# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 14:18:02 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2cccc(F)c2)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
 06Z  06Z  {4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone  ligand  34  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_06Z
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
 06Z  F     F  F     0  -0.314   6.3265   2.0366   0.6066
 06Z  N1    N  N     0  -0.481   0.7448  -1.3910  -0.1080
 06Z  C2    C  CR5   0   0.616  -0.5214  -1.8646  -0.2266
 06Z  N3    N  NH2   0  -0.824  -0.7000  -3.1709  -0.3965
 06Z  C4    C  CR5   0  -0.478  -1.5430  -0.9061  -0.1595
 06Z  C5    C  C     0   0.366  -2.9388  -1.1715  -0.1895
 06Z  C6    C  CR6   0  -0.032  -3.8919  -0.0231  -0.1306
 06Z  C7    C  CR16  0  -0.283  -4.9733  -0.0909   0.7463
 06Z  C8    C  CR16  0  -0.244  -5.8901   0.9471   0.8067
 06Z  C9    C  CR16  0  -0.254  -5.7523   2.0490  -0.0295
 06Z  C10   C  CR16  0  -0.240  -4.6933   2.1096  -0.9243
 06Z  C11   C  CR16  0  -0.289  -3.7617   1.0807  -0.9708
 06Z  O12   O  O     0  -0.470  -3.3869  -2.3216  -0.2387
 06Z  S13   S  S2    0   0.174  -0.8069   0.6684   0.0980
 06Z  C14   C  CR5   0   0.360   0.7503  -0.1012   0.0676
 06Z  C16   C  CR6   0   0.383   3.1944   0.2871   0.2226
 06Z  C17   C  CR16  0  -0.509   4.1140   1.3228   0.4111
 06Z  C18   C  CR6   0   0.538   5.4594   1.0289   0.4253
 06Z  C19   C  CR16  0  -0.423   5.9468  -0.2535   0.2609
 06Z  C20   C  CR16  0  -0.231   5.0195  -1.2672   0.0763
 06Z  C21   C  CR16  0  -0.318   3.6539  -1.0195   0.0541
 06Z  HN3   H  HNH2  0   0.405   0.0926  -3.7880  -0.4254
 06Z  HN3A  H  HNH2  0   0.415  -1.6311  -3.5476  -0.4514
 06Z  H7    H  HCR6  0   0.260  -5.0893  -0.9507   1.3939
 06Z  H8    H  HCR6  0   0.262  -6.7165   0.8952   1.5033
 06Z  H9    H  HCR6  0   0.263  -6.4728   2.8552   0.0134
 06Z  H10   H  HCR6  0   0.263  -4.5920   2.9556  -1.5912
 06Z  H11   H  HCR6  0   0.270  -2.9535   1.1296  -1.6901
 06Z  HN15  H  HNH1  0   0.432   1.6881   1.6482   0.3421
 06Z  H17   H  HCR6  0   0.296   3.7830   2.3458   0.5451
 06Z  H19   H  HCR6  0   0.280   7.0099  -0.4512   0.2761
 06Z  H20   H  HCR6  0   0.272   5.3663  -2.2834  -0.0564
 06Z  H21   H  HCR6  0   0.297   2.9618  -1.8318  -0.0905
 06Z  N15   N  NH1   0  -0.763   1.8494   0.6597   0.2175

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
 06Z  F    C18   single    1.342  0.020  1.342
 06Z  N1   C2    aromatic  1.357  0.020  1.357
 06Z  N1   C14   aromatic  1.302  0.020  1.302
 06Z  C2   N3    single    1.329  0.020  1.329
 06Z  C2   C4    aromatic  1.402  0.020  1.402
 06Z  C4   C5    single    1.421  0.020  1.421
 06Z  C4   S13   aromatic  1.757  0.020  1.757
 06Z  C5   C6    single    1.494  0.020  1.494
 06Z  C5   O12   double    1.235  0.020  1.235
 06Z  C6   C7    aromatic  1.394  0.020  1.394
 06Z  C6   C11   aromatic  1.393  0.020  1.393
 06Z  C7   C8    aromatic  1.386  0.020  1.386
 06Z  C8   C9    aromatic  1.390  0.020  1.390
 06Z  C9   C10   aromatic  1.388  0.020  1.388
 06Z  C10  C11   aromatic  1.389  0.020  1.389
 06Z  S13  C14   aromatic  1.737  0.020  1.737
 06Z  C14  N15   single    1.345  0.020  1.345
 06Z  N15  C16   single    1.396  0.020  1.396
 06Z  C16  C17   aromatic  1.398  0.020  1.398
 06Z  C16  C21   aromatic  1.395  0.020  1.395
 06Z  C17  C18   aromatic  1.377  0.020  1.377
 06Z  C18  C19   aromatic  1.382  0.020  1.382
 06Z  C19  C20   aromatic  1.386  0.020  1.386
 06Z  C20  C21   aromatic  1.388  0.020  1.388
 06Z  N3   HN3   single    0.860  0.020  1.020
 06Z  N3   HN3A  single    0.860  0.020  1.020
 06Z  C7   H7    single    0.930  0.020  1.080
 06Z  C8   H8    single    0.930  0.020  1.080
 06Z  C9   H9    single    0.930  0.020  1.080
 06Z  C10  H10   single    0.930  0.020  1.080
 06Z  C11  H11   single    0.930  0.020  1.080
 06Z  N15  HN15  single    0.860  0.020  1.020
 06Z  C17  H17   single    0.930  0.020  1.080
 06Z  C19  H19   single    0.930  0.020  1.080
 06Z  C20  H20   single    0.930  0.020  1.080
 06Z  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
 06Z  C14   N1   C2   111.20  3.000
 06Z  C4    C2   N3   125.44  3.000
 06Z  C4    C2   N1   115.91  3.000
 06Z  N3    C2   N1   118.65  3.000
 06Z  HN3A  N3   HN3  119.91  3.000
 06Z  HN3A  N3   C2   119.96  3.000
 06Z  HN3   N3   C2   120.07  3.000
 06Z  S13   C4   C5   125.58  3.000
 06Z  S13   C4   C2   108.32  3.000
 06Z  C5    C4   C2   125.93  3.000
 06Z  O12   C5   C6   119.07  3.000
 06Z  O12   C5   C4   122.07  3.000
 06Z  C6    C5   C4   118.84  3.000
 06Z  C11   C6   C7   119.37  3.000
 06Z  C11   C6   C5   121.71  3.000
 06Z  C7    C6   C5   118.85  3.000
 06Z  H7    C7   C8   119.86  3.000
 06Z  H7    C7   C6   119.87  3.000
 06Z  C8    C7   C6   120.27  3.000
 06Z  H8    C8   C9   120.06  3.000
 06Z  H8    C8   C7   119.81  3.000
 06Z  C9    C8   C7   120.12  3.000
 06Z  H9    C9   C10  120.07  3.000
 06Z  H9    C9   C8   120.05  3.000
 06Z  C10   C9   C8   119.87  3.000
 06Z  H10   C10  C11  119.72  3.000
 06Z  H10   C10  C9   120.20  3.000
 06Z  C11   C10  C9   120.07  3.000
 06Z  H11   C11  C10  119.30  3.000
 06Z  H11   C11  C6   120.40  3.000
 06Z  C10   C11  C6   120.27  3.000
 06Z  C14   S13  C4    88.62  3.000
 06Z  N15   C14  S13  118.68  3.000
 06Z  N15   C14  N1   125.38  3.000
 06Z  S13   C14  N1   115.94  3.000
 06Z  C21   C16  C17  119.57  3.000
 06Z  C21   C16  N15  124.53  3.000
 06Z  C17   C16  N15  115.89  3.000
 06Z  H17   C17  C18  119.91  3.000
 06Z  H17   C17  C16  121.01  3.000
 06Z  C18   C17  C16  119.07  3.000
 06Z  C19   C18  C17  122.79  3.000
 06Z  C19   C18  F    119.02  3.000
 06Z  C17   C18  F    118.20  3.000
 06Z  H19   C19  C20  121.72  3.000
 06Z  H19   C19  C18  120.99  3.000
 06Z  C20   C19  C18  117.29  3.000
 06Z  H20   C20  C21  118.75  3.000
 06Z  H20   C20  C19  119.26  3.000
 06Z  C21   C20  C19  121.99  3.000
 06Z  H21   C21  C20  119.99  3.000
 06Z  H21   C21  C16  120.73  3.000
 06Z  C20   C21  C16  119.28  3.000
 06Z  HN15  N15  C16  114.52  3.000
 06Z  HN15  N15  C14  115.92  3.000
 06Z  C16   N15  C14  129.56  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
 06Z  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 06Z  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 06Z  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 06Z  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 06Z  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 06Z  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 06Z  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 06Z  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 06Z  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 06Z  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 06Z  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 06Z  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 06Z  CONST_13  C19   C20  C21  C16     0.00   0.0  0
 06Z  CONST_14  C20   C21  C16  C17     0.00   0.0  0
 06Z  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 06Z  CONST_16  C21   C16  C17  C18     0.00   0.0  0
 06Z  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 06Z  CONST_18  C16   C17  C18  F     180.00   0.0  0
 06Z  CONST_19  C20   C19  C18  F     180.00   0.0  0
 06Z  CONST_20  C5    C4   C2   N1    180.00   0.0  0
 06Z  CONST_21  N15   C14  N1   C2    180.00   0.0  0
 06Z  CONST_22  C14   N1   C2   N3    180.00   0.0  0
 06Z  CONST_23  S13   C4   C2   N3    180.00   0.0  0
 06Z  CONST_24  N15   C14  S13  C4    180.00   0.0  0
 06Z  CONST_25  C14   S13  C4   C5    180.00   0.0  0
 06Z  CONST_26  C8    C7   C6   C5    180.00   0.0  0
 06Z  CONST_27  C10   C11  C6   C5    180.00   0.0  0
 06Z  CONST_28  C18   C17  C16  N15   180.00   0.0  0
 06Z  CONST_29  C20   C21  C16  N15   180.00   0.0  0
 06Z  CONST_30  H8    C8   C7   C6    180.00   0.0  0
 06Z  CONST_31  H10   C10  C11  C6    180.00   0.0  0
 06Z  CONST_32  H11   C11  C6   C7    180.00   0.0  0
 06Z  CONST_33  H9    C9   C8   C7    180.00   0.0  0
 06Z  CONST_34  H7    C7   C8   C9    180.00   0.0  0
 06Z  CONST_35  H20   C20  C21  C16   180.00   0.0  0
 06Z  CONST_36  H21   C21  C16  C17   180.00   0.0  0
 06Z  CONST_37  H19   C19  C18  C17   180.00   0.0  0
 06Z  CONST_38  H17   C17  C18  C19   180.00   0.0  0
 06Z  CONST_39  HN3   N3   C2   N1      0.00   0.0  0
 06Z  CONST_40  HN3A  N3   C2   N1    180.00   0.0  0
 06Z  Var_01    C16   N15  C14  N1      0.05  30.0  2
 06Z  Var_02    C6    C5   C4   C2   -178.98  30.0  2
 06Z  Var_03    C7    C6   C5   C4   -133.18  30.0  2
 06Z  Var_04    C17   C16  N15  C14  -179.62  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
 06Z  plan-1  N1    0.020
 06Z  plan-1  C2    0.020
 06Z  plan-1  N3    0.020
 06Z  plan-1  C4    0.020
 06Z  plan-1  C5    0.020
 06Z  plan-1  S13   0.020
 06Z  plan-1  C14   0.020
 06Z  plan-1  N15   0.020
 06Z  plan-2  C5    0.020
 06Z  plan-2  C6    0.020
 06Z  plan-2  C7    0.020
 06Z  plan-2  C8    0.020
 06Z  plan-2  C9    0.020
 06Z  plan-2  C10   0.020
 06Z  plan-2  C11   0.020
 06Z  plan-2  H7    0.020
 06Z  plan-2  H8    0.020
 06Z  plan-2  H9    0.020
 06Z  plan-2  H10   0.020
 06Z  plan-2  H11   0.020
 06Z  plan-3  F     0.020
 06Z  plan-3  C16   0.020
 06Z  plan-3  C17   0.020
 06Z  plan-3  C18   0.020
 06Z  plan-3  C19   0.020
 06Z  plan-3  C20   0.020
 06Z  plan-3  C21   0.020
 06Z  plan-3  H17   0.020
 06Z  plan-3  H19   0.020
 06Z  plan-3  H20   0.020
 06Z  plan-3  H21   0.020
 06Z  plan-3  N15   0.020
 06Z  plan-4  C2    0.020
 06Z  plan-4  N3    0.020
 06Z  plan-4  HN3   0.020
 06Z  plan-4  HN3A  0.020
 06Z  plan-5  C4    0.020
 06Z  plan-5  C5    0.020
 06Z  plan-5  C6    0.020
 06Z  plan-5  O12   0.020

