# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:05:39 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (4-hydroxyphenyl)(morpholin-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=O)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
 0OY  0OY  (4-hydroxyphenyl)(morpholin-4-yl)methanone  ligand  28  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0OY
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
 0OY  O1   O  O     0  -0.491  -0.7429  -2.2632   0.1775
 0OY  C1   C  C     0   0.519  -0.5326  -1.0796  -0.0611
 0OY  N    N  NT    0  -0.465  -1.5189  -0.2215  -0.4080
 0OY  C11  C  CH2   0  -0.332  -2.8742  -0.7014  -0.6256
 0OY  C10  C  CH2   0  -0.183  -3.8061  -0.1535   0.4405
 0OY  O3   O  O2    0  -0.482  -3.7542   1.2556   0.4882
 0OY  C9   C  CH2   0  -0.173  -2.4459   1.7110   0.7441
 0OY  C8   C  CH2   0  -0.337  -1.4560   1.2282  -0.3064
 0OY  C2   C  CR6   0  -0.094   0.8655  -0.5618  -0.0207
 0OY  C7   C  CR16  0  -0.256   1.7023  -0.9585   1.0210
 0OY  C6   C  CR16  0  -0.330   3.0314  -0.5798   1.0529
 0OY  C5   C  CR6   0   0.360   3.5630   0.1818   0.0123
 0OY  O2   O  OH1   0  -0.625   4.8633   0.5131   0.0789
 0OY  C4   C  CR16  0  -0.374   2.7430   0.5620  -1.0480
 0OY  C3   C  CR16  0  -0.248   1.4071   0.1962  -1.0552
 0OY  H1   H  HCH2  0   0.252  -3.2045  -0.3658  -1.6140
 0OY  H2   H  HCH2  0   0.268  -2.8931  -1.7880  -0.6175
 0OY  H3   H  HCH2  0   0.244  -4.8355  -0.4361   0.2163
 0OY  H4   H  HCH2  0   0.210  -3.5407  -0.5850   1.4160
 0OY  H5   H  HCH2  0   0.246  -2.4719   2.8017   0.7458
 0OY  H6   H  HCH2  0   0.207  -2.1065   1.3787   1.7356
 0OY  H7   H  HCH2  0   0.277  -0.4602   1.5570  -0.0220
 0OY  H8   H  HCH2  0   0.251  -1.6918   1.6713  -1.2788
 0OY  H9   H  HCR6  0   0.261   1.3102  -1.5632   1.8288
 0OY  H10  H  HCR6  0   0.268   3.6658  -0.8821   1.8765
 0OY  H11  H  HOH1  0   0.477   5.1210   1.0314  -0.6919
 0OY  H12  H  HCR6  0   0.277   3.1459   1.1385  -1.8729
 0OY  H13  H  HCR6  0   0.274   0.7924   0.4985  -1.8944

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
 0OY  C8   C9   single    1.522  0.020  1.522
 0OY  C8   N    single    1.455  0.020  1.455
 0OY  C9   O3   single    1.409  0.020  1.409
 0OY  O1   C1   double    1.226  0.020  1.226
 0OY  O3   C10  single    1.411  0.020  1.411
 0OY  N    C1   single    1.353  0.020  1.353
 0OY  N    C11  single    1.454  0.020  1.454
 0OY  C1   C2   single    1.491  0.020  1.491
 0OY  C11  C10  single    1.518  0.020  1.518
 0OY  C2   C7   aromatic  1.394  0.020  1.394
 0OY  C2   C3   aromatic  1.392  0.020  1.392
 0OY  C7   C6   aromatic  1.382  0.020  1.382
 0OY  C3   C4   aromatic  1.385  0.020  1.385
 0OY  C6   C5   aromatic  1.395  0.020  1.395
 0OY  C4   C5   aromatic  1.393  0.020  1.393
 0OY  C5   O2   single    1.344  0.020  1.344
 0OY  C11  H1   single    0.970  0.020  1.090
 0OY  C11  H2   single    0.970  0.020  1.090
 0OY  C10  H3   single    0.970  0.020  1.090
 0OY  C10  H4   single    0.970  0.020  1.090
 0OY  C9   H5   single    0.970  0.020  1.090
 0OY  C9   H6   single    0.970  0.020  1.090
 0OY  C8   H7   single    0.970  0.020  1.090
 0OY  C8   H8   single    0.970  0.020  1.090
 0OY  C7   H9   single    0.930  0.020  1.080
 0OY  C6   H10  single    0.930  0.020  1.080
 0OY  O2   H11  single    0.850  0.020  0.980
 0OY  C4   H12  single    0.930  0.020  1.080
 0OY  C3   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
 0OY  C2   C1   N    118.05  3.000
 0OY  C2   C1   O1   119.40  3.000
 0OY  N    C1   O1   122.51  3.000
 0OY  C8   N    C11  112.31  3.000
 0OY  C11  N    C1   120.58  3.000
 0OY  C8   N    C1   125.65  3.000
 0OY  H2   C11  H1   107.94  3.000
 0OY  H2   C11  C10  110.17  3.000
 0OY  H1   C11  C10  109.76  3.000
 0OY  H2   C11  N    110.18  3.000
 0OY  H1   C11  N    108.37  3.000
 0OY  C10  C11  N    110.36  3.000
 0OY  H4   C10  H3   107.98  3.000
 0OY  H4   C10  O3   110.68  3.000
 0OY  H3   C10  O3   107.49  3.000
 0OY  H4   C10  C11  109.47  3.000
 0OY  H3   C10  C11  109.97  3.000
 0OY  O3   C10  C11  111.19  3.000
 0OY  C9   O3   C10  111.30  3.000
 0OY  H6   C9   H5   107.96  3.000
 0OY  H6   C9   C8   109.02  3.000
 0OY  H5   C9   C8   109.49  3.000
 0OY  H6   C9   O3   110.66  3.000
 0OY  H5   C9   O3   107.54  3.000
 0OY  C8   C9   O3   112.08  3.000
 0OY  H8   C8   H7   107.91  3.000
 0OY  H8   C8   C9   110.17  3.000
 0OY  H7   C8   C9   108.62  3.000
 0OY  H8   C8   N    109.40  3.000
 0OY  H7   C8   N    111.07  3.000
 0OY  C9   C8   N    109.65  3.000
 0OY  C3   C2   C7   118.47  3.000
 0OY  C3   C2   C1   122.25  3.000
 0OY  C7   C2   C1   118.96  3.000
 0OY  H9   C7   C6   118.95  3.000
 0OY  H9   C7   C2   119.94  3.000
 0OY  C6   C7   C2   121.10  3.000
 0OY  H10  C6   C5   119.78  3.000
 0OY  H10  C6   C7   120.30  3.000
 0OY  C5   C6   C7   119.92  3.000
 0OY  C4   C5   O2   122.69  3.000
 0OY  O2   C5   C6   117.81  3.000
 0OY  C4   C5   C6   119.50  3.000
 0OY  H11  O2   C5   110.58  3.000
 0OY  H12  C4   C3   119.67  3.000
 0OY  H12  C4   C5   120.36  3.000
 0OY  C3   C4   C5   119.97  3.000
 0OY  H13  C3   C4   118.53  3.000
 0OY  H13  C3   C2   120.45  3.000
 0OY  C4   C3   C2   121.01  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
 0OY  CONST_01  C5   C6   C7   C2     0.00   0.0  0
 0OY  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 0OY  CONST_03  C4   C3   C2   C7     0.00   0.0  0
 0OY  CONST_04  C4   C5   C6   C7     0.00   0.0  0
 0OY  CONST_05  C3   C2   C7   C6     0.00   0.0  0
 0OY  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 0OY  CONST_07  C6   C7   C2   C1   180.00   0.0  0
 0OY  CONST_08  C4   C3   C2   C1   180.00   0.0  0
 0OY  CONST_09  O2   C5   C6   C7   180.00   0.0  0
 0OY  CONST_10  C3   C4   C5   O2   180.00   0.0  0
 0OY  CONST_11  C2   C1   N    C11  180.00   0.0  0
 0OY  CONST_13  H10  C6   C7   C2   180.00   0.0  0
 0OY  CONST_14  H12  C4   C3   C2   180.00   0.0  0
 0OY  CONST_15  H13  C3   C2   C7   180.00   0.0  0
 0OY  CONST_16  H9   C7   C6   C5   180.00   0.0  0
 0OY  CONST_18  C11  N    C1   O1     0.00   0.0  0
 0OY  Var_01    O3   C9   C8   N    -54.93  30.0  1
 0OY  Var_02    O3   C10  C11  N     55.53  30.0  1
 0OY  Var_03    C9   C8   N    C11   52.88  30.0  1
 0OY  Var_04    C8   C9   O3   C10   58.37  30.0  1
 0OY  Var_05    C8   N    C11  C10  -53.64  30.0  1
 0OY  Var_06    C7   C2   C1   N    138.95  30.0  2

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
 0OY  plan-1  C1   0.020
 0OY  plan-1  C2   0.020
 0OY  plan-1  C7   0.020
 0OY  plan-1  C6   0.020
 0OY  plan-1  C5   0.020
 0OY  plan-1  O2   0.020
 0OY  plan-1  C4   0.020
 0OY  plan-1  C3   0.020
 0OY  plan-1  H9   0.020
 0OY  plan-1  H10  0.020
 0OY  plan-1  H12  0.020
 0OY  plan-1  H13  0.020
 0OY  plan-2  O1   0.020
 0OY  plan-2  C1   0.020
 0OY  plan-2  N    0.020
 0OY  plan-2  C11  0.020
 0OY  plan-2  C8   0.020
 0OY  plan-2  C2   0.020

