# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 01:10:39 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-morpholin-4-ylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)N2CCOCC2
#
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
 VDQ  VDQ  '4-morpholin-4-ylaniline  '  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 GRAND
;

data_comp_VDQ
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
 VDQ  N1   N  NH2   0  -0.861  10.9482  -41.3651  -10.6941
 VDQ  C1   C  CR6   0   0.271  10.9304  -42.5660  -11.3902
 VDQ  C2   C  CR16  0  -0.309  10.7096  -42.5974  -12.7720
 VDQ  C3   C  CR16  0  -0.305  10.6435  -43.7950  -13.4591
 VDQ  C4   C  CR6   0   0.315  10.7698  -45.0258  -12.8064
 VDQ  C5   C  CR16  0  -0.337  10.9861  -44.9923  -11.4291
 VDQ  C6   C  CR16  0  -0.312  11.0751  -43.7893  -10.7388
 VDQ  N2   N  NT    0  -0.515  10.7081  -46.2194  -13.5522
 VDQ  C7   C  CH2   0  -0.326  11.0868  -47.4393  -12.8693
 VDQ  C8   C  CH2   0  -0.181  11.2103  -48.5715  -13.8730
 VDQ  O1   O  O2    0  -0.478  10.0197  -48.7643  -14.6001
 VDQ  C9   C  CH2   0  -0.185   9.6555  -47.5823  -15.2757
 VDQ  C76  C  CH2   0  -0.320   9.4848  -46.4184  -14.3186
 VDQ  H1   H  HNH2  0   0.371  11.4573  -41.3915   -9.8242
 VDQ  H2   H  HNH2  0   0.371  11.2272  -40.5665  -11.2427
 VDQ  H3   H  HCR6  0   0.250  10.6040  -41.6676  -13.3197
 VDQ  H4   H  HCR6  0   0.252  10.5035  -43.7661  -14.5330
 VDQ  H5   H  HCR6  0   0.258  11.0920  -45.9077  -10.8622
 VDQ  H6   H  HCR6  0   0.248  11.2522  -43.8095   -9.6694
 VDQ  H7   H  HCH2  0   0.208  10.3645  -47.7205  -12.0859
 VDQ  H8   H  HCH2  0   0.249  12.0570  -47.3068  -12.3857
 VDQ  H9   H  HCH2  0   0.236  11.4308  -49.5039  -13.3509
 VDQ  H10  H  HCH2  0   0.200  12.0465  -48.3590  -14.5544
 VDQ  H11  H  HCH2  0   0.201  10.4113  -47.3228  -16.0307
 VDQ  H12  H  HCH2  0   0.236   8.7149  -47.7766  -15.7935
 VDQ  H13  H  HCH2  0   0.251   9.2523  -45.5282  -14.9031
 VDQ  H14  H  HCH2  0   0.211   8.6272  -46.6053  -13.6531

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
 VDQ  C9   O1   single    1.409  0.020  1.409
 VDQ  C9   C76  single    1.516  0.020  1.516
 VDQ  O1   C8   single    1.408  0.020  1.408
 VDQ  C76  N2   single    1.457  0.020  1.457
 VDQ  C8   C7   single    1.518  0.020  1.518
 VDQ  C3   C2   aromatic  1.382  0.020  1.382
 VDQ  C3   C4   aromatic  1.399  0.020  1.399
 VDQ  N2   C7   single    1.448  0.020  1.448
 VDQ  N2   C4   single    1.409  0.020  1.409
 VDQ  C2   C1   aromatic  1.400  0.020  1.400
 VDQ  C4   C5   aromatic  1.395  0.020  1.395
 VDQ  C1   N1   single    1.388  0.020  1.388
 VDQ  C1   C6   aromatic  1.393  0.020  1.393
 VDQ  C5   C6   aromatic  1.390  0.020  1.390
 VDQ  N1   H1   single    0.890  0.020  1.040
 VDQ  N1   H2   single    0.890  0.020  1.040
 VDQ  C2   H3   single    0.930  0.020  1.080
 VDQ  C3   H4   single    0.930  0.020  1.080
 VDQ  C5   H5   single    0.930  0.020  1.080
 VDQ  C6   H6   single    0.930  0.020  1.080
 VDQ  C7   H7   single    0.970  0.020  1.090
 VDQ  C7   H8   single    0.970  0.020  1.090
 VDQ  C8   H9   single    0.970  0.020  1.090
 VDQ  C8   H10  single    0.970  0.020  1.090
 VDQ  C9   H11  single    0.970  0.020  1.090
 VDQ  C9   H12  single    0.970  0.020  1.090
 VDQ  C76  H13  single    0.970  0.020  1.090
 VDQ  C76  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
 VDQ  H2   N1   H1   110.52  3.000
 VDQ  H2   N1   C1   114.57  3.000
 VDQ  H1   N1   C1   114.61  3.000
 VDQ  C6   C1   C2   117.27  3.000
 VDQ  C6   C1   N1   121.58  3.000
 VDQ  C2   C1   N1   121.10  3.000
 VDQ  H3   C2   C3   119.16  3.000
 VDQ  H3   C2   C1   119.65  3.000
 VDQ  C3   C2   C1   121.18  3.000
 VDQ  H4   C3   C4   119.84  3.000
 VDQ  H4   C3   C2   118.41  3.000
 VDQ  C4   C3   C2   121.74  3.000
 VDQ  N2   C4   C5   123.37  3.000
 VDQ  C5   C4   C3   116.98  3.000
 VDQ  N2   C4   C3   119.64  3.000
 VDQ  H5   C5   C6   117.76  3.000
 VDQ  H5   C5   C4   120.82  3.000
 VDQ  C6   C5   C4   121.42  3.000
 VDQ  H6   C6   C5   118.96  3.000
 VDQ  H6   C6   C1   119.63  3.000
 VDQ  C5   C6   C1   121.40  3.000
 VDQ  C76  N2   C7   110.64  3.000
 VDQ  C7   N2   C4   116.91  3.000
 VDQ  C76  N2   C4   115.53  3.000
 VDQ  H8   C7   H7   107.37  3.000
 VDQ  H8   C7   C8   108.12  3.000
 VDQ  H7   C7   C8   109.45  3.000
 VDQ  H8   C7   N2   109.81  3.000
 VDQ  H7   C7   N2   112.24  3.000
 VDQ  C8   C7   N2   109.74  3.000
 VDQ  H10  C8   H9   107.94  3.000
 VDQ  H10  C8   O1   110.46  3.000
 VDQ  H9   C8   O1   107.51  3.000
 VDQ  H10  C8   C7   109.12  3.000
 VDQ  H9   C8   C7   109.72  3.000
 VDQ  O1   C8   C7   112.01  3.000
 VDQ  C9   O1   C8   110.55  3.000
 VDQ  H12  C9   H11  107.99  3.000
 VDQ  H12  C9   C76  109.82  3.000
 VDQ  H11  C9   C76  109.25  3.000
 VDQ  H12  C9   O1   107.51  3.000
 VDQ  H11  C9   O1   110.46  3.000
 VDQ  C76  C9   O1   111.73  3.000
 VDQ  H14  C76  H13  107.24  3.000
 VDQ  H14  C76  C9   109.80  3.000
 VDQ  H13  C76  C9   108.21  3.000
 VDQ  H14  C76  N2   111.04  3.000
 VDQ  H13  C76  N2   110.45  3.000
 VDQ  C9   C76  N2   110.01  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
 VDQ  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 VDQ  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 VDQ  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 VDQ  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 VDQ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 VDQ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 VDQ  CONST_07  N2   C4   C3   C2   180.00   0.0  0
 VDQ  CONST_08  N2   C4   C5   C6   180.00   0.0  0
 VDQ  CONST_09  C3   C2   C1   N1   180.00   0.0  0
 VDQ  CONST_10  C5   C6   C1   N1   180.00   0.0  0
 VDQ  CONST_11  H4   C3   C2   C1   180.00   0.0  0
 VDQ  CONST_12  H5   C5   C6   C1   180.00   0.0  0
 VDQ  CONST_13  H6   C6   C1   C2   180.00   0.0  0
 VDQ  CONST_14  H3   C2   C3   C4   180.00   0.0  0
 VDQ  Var_01    C76  N2   C4   C3   -58.13  30.0  3
 VDQ  Var_02    C9   C76  N2   C4   168.86  30.0  1
 VDQ  Var_03    C8   C7   N2   C4  -169.58  30.0  1
 VDQ  Var_04    O1   C9   C76  N2    56.54  30.0  1
 VDQ  Var_05    O1   C8   C7   N2   -56.97  30.0  1
 VDQ  Var_06    C76  C9   O1   C8   -57.63  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
 VDQ  plan-1  N1  0.020
 VDQ  plan-1  C1  0.020
 VDQ  plan-1  C2  0.020
 VDQ  plan-1  C3  0.020
 VDQ  plan-1  C4  0.020
 VDQ  plan-1  C5  0.020
 VDQ  plan-1  C6  0.020
 VDQ  plan-1  N2  0.020
 VDQ  plan-1  H3  0.020
 VDQ  plan-1  H4  0.020
 VDQ  plan-1  H5  0.020
 VDQ  plan-1  H6  0.020
 VDQ  plan-2  N1  0.020
 VDQ  plan-2  C1  0.020
 VDQ  plan-2  H1  0.020
 VDQ  plan-2  H2  0.020

