# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 16:54:57 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)C(O)=O)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
 07Z  07Z  '4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzoic acid'  ligand  35  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_07Z
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
 07Z  C1    C  CR6    0   0.349  -2.5404  -0.6807   0.1380
 07Z  N2    N  NH1    0  -0.757  -1.1701  -0.9562   0.2049
 07Z  C3    C  CR5    0   0.360  -0.1229  -0.1242   0.1069
 07Z  N4    N  N      0  -0.480  -0.1961   1.1682  -0.0451
 07Z  C5    C  CR5    0   0.616   1.0372   1.7263  -0.1059
 07Z  C6    C  CR5    0  -0.475   2.1196   0.8362  -0.0227
 07Z  S7    S  S2     0   0.168   1.4833  -0.7894   0.1811
 07Z  N8    N  NH2    0  -0.823   1.1370   3.0460  -0.2324
 07Z  C9    C  C      0   0.364   3.4927   1.1880  -0.0480
 07Z  C10   C  CR6    0  -0.130   4.5110   0.0959  -0.0439
 07Z  C11   C  CR16   0  -0.180   4.4654  -0.9770  -0.9266
 07Z  C12   C  CR16   0  -0.315   5.4855  -1.9147  -0.8945
 07Z  C13   C  CR16   0  -0.060   6.5081  -1.7480   0.0259
 07Z  N14   N  N      0  -0.400   6.5664  -0.7249   0.8729
 07Z  C15   C  CR16   0  -0.071   5.5973   0.1766   0.8252
 07Z  O16   O  O      0  -0.467   3.8799   2.3610  -0.0627
 07Z  C17   C  CR16   0  -0.296  -3.0842   0.5798  -0.1066
 07Z  C18   C  CR16   0  -0.281  -4.4626   0.7278  -0.1644
 07Z  C19   C  CR6    0  -0.109  -5.3318  -0.3422   0.0157
 07Z  C20   C  CR16   0  -0.280  -4.7710  -1.5940   0.2620
 07Z  C21   C  CR16   0  -0.339  -3.4010  -1.7662   0.3228
 07Z  C22   C  C      0   0.394  -6.8389  -0.1542  -0.0544
 07Z  O23   O  O      0  -0.595  -7.2482   1.0016  -0.2783
 07Z  O24   O  OC    -1  -0.595  -7.5365  -1.1729   0.1168
 07Z  HN2   H  HNH1   0   0.428  -0.9487  -1.9307   0.3473
 07Z  HN8   H  HNH2   0   0.406   0.3098   3.6005  -0.3695
 07Z  HN8A  H  HNH2   0   0.415   2.0434   3.4757  -0.3083
 07Z  H11   H  HCR6   0   0.285   3.6651  -1.0712  -1.6502
 07Z  H12   H  HCR6   0   0.279   5.4922  -2.7561  -1.5730
 07Z  H13   H  HCR6   0   0.271   7.3174  -2.4671   0.0787
 07Z  H15   H  HCR6   0   0.269   5.6717   1.0048   1.5216
 07Z  H17   H  HCR6   0   0.286  -2.4447   1.4358  -0.2500
 07Z  H18   H  HCR6   0   0.246  -4.8696   1.7114  -0.3585
 07Z  H20   H  HCR6   0   0.248  -5.4164  -2.4497   0.4089
 07Z  H21   H  HCR6   0   0.267  -2.9910  -2.7510   0.5172

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
 07Z  N2   C1    single    1.399  0.020  1.399
 07Z  C1   C17   aromatic  1.394  0.020  1.394
 07Z  C1   C21   aromatic  1.398  0.020  1.398
 07Z  C3   N2    single    1.341  0.020  1.341
 07Z  N2   HN2   single    0.860  0.020  1.020
 07Z  N4   C3    aromatic  1.303  0.020  1.303
 07Z  C3   S7    aromatic  1.740  0.020  1.740
 07Z  C5   N4    aromatic  1.355  0.020  1.355
 07Z  N8   C5    single    1.329  0.020  1.329
 07Z  C5   C6    aromatic  1.404  0.020  1.404
 07Z  C9   C6    single    1.418  0.020  1.418
 07Z  C6   S7    aromatic  1.758  0.020  1.758
 07Z  N8   HN8   single    0.860  0.020  1.020
 07Z  N8   HN8A  single    0.860  0.020  1.020
 07Z  O16  C9    double    1.235  0.020  1.235
 07Z  C9   C10   single    1.493  0.020  1.493
 07Z  C10  C15   aromatic  1.393  0.020  1.393
 07Z  C10  C11   aromatic  1.390  0.020  1.390
 07Z  C11  C12   aromatic  1.386  0.020  1.386
 07Z  C11  H11   single    0.930  0.020  1.080
 07Z  C12  C13   aromatic  1.386  0.020  1.386
 07Z  C12  H12   single    0.930  0.020  1.080
 07Z  N14  C13   aromatic  1.330  0.020  1.330
 07Z  C13  H13   single    0.930  0.020  1.080
 07Z  C15  N14   aromatic  1.324  0.020  1.324
 07Z  C15  H15   single    0.930  0.020  1.080
 07Z  C17  C18   aromatic  1.388  0.020  1.388
 07Z  C17  H17   single    0.930  0.020  1.080
 07Z  C18  C19   aromatic  1.390  0.020  1.390
 07Z  C18  H18   single    0.930  0.020  1.080
 07Z  C20  C19   aromatic  1.394  0.020  1.394
 07Z  C19  C22   single    1.520  0.020  1.520
 07Z  C21  C20   aromatic  1.382  0.020  1.382
 07Z  C20  H20   single    0.930  0.020  1.080
 07Z  C21  H21   single    0.930  0.020  1.080
 07Z  C22  O23   deloc     1.246  0.020  1.246
 07Z  C22  O24   deloc     1.247  0.020  1.247

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
 07Z  C21   C1   C17  119.03  3.000
 07Z  C21   C1   N2   116.34  3.000
 07Z  C17   C1   N2   124.63  3.000
 07Z  HN2   N2   C3   115.97  3.000
 07Z  HN2   N2   C1   114.31  3.000
 07Z  C3    N2   C1   129.72  3.000
 07Z  S7    C3   N4   115.84  3.000
 07Z  S7    C3   N2   118.72  3.000
 07Z  N4    C3   N2   125.44  3.000
 07Z  C5    N4   C3   111.25  3.000
 07Z  N8    C5   C6   125.25  3.000
 07Z  C6    C5   N4   115.97  3.000
 07Z  N8    C5   N4   118.78  3.000
 07Z  C9    C6   S7   125.61  3.000
 07Z  S7    C6   C5   108.31  3.000
 07Z  C9    C6   C5   126.04  3.000
 07Z  C6    S7   C3    88.61  3.000
 07Z  HN8A  N8   HN8  119.70  3.000
 07Z  HN8A  N8   C5   119.92  3.000
 07Z  HN8   N8   C5   119.92  3.000
 07Z  O16   C9   C10  118.73  3.000
 07Z  C10   C9   C6   118.62  3.000
 07Z  O16   C9   C6   122.64  3.000
 07Z  C15   C10  C11  117.79  3.000
 07Z  C11   C10  C9   122.71  3.000
 07Z  C15   C10  C9   119.41  3.000
 07Z  H11   C11  C12  120.04  3.000
 07Z  H11   C11  C10  121.04  3.000
 07Z  C12   C11  C10  118.91  3.000
 07Z  H12   C12  C13  120.39  3.000
 07Z  H12   C12  C11  121.11  3.000
 07Z  C13   C12  C11  118.49  3.000
 07Z  H13   C13  N14  116.53  3.000
 07Z  H13   C13  C12  120.23  3.000
 07Z  N14   C13  C12  123.24  3.000
 07Z  C15   N14  C13  117.95  3.000
 07Z  H15   C15  N14  116.51  3.000
 07Z  H15   C15  C10  119.87  3.000
 07Z  N14   C15  C10  123.61  3.000
 07Z  H17   C17  C18  119.94  3.000
 07Z  H17   C17  C1   120.65  3.000
 07Z  C18   C17  C1   119.41  3.000
 07Z  H18   C18  C19  119.20  3.000
 07Z  H18   C18  C17  118.56  3.000
 07Z  C19   C18  C17  122.25  3.000
 07Z  C22   C19  C20  121.21  3.000
 07Z  C22   C19  C18  121.23  3.000
 07Z  C20   C19  C18  117.56  3.000
 07Z  H20   C20  C21  119.13  3.000
 07Z  H20   C20  C19  119.63  3.000
 07Z  C21   C20  C19  121.24  3.000
 07Z  H21   C21  C20  119.73  3.000
 07Z  H21   C21  C1   119.76  3.000
 07Z  C20   C21  C1   120.51  3.000
 07Z  O24   C22  O23  126.78  3.000
 07Z  O24   C22  C19  116.57  3.000
 07Z  O23   C22  C19  116.65  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
 07Z  CONST_01  C19   C18  C17  C1      0.00   0.0  0
 07Z  CONST_02  C19   C20  C21  C1      0.00   0.0  0
 07Z  CONST_03  C6    C5   N4   C3      0.00   0.0  0
 07Z  CONST_04  C5    C6   S7   C3      0.00   0.0  0
 07Z  CONST_05  C6    S7   C3   N4      0.00   0.0  0
 07Z  CONST_06  S7    C6   C5   N4      0.00   0.0  0
 07Z  CONST_07  S7    C3   N4   C5      0.00   0.0  0
 07Z  CONST_08  C13   N14  C15  C10     0.00   0.0  0
 07Z  CONST_09  C13   C12  C11  C10     0.00   0.0  0
 07Z  CONST_10  N14   C15  C10  C11     0.00   0.0  0
 07Z  CONST_11  N14   C13  C12  C11     0.00   0.0  0
 07Z  CONST_12  C15   C10  C11  C12     0.00   0.0  0
 07Z  CONST_13  C15   N14  C13  C12     0.00   0.0  0
 07Z  CONST_14  C20   C21  C1   C17     0.00   0.0  0
 07Z  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 07Z  CONST_16  C21   C1   C17  C18     0.00   0.0  0
 07Z  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 07Z  CONST_18  C18   C17  C1   N2    180.00   0.0  0
 07Z  CONST_19  C20   C21  C1   N2    180.00   0.0  0
 07Z  CONST_20  C5    N4   C3   N2    180.00   0.0  0
 07Z  CONST_21  C6    S7   C3   N2    180.00   0.0  0
 07Z  CONST_22  N8    C5   N4   C3    180.00   0.0  0
 07Z  CONST_23  C9    C6   S7   C3    180.00   0.0  0
 07Z  CONST_24  C9    C6   C5   N4    180.00   0.0  0
 07Z  CONST_25  N8    C5   C6   S7    180.00   0.0  0
 07Z  CONST_26  N14   C15  C10  C9    180.00   0.0  0
 07Z  CONST_27  C12   C11  C10  C9    180.00   0.0  0
 07Z  CONST_28  C22   C19  C18  C17   180.00   0.0  0
 07Z  CONST_29  C22   C19  C20  C21   180.00   0.0  0
 07Z  CONST_30  H18   C18  C17  C1    180.00   0.0  0
 07Z  CONST_31  H20   C20  C21  C1    180.00   0.0  0
 07Z  CONST_32  H12   C12  C11  C10   180.00   0.0  0
 07Z  CONST_33  H15   C15  C10  C11   180.00   0.0  0
 07Z  CONST_34  H13   C13  C12  C11   180.00   0.0  0
 07Z  CONST_35  H11   C11  C12  C13   180.00   0.0  0
 07Z  CONST_36  H21   C21  C1   C17   180.00   0.0  0
 07Z  CONST_37  H17   C17  C18  C19   180.00   0.0  0
 07Z  CONST_38  HN8   N8   C5   N4      0.00   0.0  0
 07Z  CONST_39  HN8A  N8   C5   N4    180.00   0.0  0
 07Z  Var_01    N4    C3   N2   C1      1.83  30.0  2
 07Z  Var_02    C17   C1   N2   C3      2.64  30.0  2
 07Z  Var_03    C10   C9   C6   C5   -175.79  30.0  2
 07Z  Var_04    C15   C10  C9   C6   -133.16  30.0  2
 07Z  Var_05    O23   C22  C19  C18    -0.10  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
 07Z  plan-1  N2    0.020
 07Z  plan-1  C3    0.020
 07Z  plan-1  N4    0.020
 07Z  plan-1  C5    0.020
 07Z  plan-1  C6    0.020
 07Z  plan-1  S7    0.020
 07Z  plan-1  N8    0.020
 07Z  plan-1  C9    0.020
 07Z  plan-2  C1    0.020
 07Z  plan-2  N2    0.020
 07Z  plan-2  C17   0.020
 07Z  plan-2  C18   0.020
 07Z  plan-2  C19   0.020
 07Z  plan-2  C20   0.020
 07Z  plan-2  C21   0.020
 07Z  plan-2  C22   0.020
 07Z  plan-2  H17   0.020
 07Z  plan-2  H18   0.020
 07Z  plan-2  H20   0.020
 07Z  plan-2  H21   0.020
 07Z  plan-3  C9    0.020
 07Z  plan-3  C10   0.020
 07Z  plan-3  C11   0.020
 07Z  plan-3  C12   0.020
 07Z  plan-3  C13   0.020
 07Z  plan-3  N14   0.020
 07Z  plan-3  C15   0.020
 07Z  plan-3  H11   0.020
 07Z  plan-3  H12   0.020
 07Z  plan-3  H13   0.020
 07Z  plan-3  H15   0.020
 07Z  plan-4  C5    0.020
 07Z  plan-4  N8    0.020
 07Z  plan-4  HN8   0.020
 07Z  plan-4  HN8A  0.020
 07Z  plan-5  C6    0.020
 07Z  plan-5  C9    0.020
 07Z  plan-5  C10   0.020
 07Z  plan-5  O16   0.020
 07Z  plan-6  C19   0.020
 07Z  plan-6  C22   0.020
 07Z  plan-6  O23   0.020
 07Z  plan-6  O24   0.020

