# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:39:44 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: N,N-dimethyl-N~2~-phenylglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)CNc1ccccc1
#
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
 WGP  WGP  N,N-dimethyl-N~2~-phenylglycinamide  ligand  27  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WGP
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
 WGP  N1   N  NH1   0  -0.668   -9.6147   -9.0824  -16.4343
 WGP  C4   C  CR6   0   0.378   -9.7827   -8.8646  -15.0863
 WGP  C5   C  CR16  0  -0.340   -8.7226   -8.5308  -14.2344
 WGP  C6   C  CR16  0  -0.246   -8.9573   -8.2527  -12.8947
 WGP  C7   C  CR16  0  -0.298  -10.2370   -8.3063  -12.3607
 WGP  C8   C  CR16  0  -0.245  -11.2924   -8.6463  -13.2008
 WGP  N    N  NT    0  -0.445   -6.4474  -10.8880  -17.0574
 WGP  C    C  CH3   0  -0.527   -5.6728   -9.9997  -17.8964
 WGP  O    O  O     0  -0.491   -8.3333  -11.4383  -15.9405
 WGP  C1   C  CH3   0  -0.521   -5.7736  -12.1282  -16.7367
 WGP  C2   C  C     0   0.528   -7.6979  -10.6443  -16.6182
 WGP  C3   C  CH2   0  -0.470   -8.3300   -9.3031  -17.0176
 WGP  C9   C  CR16  0  -0.353  -11.0740   -8.9199  -14.5393
 WGP  H8   H  HNH1  0   0.381  -10.3715   -9.5734  -16.8817
 WGP  H9   H  HCR6  0   0.254   -7.7060   -8.4865  -14.6031
 WGP  H10  H  HCR6  0   0.249   -8.1171   -7.9966  -12.2608
 WGP  H11  H  HCR6  0   0.243  -10.4096   -8.0942  -11.3141
 WGP  H12  H  HCR6  0   0.249  -12.3017   -8.6988  -12.8113
 WGP  H1   H  HCH3  0   0.268   -6.2051   -9.0881  -18.1431
 WGP  H    H  HCH3  0   0.245   -4.7432   -9.7219  -17.3958
 WGP  H2   H  HCH3  0   0.245   -5.4150  -10.4973  -18.8333
 WGP  H4   H  HCH3  0   0.258   -6.3882  -12.7444  -16.0896
 WGP  H5   H  HCH3  0   0.239   -5.5514  -12.6870  -17.6485
 WGP  H3   H  HCH3  0   0.240   -4.8282  -11.9210  -16.2312
 WGP  H7   H  HCH2  0   0.271   -7.6618   -8.4751  -16.7701
 WGP  H6   H  HCH2  0   0.303   -8.4435   -9.2728  -18.1036
 WGP  H13  H  HCR6  0   0.252  -11.9117   -9.1759  -15.1783

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
 WGP  C   N    single    1.447  0.020  1.447
 WGP  C1  N    single    1.447  0.020  1.447
 WGP  N   C2   single    1.348  0.020  1.348
 WGP  C2  O    double    1.222  0.020  1.222
 WGP  C3  C2   single    1.536  0.020  1.536
 WGP  N1  C3   single    1.428  0.020  1.428
 WGP  C4  N1   single    1.376  0.020  1.376
 WGP  C4  C5   aromatic  1.400  0.020  1.400
 WGP  C5  C6   aromatic  1.388  0.020  1.388
 WGP  C6  C7   aromatic  1.388  0.020  1.388
 WGP  C7  C8   aromatic  1.391  0.020  1.391
 WGP  C8  C9   aromatic  1.384  0.020  1.384
 WGP  C9  C4   aromatic  1.403  0.020  1.403
 WGP  N1  H8   single    0.890  0.020  1.040
 WGP  C5  H9   single    0.930  0.020  1.080
 WGP  C6  H10  single    0.930  0.020  1.080
 WGP  C7  H11  single    0.930  0.020  1.080
 WGP  C8  H12  single    0.930  0.020  1.080
 WGP  C   H1   single    0.970  0.020  1.090
 WGP  C   H    single    0.970  0.020  1.090
 WGP  C   H2   single    0.970  0.020  1.090
 WGP  C1  H4   single    0.970  0.020  1.090
 WGP  C1  H5   single    0.970  0.020  1.090
 WGP  C1  H3   single    0.970  0.020  1.090
 WGP  C3  H7   single    0.970  0.020  1.090
 WGP  C3  H6   single    0.970  0.020  1.090
 WGP  C9  H13  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
 WGP  H8   N1  C3  114.79  3.000
 WGP  H8   N1  C4  114.88  3.000
 WGP  C3   N1  C4  122.31  3.000
 WGP  C9   C4  C5  117.96  3.000
 WGP  C9   C4  N1  119.21  3.000
 WGP  C5   C4  N1  122.77  3.000
 WGP  H9   C5  C6  118.64  3.000
 WGP  H9   C5  C4  120.91  3.000
 WGP  C6   C5  C4  120.45  3.000
 WGP  H10  C6  C7  119.95  3.000
 WGP  H10  C6  C5  118.75  3.000
 WGP  C7   C6  C5  121.30  3.000
 WGP  H11  C7  C8  120.74  3.000
 WGP  H11  C7  C6  120.79  3.000
 WGP  C8   C7  C6  118.47  3.000
 WGP  H12  C8  C9  119.04  3.000
 WGP  H12  C8  C7  120.11  3.000
 WGP  C9   C8  C7  120.85  3.000
 WGP  C2   N   C1  120.98  3.000
 WGP  C2   N   C   125.08  3.000
 WGP  C1   N   C   113.91  3.000
 WGP  H2   C   H   107.97  3.000
 WGP  H2   C   H1  107.70  3.000
 WGP  H    C   H1  107.97  3.000
 WGP  H2   C   N   110.13  3.000
 WGP  H    C   N   110.25  3.000
 WGP  H1   C   N   112.67  3.000
 WGP  H3   C1  H5  107.90  3.000
 WGP  H3   C1  H4  108.80  3.000
 WGP  H5   C1  H4  108.83  3.000
 WGP  H3   C1  N   110.06  3.000
 WGP  H5   C1  N   110.37  3.000
 WGP  H4   C1  N   110.81  3.000
 WGP  C3   C2  O   119.85  3.000
 WGP  C3   C2  N   117.08  3.000
 WGP  O    C2  N   123.07  3.000
 WGP  H6   C3  H7  105.53  3.000
 WGP  H6   C3  C2  109.00  3.000
 WGP  H7   C3  C2  110.56  3.000
 WGP  H6   C3  N1  107.96  3.000
 WGP  H7   C3  N1  109.91  3.000
 WGP  C2   C3  N1  113.52  3.000
 WGP  H13  C9  C8  119.67  3.000
 WGP  H13  C9  C4  119.37  3.000
 WGP  C8   C9  C4  120.96  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
 WGP  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 WGP  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 WGP  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 WGP  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 WGP  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 WGP  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 WGP  CONST_07  C6   C5  C4  N1   180.00   0.0  0
 WGP  CONST_08  C8   C9  C4  N1   180.00   0.0  0
 WGP  CONST_09  H10  C6  C5  C4   180.00   0.0  0
 WGP  CONST_10  H12  C8  C9  C4   180.00   0.0  0
 WGP  CONST_11  H13  C9  C4  C5   180.00   0.0  0
 WGP  CONST_12  H11  C7  C6  C5   180.00   0.0  0
 WGP  CONST_13  H9   C5  C6  C7   180.00   0.0  0
 WGP  CONST_15  C9   C4  N1  C3   180.00   0.0  0
 WGP  CONST_17  O    C2  N   C    180.00   0.0  0
 WGP  CONST_18  C3   C2  N   C      0.00   0.0  0
 WGP  CONST_19  C1   N   C2  O      0.00   0.0  0
 WGP  CONST_20  C3   C2  N   C1   180.00   0.0  0
 WGP  Var_01    C2   C3  N1  C4    68.84  30.0  3
 WGP  Var_02    N    C2  C3  N1  -175.77  30.0  3
 WGP  Var_03    H4   C1  N   C    178.73  30.0  3
 WGP  Var_04    H1   C   N   C1   178.65  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
 WGP  plan-1  N1   0.020
 WGP  plan-1  C4   0.020
 WGP  plan-1  C5   0.020
 WGP  plan-1  C6   0.020
 WGP  plan-1  C7   0.020
 WGP  plan-1  C8   0.020
 WGP  plan-1  C9   0.020
 WGP  plan-1  H9   0.020
 WGP  plan-1  H10  0.020
 WGP  plan-1  H11  0.020
 WGP  plan-1  H12  0.020
 WGP  plan-1  H13  0.020
 WGP  plan-2  N    0.020
 WGP  plan-2  C    0.020
 WGP  plan-2  O    0.020
 WGP  plan-2  C1   0.020
 WGP  plan-2  C2   0.020
 WGP  plan-2  C3   0.020
 WGP  plan-3  N1   0.020
 WGP  plan-3  C4   0.020
 WGP  plan-3  C3   0.020
 WGP  plan-3  H8   0.020

