# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:30:40 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-methoxy-N-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)Nc1ccccc1
#
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
 WJD  WJD  2-methoxy-N-phenylacetamide  ligand  23  12  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WJD
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
 WJD  C4   C  CR16  0  -0.348  -11.0983   -9.3297  -14.5599
 WJD  C5   C  CR16  0  -0.244  -11.2359   -8.4864  -13.4712
 WJD  C6   C  CR16  0  -0.272  -10.1184   -8.0780  -12.7539
 WJD  C7   C  CR16  0  -0.245   -8.8670   -8.5282  -13.1467
 WJD  C8   C  CR16  0  -0.317   -8.7123   -9.3749  -14.2372
 WJD  C    C  CH3   0  -0.394  -10.8281  -12.9819  -19.1465
 WJD  O    O  O2    0  -0.497  -10.4685  -12.1465  -18.0707
 WJD  C1   C  CH2   0  -0.225   -9.0901  -12.0969  -17.8526
 WJD  C2   C  C     0   0.473   -8.7420  -11.2057  -16.6746
 WJD  C3   C  CR6   0   0.373   -9.8372   -9.7845  -14.9549
 WJD  O1   O  O     0  -0.477   -7.5749  -11.0569  -16.3560
 WJD  H6   H  HCR6  0   0.270  -11.9773   -9.6407  -15.1130
 WJD  H7   H  HCR6  0   0.260  -12.2234   -8.1491  -13.1842
 WJD  H8   H  HCR6  0   0.256  -10.2232   -7.4196  -11.9021
 WJD  H9   H  HCR6  0   0.258   -7.9858   -8.2214  -12.5978
 WJD  H10  H  HCR6  0   0.280   -7.7253   -9.7051  -14.5156
 WJD  H5   H  HNH1  0   0.418  -10.7009  -10.8619  -16.4643
 WJD  H2   H  HCH3  0   0.243  -11.9123  -12.9575  -19.2371
 WJD  H1   H  HCH3  0   0.215  -10.3888  -12.6400  -20.0894
 WJD  H    H  HCH3  0   0.215  -10.5127  -14.0170  -18.9777
 WJD  H3   H  HCH2  0   0.247   -8.6753  -13.0923  -17.6417
 WJD  H4   H  HCH2  0   0.247   -8.5514  -11.7096  -18.7284
 WJD  N    N  NH1   0  -0.736   -9.8011  -10.6388  -16.0615

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
 WJD  C   O    single    1.409  0.020  1.409
 WJD  O   C1   single    1.396  0.020  1.396
 WJD  C1  C2   single    1.518  0.020  1.518
 WJD  C2  O1   double    1.219  0.020  1.219
 WJD  N   C2   single    1.349  0.020  1.349
 WJD  C3  N    single    1.398  0.020  1.398
 WJD  C3  C4   aromatic  1.398  0.020  1.398
 WJD  C4  C5   aromatic  1.384  0.020  1.384
 WJD  C5  C6   aromatic  1.389  0.020  1.389
 WJD  C6  C7   aromatic  1.387  0.020  1.387
 WJD  C7  C8   aromatic  1.389  0.020  1.389
 WJD  C8  C3   aromatic  1.396  0.020  1.396
 WJD  C4  H6   single    0.930  0.020  1.080
 WJD  C5  H7   single    0.930  0.020  1.080
 WJD  C6  H8   single    0.930  0.020  1.080
 WJD  C7  H9   single    0.930  0.020  1.080
 WJD  C8  H10  single    0.930  0.020  1.080
 WJD  N   H5   single    0.860  0.020  1.020
 WJD  C   H2   single    0.970  0.020  1.090
 WJD  C   H1   single    0.970  0.020  1.090
 WJD  C   H    single    0.970  0.020  1.090
 WJD  C1  H3   single    0.970  0.020  1.090
 WJD  C1  H4   single    0.970  0.020  1.090

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
 WJD  H6   C4  C3  119.61  3.000
 WJD  H6   C4  C5  119.70  3.000
 WJD  C3   C4  C5  120.69  3.000
 WJD  H7   C5  C6  120.36  3.000
 WJD  H7   C5  C4  119.29  3.000
 WJD  C6   C5  C4  120.35  3.000
 WJD  H8   C6  C7  120.53  3.000
 WJD  H8   C6  C5  120.50  3.000
 WJD  C7   C6  C5  118.97  3.000
 WJD  H9   C7  C8  118.70  3.000
 WJD  H9   C7  C6  119.93  3.000
 WJD  C8   C7  C6  121.37  3.000
 WJD  H10  C8  C3  121.03  3.000
 WJD  H10  C8  C7  119.44  3.000
 WJD  C3   C8  C7  119.52  3.000
 WJD  H    C   H1  108.20  3.000
 WJD  H    C   H2  108.72  3.000
 WJD  H1   C   H2  108.73  3.000
 WJD  H    C   O   111.67  3.000
 WJD  H1   C   O   111.72  3.000
 WJD  H2   C   O   107.73  3.000
 WJD  C1   O   C   113.10  3.000
 WJD  H4   C1  H3  106.70  3.000
 WJD  H4   C1  C2  107.41  3.000
 WJD  H3   C1  C2  107.24  3.000
 WJD  H4   C1  O   111.84  3.000
 WJD  H3   C1  O   111.74  3.000
 WJD  C2   C1  O   111.62  3.000
 WJD  O1   C2  C1  119.62  3.000
 WJD  O1   C2  N   125.57  3.000
 WJD  C1   C2  N   114.81  3.000
 WJD  N    C3  C8  124.43  3.000
 WJD  C8   C3  C4  119.10  3.000
 WJD  N    C3  C4  116.47  3.000
 WJD  H5   N   C3  115.29  3.000
 WJD  H5   N   C2  115.16  3.000
 WJD  C3   N   C2  129.55  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
 WJD  CONST_01  C7   C8  C3  C4     0.00   0.0  0
 WJD  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 WJD  CONST_03  C8   C3  C4  C5     0.00   0.0  0
 WJD  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 WJD  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 WJD  CONST_06  C3   C8  C7  C6     0.00   0.0  0
 WJD  CONST_07  N    C3  C4  C5   180.00   0.0  0
 WJD  CONST_08  N    C3  C8  C7   180.00   0.0  0
 WJD  CONST_09  H10  C8  C3  C4   180.00   0.0  0
 WJD  CONST_10  H8   C6  C5  C4   180.00   0.0  0
 WJD  CONST_11  H9   C7  C6  C5   180.00   0.0  0
 WJD  CONST_12  H6   C4  C5  C6   180.00   0.0  0
 WJD  CONST_13  H7   C5  C6  C7   180.00   0.0  0
 WJD  CONST_14  C2   N   C3  C4   180.00   0.0  0
 WJD  CONST_15  C2   N   C3  C8     0.00   0.0  0
 WJD  CONST_16  H5   N   C3  C4     0.00   0.0  0
 WJD  CONST_17  C3   N   C2  C1   180.00   0.0  0
 WJD  CONST_18  O1   C2  N   C3     0.00   0.0  0
 WJD  Var_01    O    C1  C2  N      0.21  30.0  1
 WJD  Var_02    C2   C1  O   C   -179.13  30.0  3
 WJD  Var_03    H2   C   O   C1   179.92  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
 WJD  plan-1  C4   0.020
 WJD  plan-1  C5   0.020
 WJD  plan-1  C6   0.020
 WJD  plan-1  C7   0.020
 WJD  plan-1  C8   0.020
 WJD  plan-1  C3   0.020
 WJD  plan-1  H6   0.020
 WJD  plan-1  H7   0.020
 WJD  plan-1  H8   0.020
 WJD  plan-1  H9   0.020
 WJD  plan-1  H10  0.020
 WJD  plan-1  N    0.020
 WJD  plan-2  C1   0.020
 WJD  plan-2  C2   0.020
 WJD  plan-2  C3   0.020
 WJD  plan-2  O1   0.020
 WJD  plan-2  H5   0.020
 WJD  plan-2  N    0.020

