# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:26:50 2021
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1
#
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
 P5W  P5W  '4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid'  ligand  33  21  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P5W
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
 P5W  C4   C  CR6   0   0.374  -120.2557  -180.2648  314.3248
 P5W  C5   C  CR5   0   0.299  -120.2841  -177.8008  314.0673
 P5W  C6   C  CR15  0  -0.617  -120.3029  -175.4715  313.4090
 P5W  C7   C  CR5   0   0.425  -120.1707  -176.3687  312.3959
 P5W  C8   C  CR6   0   0.056  -120.0362  -176.0473  310.9688
 P5W  C9   C  CR16  0  -0.330  -120.0674  -174.7251  310.5188
 P5W  C10  C  CR16  0  -0.235  -119.9364  -174.4316  309.1715
 P5W  C11  C  CR16  0  -0.267  -119.7723  -175.4539  308.2439
 P5W  C12  C  CR16  0  -0.237  -119.7410  -176.7708  308.6800
 P5W  C13  C  CR16  0  -0.304  -119.8721  -177.0666  310.0297
 P5W  C14  C  CR16  0  -0.339  -120.2848  -181.2742  315.2974
 P5W  C15  C  CR16  0  -0.249  -120.2391  -182.6034  314.9377
 P5W  N    N  NH1   0  -0.772  -120.3113  -178.9602  314.7789
 P5W  O    O  O     0  -0.447  -120.0364  -184.7244  311.9942
 P5W  C1   C  CR6   0  -0.101  -120.1614  -182.9729  313.5927
 P5W  C2   C  CR16  0  -0.249  -120.1318  -181.9666  312.6309
 P5W  C3   C  CR16  0  -0.312  -120.1769  -180.6288  312.9766
 P5W  O1   O  OH1   0  -0.598  -120.1508  -185.2452  314.1586
 P5W  N1   N  N     0  -0.479  -120.1618  -177.6847  312.7873
 P5W  S    S  S2    0   0.217  -120.4269  -176.2859  314.9187
 P5W  H1   H  HCR5  0   0.306  -120.3328  -174.3950  313.3662
 P5W  H2   H  HCR6  0   0.251  -120.1950  -173.9111  311.2209
 P5W  H3   H  HCR6  0   0.259  -119.9629  -173.4000  308.8450
 P5W  H4   H  HCR6  0   0.258  -119.6705  -175.2250  307.1912
 P5W  H5   H  HCR6  0   0.258  -119.6142  -177.5757  307.9677
 P5W  H6   H  HCR6  0   0.267  -119.8462  -178.0974  310.3568
 P5W  H7   H  HCR6  0   0.278  -120.3450  -181.0092  316.3460
 P5W  H8   H  HCR6  0   0.270  -120.2639  -183.3493  315.7196
 P5W  H9   H  HNH1  0   0.426  -120.3790  -178.8611  315.7805
 P5W  H10  H  HCR6  0   0.265  -120.0718  -182.2256  311.5821
 P5W  H11  H  HCR6  0   0.315  -120.1517  -179.8763  312.2066
 P5W  H12  H  HOH1  0   0.486  -120.1169  -186.1501  313.8150
 P5W  C    C  C     0   0.525  -120.1092  -184.3801  313.1517

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
 P5W  C11  C12  aromatic  1.388  0.020  1.388
 P5W  C11  C10  aromatic  1.390  0.020  1.390
 P5W  C12  C13  aromatic  1.388  0.020  1.388
 P5W  C10  C9   aromatic  1.385  0.020  1.385
 P5W  C13  C8   aromatic  1.396  0.020  1.396
 P5W  C9   C8   aromatic  1.397  0.020  1.397
 P5W  C8   C7   single    1.469  0.020  1.469
 P5W  O    C    double    1.210  0.020  1.210
 P5W  C7   N1   aromatic  1.373  0.020  1.373
 P5W  C7   C6   aromatic  1.360  0.020  1.360
 P5W  C2   C3   aromatic  1.382  0.020  1.382
 P5W  C2   C1   aromatic  1.392  0.020  1.392
 P5W  N1   C5   aromatic  1.291  0.020  1.291
 P5W  C    C1   single    1.476  0.020  1.476
 P5W  C    O1   single    1.328  0.020  1.328
 P5W  C3   C4   aromatic  1.399  0.020  1.399
 P5W  C6   S    aromatic  1.720  0.020  1.720
 P5W  C1   C15  aromatic  1.397  0.020  1.397
 P5W  C5   N    single    1.361  0.020  1.361
 P5W  C5   S    aromatic  1.744  0.020  1.744
 P5W  C4   N    single    1.383  0.020  1.383
 P5W  C4   C14  aromatic  1.402  0.020  1.402
 P5W  C15  C14  aromatic  1.378  0.020  1.378
 P5W  C6   H1   single    0.930  0.020  1.080
 P5W  C9   H2   single    0.930  0.020  1.080
 P5W  C10  H3   single    0.930  0.020  1.080
 P5W  C11  H4   single    0.930  0.020  1.080
 P5W  C12  H5   single    0.930  0.020  1.080
 P5W  C13  H6   single    0.930  0.020  1.080
 P5W  C14  H7   single    0.930  0.020  1.080
 P5W  C15  H8   single    0.930  0.020  1.080
 P5W  N    H9   single    0.860  0.020  1.020
 P5W  C2   H10  single    0.930  0.020  1.080
 P5W  C3   H11  single    0.930  0.020  1.080
 P5W  O1   H12  single    0.850  0.020  0.980

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
 P5W  C3   C4   N    124.36  3.000
 P5W  N    C4   C14  116.79  3.000
 P5W  C3   C4   C14  118.84  3.000
 P5W  S    C5   N1   114.44  3.000
 P5W  S    C5   N    118.90  3.000
 P5W  N1   C5   N    126.66  3.000
 P5W  H1   C6   S    120.38  3.000
 P5W  H1   C6   C7   129.21  3.000
 P5W  S    C6   C7   110.40  3.000
 P5W  N1   C7   C8   119.08  3.000
 P5W  N1   C7   C6   114.88  3.000
 P5W  C8   C7   C6   126.04  3.000
 P5W  C13  C8   C9   118.49  3.000
 P5W  C9   C8   C7   121.20  3.000
 P5W  C13  C8   C7   120.31  3.000
 P5W  H2   C9   C10  118.86  3.000
 P5W  H2   C9   C8   120.35  3.000
 P5W  C10  C9   C8   120.78  3.000
 P5W  H3   C10  C11  120.17  3.000
 P5W  H3   C10  C9   119.55  3.000
 P5W  C11  C10  C9   120.29  3.000
 P5W  H4   C11  C12  120.29  3.000
 P5W  H4   C11  C10  120.31  3.000
 P5W  C12  C11  C10  119.40  3.000
 P5W  H5   C12  C13  119.51  3.000
 P5W  H5   C12  C11  120.11  3.000
 P5W  C13  C12  C11  120.38  3.000
 P5W  H6   C13  C12  119.66  3.000
 P5W  H6   C13  C8   119.68  3.000
 P5W  C12  C13  C8   120.65  3.000
 P5W  H7   C14  C15  119.38  3.000
 P5W  H7   C14  C4   119.77  3.000
 P5W  C15  C14  C4   120.85  3.000
 P5W  H8   C15  C1   121.01  3.000
 P5W  H8   C15  C14  118.43  3.000
 P5W  C1   C15  C14  120.56  3.000
 P5W  H9   N    C5   115.91  3.000
 P5W  H9   N    C4   114.93  3.000
 P5W  C5   N    C4   129.17  3.000
 P5W  C2   C1   C    118.82  3.000
 P5W  C    C1   C15  122.82  3.000
 P5W  C2   C1   C15  118.36  3.000
 P5W  H10  C2   C3   118.42  3.000
 P5W  H10  C2   C1   119.85  3.000
 P5W  C3   C2   C1   121.73  3.000
 P5W  H11  C3   C2   119.77  3.000
 P5W  H11  C3   C4   120.58  3.000
 P5W  C2   C3   C4   119.65  3.000
 P5W  H12  O1   C    109.79  3.000
 P5W  C7   N1   C5   111.61  3.000
 P5W  C6   S    C5    88.67  3.000
 P5W  O1   C    C1   113.17  3.000
 P5W  O1   C    O    122.81  3.000
 P5W  C1   C    O    124.02  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
 P5W  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 P5W  CONST_02  C1   C15  C14  C4      0.00   0.0  0
 P5W  CONST_03  C8   C7   N1   C5    180.00   0.0  0
 P5W  CONST_04  C6   C7   N1   C5      0.00   0.0  0
 P5W  CONST_05  C7   C6   S    C5      0.00   0.0  0
 P5W  CONST_06  C13  C8   C7   C6    180.00   0.0  0
 P5W  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 P5W  CONST_08  N1   C5   S    C6      0.00   0.0  0
 P5W  CONST_09  C12  C13  C8   C7    180.00   0.0  0
 P5W  CONST_10  C10  C9   C8   C7    180.00   0.0  0
 P5W  CONST_11  S    C5   N1   C7      0.00   0.0  0
 P5W  CONST_12  C11  C12  C13  C8      0.00   0.0  0
 P5W  CONST_13  C11  C10  C9   C8      0.00   0.0  0
 P5W  CONST_14  S    C6   C7   C8    180.00   0.0  0
 P5W  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 P5W  CONST_16  C12  C13  C8   C9      0.00   0.0  0
 P5W  CONST_17  N1   C7   C8   C9    180.00   0.0  0
 P5W  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 P5W  CONST_19  C13  C8   C9   C10     0.00   0.0  0
 P5W  CONST_20  N1   C7   C8   C13     0.00   0.0  0
 P5W  CONST_21  C2   C3   C4   C14     0.00   0.0  0
 P5W  CONST_22  C2   C1   C15  C14     0.00   0.0  0
 P5W  CONST_23  C3   C2   C1   C15     0.00   0.0  0
 P5W  CONST_24  C3   C4   C14  C15     0.00   0.0  0
 P5W  CONST_25  S    C6   C7   N1      0.00   0.0  0
 P5W  CONST_26  N    C5   S    C6    180.00   0.0  0
 P5W  CONST_27  N    C5   N1   C7    180.00   0.0  0
 P5W  CONST_28  C    C1   C15  C14   180.00   0.0  0
 P5W  CONST_29  N    C4   C14  C15   180.00   0.0  0
 P5W  CONST_30  C2   C3   C4   N     180.00   0.0  0
 P5W  CONST_31  C3   C2   C1   C     180.00   0.0  0
 P5W  CONST_32  H10  C2   C3   C4    180.00   0.0  0
 P5W  CONST_33  H8   C15  C14  C4    180.00   0.0  0
 P5W  CONST_34  H1   C6   S    C5    180.00   0.0  0
 P5W  CONST_35  H6   C13  C8   C7      0.00   0.0  0
 P5W  CONST_36  H2   C9   C8   C7      0.00   0.0  0
 P5W  CONST_37  H5   C12  C13  C8    180.00   0.0  0
 P5W  CONST_38  H3   C10  C9   C8    180.00   0.0  0
 P5W  CONST_39  H4   C11  C10  C9    180.00   0.0  0
 P5W  CONST_40  H11  C3   C4   C14   180.00   0.0  0
 P5W  CONST_41  H7   C14  C15  C1    180.00   0.0  0
 P5W  CONST_42  H12  O1   C    C1    180.00   0.0  0
 P5W  Var_01    N1   C5   N    C4     -2.02  30.0  2
 P5W  Var_02    C3   C4   N    C5     -1.02  30.0  2
 P5W  Var_03    O    C    C1   C15  -179.69  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
 P5W  plan-1  C5   0.020
 P5W  plan-1  C6   0.020
 P5W  plan-1  C7   0.020
 P5W  plan-1  C8   0.020
 P5W  plan-1  N    0.020
 P5W  plan-1  N1   0.020
 P5W  plan-1  S    0.020
 P5W  plan-1  H1   0.020
 P5W  plan-2  C7   0.020
 P5W  plan-2  C8   0.020
 P5W  plan-2  C9   0.020
 P5W  plan-2  C10  0.020
 P5W  plan-2  C11  0.020
 P5W  plan-2  C12  0.020
 P5W  plan-2  C13  0.020
 P5W  plan-2  H2   0.020
 P5W  plan-2  H3   0.020
 P5W  plan-2  H4   0.020
 P5W  plan-2  H5   0.020
 P5W  plan-2  H6   0.020
 P5W  plan-3  C4   0.020
 P5W  plan-3  C14  0.020
 P5W  plan-3  C15  0.020
 P5W  plan-3  N    0.020
 P5W  plan-3  C1   0.020
 P5W  plan-3  C2   0.020
 P5W  plan-3  C3   0.020
 P5W  plan-3  H7   0.020
 P5W  plan-3  H8   0.020
 P5W  plan-3  H10  0.020
 P5W  plan-3  H11  0.020
 P5W  plan-3  C    0.020
 P5W  plan-4  O    0.020
 P5W  plan-4  C1   0.020
 P5W  plan-4  O1   0.020
 P5W  plan-4  H12  0.020
 P5W  plan-4  C    0.020

