# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:17:24 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: ~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)Nc1cccc(NC(C)=O)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
 GWA  GWA  ~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide  ligand  30  16  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWA
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
 GWA  N1   N  NH1   0  -0.739   3.4726   0.0826  -0.0570
 GWA  C4   C  CR16  0  -0.362   2.2679  -1.9621   0.0964
 GWA  C5   C  CR16  0  -0.233   1.0835  -2.6704   0.1287
 GWA  C6   C  CR16  0  -0.340  -0.1507  -2.0387   0.0500
 GWA  C7   C  CR6   0   0.418  -0.1809  -0.6505  -0.0633
 GWA  C8   C  CR16  0  -0.448   1.0108   0.0804  -0.0969
 GWA  C10  C  CH2   0  -0.253  -3.6210   0.8612  -0.2028
 GWA  C2   C  C     0   0.515   3.7514   1.4100  -0.1412
 GWA  O1   O  O     0  -0.472   2.8997   2.2809  -0.1806
 GWA  C3   C  CR6   0   0.393   2.2378  -0.5693  -0.0208
 GWA  C9   C  C     0   0.490  -2.6491  -0.3001  -0.0725
 GWA  O2   O  O     0  -0.451  -3.0157  -1.4447   0.0902
 GWA  O3   O  O2    0  -0.474  -4.9187   0.3658  -0.1671
 GWA  C11  C  CH3   0  -0.402  -5.8816   1.3904  -0.2232
 GWA  H1   H  HNH1  0   0.415   4.2691  -0.5346  -0.0191
 GWA  H2   H  HCR6  0   0.269   3.2153  -2.4832   0.1597
 GWA  H3   H  HCR6  0   0.262   1.1156  -3.7484   0.2165
 GWA  H4   H  HCR6  0   0.279  -1.0535  -2.6246   0.0755
 GWA  H5   H  HCR6  0   0.294   0.9679   1.1553  -0.1815
 GWA  H6   H  HCH2  0   0.245  -3.4301   1.5750   0.6139
 GWA  H7   H  HCH2  0   0.244  -3.4114   1.4010  -1.1389
 GWA  H8   H  HCH3  0   0.255   5.8669   0.9001   0.0714
 GWA  H9   H  HCH3  0   0.276   5.4729   2.0184  -1.2338
 GWA  H10  H  HCH3  0   0.270   5.4433   2.5799   0.4313
 GWA  H11  H  HNH1  0   0.419  -1.2106   1.0932  -0.2818
 GWA  H12  H  HCH3  0   0.210  -5.8097   1.9724  -1.1492
 GWA  H13  H  HCH3  0   0.240  -6.8648   0.9241  -0.1838
 GWA  H14  H  HCH3  0   0.210  -5.7901   2.0838   0.6205
 GWA  N2   N  NH1   0  -0.750  -1.3552   0.1016  -0.1572
 GWA  C1   C  CH3   0  -0.782   5.2225   1.7300  -0.2119

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
 GWA  C1   C2   single    1.507  0.020  1.507
 GWA  O1   C2   double    1.219  0.020  1.219
 GWA  C2   N1   single    1.359  0.020  1.359
 GWA  N1   C3   single    1.397  0.020  1.397
 GWA  O2   C9   double    1.213  0.020  1.213
 GWA  C3   C8   aromatic  1.390  0.020  1.390
 GWA  C3   C4   aromatic  1.398  0.020  1.398
 GWA  C8   C7   aromatic  1.398  0.020  1.398
 GWA  C9   C10  single    1.520  0.020  1.520
 GWA  C9   N2   single    1.357  0.020  1.357
 GWA  C10  O3   single    1.390  0.020  1.390
 GWA  C4   C5   aromatic  1.380  0.020  1.380
 GWA  C7   N2   single    1.398  0.020  1.398
 GWA  C7   C6   aromatic  1.393  0.020  1.393
 GWA  O3   C11  single    1.407  0.020  1.407
 GWA  C5   C6   aromatic  1.389  0.020  1.389
 GWA  N1   H1   single    0.860  0.020  1.020
 GWA  C4   H2   single    0.930  0.020  1.080
 GWA  C5   H3   single    0.930  0.020  1.080
 GWA  C6   H4   single    0.930  0.020  1.080
 GWA  C8   H5   single    0.930  0.020  1.080
 GWA  C10  H6   single    0.970  0.020  1.090
 GWA  C10  H7   single    0.970  0.020  1.090
 GWA  C1   H8   single    0.970  0.020  1.090
 GWA  C1   H9   single    0.970  0.020  1.090
 GWA  C1   H10  single    0.970  0.020  1.090
 GWA  N2   H11  single    0.860  0.020  1.020
 GWA  C11  H12  single    0.970  0.020  1.090
 GWA  C11  H13  single    0.970  0.020  1.090
 GWA  C11  H14  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
 GWA  H1   N1   C3   114.31  3.000
 GWA  H1   N1   C2   115.98  3.000
 GWA  C3   N1   C2   129.70  3.000
 GWA  H2   C4   C3   120.21  3.000
 GWA  H2   C4   C5   120.14  3.000
 GWA  C3   C4   C5   119.65  3.000
 GWA  H3   C5   C6   118.96  3.000
 GWA  H3   C5   C4   119.19  3.000
 GWA  C6   C5   C4   121.86  3.000
 GWA  H4   C6   C7   121.74  3.000
 GWA  H4   C6   C5   119.76  3.000
 GWA  C7   C6   C5   118.50  3.000
 GWA  N2   C7   C8   115.67  3.000
 GWA  N2   C7   C6   124.04  3.000
 GWA  C8   C7   C6   120.29  3.000
 GWA  H5   C8   C3   120.32  3.000
 GWA  H5   C8   C7   119.25  3.000
 GWA  C3   C8   C7   120.43  3.000
 GWA  H7   C10  H6   106.25  3.000
 GWA  H7   C10  O3   111.99  3.000
 GWA  H6   C10  O3   111.96  3.000
 GWA  H7   C10  C9   109.02  3.000
 GWA  H6   C10  C9   108.71  3.000
 GWA  O3   C10  C9   108.82  3.000
 GWA  O1   C2   C1   121.92  3.000
 GWA  O1   C2   N1   123.83  3.000
 GWA  C1   C2   N1   114.24  3.000
 GWA  C8   C3   C4   119.28  3.000
 GWA  C4   C3   N1   116.62  3.000
 GWA  C8   C3   N1   124.10  3.000
 GWA  O2   C9   N2   125.15  3.000
 GWA  N2   C9   C10  112.21  3.000
 GWA  O2   C9   C10  122.64  3.000
 GWA  C11  O3   C10  112.24  3.000
 GWA  H14  C11  H13  108.57  3.000
 GWA  H14  C11  H12  108.00  3.000
 GWA  H13  C11  H12  108.50  3.000
 GWA  H14  C11  O3   111.89  3.000
 GWA  H13  C11  O3   107.73  3.000
 GWA  H12  C11  O3   112.05  3.000
 GWA  H11  N2   C9   115.77  3.000
 GWA  H11  N2   C7   114.61  3.000
 GWA  C9   N2   C7   129.60  3.000
 GWA  H10  C1   H9   107.49  3.000
 GWA  H10  C1   H8   108.76  3.000
 GWA  H9   C1   H8   108.03  3.000
 GWA  H10  C1   C2   109.64  3.000
 GWA  H9   C1   C2   108.91  3.000
 GWA  H8   C1   C2   113.82  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
 GWA  CONST_01  C7   C8   C3  C4     0.00   0.0  0
 GWA  CONST_02  C7   C6   C5  C4     0.00   0.0  0
 GWA  CONST_03  C8   C3   C4  C5     0.00   0.0  0
 GWA  CONST_04  C8   C7   C6  C5     0.00   0.0  0
 GWA  CONST_05  C3   C8   C7  C6     0.00   0.0  0
 GWA  CONST_06  C3   C4   C5  C6     0.00   0.0  0
 GWA  CONST_07  C7   C8   C3  N1   180.00   0.0  0
 GWA  CONST_08  C5   C4   C3  N1   180.00   0.0  0
 GWA  CONST_09  N2   C7   C6  C5   180.00   0.0  0
 GWA  CONST_10  N2   C7   C8  C3   180.00   0.0  0
 GWA  CONST_11  H5   C8   C3  C4   180.00   0.0  0
 GWA  CONST_12  H4   C6   C5  C4   180.00   0.0  0
 GWA  CONST_13  H2   C4   C5  C6   180.00   0.0  0
 GWA  CONST_14  H3   C5   C6  C7   180.00   0.0  0
 GWA  CONST_15  C2   N1   C3  C4   180.00   0.0  0
 GWA  CONST_16  C9   N2   C7  C6     0.00   0.0  0
 GWA  CONST_17  C2   N1   C3  C8     0.00   0.0  0
 GWA  CONST_18  C9   N2   C7  C8   180.00   0.0  0
 GWA  CONST_19  H1   N1   C3  C4     0.00   0.0  0
 GWA  CONST_20  H11  N2   C7  C6   180.00   0.0  0
 GWA  CONST_21  O2   C9   N2  C7     0.00   0.0  0
 GWA  CONST_22  C10  C9   N2  C7   180.00   0.0  0
 GWA  CONST_23  C3   N1   C2  C1   180.00   0.0  0
 GWA  CONST_24  C3   N1   C2  O1     0.00   0.0  0
 GWA  Var_01    O3   C10  C9  N2   177.34  30.0  3
 GWA  Var_02    H8   C1   C2  N1   -15.10  30.0  3
 GWA  Var_03    H12  C11  O3  C10   61.12  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
 GWA  plan-1  N1   0.020
 GWA  plan-1  C4   0.020
 GWA  plan-1  C5   0.020
 GWA  plan-1  C6   0.020
 GWA  plan-1  C7   0.020
 GWA  plan-1  C8   0.020
 GWA  plan-1  C3   0.020
 GWA  plan-1  H2   0.020
 GWA  plan-1  H3   0.020
 GWA  plan-1  H4   0.020
 GWA  plan-1  H5   0.020
 GWA  plan-1  N2   0.020
 GWA  plan-2  N1   0.020
 GWA  plan-2  C2   0.020
 GWA  plan-2  O1   0.020
 GWA  plan-2  C3   0.020
 GWA  plan-2  H1   0.020
 GWA  plan-2  C1   0.020
 GWA  plan-3  C7   0.020
 GWA  plan-3  C10  0.020
 GWA  plan-3  C9   0.020
 GWA  plan-3  O2   0.020
 GWA  plan-3  H11  0.020
 GWA  plan-3  N2   0.020

