# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:05:41 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(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
 H47  H47  2-(3-methoxyphenyl)-N-(1,2-oxazol-3-yl)acetamide  ligand  29  17  .  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_H47
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
 H47  N1   N  NH1   0  -0.727  -2.1703  -0.4832  -0.6581
 H47  C4   C  CR16  0  -0.230   3.2037  -1.3382   1.4728
 H47  C5   C  CR16  0  -0.323   1.9520  -1.6199   0.9548
 H47  C6   C  CR6   0   0.165   1.4858  -0.9087  -0.1496
 H47  C7   C  CH2   0  -0.704   0.1272  -1.1911  -0.7161
 H47  C8   C  C     0   0.565  -0.9684  -0.4114  -0.0157
 H47  C10  C  CR15  0  -0.480  -3.6376   0.8474   0.9291
 H47  C1   C  CH3   0  -0.436   5.5266   1.6568  -0.3333
 H47  C2   C  CR6   0   0.397   3.5458   0.3582  -0.1916
 H47  C3   C  CR16  0  -0.395   4.0097  -0.3530   0.9117
 H47  C9   C  CR5   0   0.502  -3.3532   0.0790  -0.2337
 H47  C11  C  CR15  0   0.107  -4.9560   1.1051   0.7936
 H47  O2   O  O     0  -0.315  -5.4266   0.5595  -0.3229
 H47  N2   N  N     0  -0.217  -4.4180  -0.0870  -0.9716
 H47  O3   O  O     0  -0.439  -0.8049   0.2000   1.0172
 H47  C12  C  CR16  0  -0.391   2.2824   0.0735  -0.7149
 H47  H1   H  HNH1  0   0.423  -2.2175  -1.0059  -1.5214
 H47  H2   H  HCR6  0   0.258   3.5707  -1.8908   2.3282
 H47  H3   H  HCR6  0   0.247   1.3381  -2.3924   1.4006
 H47  H4   H  HCH2  0   0.300   0.0954  -0.9717  -1.7863
 H47  H5   H  HCH2  0   0.311  -0.1142  -2.2546  -0.6192
 H47  H6   H  HCR5  0   0.294  -2.9818   1.1534   1.7215
 H47  H7   H  HCH3  0   0.259   5.9081   2.4448  -0.9778
 H47  H8   H  HCH3  0   0.228   5.4947   2.0282   0.6943
 H47  H9   H  HCH3  0   0.228   6.2094   0.8044  -0.3775
 H47  H10  H  HCR6  0   0.278   4.9840  -0.1618   1.3402
 H47  H11  H  HCR5  0   0.311  -5.6581   1.6500   1.4055
 H47  H12  H  HCR6  0   0.256   1.9317   0.6305  -1.5765
 H47  O1   O  O2    0  -0.473   4.2394   1.3292  -0.8168

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
 H47  O3   C8   double    1.211  0.020  1.211
 H47  C10  C11  aromatic  1.350  0.020  1.350
 H47  C10  C9   aromatic  1.422  0.020  1.422
 H47  C11  O2   aromatic  1.329  0.020  1.329
 H47  C8   C7   single    1.516  0.020  1.516
 H47  C8   N1   single    1.365  0.020  1.365
 H47  C7   C6   single    1.499  0.020  1.499
 H47  C9   N1   single    1.377  0.020  1.377
 H47  C9   N2   aromatic  1.306  0.020  1.306
 H47  O2   N2   aromatic  1.362  0.020  1.362
 H47  C5   C6   aromatic  1.394  0.020  1.394
 H47  C5   C4   aromatic  1.384  0.020  1.384
 H47  C6   C12  aromatic  1.385  0.020  1.385
 H47  C4   C3   aromatic  1.391  0.020  1.391
 H47  C12  C2   aromatic  1.397  0.020  1.397
 H47  C3   C2   aromatic  1.392  0.020  1.392
 H47  C2   O1   single    1.347  0.020  1.347
 H47  O1   C1   single    1.414  0.020  1.414
 H47  N1   H1   single    0.860  0.020  1.020
 H47  C4   H2   single    0.930  0.020  1.080
 H47  C5   H3   single    0.930  0.020  1.080
 H47  C7   H4   single    0.970  0.020  1.090
 H47  C7   H5   single    0.970  0.020  1.090
 H47  C10  H6   single    0.930  0.020  1.080
 H47  C1   H7   single    0.970  0.020  1.090
 H47  C1   H8   single    0.970  0.020  1.090
 H47  C1   H9   single    0.970  0.020  1.090
 H47  C3   H10  single    0.930  0.020  1.080
 H47  C11  H11  single    0.930  0.020  1.080
 H47  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
 H47  H1   N1   C9   115.75  3.000
 H47  H1   N1   C8   118.08  3.000
 H47  C9   N1   C8   126.16  3.000
 H47  H2   C4   C3   118.93  3.000
 H47  H2   C4   C5   119.91  3.000
 H47  C3   C4   C5   121.16  3.000
 H47  H3   C5   C6   120.04  3.000
 H47  H3   C5   C4   120.27  3.000
 H47  C6   C5   C4   119.69  3.000
 H47  C12  C6   C7   120.05  3.000
 H47  C12  C6   C5   119.52  3.000
 H47  C7   C6   C5   120.43  3.000
 H47  H5   C7   H4   105.98  3.000
 H47  H5   C7   C8   107.42  3.000
 H47  H4   C7   C8   109.15  3.000
 H47  H5   C7   C6   110.46  3.000
 H47  H4   C7   C6   111.02  3.000
 H47  C8   C7   C6   112.55  3.000
 H47  O3   C8   C7   123.77  3.000
 H47  C7   C8   N1   113.07  3.000
 H47  O3   C8   N1   123.15  3.000
 H47  H6   C10  C11  128.06  3.000
 H47  H6   C10  C9   129.45  3.000
 H47  C11  C10  C9   102.49  3.000
 H47  H9   C1   H8   108.73  3.000
 H47  H9   C1   H7   108.79  3.000
 H47  H8   C1   H7   108.75  3.000
 H47  H9   C1   O1   111.98  3.000
 H47  H8   C1   O1   111.94  3.000
 H47  H7   C1   O1   106.54  3.000
 H47  C12  C2   C3   119.61  3.000
 H47  C3   C2   O1   124.37  3.000
 H47  C12  C2   O1   116.02  3.000
 H47  H10  C3   C2   121.59  3.000
 H47  H10  C3   C4   119.18  3.000
 H47  C2   C3   C4   119.23  3.000
 H47  N2   C9   C10  111.56  3.000
 H47  N2   C9   N1   118.32  3.000
 H47  C10  C9   N1   130.12  3.000
 H47  H11  C11  O2   116.96  3.000
 H47  H11  C11  C10  132.44  3.000
 H47  O2   C11  C10  110.60  3.000
 H47  N2   O2   C11  109.43  3.000
 H47  O2   N2   C9   105.92  3.000
 H47  H12  C12  C2   119.05  3.000
 H47  H12  C12  C6   120.16  3.000
 H47  C2   C12  C6   120.78  3.000
 H47  C2   O1   C1   118.50  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
 H47  CONST_01  C12  C6   C5   C4      0.00   0.0  0
 H47  CONST_02  C12  C2   C3   C4      0.00   0.0  0
 H47  CONST_03  C2   C12  C6   C5      0.00   0.0  0
 H47  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 H47  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 H47  CONST_06  C3   C2   C12  C6      0.00   0.0  0
 H47  CONST_07  N2   O2   C11  C10     0.00   0.0  0
 H47  CONST_08  O2   N2   C9   C10     0.00   0.0  0
 H47  CONST_09  O2   C11  C10  C9      0.00   0.0  0
 H47  CONST_10  C11  O2   N2   C9      0.00   0.0  0
 H47  CONST_11  N2   C9   C10  C11     0.00   0.0  0
 H47  CONST_12  C11  C10  C9   N1    180.00   0.0  0
 H47  CONST_13  O2   N2   C9   N1    180.00   0.0  0
 H47  CONST_14  C7   C6   C5   C4    180.00   0.0  0
 H47  CONST_15  O1   C2   C3   C4    180.00   0.0  0
 H47  CONST_16  O1   C2   C12  C6    180.00   0.0  0
 H47  CONST_17  C2   C12  C6   C7    180.00   0.0  0
 H47  CONST_18  H12  C12  C6   C5    180.00   0.0  0
 H47  CONST_19  H10  C3   C4   C5    180.00   0.0  0
 H47  CONST_20  H2   C4   C5   C6    180.00   0.0  0
 H47  CONST_21  H3   C5   C4   C3    180.00   0.0  0
 H47  CONST_22  H11  C11  C10  C9    180.00   0.0  0
 H47  CONST_23  H6   C10  C11  O2    180.00   0.0  0
 H47  CONST_24  C10  C9   N1   C8      0.00   0.0  0
 H47  CONST_25  N2   C9   N1   C8    180.00   0.0  0
 H47  CONST_26  H1   N1   C9   C10   180.00   0.0  0
 H47  CONST_27  C9   N1   C8   C7    180.00   0.0  0
 H47  CONST_28  O3   C8   N1   C9      0.00   0.0  0
 H47  Var_01    C8   C7   C6   C5     85.95  30.0  2
 H47  Var_02    C12  C2   O1   C1   -179.79  30.0  3
 H47  Var_03    C6   C7   C8   N1    169.65  30.0  3
 H47  Var_04    H7   C1   O1   C2    179.41  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
 H47  plan-1  N1   0.020
 H47  plan-1  C10  0.020
 H47  plan-1  C9   0.020
 H47  plan-1  C11  0.020
 H47  plan-1  O2   0.020
 H47  plan-1  N2   0.020
 H47  plan-1  H6   0.020
 H47  plan-1  H11  0.020
 H47  plan-2  C4   0.020
 H47  plan-2  C5   0.020
 H47  plan-2  C6   0.020
 H47  plan-2  C7   0.020
 H47  plan-2  C2   0.020
 H47  plan-2  C3   0.020
 H47  plan-2  C12  0.020
 H47  plan-2  H2   0.020
 H47  plan-2  H3   0.020
 H47  plan-2  H10  0.020
 H47  plan-2  H12  0.020
 H47  plan-2  O1   0.020
 H47  plan-3  N1   0.020
 H47  plan-3  C7   0.020
 H47  plan-3  C8   0.020
 H47  plan-3  C9   0.020
 H47  plan-3  O3   0.020
 H47  plan-3  H1   0.020

