# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:03:20 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cl)cc1NC(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2
#
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
 OQJ  OQJ  N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide  ligand  48  31  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OQJ
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
 OQJ  C4   C   CR16  0  -0.223    7.8956  -1.6193   0.0749
 OQJ  C14  C   C     0   0.536   -6.1186   0.5729  -0.2694
 OQJ  C5   C   CR6   0  -0.058    6.7842  -2.1079  -0.5797
 OQJ  C6   C   CR16  0  -0.255    5.6259  -1.3539  -0.7075
 OQJ  C11  C   CR16  0  -0.301   -1.1503   2.6111  -0.7517
 OQJ  C7   C   CR6   0   0.284    5.5682  -0.0845  -0.1491
 OQJ  C9   C   CR6   0   0.372    0.8757   1.3351  -0.3172
 OQJ  C10  C   CR16  0  -0.350    0.2237   2.5180  -0.7099
 OQJ  C12  C   CR56  0   0.351   -1.9191   1.5035  -0.4032
 OQJ  C13  C   CR5   0   0.289   -3.6934   0.2872  -0.0276
 OQJ  N1   N   NH1   0  -0.781    4.4513   0.7450  -0.2486
 OQJ  N2   N   NH1   0  -0.792    2.2696   1.3821  -0.2894
 OQJ  C3   C   CR16  0  -0.386    7.8490  -0.3397   0.6163
 OQJ  N3   N   N     0  -0.412   -3.2930   1.4455  -0.3988
 OQJ  C1   C   CH3   0  -0.437    7.6774   2.2793   1.6430
 OQJ  C2   C   CR6   0   0.342    6.6999   0.4290   0.5157
 OQJ  CL1  CL  CL    0  -0.137    6.8262  -3.6976  -1.2773
 OQJ  O2   O   O     0  -0.490    2.8045  -0.8360  -0.2048
 OQJ  N4   N   NH1   0  -0.739   -4.9940  -0.1299   0.1019
 OQJ  O3   O   O     0  -0.416   -6.0742   1.6466  -0.8247
 OQJ  C15  C   CR6   0  -0.052   -7.4061  -0.1075   0.0495
 OQJ  C16  C   CR16  0  -0.259   -8.5191   0.2157  -0.7256
 OQJ  C17  C   CR16  0  -0.241   -9.7441  -0.3782  -0.4698
 OQJ  C18  C   CR16  0  -0.245   -9.8745  -1.2851   0.5749
 OQJ  C19  C   CR16  0  -0.239   -8.7751  -1.5954   1.3630
 OQJ  C20  C   CR16  0  -0.294   -7.5439  -1.0125   1.1010
 OQJ  S1   S   S2    0   0.207   -2.4360  -0.8822   0.3653
 OQJ  C21  C   CR56  0  -0.230   -1.2570   0.3325  -0.0142
 OQJ  C22  C   CR16  0  -0.344    0.1245   0.2198   0.0445
 OQJ  H1   H   HCR6  0   0.281    8.7947  -2.2122   0.1685
 OQJ  H2   H   HCR6  0   0.288    4.7806  -1.7531  -1.2450
 OQJ  H3   H   HCR6  0   0.270   -1.6279   3.5321  -1.0583
 OQJ  H4   H   HCR6  0   0.275    0.8172   3.3799  -0.9902
 OQJ  H6   H   HNH1  0   0.412    4.6326   1.7283  -0.1145
 OQJ  H7   H   HNH1  0   0.414    2.6595   2.3028  -0.4224
 OQJ  H8   H   HCR6  0   0.292    8.7253   0.0356   1.1262
 OQJ  H10  H   HCH3  0   0.234    7.9817   1.7300   2.5370
 OQJ  H11  H   HCH3  0   0.234    8.5323   2.3625   0.9680
 OQJ  H12  H   HCH3  0   0.265    7.3586   3.2763   1.9343
 OQJ  H13  H   HNH1  0   0.433   -5.1305  -1.0714   0.4365
 OQJ  H14  H   HCR6  0   0.267   -8.4235   0.9250  -1.5366
 OQJ  H15  H   HCR6  0   0.267  -10.5990  -0.1327  -1.0859
 OQJ  H16  H   HCR6  0   0.268  -10.8327  -1.7462   0.7760
 OQJ  H17  H   HCR6  0   0.269   -8.8734  -2.2890   2.1871
 OQJ  H18  H   HCR6  0   0.271   -6.7093  -1.2557   1.7474
 OQJ  H19  H   HCR6  0   0.300    0.5875  -0.6989   0.3646
 OQJ  O1   O   O2    0  -0.477    6.5660   1.6735   1.0097
 OQJ  C8   C   C     0   0.738    3.1445   0.3309  -0.2429

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
 OQJ  C18  C19  aromatic  1.388  0.020  1.388
 OQJ  C18  C17  aromatic  1.390  0.020  1.390
 OQJ  C19  C20  aromatic  1.387  0.020  1.387
 OQJ  C17  C16  aromatic  1.385  0.020  1.385
 OQJ  C20  C15  aromatic  1.394  0.020  1.394
 OQJ  C16  C15  aromatic  1.394  0.020  1.394
 OQJ  C15  C14  single    1.491  0.020  1.491
 OQJ  C14  O3   double    1.210  0.020  1.210
 OQJ  C14  N4   single    1.377  0.020  1.377
 OQJ  N4   C13  single    1.372  0.020  1.372
 OQJ  C13  S1   aromatic  1.762  0.020  1.762
 OQJ  C13  N3   aromatic  1.281  0.020  1.281
 OQJ  S1   C21  aromatic  1.735  0.020  1.735
 OQJ  N3   C12  aromatic  1.375  0.020  1.375
 OQJ  C12  C21  aromatic  1.400  0.020  1.400
 OQJ  C12  C11  aromatic  1.393  0.020  1.393
 OQJ  C21  C22  aromatic  1.387  0.020  1.387
 OQJ  C11  C10  aromatic  1.378  0.020  1.378
 OQJ  C22  C9   aromatic  1.392  0.020  1.392
 OQJ  C10  C9   aromatic  1.407  0.020  1.407
 OQJ  C9   N2   single    1.395  0.020  1.395
 OQJ  O2   C8   double    1.216  0.020  1.216
 OQJ  N2   C8   single    1.368  0.020  1.368
 OQJ  C8   N1   single    1.371  0.020  1.371
 OQJ  N1   C7   single    1.395  0.020  1.395
 OQJ  C6   C7   aromatic  1.388  0.020  1.388
 OQJ  C6   C5   aromatic  1.388  0.020  1.388
 OQJ  CL1  C5   single    1.737  0.020  1.737
 OQJ  C7   C2   aromatic  1.409  0.020  1.409
 OQJ  C5   C4   aromatic  1.379  0.020  1.379
 OQJ  C2   O1   single    1.346  0.020  1.346
 OQJ  C2   C3   aromatic  1.386  0.020  1.386
 OQJ  C4   C3   aromatic  1.390  0.020  1.390
 OQJ  O1   C1   single    1.415  0.020  1.415
 OQJ  C4   H1   single    0.930  0.020  1.080
 OQJ  C6   H2   single    0.930  0.020  1.080
 OQJ  C11  H3   single    0.930  0.020  1.080
 OQJ  C10  H4   single    0.930  0.020  1.080
 OQJ  N1   H6   single    0.860  0.020  1.020
 OQJ  N2   H7   single    0.860  0.020  1.020
 OQJ  C3   H8   single    0.930  0.020  1.080
 OQJ  C1   H10  single    0.970  0.020  1.090
 OQJ  C1   H11  single    0.970  0.020  1.090
 OQJ  C1   H12  single    0.970  0.020  1.090
 OQJ  N4   H13  single    0.860  0.020  1.020
 OQJ  C16  H14  single    0.930  0.020  1.080
 OQJ  C17  H15  single    0.930  0.020  1.080
 OQJ  C18  H16  single    0.930  0.020  1.080
 OQJ  C19  H17  single    0.930  0.020  1.080
 OQJ  C20  H18  single    0.930  0.020  1.080
 OQJ  C22  H19  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
 OQJ  H1   C4   C3   119.93  3.000
 OQJ  H1   C4   C5   121.13  3.000
 OQJ  C3   C4   C5   118.93  3.000
 OQJ  C15  C14  O3   122.35  3.000
 OQJ  O3   C14  N4   123.15  3.000
 OQJ  C15  C14  N4   114.50  3.000
 OQJ  CL1  C5   C6   118.72  3.000
 OQJ  CL1  C5   C4   119.69  3.000
 OQJ  C6   C5   C4   121.59  3.000
 OQJ  H2   C6   C7   120.43  3.000
 OQJ  H2   C6   C5   119.94  3.000
 OQJ  C7   C6   C5   119.63  3.000
 OQJ  H3   C11  C12  120.29  3.000
 OQJ  H3   C11  C10  120.42  3.000
 OQJ  C12  C11  C10  119.29  3.000
 OQJ  C2   C7   N1   117.38  3.000
 OQJ  C2   C7   C6   119.32  3.000
 OQJ  N1   C7   C6   123.26  3.000
 OQJ  C22  C9   N2   124.12  3.000
 OQJ  N2   C9   C10  116.12  3.000
 OQJ  C22  C9   C10  119.74  3.000
 OQJ  H4   C10  C9   119.17  3.000
 OQJ  H4   C10  C11  118.99  3.000
 OQJ  C9   C10  C11  121.84  3.000
 OQJ  C21  C12  N3   115.86  3.000
 OQJ  C21  C12  C11  118.27  3.000
 OQJ  N3   C12  C11  125.87  3.000
 OQJ  S1   C13  N4   116.99  3.000
 OQJ  S1   C13  N3   116.23  3.000
 OQJ  N4   C13  N3   126.78  3.000
 OQJ  H6   N1   C8   117.72  3.000
 OQJ  H6   N1   C7   115.23  3.000
 OQJ  C8   N1   C7   125.69  3.000
 OQJ  H7   N2   C9   114.48  3.000
 OQJ  H7   N2   C8   117.29  3.000
 OQJ  C9   N2   C8   127.85  3.000
 OQJ  H8   C3   C2   120.91  3.000
 OQJ  H8   C3   C4   118.42  3.000
 OQJ  C2   C3   C4   120.66  3.000
 OQJ  C13  N3   C12  110.58  3.000
 OQJ  H12  C1   H11  108.99  3.000
 OQJ  H12  C1   H10  108.88  3.000
 OQJ  H11  C1   H10  109.02  3.000
 OQJ  H12  C1   O1   106.40  3.000
 OQJ  H11  C1   O1   111.75  3.000
 OQJ  H10  C1   O1   111.70  3.000
 OQJ  O1   C2   C3   124.66  3.000
 OQJ  C3   C2   C7   119.85  3.000
 OQJ  O1   C2   C7   115.48  3.000
 OQJ  H13  N4   C13  116.32  3.000
 OQJ  H13  N4   C14  117.09  3.000
 OQJ  C13  N4   C14  126.41  3.000
 OQJ  C20  C15  C16  119.40  3.000
 OQJ  C16  C15  C14  117.69  3.000
 OQJ  C20  C15  C14  122.89  3.000
 OQJ  H14  C16  C17  119.85  3.000
 OQJ  H14  C16  C15  119.89  3.000
 OQJ  C17  C16  C15  120.26  3.000
 OQJ  H15  C17  C18  120.13  3.000
 OQJ  H15  C17  C16  119.76  3.000
 OQJ  C18  C17  C16  120.11  3.000
 OQJ  H16  C18  C19  120.04  3.000
 OQJ  H16  C18  C17  120.06  3.000
 OQJ  C19  C18  C17  119.90  3.000
 OQJ  H17  C19  C20  119.60  3.000
 OQJ  H17  C19  C18  120.27  3.000
 OQJ  C20  C19  C18  120.13  3.000
 OQJ  H18  C20  C19  118.47  3.000
 OQJ  H18  C20  C15  121.31  3.000
 OQJ  C19  C20  C15  120.19  3.000
 OQJ  C21  S1   C13   88.37  3.000
 OQJ  C22  C21  S1   127.64  3.000
 OQJ  C22  C21  C12  123.40  3.000
 OQJ  S1   C21  C12  108.96  3.000
 OQJ  H19  C22  C21  120.65  3.000
 OQJ  H19  C22  C9   121.89  3.000
 OQJ  C21  C22  C9   117.46  3.000
 OQJ  C2   O1   C1   118.82  3.000
 OQJ  O2   C8   N2   124.02  3.000
 OQJ  N2   C8   N1   112.17  3.000
 OQJ  O2   C8   N1   123.81  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
 OQJ  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 OQJ  CONST_02  C7   C2   C3   C4     0.00   0.0  0
 OQJ  CONST_03  C2   C7   C6   C5     0.00   0.0  0
 OQJ  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 OQJ  CONST_05  C3   C2   C7   C6     0.00   0.0  0
 OQJ  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 OQJ  CONST_07  C13  N3   C12  C11  180.00   0.0  0
 OQJ  CONST_08  S1   C21  C12  C11  180.00   0.0  0
 OQJ  CONST_09  C22  C21  C12  C11    0.00   0.0  0
 OQJ  CONST_10  C22  C9   C10  C11    0.00   0.0  0
 OQJ  CONST_11  S1   C21  C22  C9   180.00   0.0  0
 OQJ  CONST_12  C12  C21  C22  C9     0.00   0.0  0
 OQJ  CONST_13  C12  C11  C10  C9     0.00   0.0  0
 OQJ  CONST_14  N3   C12  C11  C10  180.00   0.0  0
 OQJ  CONST_15  C21  C12  C11  C10    0.00   0.0  0
 OQJ  CONST_16  C21  C22  C9   C10    0.00   0.0  0
 OQJ  CONST_17  S1   C13  N3   C12    0.00   0.0  0
 OQJ  CONST_18  C13  S1   C21  C12    0.00   0.0  0
 OQJ  CONST_19  C22  C21  S1   C13  180.00   0.0  0
 OQJ  CONST_20  C21  C12  N3   C13    0.00   0.0  0
 OQJ  CONST_21  C21  S1   C13  N3     0.00   0.0  0
 OQJ  CONST_22  S1   C21  C12  N3     0.00   0.0  0
 OQJ  CONST_23  C22  C21  C12  N3   180.00   0.0  0
 OQJ  CONST_24  C18  C19  C20  C15    0.00   0.0  0
 OQJ  CONST_25  C18  C17  C16  C15    0.00   0.0  0
 OQJ  CONST_26  C19  C18  C17  C16    0.00   0.0  0
 OQJ  CONST_27  C19  C20  C15  C16    0.00   0.0  0
 OQJ  CONST_28  C20  C19  C18  C17    0.00   0.0  0
 OQJ  CONST_29  C20  C15  C16  C17    0.00   0.0  0
 OQJ  CONST_30  O1   C2   C3   C4   180.00   0.0  0
 OQJ  CONST_31  C19  C20  C15  C14  180.00   0.0  0
 OQJ  CONST_32  C17  C16  C15  C14  180.00   0.0  0
 OQJ  CONST_33  N1   C7   C6   C5   180.00   0.0  0
 OQJ  CONST_34  O1   C2   C7   C6   180.00   0.0  0
 OQJ  CONST_35  N2   C9   C10  C11  180.00   0.0  0
 OQJ  CONST_36  CL1  C5   C6   C7   180.00   0.0  0
 OQJ  CONST_37  N4   C13  N3   C12  180.00   0.0  0
 OQJ  CONST_38  C3   C2   C7   N1   180.00   0.0  0
 OQJ  CONST_39  C21  C22  C9   N2   180.00   0.0  0
 OQJ  CONST_40  CL1  C5   C4   C3   180.00   0.0  0
 OQJ  CONST_41  C21  S1   C13  N4   180.00   0.0  0
 OQJ  CONST_42  H2   C6   C5   C4   180.00   0.0  0
 OQJ  CONST_43  H8   C3   C4   C5   180.00   0.0  0
 OQJ  CONST_44  H1   C4   C5   C6   180.00   0.0  0
 OQJ  CONST_45  H3   C11  C10  C9   180.00   0.0  0
 OQJ  CONST_46  H19  C22  C9   C10  180.00   0.0  0
 OQJ  CONST_47  H4   C10  C11  C12  180.00   0.0  0
 OQJ  CONST_48  H17  C19  C20  C15  180.00   0.0  0
 OQJ  CONST_49  H15  C17  C16  C15  180.00   0.0  0
 OQJ  CONST_50  H16  C18  C17  C16  180.00   0.0  0
 OQJ  CONST_51  H18  C20  C15  C16  180.00   0.0  0
 OQJ  CONST_52  H14  C16  C17  C18  180.00   0.0  0
 OQJ  CONST_53  C15  C14  N4   C13  180.00   0.0  0
 OQJ  CONST_54  S1   C13  N4   C14  180.00   0.0  0
 OQJ  CONST_55  N3   C13  N4   C14    0.00   0.0  0
 OQJ  CONST_61  H7   N2   C9   C10    0.00   0.0  0
 OQJ  CONST_62  H13  N4   C13  N3   180.00   0.0  0
 OQJ  CONST_63  O2   C8   N1   C7     0.00   0.0  0
 OQJ  CONST_64  O2   C8   N2   C9     0.00   0.0  0
 OQJ  CONST_65  O3   C14  N4   C13    0.00   0.0  0
 OQJ  CONST_66  N2   C8   N1   C7   180.00   0.0  0
 OQJ  CONST_67  N1   C8   N2   C9   180.00   0.0  0
 OQJ  Var_01    C20  C15  C14  N4    27.29  30.0  2
 OQJ  Var_02    H10  C1   O1   C2   -62.93  30.0  3

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
 OQJ  plan-1  C4   0.020
 OQJ  plan-1  C5   0.020
 OQJ  plan-1  C6   0.020
 OQJ  plan-1  C7   0.020
 OQJ  plan-1  N1   0.020
 OQJ  plan-1  C3   0.020
 OQJ  plan-1  C2   0.020
 OQJ  plan-1  CL1  0.020
 OQJ  plan-1  H1   0.020
 OQJ  plan-1  H2   0.020
 OQJ  plan-1  H8   0.020
 OQJ  plan-1  O1   0.020
 OQJ  plan-2  C14  0.020
 OQJ  plan-2  C15  0.020
 OQJ  plan-2  C16  0.020
 OQJ  plan-2  C17  0.020
 OQJ  plan-2  C18  0.020
 OQJ  plan-2  C19  0.020
 OQJ  plan-2  C20  0.020
 OQJ  plan-2  H14  0.020
 OQJ  plan-2  H15  0.020
 OQJ  plan-2  H16  0.020
 OQJ  plan-2  H17  0.020
 OQJ  plan-2  H18  0.020
 OQJ  plan-3  C11  0.020
 OQJ  plan-3  C9   0.020
 OQJ  plan-3  C10  0.020
 OQJ  plan-3  C12  0.020
 OQJ  plan-3  C13  0.020
 OQJ  plan-3  N2   0.020
 OQJ  plan-3  N3   0.020
 OQJ  plan-3  N4   0.020
 OQJ  plan-3  S1   0.020
 OQJ  plan-3  C21  0.020
 OQJ  plan-3  C22  0.020
 OQJ  plan-3  H3   0.020
 OQJ  plan-3  H4   0.020
 OQJ  plan-3  H19  0.020
 OQJ  plan-4  C14  0.020
 OQJ  plan-4  C13  0.020
 OQJ  plan-4  N4   0.020
 OQJ  plan-4  O3   0.020
 OQJ  plan-4  C15  0.020
 OQJ  plan-4  H13  0.020
 OQJ  plan-5  C7   0.020
 OQJ  plan-5  C9   0.020
 OQJ  plan-5  N1   0.020
 OQJ  plan-5  N2   0.020
 OQJ  plan-5  O2   0.020
 OQJ  plan-5  H6   0.020
 OQJ  plan-5  H7   0.020
 OQJ  plan-5  C8   0.020

