# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:25:56 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(oc2c1)c3c(Cl)cccc3Cl
#
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
 205  205  '2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid'  ligand  26  20  .  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_205
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
 205  C1    C   CR16   0  -0.316  20.7485   0.3538  27.7452
 205  C2    C   CR56   0   0.144  21.2407   0.0968  26.4704
 205  C6    C   CR16   0  -0.293  21.5643   0.0251  28.8140
 205  C5    C   CR6    0  -0.117  22.8393  -0.5423  28.6464
 205  C4    C   CR16   0  -0.395  23.3311  -0.7982  27.3703
 205  C3    C   CR56   0   0.369  22.5023  -0.4656  26.3201
 205  C11   C   CR6    0  -0.113  21.5364   1.0194  22.1932
 205  C10   C   CR6    0   0.159  21.5415  -0.1565  22.9418
 205  C8    C   CR5    0   0.454  21.5996  -0.1288  24.4072
 205  C12   C   CR16   0  -0.185  21.4753   0.9949  20.8098
 205  C14   C   CR16   0  -0.187  21.4239  -1.4146  20.8707
 205  C13   C   CR16   0  -0.271  21.4204  -0.2263  20.1576
 205  C15   C   CR6    0  -0.109  21.4851  -1.3671  22.2523
 205  C18   C   C      0   0.410  23.6940  -0.8824  29.8645
 205  O19   O   OC    -1  -0.589  23.1948  -0.6422  30.9794
 205  O20   O   O      0  -0.590  24.8162  -1.3710  29.6348
 205  O17   O   O      0  -0.427  22.7225  -0.6021  24.9865
 205  N17   N   N      0  -0.406  20.6972   0.2953  25.2135
 205  CL16  CL  CL     0  -0.098  21.4560  -2.8439  23.1454
 205  H1    H   HCR6   0   0.262  19.7708   0.7924  27.8947
 205  H6    H   HCR6   0   0.252  21.2151   0.2098  29.8204
 205  H4    H   HCR6   0   0.267  24.3094  -1.2340  27.2221
 205  H12   H   HCR6   0   0.295  21.4755   1.9178  20.2475
 205  H14   H   HCR6   0   0.295  21.3737  -2.3650  20.3584
 205  H13   H   HCR6   0   0.289  21.3734  -0.2525  19.0778
 205  CL17  CL  CL     0  -0.099  21.6350   2.5438  22.9944

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
 205  C1   C2    aromatic  1.390  0.020  1.390
 205  C1   C6    aromatic  1.384  0.020  1.384
 205  C1   H1    single    0.930  0.020  1.080
 205  C2   C3    aromatic  1.389  0.020  1.389
 205  C2   N17   aromatic  1.384  0.020  1.384
 205  C6   C5    aromatic  1.406  0.020  1.406
 205  C6   H6    single    0.930  0.020  1.080
 205  C5   C4    aromatic  1.391  0.020  1.391
 205  C5   C18   single    1.526  0.020  1.526
 205  C4   C3    aromatic  1.379  0.020  1.379
 205  C4   H4    single    0.930  0.020  1.080
 205  C3   O17   aromatic  1.359  0.020  1.359
 205  C11  C10   aromatic  1.394  0.020  1.394
 205  C11  C12   aromatic  1.385  0.020  1.385
 205  C11  CL17  single    1.725  0.020  1.725
 205  C10  C8    single    1.467  0.020  1.467
 205  C10  C15   aromatic  1.394  0.020  1.394
 205  C8   O17   aromatic  1.349  0.020  1.349
 205  C8   N17   aromatic  1.282  0.020  1.282
 205  C12  C13   aromatic  1.386  0.020  1.386
 205  C12  H12   single    0.930  0.020  1.080
 205  C14  C13   aromatic  1.386  0.020  1.386
 205  C14  C15   aromatic  1.384  0.020  1.384
 205  C14  H14   single    0.930  0.020  1.080
 205  C13  H13   single    0.930  0.020  1.080
 205  C15  CL16  single    1.726  0.020  1.726
 205  C18  O19   deloc     1.245  0.020  1.245
 205  C18  O20   deloc     1.245  0.020  1.245

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
 205  H1    C1   C6   121.48  3.000
 205  H1    C1   C2   121.43  3.000
 205  C6    C1   C2   117.09  3.000
 205  N17   C2   C3   108.45  3.000
 205  N17   C2   C1   131.85  3.000
 205  C3    C2   C1   119.70  3.000
 205  H6    C6   C5   118.22  3.000
 205  H6    C6   C1   119.20  3.000
 205  C5    C6   C1   122.58  3.000
 205  C18   C5   C4   119.54  3.000
 205  C18   C5   C6   120.18  3.000
 205  C4    C5   C6   120.28  3.000
 205  H4    C4   C3   122.47  3.000
 205  H4    C4   C5   121.32  3.000
 205  C3    C4   C5   116.22  3.000
 205  O17   C3   C4   128.77  3.000
 205  O17   C3   C2   107.10  3.000
 205  C4    C3   C2   124.14  3.000
 205  CL17  C11  C12  118.83  3.000
 205  CL17  C11  C10  119.72  3.000
 205  C12   C11  C10  121.44  3.000
 205  C15   C10  C8   120.80  3.000
 205  C15   C10  C11  117.82  3.000
 205  C8    C10  C11  121.38  3.000
 205  N17   C8   O17  115.58  3.000
 205  N17   C8   C10  127.34  3.000
 205  O17   C8   C10  117.08  3.000
 205  H12   C12  C13  120.52  3.000
 205  H12   C12  C11  120.30  3.000
 205  C13   C12  C11  119.18  3.000
 205  H14   C14  C15  120.37  3.000
 205  H14   C14  C13  120.66  3.000
 205  C15   C14  C13  118.97  3.000
 205  H13   C13  C14  119.55  3.000
 205  H13   C13  C12  119.56  3.000
 205  C14   C13  C12  120.89  3.000
 205  CL16  C15  C14  119.11  3.000
 205  CL16  C15  C10  119.19  3.000
 205  C14   C15  C10  121.69  3.000
 205  O20   C18  O19  127.03  3.000
 205  O20   C18  C5   116.41  3.000
 205  O19   C18  C5   116.56  3.000
 205  C8    O17  C3   104.55  3.000
 205  C8    N17  C2   104.32  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
 205  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 205  CONST_02  O17   C3   C2   C1   180.00   0.0  0
 205  CONST_03  C8    N17  C2   C1   180.00   0.0  0
 205  CONST_04  C4    C5   C6   C1     0.00   0.0  0
 205  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 205  CONST_06  C5    C4   C3   C2     0.00   0.0  0
 205  CONST_07  C8    O17  C3   C2     0.00   0.0  0
 205  CONST_08  C10   C8   N17  C2   180.00   0.0  0
 205  CONST_09  O17   C8   N17  C2     0.00   0.0  0
 205  CONST_10  C3    C2   C1   C6     0.00   0.0  0
 205  CONST_11  N17   C2   C1   C6   180.00   0.0  0
 205  CONST_12  C3    C4   C5   C6     0.00   0.0  0
 205  CONST_13  O17   C3   C4   C5   180.00   0.0  0
 205  CONST_14  N17   C2   C3   C4   180.00   0.0  0
 205  CONST_15  C8    O17  C3   C4   180.00   0.0  0
 205  CONST_16  C8    N17  C2   C3     0.00   0.0  0
 205  CONST_17  C10   C8   O17  C3   180.00   0.0  0
 205  CONST_18  N17   C8   O17  C3     0.00   0.0  0
 205  CONST_21  C14   C15  C10  C11    0.00   0.0  0
 205  CONST_22  C14   C13  C12  C11    0.00   0.0  0
 205  CONST_23  C13   C12  C11  C10    0.00   0.0  0
 205  CONST_24  C13   C14  C15  C10    0.00   0.0  0
 205  CONST_25  C12   C11  C10  C8   180.00   0.0  0
 205  CONST_26  C14   C15  C10  C8   180.00   0.0  0
 205  CONST_27  C15   C10  C11  C12    0.00   0.0  0
 205  CONST_28  C15   C14  C13  C12    0.00   0.0  0
 205  CONST_31  N17   C2   C3   O17    0.00   0.0  0
 205  CONST_32  C18   C5   C6   C1   180.00   0.0  0
 205  CONST_33  C18   C5   C4   C3   180.00   0.0  0
 205  CONST_34  CL16  C15  C10  C11  180.00   0.0  0
 205  CONST_35  CL17  C11  C10  C8     0.00   0.0  0
 205  CONST_36  CL16  C15  C10  C8     0.00   0.0  0
 205  CONST_37  CL17  C11  C12  C13  180.00   0.0  0
 205  CONST_38  CL16  C15  C14  C13  180.00   0.0  0
 205  CONST_39  CL17  C11  C10  C15  180.00   0.0  0
 205  CONST_40  H6    C6   C1   C2   180.00   0.0  0
 205  CONST_41  H4    C4   C3   C2   180.00   0.0  0
 205  CONST_42  H1    C1   C6   C5   180.00   0.0  0
 205  CONST_43  H13   C13  C12  C11  180.00   0.0  0
 205  CONST_44  H12   C12  C11  C10  180.00   0.0  0
 205  CONST_45  H14   C14  C15  C10  180.00   0.0  0
 205  Var_01    O19   C18  C5   C6     0.65  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
 205  plan-1  C11   0.020
 205  plan-1  C10   0.020
 205  plan-1  C8    0.020
 205  plan-1  C12   0.020
 205  plan-1  C14   0.020
 205  plan-1  C13   0.020
 205  plan-1  C15   0.020
 205  plan-1  CL16  0.020
 205  plan-1  H12   0.020
 205  plan-1  H14   0.020
 205  plan-1  H13   0.020
 205  plan-1  CL17  0.020
 205  plan-2  C1    0.020
 205  plan-2  C2    0.020
 205  plan-2  C6    0.020
 205  plan-2  C5    0.020
 205  plan-2  C4    0.020
 205  plan-2  C3    0.020
 205  plan-2  C10   0.020
 205  plan-2  C8    0.020
 205  plan-2  C18   0.020
 205  plan-2  O17   0.020
 205  plan-2  N17   0.020
 205  plan-2  H1    0.020
 205  plan-2  H6    0.020
 205  plan-2  H4    0.020
 205  plan-3  C5    0.020
 205  plan-3  C18   0.020
 205  plan-3  O19   0.020
 205  plan-3  O20   0.020

