# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:46:39 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-chloro-N-(1,2-oxazol-3-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)C(=O)Nc2ccon2
#
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
 WMY  WMY  3-chloro-N-(1,2-oxazol-3-yl)benzamide  ligand  22  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WMY
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
 WMY  C13  C   CR15  0   0.120  -27.3144  22.5852   0.2213
 WMY  C02  C   CR6   0  -0.022  -34.3044  22.2562  -2.7740
 WMY  C03  C   CR16  0  -0.206  -35.4738  21.8960  -2.1238
 WMY  C04  C   CR16  0  -0.247  -35.4652  21.7839  -0.7405
 WMY  C05  C   CR16  0  -0.254  -34.3081  22.0312  -0.0207
 WMY  C06  C   CR6   0  -0.059  -33.1340  22.3721  -0.6867
 WMY  C07  C   CR16  0  -0.250  -33.1324  22.4915  -2.0739
 WMY  C08  C   C     0   0.535  -31.9166  22.6460   0.1338
 WMY  C11  C   CR5   0   0.518  -29.4701  22.5666   0.0357
 WMY  C12  C   CR15  0  -0.515  -28.2751  22.1943  -0.6390
 WMY  N10  N   NH1   0  -0.742  -30.7317  22.3655  -0.4819
 WMY  N15  N   N     0  -0.195  -29.2249  23.1244   1.1899
 WMY  O09  O   O     0  -0.427  -31.9917  23.0742   1.2654
 WMY  O14  O   O     0  -0.320  -27.8614  23.1349   1.3009
 WMY  H1   H   HCR5  0   0.315  -26.2373  22.5334   0.1888
 WMY  H2   H   HCR6  0   0.290  -36.3795  21.7086  -2.6840
 WMY  H3   H   HCR6  0   0.279  -36.3731  21.5020  -0.2251
 WMY  H4   H   HCR6  0   0.273  -34.3152  21.9478   1.0572
 WMY  H5   H   HCR6  0   0.289  -32.2441  22.7933  -2.6134
 WMY  H6   H   HCR5  0   0.297  -28.1699  21.7184  -1.5990
 WMY  H7   H   HNH1  0   0.437  -30.7549  21.8994  -1.3757
 WMY  CL1  CL  CL    0  -0.115  -34.3050  22.4246  -4.4967

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
 WMY  CL1  C02  single    1.731  0.020  1.731
 WMY  C02  C03  aromatic  1.386  0.020  1.386
 WMY  C02  C07  aromatic  1.385  0.020  1.385
 WMY  C03  C04  aromatic  1.388  0.020  1.388
 WMY  C07  C06  aromatic  1.392  0.020  1.392
 WMY  C04  C05  aromatic  1.385  0.020  1.385
 WMY  C06  C05  aromatic  1.392  0.020  1.392
 WMY  C06  C08  single    1.493  0.020  1.493
 WMY  N10  C11  single    1.378  0.020  1.378
 WMY  N10  C08  single    1.364  0.020  1.364
 WMY  C12  C11  aromatic  1.422  0.020  1.422
 WMY  C12  C13  aromatic  1.348  0.020  1.348
 WMY  C11  N15  aromatic  1.305  0.020  1.305
 WMY  C08  O09  double    1.212  0.020  1.212
 WMY  C13  O14  aromatic  1.329  0.020  1.329
 WMY  N15  O14  aromatic  1.368  0.020  1.368
 WMY  C13  H1   single    0.930  0.020  1.080
 WMY  C03  H2   single    0.930  0.020  1.080
 WMY  C04  H3   single    0.930  0.020  1.080
 WMY  C05  H4   single    0.930  0.020  1.080
 WMY  C07  H5   single    0.930  0.020  1.080
 WMY  C12  H6   single    0.930  0.020  1.080
 WMY  N10  H7   single    0.860  0.020  1.020

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
 WMY  H1   C13  O14  117.08  3.000
 WMY  H1   C13  C12  132.73  3.000
 WMY  O14  C13  C12  110.19  3.000
 WMY  CL1  C02  C07  119.13  3.000
 WMY  C07  C02  C03  121.40  3.000
 WMY  CL1  C02  C03  119.48  3.000
 WMY  H2   C03  C04  120.50  3.000
 WMY  H2   C03  C02  120.58  3.000
 WMY  C04  C03  C02  118.91  3.000
 WMY  H3   C04  C05  120.02  3.000
 WMY  H3   C04  C03  119.40  3.000
 WMY  C05  C04  C03  120.58  3.000
 WMY  H4   C05  C06  120.08  3.000
 WMY  H4   C05  C04  119.93  3.000
 WMY  C06  C05  C04  119.98  3.000
 WMY  C08  C06  C07  122.06  3.000
 WMY  C08  C06  C05  118.01  3.000
 WMY  C07  C06  C05  119.90  3.000
 WMY  H5   C07  C06  121.43  3.000
 WMY  H5   C07  C02  119.33  3.000
 WMY  C06  C07  C02  119.21  3.000
 WMY  O09  C08  N10  123.21  3.000
 WMY  O09  C08  C06  121.82  3.000
 WMY  N10  C08  C06  114.98  3.000
 WMY  N15  C11  N10  124.50  3.000
 WMY  N15  C11  C12  111.93  3.000
 WMY  N10  C11  C12  123.57  3.000
 WMY  H6   C12  C11  128.38  3.000
 WMY  H6   C12  C13  128.89  3.000
 WMY  C11  C12  C13  102.73  3.000
 WMY  H7   N10  C11  114.92  3.000
 WMY  H7   N10  C08  118.36  3.000
 WMY  C11  N10  C08  126.54  3.000
 WMY  O14  N15  C11  105.21  3.000
 WMY  N15  O14  C13  109.94  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
 WMY  CONST_01  N15  C11  C12  C13    0.00   0.0  0
 WMY  CONST_02  C11  N15  O14  C13    0.00   0.0  0
 WMY  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 WMY  CONST_04  C05  C06  C07  C02    0.00   0.0  0
 WMY  CONST_05  C06  C07  C02  C03    0.00   0.0  0
 WMY  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 WMY  CONST_07  C07  C02  C03  C04    0.00   0.0  0
 WMY  CONST_08  C07  C06  C05  C04    0.00   0.0  0
 WMY  CONST_09  O14  C13  C12  C11    0.00   0.0  0
 WMY  CONST_10  O14  N15  C11  C12    0.00   0.0  0
 WMY  CONST_11  N15  O14  C13  C12    0.00   0.0  0
 WMY  CONST_12  N10  C11  C12  C13  180.00   0.0  0
 WMY  CONST_13  C08  C06  C07  C02  180.00   0.0  0
 WMY  CONST_14  CL1  C02  C03  C04  180.00   0.0  0
 WMY  CONST_15  C08  C06  C05  C04  180.00   0.0  0
 WMY  CONST_16  CL1  C02  C07  C06  180.00   0.0  0
 WMY  CONST_17  O14  N15  C11  N10  180.00   0.0  0
 WMY  CONST_18  H3   C04  C03  C02  180.00   0.0  0
 WMY  CONST_19  H5   C07  C02  C03  180.00   0.0  0
 WMY  CONST_20  H4   C05  C04  C03  180.00   0.0  0
 WMY  CONST_21  H2   C03  C04  C05  180.00   0.0  0
 WMY  CONST_22  H1   C13  C12  C11  180.00   0.0  0
 WMY  CONST_23  H6   C12  C11  N15  180.00   0.0  0
 WMY  CONST_24  C11  N10  C08  C06  180.00   0.0  0
 WMY  CONST_25  C12  C11  N10  C08  180.00   0.0  0
 WMY  CONST_26  N15  C11  N10  C08    0.00   0.0  0
 WMY  CONST_27  H7   N10  C11  C12    0.00   0.0  0
 WMY  CONST_28  O09  C08  N10  C11    0.00   0.0  0
 WMY  Var_01    N10  C08  C06  C05  150.94  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
 WMY  plan-1  C13  0.020
 WMY  plan-1  C11  0.020
 WMY  plan-1  C12  0.020
 WMY  plan-1  N10  0.020
 WMY  plan-1  N15  0.020
 WMY  plan-1  O14  0.020
 WMY  plan-1  H1   0.020
 WMY  plan-1  H6   0.020
 WMY  plan-2  C02  0.020
 WMY  plan-2  C03  0.020
 WMY  plan-2  C04  0.020
 WMY  plan-2  C05  0.020
 WMY  plan-2  C06  0.020
 WMY  plan-2  C07  0.020
 WMY  plan-2  C08  0.020
 WMY  plan-2  H2   0.020
 WMY  plan-2  H3   0.020
 WMY  plan-2  H4   0.020
 WMY  plan-2  H5   0.020
 WMY  plan-2  CL1  0.020
 WMY  plan-3  C06  0.020
 WMY  plan-3  C08  0.020
 WMY  plan-3  C11  0.020
 WMY  plan-3  N10  0.020
 WMY  plan-3  O09  0.020
 WMY  plan-3  H7   0.020

