-1  N15   0.020
 X3A  plan-2  C5    0.020
 X3A  plan-2  C6    0.020
 X3A  plan-2  C7    0.020
 X3A  plan-2  N8    0.020
 X3A  plan-2  C9    0.020
 X3A  plan-2  C10   0.020
 X3A  plan-2  C11   0.020
 X3A  plan-2  H7    0.020
 X3A  plan-2  H9    0.020
 X3A  plan-2  H10   0.020
 X3A  plan-2  H11   0.020
 X3A  plan-3  N15   0.020
 X3A  plan-3  C16   0.020
 X3A  plan-3  C17   0.020
 X3A  plan-3  C18   0.020
 X3A  plan-3  C19   0.020
 X3A  plan-3  C20   0.020
 X3A  plan-3  C21   0.020
 X3A  plan-3  H17   0.020
 X3A  plan-3  H18   0.020
 X3A  plan-3  H19   0.020
 X3A  plan-3  H20   0.020
 X3A  plan-3  H21   0.020
 X3A  plan-4  C2    0.020
 X3A  plan-4  N3    0.020
 X3A  plan-4  HN3   0.020
 X3A  plan-4  HN3A  0.020
 X3A  plan-5  C4    0.020
 X3A  plan-5  C5    0.020
 X3A  plan-5  C6    0.020
 X3A  plan-5  O12   0.020

