# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:48:13 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(CC(=O)Nc2ccon2)c1
#
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
 H0G  H0G  2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide  ligand  28  16  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H0G
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
 H0G  N1   N  NH1   0  -0.728  -1.7411  -0.4955  -0.6836
 H0G  C4   C  CR16  0  -0.228   3.7651  -1.0059   1.3266
 H0G  C5   C  CR16  0  -0.325   2.5221  -1.4237   0.8706
 H0G  C6   C  CR6   0   0.169   1.9155  -0.7694  -0.1948
 H0G  C7   C  CH2   0  -0.705   0.5640  -1.1927  -0.6879
 H0G  C8   C  C     0   0.566  -0.5618  -0.4464   0.0008
 H0G  C10  C  CR15  0  -0.480  -3.2704   0.7525   0.9127
 H0G  C2   C  CR6   0   0.115   3.8185   0.7355  -0.3473
 H0G  C3   C  CR16  0  -0.312   4.4074   0.0658   0.7242
 H0G  C9   C  CR5   0   0.502  -2.9412   0.0417  -0.2746
 H0G  C11  C  CR15  0   0.107  -4.5842   1.0131   0.7422
 H0G  O1   O  O     0  -0.315  -5.0120   0.5204  -0.4155
 H0G  N2   N  N     0  -0.216  -3.9781  -0.0917  -1.0574
 H0G  O2   O  O     0  -0.440  -0.4375   0.1166   1.0666
 H0G  C12  C  CR16  0  -0.347   2.5715   0.3040  -0.7903
 H0G  H1   H  HNH1  0   0.422  -1.7536  -0.9689  -1.5757
 H0G  H2   H  HCR6  0   0.252   4.2358  -1.5188   2.1557
 H0G  H3   H  HCR6  0   0.248   2.0250  -2.2621   1.3436
 H0G  H4   H  HCH2  0   0.293   0.4858  -1.0625  -1.7697
 H0G  H5   H  HCH2  0   0.312   0.4036  -2.2589  -0.4983
 H0G  H6   H  HCR5  0   0.295  -2.6441   1.0229   1.7412
 H0G  H7   H  HCH3  0   0.248   5.2744   1.5033  -1.7280
 H0G  H8   H  HCH3  0   0.243   3.8345   2.5012  -1.5835
 H0G  H9   H  HCH3  0   0.244   5.0491   2.5036  -0.3041
 H0G  H10  H  HCR6  0   0.247   5.3781   0.3833   1.0869
 H0G  H11  H  HCR5  0   0.311  -5.3098   1.5268   1.3534
 H0G  H12  H  HCR6  0   0.242   2.0996   0.8180  -1.6216
 H0G  C1   C  CH3   0  -0.724   4.5266   1.8735  -1.0237

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
 H0G  O2   C8   double    1.212  0.020  1.212
 H0G  C10  C11  aromatic  1.350  0.020  1.350
 H0G  C10  C9   aromatic  1.422  0.020  1.422
 H0G  C11  O1   aromatic  1.329  0.020  1.329
 H0G  C8   C7   single    1.516  0.020  1.516
 H0G  C8   N1   single    1.364  0.020  1.364
 H0G  C7   C6   single    1.500  0.020  1.500
 H0G  C9   N1   single    1.377  0.020  1.377
 H0G  C9   N2   aromatic  1.306  0.020  1.306
 H0G  O1   N2   aromatic  1.362  0.020  1.362
 H0G  C5   C6   aromatic  1.390  0.020  1.390
 H0G  C5   C4   aromatic  1.388  0.020  1.388
 H0G  C6   C12  aromatic  1.392  0.020  1.392
 H0G  C4   C3   aromatic  1.387  0.020  1.387
 H0G  C12  C2   aromatic  1.392  0.020  1.392
 H0G  C3   C2   aromatic  1.394  0.020  1.394
 H0G  C2   C1   single    1.501  0.020  1.501
 H0G  N1   H1   single    0.860  0.020  1.020
 H0G  C4   H2   single    0.930  0.020  1.080
 H0G  C5   H3   single    0.930  0.020  1.080
 H0G  C7   H4   single    0.970  0.020  1.090
 H0G  C7   H5   single    0.970  0.020  1.090
 H0G  C10  H6   single    0.930  0.020  1.080
 H0G  C1   H7   single    0.970  0.020  1.090
 H0G  C1   H8   single    0.970  0.020  1.090
 H0G  C1   H9   single    0.970  0.020  1.090
 H0G  C3   H10  single    0.930  0.020  1.080
 H0G  C11  H11  single    0.930  0.020  1.080
 H0G  C12  H12  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
 H0G  H1   N1   C9   115.74  3.000
 H0G  H1   N1   C8   118.08  3.000
 H0G  C9   N1   C8   126.18  3.000
 H0G  H2   C4   C3   119.82  3.000
 H0G  H2   C4   C5   119.88  3.000
 H0G  C3   C4   C5   120.29  3.000
 H0G  H3   C5   C6   119.92  3.000
 H0G  H3   C5   C4   120.02  3.000
 H0G  C6   C5   C4   120.06  3.000
 H0G  C12  C6   C7   120.12  3.000
 H0G  C12  C6   C5   119.04  3.000
 H0G  C7   C6   C5   120.83  3.000
 H0G  H5   C7   H4   106.08  3.000
 H0G  H5   C7   C8   106.97  3.000
 H0G  H4   C7   C8   109.75  3.000
 H0G  H5   C7   C6   110.49  3.000
 H0G  H4   C7   C6   110.89  3.000
 H0G  C8   C7   C6   112.39  3.000
 H0G  O2   C8   C7   123.50  3.000
 H0G  C7   C8   N1   113.34  3.000
 H0G  O2   C8   N1   123.14  3.000
 H0G  H6   C10  C11  128.07  3.000
 H0G  H6   C10  C9   129.44  3.000
 H0G  C11  C10  C9   102.49  3.000
 H0G  C12  C2   C3   118.30  3.000
 H0G  C3   C2   C1   120.75  3.000
 H0G  C12  C2   C1   120.94  3.000
 H0G  H10  C3   C2   119.66  3.000
 H0G  H10  C3   C4   119.71  3.000
 H0G  C2   C3   C4   120.63  3.000
 H0G  N2   C9   C10  111.57  3.000
 H0G  N2   C9   N1   118.30  3.000
 H0G  C10  C9   N1   130.13  3.000
 H0G  H11  C11  O1   116.97  3.000
 H0G  H11  C11  C10  132.44  3.000
 H0G  O1   C11  C10  110.59  3.000
 H0G  N2   O1   C11  109.44  3.000
 H0G  O1   N2   C9   105.92  3.000
 H0G  H12  C12  C2   119.12  3.000
 H0G  H12  C12  C6   119.20  3.000
 H0G  C2   C12  C6   121.68  3.000
 H0G  H9   C1   H8   108.10  3.000
 H0G  H9   C1   H7   107.07  3.000
 H0G  H8   C1   H7   107.40  3.000
 H0G  H9   C1   C2   111.52  3.000
 H0G  H8   C1   C2   111.64  3.000
 H0G  H7   C1   C2   110.90  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
 H0G  CONST_01  C12  C6   C5   C4     0.00   0.0  0
 H0G  CONST_02  C12  C2   C3   C4     0.00   0.0  0
 H0G  CONST_03  C2   C12  C6   C5     0.00   0.0  0
 H0G  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 H0G  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 H0G  CONST_06  C3   C2   C12  C6     0.00   0.0  0
 H0G  CONST_07  N2   O1   C11  C10    0.00   0.0  0
 H0G  CONST_08  O1   N2   C9   C10    0.00   0.0  0
 H0G  CONST_09  O1   C11  C10  C9     0.00   0.0  0
 H0G  CONST_10  C11  O1   N2   C9     0.00   0.0  0
 H0G  CONST_11  N2   C9   C10  C11    0.00   0.0  0
 H0G  CONST_12  C11  C10  C9   N1   180.00   0.0  0
 H0G  CONST_13  O1   N2   C9   N1   180.00   0.0  0
 H0G  CONST_14  C7   C6   C5   C4   180.00   0.0  0
 H0G  CONST_15  C1   C2   C3   C4   180.00   0.0  0
 H0G  CONST_16  C1   C2   C12  C6   180.00   0.0  0
 H0G  CONST_17  C2   C12  C6   C7   180.00   0.0  0
 H0G  CONST_18  H12  C12  C6   C5   180.00   0.0  0
 H0G  CONST_19  H10  C3   C4   C5   180.00   0.0  0
 H0G  CONST_20  H2   C4   C5   C6   180.00   0.0  0
 H0G  CONST_21  H3   C5   C4   C3   180.00   0.0  0
 H0G  CONST_22  H11  C11  C10  C9   180.00   0.0  0
 H0G  CONST_23  H6   C10  C11  O1   180.00   0.0  0
 H0G  CONST_24  C10  C9   N1   C8     0.00   0.0  0
 H0G  CONST_25  N2   C9   N1   C8   180.00   0.0  0
 H0G  CONST_26  H1   N1   C9   C10  180.00   0.0  0
 H0G  CONST_27  C9   N1   C8   C7   180.00   0.0  0
 H0G  CONST_28  O2   C8   N1   C9     0.00   0.0  0
 H0G  Var_01    C8   C7   C6   C5    90.89  30.0  2
 H0G  Var_02    H7   C1   C2   C3    80.05  30.0  2
 H0G  Var_03    C6   C7   C8   N1   161.09  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
 H0G  plan-1  N1   0.020
 H0G  plan-1  C10  0.020
 H0G  plan-1  C9   0.020
 H0G  plan-1  C11  0.020
 H0G  plan-1  O1   0.020
 H0G  plan-1  N2   0.020
 H0G  plan-1  H6   0.020
 H0G  plan-1  H11  0.020
 H0G  plan-2  C4   0.020
 H0G  plan-2  C5   0.020
 H0G  plan-2  C6   0.020
 H0G  plan-2  C7   0.020
 H0G  plan-2  C2   0.020
 H0G  plan-2  C3   0.020
 H0G  plan-2  C12  0.020
 H0G  plan-2  H2   0.020
 H0G  plan-2  H3   0.020
 H0G  plan-2  H10  0.020
 H0G  plan-2  H12  0.020
 H0G  plan-2  C1   0.020
 H0G  plan-3  N1   0.020
 H0G  plan-3  C7   0.020
 H0G  plan-3  C8   0.020
 H0G  plan-3  C9   0.020
 H0G  plan-3  O2   0.020
 H0G  plan-3  H1   0.020

