# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 11:28:47 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  27  20  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.308  20.7158   0.3734  27.7406
 205  C2    C   CR56  0   0.166  21.2161   0.1169  26.4700
 205  C6    C   CR16  0  -0.264  21.5318   0.0716  28.8154
 205  C5    C   CR6   0  -0.103  22.8169  -0.4719  28.6388
 205  C4    C   CR16  0  -0.353  23.3241  -0.7312  27.3672
 205  C3    C   CR56  0   0.375  22.4895  -0.4217  26.3193
 205  C11   C   CR6   0  -0.110  21.4982   1.0245  22.1939
 205  C10   C   CR6   0   0.158  21.5194  -0.1492  22.9453
 205  C8    C   CR5   0   0.463  21.5783  -0.1140  24.4100
 205  C12   C   CR16  0  -0.185  21.4360   0.9928  20.8109
 205  C14   C   CR16  0  -0.186  21.4137  -1.4178  20.8821
 205  C13   C   CR16  0  -0.269  21.3948  -0.2321  20.1646
 205  C15   C   CR6   0  -0.106  21.4769  -1.3642  22.2632
 205  C18   C   C     0   0.544  23.6934  -0.7928  29.7937
 205  O19   O   OH1   0  -0.592  23.1335  -0.5207  30.9625
 205  O20   O   O     0  -0.437  24.8036  -1.2546  29.6814
 205  O17   O   O     0  -0.419  22.7110  -0.5611  24.9900
 205  N17   N   N     0  -0.400  20.6680   0.2966  25.2160
 205  CL16  CL  CL    0  -0.096  21.4697  -2.8352  23.1652
 205  H1    H   HCR6  0   0.278  19.7301   0.7928  27.8866
 205  H6    H   HCR6  0   0.277  21.1613   0.2636  29.8119
 205  H4    H   HCR6  0   0.291  24.3099  -1.1490  27.2177
 205  H12   H   HCR6  0   0.297  21.4234   1.9132  20.2446
 205  H14   H   HCR6  0   0.297  21.3744  -2.3706  20.3735
 205  H13   H   HCR6  0   0.290  21.3467  -0.2636  19.0850
 205  H19   H   HOH1  0   0.490  23.7451  -0.7390  31.6815
 205  CL17  CL  CL    0  -0.096  21.5783   2.5513  22.9912

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  1.389  0.020  1.389
 205  C1   C6    aromatic  1.383  0.020  1.383
 205  C1   H1    single    0.930  0.020  1.080
 205  C2   C3    aromatic  1.391  0.020  1.391
 205  C2   N17   aromatic  1.380  0.020  1.380
 205  C6   C5    aromatic  1.406  0.020  1.406
 205  C6   H6    single    0.930  0.020  1.080
 205  C5   C4    aromatic  1.393  0.020  1.393
 205  C5   C18   single    1.485  0.020  1.485
 205  C4   C3    aromatic  1.375  0.020  1.375
 205  C4   H4    single    0.930  0.020  1.080
 205  C3   O17   aromatic  1.355  0.020  1.355
 205  C11  C10   aromatic  1.394  0.020  1.394
 205  C11  C12   aromatic  1.385  0.020  1.385
 205  C11  CL17  single    1.724  0.020  1.724
 205  C10  C8    single    1.466  0.020  1.466
 205  C10  C15   aromatic  1.394  0.020  1.394
 205  C8   O17   aromatic  1.349  0.020  1.349
 205  C8   N17   aromatic  1.283  0.020  1.283
 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   single    1.324  0.020  1.324
 205  C18  O20   double    1.208  0.020  1.208
 205  O19  H19   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
 205  H1    C1   C6   121.18  3.000
 205  H1    C1   C2   121.56  3.000
 205  C6    C1   C2   117.26  3.000
 205  N17   C2   C3   108.39  3.000
 205  N17   C2   C1   131.59  3.000
 205  C3    C2   C1   120.02  3.000
 205  H6    C6   C5   119.86  3.000
 205  H6    C6   C1   118.41  3.000
 205  C5    C6   C1   121.74  3.000
 205  C18   C5   C4   117.05  3.000
 205  C18   C5   C6   121.68  3.000
 205  C4    C5   C6   121.27  3.000
 205  H4    C4   C3   122.35  3.000
 205  H4    C4   C5   122.01  3.000
 205  C3    C4   C5   115.65  3.000
 205  O17   C3   C4   128.71  3.000
 205  O17   C3   C2   107.21  3.000
 205  C4    C3   C2   124.07  3.000
 205  CL17  C11  C12  118.96  3.000
 205  CL17  C11  C10  119.71  3.000
 205  C12   C11  C10  121.32  3.000
 205  C15   C10  C8   120.72  3.000
 205  C15   C10  C11  118.01  3.000
 205  C8    C10  C11  121.26  3.000
 205  N17   C8   O17  115.58  3.000
 205  N17   C8   C10  127.33  3.000
 205  O17   C8   C10  117.09  3.000
 205  H12   C12  C13  120.54  3.000
 205  H12   C12  C11  120.29  3.000
 205  C13   C12  C11  119.17  3.000
 205  H14   C14  C15  120.38  3.000
 205  H14   C14  C13  120.66  3.000
 205  C15   C14  C13  118.96  3.000
 205  H13   C13  C14  119.52  3.000
 205  H13   C13  C12  119.53  3.000
 205  C14   C13  C12  120.95  3.000
 205  CL16  C15  C14  119.25  3.000
 205  CL16  C15  C10  119.16  3.000
 205  C14   C15  C10  121.58  3.000
 205  O20   C18  O19  123.33  3.000
 205  O20   C18  C5   123.57  3.000
 205  O19   C18  C5   113.11  3.000
 205  H19   O19  C18  109.98  3.000
 205  C8    O17  C3   104.51  3.000
 205  C8    N17  C2   104.31  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  CONST_46  H19   O19  C18  C5   180.00   0.0  0
 205  Var_01    O19   C18  C5   C6     0.32  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
 205  plan-3  H19   0.020

