# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 17:03:24 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1C(=O)Nc2scc(n2)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
 4UJ  4UJ  2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide  ligand  32  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4UJ
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
 4UJ  C7   C   CR16  0  -0.255   5.3141   2.2256  -0.0174
 4UJ  C6   C   CR16  0  -0.196   5.3053   1.0041  -0.6750
 4UJ  C1   C   CR15  0  -0.597  -2.4376  -1.7023   0.5634
 4UJ  N1   N   NH1   0  -0.692   0.6751   0.3383   0.0485
 4UJ  C5   C   CR6   0  -0.079   4.1859   0.1911  -0.5976
 4UJ  C4   C   CR6   0   0.020   3.0588   0.5928   0.1175
 4UJ  C3   C   C     0   0.530   1.8649  -0.2836   0.2633
 4UJ  C2   C   CR5   0   0.300  -0.5499  -0.2675   0.1948
 4UJ  CL   CL  CL    0  -0.108   4.2050  -1.3062  -1.4616
 4UJ  C8   C   CR16  0  -0.232   4.2038   2.6404   0.7024
 4UJ  C9   C   CR16  0  -0.283   3.0827   1.8288   0.7612
 4UJ  O    O   O     0  -0.428   1.9262  -1.4569   0.5720
 4UJ  S    S   S2    0   0.257  -0.7363  -1.9225   0.6594
 4UJ  N    N   N     0  -0.450  -1.6492   0.3755  -0.0132
 4UJ  C    C   CR5   0   0.379  -2.7412  -0.4280   0.1921
 4UJ  C10  C   CR6   0   0.053  -4.0867   0.1319   0.0074
 4UJ  C15  C   CR16  0  -0.297  -4.2500   1.4824  -0.3044
 4UJ  C14  C   CR16  0  -0.237  -5.5175   2.0201  -0.4770
 4UJ  C13  C   CR16  0  -0.266  -6.6433   1.2198  -0.3422
 4UJ  C12  C   CR16  0  -0.236  -6.4909  -0.1265  -0.0322
 4UJ  C11  C   CR16  0  -0.329  -5.2262  -0.6654   0.1388
 4UJ  H1   H   HCR6  0   0.279   6.1933   2.8530  -0.0732
 4UJ  H2   H   HCR6  0   0.289   6.1650   0.6859  -1.2487
 4UJ  H4   H   HNH1  0   0.437   0.6551   1.2964  -0.2736
 4UJ  H5   H   HCR6  0   0.275   4.2096   3.5901   1.2191
 4UJ  H6   H   HCR6  0   0.283   2.2221   2.1503   1.3343
 4UJ  H7   H   HCR6  0   0.254  -3.3799   2.1160  -0.4099
 4UJ  H8   H   HCR6  0   0.258  -5.6239   3.0704  -0.7160
 4UJ  H9   H   HCR6  0   0.258  -7.6315   1.6394  -0.4779
 4UJ  H10  H   HCR6  0   0.259  -7.3608  -0.7611   0.0755
 4UJ  H11  H   HCR6  0   0.251  -5.1326  -1.7187   0.3704
 4UJ  H3   H   HCR5  0   0.303  -3.1047  -2.5192   0.7880

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
 4UJ  C13  C12  aromatic  1.390  0.020  1.390
 4UJ  C13  C14  aromatic  1.388  0.020  1.388
 4UJ  C12  C11  aromatic  1.385  0.020  1.385
 4UJ  C14  C15  aromatic  1.388  0.020  1.388
 4UJ  C11  C10  aromatic  1.397  0.020  1.397
 4UJ  C15  C10  aromatic  1.396  0.020  1.396
 4UJ  C10  C    single    1.469  0.020  1.469
 4UJ  C    N    aromatic  1.371  0.020  1.371
 4UJ  C    C1   aromatic  1.362  0.020  1.362
 4UJ  N    C2   aromatic  1.290  0.020  1.290
 4UJ  C1   S    aromatic  1.718  0.020  1.718
 4UJ  C2   N1   single    1.374  0.020  1.374
 4UJ  C2   S    aromatic  1.729  0.020  1.729
 4UJ  N1   C3   single    1.360  0.020  1.360
 4UJ  C3   C4   single    1.488  0.020  1.488
 4UJ  C3   O    double    1.215  0.020  1.215
 4UJ  C9   C4   aromatic  1.394  0.020  1.394
 4UJ  C9   C8   aromatic  1.385  0.020  1.385
 4UJ  C4   C5   aromatic  1.394  0.020  1.394
 4UJ  C8   C7   aromatic  1.387  0.020  1.387
 4UJ  C5   CL   single    1.729  0.020  1.729
 4UJ  C5   C6   aromatic  1.386  0.020  1.386
 4UJ  C7   C6   aromatic  1.387  0.020  1.387
 4UJ  C7   H1   single    0.930  0.020  1.080
 4UJ  C6   H2   single    0.930  0.020  1.080
 4UJ  C1   H3   single    0.930  0.020  1.080
 4UJ  N1   H4   single    0.860  0.020  1.020
 4UJ  C8   H5   single    0.930  0.020  1.080
 4UJ  C9   H6   single    0.930  0.020  1.080
 4UJ  C15  H7   single    0.930  0.020  1.080
 4UJ  C14  H8   single    0.930  0.020  1.080
 4UJ  C13  H9   single    0.930  0.020  1.080
 4UJ  C12  H10  single    0.930  0.020  1.080
 4UJ  C11  H11  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
 4UJ  H1   C7   C8   120.27  3.000
 4UJ  H1   C7   C6   119.44  3.000
 4UJ  C8   C7   C6   120.29  3.000
 4UJ  H2   C6   C5   119.95  3.000
 4UJ  H2   C6   C7   120.37  3.000
 4UJ  C5   C6   C7   119.68  3.000
 4UJ  H3   C1   C    128.89  3.000
 4UJ  H3   C1   S    120.26  3.000
 4UJ  C    C1   S    110.85  3.000
 4UJ  H4   N1   C2   115.72  3.000
 4UJ  H4   N1   C3   120.08  3.000
 4UJ  C2   N1   C3   124.16  3.000
 4UJ  CL   C5   C4   120.99  3.000
 4UJ  CL   C5   C6   118.12  3.000
 4UJ  C4   C5   C6   120.85  3.000
 4UJ  C9   C4   C3   119.39  3.000
 4UJ  C9   C4   C5   118.60  3.000
 4UJ  C3   C4   C5   121.95  3.000
 4UJ  O    C3   C4   123.58  3.000
 4UJ  O    C3   N1   121.75  3.000
 4UJ  C4   C3   N1   114.66  3.000
 4UJ  N    C2   S    115.37  3.000
 4UJ  S    C2   N1   123.13  3.000
 4UJ  N    C2   N1   121.50  3.000
 4UJ  H5   C8   C9   119.91  3.000
 4UJ  H5   C8   C7   120.44  3.000
 4UJ  C9   C8   C7   119.65  3.000
 4UJ  H6   C9   C8   119.45  3.000
 4UJ  H6   C9   C4   119.62  3.000
 4UJ  C8   C9   C4   120.92  3.000
 4UJ  C2   S    C1    88.23  3.000
 4UJ  C    N    C2   111.24  3.000
 4UJ  C10  C    N    119.16  3.000
 4UJ  N    C    C1   114.31  3.000
 4UJ  C10  C    C1   126.53  3.000
 4UJ  C11  C10  C15  118.55  3.000
 4UJ  C15  C10  C    120.27  3.000
 4UJ  C11  C10  C    121.18  3.000
 4UJ  H7   C15  C14  119.72  3.000
 4UJ  H7   C15  C10  119.64  3.000
 4UJ  C14  C15  C10  120.64  3.000
 4UJ  H8   C14  C13  120.08  3.000
 4UJ  H8   C14  C15  119.56  3.000
 4UJ  C13  C14  C15  120.36  3.000
 4UJ  H9   C13  C12  120.25  3.000
 4UJ  H9   C13  C14  120.33  3.000
 4UJ  C12  C13  C14  119.43  3.000
 4UJ  H10  C12  C11  119.57  3.000
 4UJ  H10  C12  C13  120.14  3.000
 4UJ  C11  C12  C13  120.29  3.000
 4UJ  H11  C11  C12  118.93  3.000
 4UJ  H11  C11  C10  120.33  3.000
 4UJ  C12  C11  C10  120.74  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
 4UJ  CONST_01  C4   C9   C8   C7     0.00   0.0  0
 4UJ  CONST_02  C4   C5   C6   C7     0.00   0.0  0
 4UJ  CONST_03  C9   C4   C5   C6     0.00   0.0  0
 4UJ  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 4UJ  CONST_05  C11  C10  C    C1     0.00   0.0  0
 4UJ  CONST_06  C15  C10  C    C1   180.00   0.0  0
 4UJ  CONST_07  C2   N    C    C1     0.00   0.0  0
 4UJ  CONST_08  N    C2   S    C1     0.00   0.0  0
 4UJ  CONST_09  C8   C9   C4   C5     0.00   0.0  0
 4UJ  CONST_10  C8   C7   C6   C5     0.00   0.0  0
 4UJ  CONST_11  C10  C    N    C2   180.00   0.0  0
 4UJ  CONST_12  C    C1   S    C2     0.00   0.0  0
 4UJ  CONST_13  C10  C    C1   S    180.00   0.0  0
 4UJ  CONST_14  N    C    C1   S      0.00   0.0  0
 4UJ  CONST_15  C    N    C2   S      0.00   0.0  0
 4UJ  CONST_16  C11  C10  C    N    180.00   0.0  0
 4UJ  CONST_17  C15  C10  C    N      0.00   0.0  0
 4UJ  CONST_18  C12  C11  C10  C    180.00   0.0  0
 4UJ  CONST_19  C14  C15  C10  C    180.00   0.0  0
 4UJ  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 4UJ  CONST_21  C13  C14  C15  C10    0.00   0.0  0
 4UJ  CONST_22  C12  C13  C14  C15    0.00   0.0  0
 4UJ  CONST_23  C12  C11  C10  C15    0.00   0.0  0
 4UJ  CONST_24  C11  C12  C13  C14    0.00   0.0  0
 4UJ  CONST_25  C11  C10  C15  C14    0.00   0.0  0
 4UJ  CONST_26  CL   C5   C6   C7   180.00   0.0  0
 4UJ  CONST_27  C3   C4   C5   C6   180.00   0.0  0
 4UJ  CONST_28  N1   C2   S    C1   180.00   0.0  0
 4UJ  CONST_29  C    N    C2   N1   180.00   0.0  0
 4UJ  CONST_30  C8   C9   C4   C3   180.00   0.0  0
 4UJ  CONST_31  C9   C4   C5   CL   180.00   0.0  0
 4UJ  CONST_32  H6   C9   C8   C7   180.00   0.0  0
 4UJ  CONST_33  H5   C8   C7   C6   180.00   0.0  0
 4UJ  CONST_34  H1   C7   C6   C5   180.00   0.0  0
 4UJ  CONST_35  H2   C6   C5   C4   180.00   0.0  0
 4UJ  CONST_36  H3   C1   S    C2   180.00   0.0  0
 4UJ  CONST_37  H11  C11  C10  C      0.00   0.0  0
 4UJ  CONST_38  H7   C15  C10  C      0.00   0.0  0
 4UJ  CONST_39  H10  C12  C11  C10  180.00   0.0  0
 4UJ  CONST_40  H8   C14  C15  C10  180.00   0.0  0
 4UJ  CONST_41  H9   C13  C14  C15  180.00   0.0  0
 4UJ  CONST_42  C2   N1   C3   C4   180.00   0.0  0
 4UJ  CONST_43  N    C2   N1   C3   180.00   0.0  0
 4UJ  CONST_44  S    C2   N1   C3     0.00   0.0  0
 4UJ  CONST_45  H4   N1   C2   S    180.00   0.0  0
 4UJ  CONST_46  O    C3   N1   C2     0.00   0.0  0
 4UJ  Var_01    C9   C4   C3   N1    48.72  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
 4UJ  plan-1  C1   0.020
 4UJ  plan-1  N1   0.020
 4UJ  plan-1  C2   0.020
 4UJ  plan-1  S    0.020
 4UJ  plan-1  N    0.020
 4UJ  plan-1  C    0.020
 4UJ  plan-1  C10  0.020
 4UJ  plan-1  H3   0.020
 4UJ  plan-2  C7   0.020
 4UJ  plan-2  C6   0.020
 4UJ  plan-2  C5   0.020
 4UJ  plan-2  C4   0.020
 4UJ  plan-2  C3   0.020
 4UJ  plan-2  CL   0.020
 4UJ  plan-2  C8   0.020
 4UJ  plan-2  C9   0.020
 4UJ  plan-2  H1   0.020
 4UJ  plan-2  H2   0.020
 4UJ  plan-2  H5   0.020
 4UJ  plan-2  H6   0.020
 4UJ  plan-3  C    0.020
 4UJ  plan-3  C10  0.020
 4UJ  plan-3  C15  0.020
 4UJ  plan-3  C14  0.020
 4UJ  plan-3  C13  0.020
 4UJ  plan-3  C12  0.020
 4UJ  plan-3  C11  0.020
 4UJ  plan-3  H7   0.020
 4UJ  plan-3  H8   0.020
 4UJ  plan-3  H9   0.020
 4UJ  plan-3  H10  0.020
 4UJ  plan-3  H11  0.020
 4UJ  plan-4  N1   0.020
 4UJ  plan-4  C4   0.020
 4UJ  plan-4  C3   0.020
 4UJ  plan-4  C2   0.020
 4UJ  plan-4  O    0.020
 4UJ  plan-4  H4   0.020

