# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:49:30 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-(2-aminoethyl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCN1C=CC=CC1=O
#
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
 WQ7  WQ7  1-(2-aminoethyl)pyridin-2(1H)-one  ligand  20  10  .  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_WQ7
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
 WQ7  N1   N  NH2   0  -0.800  -7.5352  14.3112   3.9274
 WQ7  C4   C  CR16  0  -0.406  -3.2706  14.9869   0.0767
 WQ7  C5   C  CR16  0  -0.119  -3.8519  15.4850  -1.1112
 WQ7  C6   C  CR16  0  -0.456  -5.1978  15.4360  -1.2910
 WQ7  C7   C  CR6   0   0.563  -6.0791  14.8912  -0.2934
 WQ7  C1   C  CH2   0  -0.282  -6.7337  14.9271   2.8841
 WQ7  C2   C  CH2   0  -0.327  -6.2596  13.8473   1.9191
 WQ7  N2   N  NR6   0  -0.505  -5.4419  14.3979   0.8422
 WQ7  C3   C  CR16  0   0.059  -4.0975  14.4595   1.0136
 WQ7  H1   H  HNH2  0   0.354  -7.6927  14.9774   4.6716
 WQ7  H2   H  HNH2  0   0.346  -8.4515  14.0855   3.5613
 WQ7  H4   H  HCR6  0   0.275  -2.2054  15.0122   0.2470
 WQ7  H5   H  HCR6  0   0.277  -3.2212  15.9082  -1.8827
 WQ7  H6   H  HCR6  0   0.270  -5.6564  15.8170  -2.1933
 WQ7  H7   H  HCH2  0   0.229  -5.8599  15.3935   3.3447
 WQ7  H8   H  HCH2  0   0.213  -7.2545  15.7140   2.3247
 WQ7  H9   H  HCH2  0   0.264  -7.1085  13.3253   1.4803
 WQ7  H10  H  HCH2  0   0.262  -5.6640  13.1094   2.4557
 WQ7  H11  H  HCR6  0   0.304  -3.7244  14.0542   1.9437
 WQ7  O1   O  O     0  -0.522  -7.3034  14.8418  -0.3943

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
 WQ7  C6  C5   double  1.359  0.020  1.359
 WQ7  C6  C7   single  1.438  0.020  1.438
 WQ7  C5  C4   single  1.413  0.020  1.413
 WQ7  O1  C7   double  1.229  0.020  1.229
 WQ7  C7  N2   single  1.393  0.020  1.393
 WQ7  C4  C3   double  1.356  0.020  1.356
 WQ7  N2  C3   single  1.357  0.020  1.357
 WQ7  N2  C2   single  1.460  0.020  1.460
 WQ7  C2  C1   single  1.524  0.020  1.524
 WQ7  C1  N1   single  1.453  0.020  1.453
 WQ7  N1  H1   single  0.890  0.020  1.040
 WQ7  N1  H2   single  0.890  0.020  1.040
 WQ7  C4  H4   single  0.930  0.020  1.080
 WQ7  C5  H5   single  0.930  0.020  1.080
 WQ7  C6  H6   single  0.930  0.020  1.080
 WQ7  C1  H7   single  0.970  0.020  1.090
 WQ7  C1  H8   single  0.970  0.020  1.090
 WQ7  C2  H9   single  0.970  0.020  1.090
 WQ7  C2  H10  single  0.970  0.020  1.090
 WQ7  C3  H11  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
 WQ7  H2   N1  H1  105.79  3.000
 WQ7  H2   N1  C1  109.53  3.000
 WQ7  H1   N1  C1  109.59  3.000
 WQ7  H4   C4  C3  120.13  3.000
 WQ7  H4   C4  C5  122.04  3.000
 WQ7  C3   C4  C5  117.83  3.000
 WQ7  H5   C5  C6  119.79  3.000
 WQ7  H5   C5  C4  119.81  3.000
 WQ7  C6   C5  C4  120.40  3.000
 WQ7  H6   C6  C7  116.89  3.000
 WQ7  H6   C6  C5  121.18  3.000
 WQ7  C7   C6  C5  121.93  3.000
 WQ7  O1   C7  N2  120.56  3.000
 WQ7  N2   C7  C6  114.80  3.000
 WQ7  O1   C7  C6  124.65  3.000
 WQ7  H8   C1  H7  106.77  3.000
 WQ7  H8   C1  C2  109.46  3.000
 WQ7  H7   C1  C2  108.71  3.000
 WQ7  H8   C1  N1  114.10  3.000
 WQ7  H7   C1  N1  108.64  3.000
 WQ7  C2   C1  N1  109.03  3.000
 WQ7  H10  C2  H9  107.45  3.000
 WQ7  H10  C2  N2  108.21  3.000
 WQ7  H9   C2  N2  108.68  3.000
 WQ7  H10  C2  C1  109.76  3.000
 WQ7  H9   C2  C1  110.63  3.000
 WQ7  N2   C2  C1  111.97  3.000
 WQ7  C3   N2  C2  118.62  3.000
 WQ7  C2   N2  C7  118.61  3.000
 WQ7  C3   N2  C7  122.71  3.000
 WQ7  H11  C3  N2  115.70  3.000
 WQ7  H11  C3  C4  121.98  3.000
 WQ7  N2   C3  C4  122.32  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
 WQ7  CONST_01  C3  N2  C7  C6     0.00   0.0  0
 WQ7  CONST_02  C2  N2  C7  C6   180.00   0.0  0
 WQ7  CONST_03  O1  C7  N2  C3   180.00   0.0  0
 WQ7  CONST_04  O1  C7  N2  C2     0.00   0.0  0
 WQ7  Var_01    C1  C2  N2  C7   -86.05  30.0  3
 WQ7  Var_02    N2  C2  C1  N1  -179.85  30.0  1
 WQ7  Var_03    H1  N1  C1  C2   168.29  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
 WQ7  plan-1  C4   0.020
 WQ7  plan-1  C5   0.020
 WQ7  plan-1  C6   0.020
 WQ7  plan-1  C7   0.020
 WQ7  plan-1  C2   0.020
 WQ7  plan-1  N2   0.020
 WQ7  plan-1  C3   0.020
 WQ7  plan-1  H4   0.020
 WQ7  plan-1  H5   0.020
 WQ7  plan-1  H6   0.020
 WQ7  plan-1  H11  0.020
 WQ7  plan-1  O1   0.020

