# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:59:53 2021
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-morpholin-4-ylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1N2CCOCC2
#
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
 LWV  LWV  '2-morpholin-4-ylaniline  '  ligand  27  13  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LWV
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
 LWV  N1   N  NR6   0  -0.517  25.9091  -18.8525  -17.5408
 LWV  C4   C  CR6   0   0.249  27.1695  -20.6646  -18.5192
 LWV  C5   C  CR16  0  -0.332  27.4426  -22.0283  -18.6186
 LWV  C6   C  C     0  -0.359  25.3965  -18.3289  -16.2899
 LWV  C7   C  C     0  -0.157  25.3241  -16.8182  -16.3804
 LWV  C8   C  C     0  -0.189  24.1267  -17.3675  -18.3555
 LWV  N    N  NH2   0  -0.847  27.8344  -19.7389  -19.3057
 LWV  C    C  CR16  0  -0.269  26.7836  -22.9530  -17.8198
 LWV  O    O  O     0  -0.496  24.4592  -16.3715  -17.4117
 LWV  C1   C  CR16  0  -0.285  25.8400  -22.5249  -16.8997
 LWV  C2   C  CR16  0  -0.325  25.5408  -21.1695  -16.8089
 LWV  C3   C  CR6   0   0.266  26.1776  -20.2290  -17.6126
 LWV  C9   C  C     0  -0.310  25.3173  -18.2294  -18.7334
 LWV  H1   H  HCR6  0   0.248  28.2056  -22.3624  -19.3131
 LWV  H2   H  H     0   0.221  24.4101  -18.7279  -16.0133
 LWV  H3   H  H     0   0.261  26.0806  -18.5958  -15.4812
 LWV  H4   H  H     0   0.207  26.3344  -16.4255  -16.5479
 LWV  H5   H  H     0   0.230  24.9668  -16.4143  -15.4297
 LWV  H6   H  H     0   0.246  23.7575  -16.8579  -19.2477
 LWV  H7   H  H     0   0.206  23.3101  -18.0029  -17.9886
 LWV  H8   H  HNH2  0   0.372  27.9450  -18.8394  -18.8600
 LWV  H9   H  HNH2  0   0.375  28.7131  -20.0672  -19.6756
 LWV  H10  H  HCR6  0   0.245  27.0266  -24.0041  -17.9092
 LWV  H11  H  HCR6  0   0.242  25.3291  -23.2329  -16.2604
 LWV  H12  H  HCR6  0   0.252  24.7919  -20.8436  -16.0983
 LWV  H13  H  H     0   0.243  24.9713  -18.9918  -19.4353
 LWV  H14  H  H     0   0.224  26.0517  -17.6167  -19.2657

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
 LWV  N   C4   single    1.385  0.020  1.385
 LWV  C9  C8   single    1.518  0.020  1.518
 LWV  C9  N1   single    1.470  0.020  1.470
 LWV  C5  C4   aromatic  1.394  0.020  1.394
 LWV  C5  C    aromatic  1.388  0.020  1.388
 LWV  C4  C3   aromatic  1.413  0.020  1.413
 LWV  C8  O    single    1.412  0.020  1.412
 LWV  C   C1   aromatic  1.386  0.020  1.386
 LWV  C3  N1   single    1.404  0.020  1.404
 LWV  C3  C2   aromatic  1.391  0.020  1.391
 LWV  N1  C6   single    1.450  0.020  1.450
 LWV  C1  C2   aromatic  1.391  0.020  1.391
 LWV  O   C7   single    1.418  0.020  1.418
 LWV  C7  C6   single    1.515  0.020  1.515
 LWV  C5  H1   single    0.930  0.020  1.080
 LWV  C6  H2   single    0.970  0.020  1.090
 LWV  C6  H3   single    0.970  0.020  1.090
 LWV  C7  H4   single    0.970  0.020  1.090
 LWV  C7  H5   single    0.970  0.020  1.090
 LWV  C8  H6   single    0.970  0.020  1.090
 LWV  C8  H7   single    0.970  0.020  1.090
 LWV  N   H8   single    0.890  0.020  1.040
 LWV  N   H9   single    0.890  0.020  1.040
 LWV  C   H10  single    0.930  0.020  1.080
 LWV  C1  H11  single    0.930  0.020  1.080
 LWV  C2  H12  single    0.930  0.020  1.080
 LWV  C9  H13  single    0.970  0.020  1.090
 LWV  C9  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
 LWV  C9   N1  C3   116.81  3.000
 LWV  C3   N1  C6   117.76  3.000
 LWV  C9   N1  C6   113.86  3.000
 LWV  C3   C4  N    119.70  3.000
 LWV  C3   C4  C5   119.00  3.000
 LWV  N    C4  C5   121.28  3.000
 LWV  H1   C5  C    119.82  3.000
 LWV  H1   C5  C4   119.00  3.000
 LWV  C    C5  C4   121.16  3.000
 LWV  H3   C6  H2   106.68  3.000
 LWV  H3   C6  C7   108.53  3.000
 LWV  H2   C6  C7   109.52  3.000
 LWV  H3   C6  N1   109.21  3.000
 LWV  H2   C6  N1   113.78  3.000
 LWV  C7   C6  N1   108.99  3.000
 LWV  H5   C7  H4   107.56  3.000
 LWV  H5   C7  O    108.46  3.000
 LWV  H4   C7  O    109.75  3.000
 LWV  H5   C7  C6   109.40  3.000
 LWV  H4   C7  C6   108.80  3.000
 LWV  O    C7  C6   112.74  3.000
 LWV  H7   C8  H6   106.96  3.000
 LWV  H7   C8  C9   109.76  3.000
 LWV  H6   C8  C9   109.08  3.000
 LWV  H7   C8  O    111.11  3.000
 LWV  H6   C8  O    107.26  3.000
 LWV  C9   C8  O    112.49  3.000
 LWV  H9   N   H8   110.88  3.000
 LWV  H9   N   C4   114.15  3.000
 LWV  H8   N   C4   113.41  3.000
 LWV  H10  C   C1   120.51  3.000
 LWV  H10  C   C5   119.51  3.000
 LWV  C1   C   C5   119.97  3.000
 LWV  C8   O   C7   114.05  3.000
 LWV  H11  C1  C2   119.83  3.000
 LWV  H11  C1  C    120.77  3.000
 LWV  C2   C1  C    119.40  3.000
 LWV  H12  C2  C3   119.49  3.000
 LWV  H12  C2  C1   119.01  3.000
 LWV  C3   C2  C1   121.50  3.000
 LWV  C2   C3  C4   118.92  3.000
 LWV  C2   C3  N1   123.06  3.000
 LWV  C4   C3  N1   117.99  3.000
 LWV  H14  C9  H13  106.89  3.000
 LWV  H14  C9  C8   109.24  3.000
 LWV  H13  C9  C8   107.93  3.000
 LWV  H14  C9  N1   111.20  3.000
 LWV  H13  C9  N1   110.67  3.000
 LWV  C8   C9  N1   110.77  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
 LWV  CONST_01  C1   C   C5  C4    0.00   0.0  0
 LWV  CONST_02  C1   C2  C3  C4    0.00   0.0  0
 LWV  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 LWV  CONST_04  C2   C1  C   C5    0.00   0.0  0
 LWV  CONST_05  C3   C4  C5  C     0.00   0.0  0
 LWV  CONST_06  C3   C2  C1  C     0.00   0.0  0
 LWV  CONST_07  C5   C4  C3  N1  180.00   0.0  0
 LWV  CONST_08  C1   C2  C3  N1  180.00   0.0  0
 LWV  CONST_09  N    C4  C3  N1    0.00   0.0  0
 LWV  CONST_10  C    C5  C4  N   180.00   0.0  0
 LWV  CONST_11  C2   C3  C4  N   180.00   0.0  0
 LWV  CONST_12  H12  C2  C3  N1    0.00   0.0  0
 LWV  CONST_13  H10  C   C5  C4  180.00   0.0  0
 LWV  CONST_14  H11  C1  C   C5  180.00   0.0  0
 LWV  CONST_15  H1   C5  C   C1  180.00   0.0  0
 LWV  Var_01    O    C8  C9  N1   56.75  30.0  1
 LWV  Var_02    O    C7  C6  N1   60.92  30.0  1
 LWV  Var_03    C9   N1  C3  C4   66.13  30.0  2
 LWV  Var_04    C8   C9  N1  C6  -10.47  30.0  1
 LWV  Var_05    C9   C8  O   C7  -41.48  30.0  1

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
 LWV  plan-1  N1   0.020
 LWV  plan-1  C4   0.020
 LWV  plan-1  C5   0.020
 LWV  plan-1  N    0.020
 LWV  plan-1  C    0.020
 LWV  plan-1  C1   0.020
 LWV  plan-1  C2   0.020
 LWV  plan-1  C3   0.020
 LWV  plan-1  H1   0.020
 LWV  plan-1  H10  0.020
 LWV  plan-1  H11  0.020
 LWV  plan-1  H12  0.020
 LWV  plan-2  C4   0.020
 LWV  plan-2  N    0.020
 LWV  plan-2  H8   0.020
 LWV  plan-2  H9   0.020

