# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:14:18 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(sc2c1)c3ccccc3F
#
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
 0NJ  0NJ  2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole  ligand  28  18  .  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_0NJ
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
 0NJ  F16  F  F     0  -0.305   2.7165  -1.9910   0.0288
 0NJ  C11  C  CR6   0   0.528   3.2433  -0.7562   0.0212
 0NJ  C12  C  CR16  0  -0.393   4.6181  -0.6355   0.0246
 0NJ  C13  C  CR16  0  -0.240   5.1762   0.6330   0.0157
 0NJ  C14  C  CR16  0  -0.246   4.3542   1.7551   0.0044
 0NJ  C15  C  CR16  0  -0.277   2.9804   1.6066   0.0018
 0NJ  C10  C  CR6   0  -0.142   2.3868   0.3384   0.0099
 0NJ  C8   C  CR5   0   0.042   0.9294   0.2262   0.0054
 0NJ  S7   S  S2    0   0.233   0.0889  -1.3179   0.0181
 0NJ  C2   C  CR56  0  -0.228  -1.4154  -0.4682   0.0030
 0NJ  N9   N  N     0  -0.417   0.1608   1.2606  -0.0079
 0NJ  C3   C  CR56  0   0.354  -1.1630   0.9134  -0.0100
 0NJ  C4   C  CR16  0  -0.298  -2.2415   1.7944  -0.0221
 0NJ  C5   C  CR16  0  -0.382  -3.5297   1.2970  -0.0220
 0NJ  C6   C  CR6   0   0.388  -3.7656  -0.0889  -0.0092
 0NJ  C1   C  CR16  0  -0.380  -2.7005  -0.9850   0.0036
 0NJ  O17  O  O2    0  -0.470  -4.9940  -0.6362  -0.0089
 0NJ  C18  C  CH3   0  -0.438  -6.1237   0.2152  -0.0151
 0NJ  H1   H  HCR6  0   0.289   5.2376  -1.5223   0.0364
 0NJ  H2   H  HCR6  0   0.277   6.2520   0.7422   0.0144
 0NJ  H3   H  HCR6  0   0.269   4.7863   2.7464  -0.0034
 0NJ  H4   H  HCR6  0   0.275   2.3400   2.4777  -0.0074
 0NJ  H5   H  HCR6  0   0.271  -2.0700   2.8627  -0.0326
 0NJ  H6   H  HCR6  0   0.287  -4.3517   1.9987  -0.0337
 0NJ  H7   H  HCR6  0   0.280  -2.8843  -2.0517   0.0150
 0NJ  H8   H  HCH3  0   0.231  -6.1586   0.8552   0.8699
 0NJ  H9   H  HCH3  0   0.231  -6.1587   0.8421  -0.9094
 0NJ  H10  H  HCH3  0   0.262  -6.9961  -0.4333  -0.0107

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
 0NJ  C14  C15  aromatic  1.382  0.020  1.382
 0NJ  C14  C13  aromatic  1.391  0.020  1.391
 0NJ  C15  C10  aromatic  1.400  0.020  1.400
 0NJ  C13  C12  aromatic  1.386  0.020  1.386
 0NJ  C4   C3   aromatic  1.393  0.020  1.393
 0NJ  C4   C5   aromatic  1.381  0.020  1.381
 0NJ  N9   C3   aromatic  1.369  0.020  1.369
 0NJ  N9   C8   aromatic  1.289  0.020  1.289
 0NJ  C10  C8   single    1.462  0.020  1.462
 0NJ  C10  C11  aromatic  1.390  0.020  1.390
 0NJ  C12  C11  aromatic  1.380  0.020  1.380
 0NJ  C3   C2   aromatic  1.405  0.020  1.405
 0NJ  C5   C6   aromatic  1.406  0.020  1.406
 0NJ  C8   S7   aromatic  1.758  0.020  1.758
 0NJ  C11  F16  single    1.343  0.020  1.343
 0NJ  C2   S7   aromatic  1.728  0.020  1.728
 0NJ  C2   C1   aromatic  1.385  0.020  1.385
 0NJ  C6   C1   aromatic  1.392  0.020  1.392
 0NJ  C6   O17  single    1.345  0.020  1.345
 0NJ  O17  C18  single    1.415  0.020  1.415
 0NJ  C12  H1   single    0.930  0.020  1.080
 0NJ  C13  H2   single    0.930  0.020  1.080
 0NJ  C14  H3   single    0.930  0.020  1.080
 0NJ  C15  H4   single    0.930  0.020  1.080
 0NJ  C4   H5   single    0.930  0.020  1.080
 0NJ  C5   H6   single    0.930  0.020  1.080
 0NJ  C1   H7   single    0.930  0.020  1.080
 0NJ  C18  H8   single    0.970  0.020  1.090
 0NJ  C18  H9   single    0.970  0.020  1.090
 0NJ  C18  H10  single    0.970  0.020  1.090

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
 0NJ  C10  C11  C12  123.02  3.000
 0NJ  C12  C11  F16  118.12  3.000
 0NJ  C10  C11  F16  118.85  3.000
 0NJ  H1   C12  C13  121.32  3.000
 0NJ  H1   C12  C11  119.92  3.000
 0NJ  C13  C12  C11  118.76  3.000
 0NJ  H2   C13  C14  120.43  3.000
 0NJ  H2   C13  C12  119.54  3.000
 0NJ  C14  C13  C12  120.03  3.000
 0NJ  H3   C14  C15  119.72  3.000
 0NJ  H3   C14  C13  120.23  3.000
 0NJ  C15  C14  C13  120.05  3.000
 0NJ  H4   C15  C10  118.60  3.000
 0NJ  H4   C15  C14  120.15  3.000
 0NJ  C10  C15  C14  121.25  3.000
 0NJ  C8   C10  C15  119.48  3.000
 0NJ  C8   C10  C11  123.64  3.000
 0NJ  C15  C10  C11  116.88  3.000
 0NJ  N9   C8   S7   114.83  3.000
 0NJ  S7   C8   C10  122.96  3.000
 0NJ  N9   C8   C10  122.21  3.000
 0NJ  C2   S7   C8    89.10  3.000
 0NJ  C1   C2   C3   122.26  3.000
 0NJ  C1   C2   S7   128.63  3.000
 0NJ  C3   C2   S7   109.11  3.000
 0NJ  C3   N9   C8   111.91  3.000
 0NJ  C4   C3   N9   126.06  3.000
 0NJ  N9   C3   C2   115.05  3.000
 0NJ  C4   C3   C2   118.89  3.000
 0NJ  H5   C4   C5   120.23  3.000
 0NJ  H5   C4   C3   120.13  3.000
 0NJ  C5   C4   C3   119.65  3.000
 0NJ  H6   C5   C6   120.82  3.000
 0NJ  H6   C5   C4   118.41  3.000
 0NJ  C6   C5   C4   120.77  3.000
 0NJ  O17  C6   C1   115.91  3.000
 0NJ  O17  C6   C5   123.68  3.000
 0NJ  C1   C6   C5   120.41  3.000
 0NJ  H7   C1   C6   120.30  3.000
 0NJ  H7   C1   C2   121.68  3.000
 0NJ  C6   C1   C2   118.02  3.000
 0NJ  C18  O17  C6   118.98  3.000
 0NJ  H10  C18  H9   108.66  3.000
 0NJ  H10  C18  H8   108.70  3.000
 0NJ  H9   C18  H8   109.02  3.000
 0NJ  H10  C18  O17  106.37  3.000
 0NJ  H9   C18  O17  111.99  3.000
 0NJ  H8   C18  O17  111.99  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
 0NJ  CONST_01  C14  C15  C10  C11    0.00   0.0  0
 0NJ  CONST_02  N9   C8   C10  C11  180.00   0.0  0
 0NJ  CONST_03  S7   C8   C10  C11    0.00   0.0  0
 0NJ  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 0NJ  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 0NJ  CONST_06  C15  C10  C11  C12    0.00   0.0  0
 0NJ  CONST_07  C8   C10  C11  C12  180.00   0.0  0
 0NJ  CONST_08  C10  C15  C14  C13    0.00   0.0  0
 0NJ  CONST_09  C10  C11  C12  C13    0.00   0.0  0
 0NJ  CONST_10  C8   C10  C15  C14  180.00   0.0  0
 0NJ  CONST_11  N9   C8   C10  C15    0.00   0.0  0
 0NJ  CONST_12  S7   C8   C10  C15  180.00   0.0  0
 0NJ  CONST_13  C3   N9   C8   C10  180.00   0.0  0
 0NJ  CONST_14  C2   S7   C8   C10  180.00   0.0  0
 0NJ  CONST_15  C4   C3   N9   C8   180.00   0.0  0
 0NJ  CONST_16  C2   C3   N9   C8     0.00   0.0  0
 0NJ  CONST_17  C3   C2   S7   C8     0.00   0.0  0
 0NJ  CONST_18  C1   C2   S7   C8   180.00   0.0  0
 0NJ  CONST_19  C3   N9   C8   S7     0.00   0.0  0
 0NJ  CONST_20  C4   C3   C2   S7   180.00   0.0  0
 0NJ  CONST_21  N9   C3   C2   S7     0.00   0.0  0
 0NJ  CONST_22  C6   C1   C2   S7   180.00   0.0  0
 0NJ  CONST_23  C5   C4   C3   C2     0.00   0.0  0
 0NJ  CONST_24  N9   C8   S7   C2     0.00   0.0  0
 0NJ  CONST_25  C5   C6   C1   C2     0.00   0.0  0
 0NJ  CONST_26  C5   C4   C3   N9   180.00   0.0  0
 0NJ  CONST_27  C1   C2   C3   N9   180.00   0.0  0
 0NJ  CONST_28  C6   C5   C4   C3     0.00   0.0  0
 0NJ  CONST_29  C6   C1   C2   C3     0.00   0.0  0
 0NJ  CONST_30  C1   C2   C3   C4     0.00   0.0  0
 0NJ  CONST_31  C1   C6   C5   C4     0.00   0.0  0
 0NJ  CONST_32  C15  C10  C11  F16  180.00   0.0  0
 0NJ  CONST_33  C8   C10  C11  F16    0.00   0.0  0
 0NJ  CONST_34  C13  C12  C11  F16  180.00   0.0  0
 0NJ  CONST_35  O17  C6   C1   C2   180.00   0.0  0
 0NJ  CONST_36  O17  C6   C5   C4   180.00   0.0  0
 0NJ  CONST_37  H4   C15  C10  C11  180.00   0.0  0
 0NJ  CONST_38  H2   C13  C12  C11  180.00   0.0  0
 0NJ  CONST_39  H3   C14  C13  C12  180.00   0.0  0
 0NJ  CONST_40  H1   C12  C13  C14  180.00   0.0  0
 0NJ  CONST_41  H7   C1   C2   S7     0.00   0.0  0
 0NJ  CONST_42  H5   C4   C3   C2   180.00   0.0  0
 0NJ  CONST_43  H6   C5   C4   C3   180.00   0.0  0
 0NJ  Var_01    H8   C18  O17  C6   -61.22  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
 0NJ  plan-1  F16  0.020
 0NJ  plan-1  C11  0.020
 0NJ  plan-1  C12  0.020
 0NJ  plan-1  C13  0.020
 0NJ  plan-1  C14  0.020
 0NJ  plan-1  C15  0.020
 0NJ  plan-1  C10  0.020
 0NJ  plan-1  C8   0.020
 0NJ  plan-1  H1   0.020
 0NJ  plan-1  H2   0.020
 0NJ  plan-1  H3   0.020
 0NJ  plan-1  H4   0.020
 0NJ  plan-2  C10  0.020
 0NJ  plan-2  C8   0.020
 0NJ  plan-2  S7   0.020
 0NJ  plan-2  C2   0.020
 0NJ  plan-2  N9   0.020
 0NJ  plan-2  C3   0.020
 0NJ  plan-2  C4   0.020
 0NJ  plan-2  C5   0.020
 0NJ  plan-2  C6   0.020
 0NJ  plan-2  C1   0.020
 0NJ  plan-2  O17  0.020
 0NJ  plan-2  H5   0.020
 0NJ  plan-2  H6   0.020
 0NJ  plan-2  H7   0.020

