# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:21:42 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: [2-(morpholin-4-yl)phenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccccc1N2CCOCC2
#
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
 JP4  JP4  '[2-(morpholin-4-yl)phenyl]methanol'  ligand  29  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JP4
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
 JP4  C10   C  CH2   0  -0.328  -1.7454   0.7445  -1.1001
 JP4  C13   C  CH2   0  -0.181  -2.7255  -0.9374   0.9237
 JP4  C01   C  CR16  0  -0.257   3.1383   1.4773  -0.0843
 JP4  C02   C  CR16  0  -0.266   2.1138   2.3501  -0.4145
 JP4  C03   C  CR16  0  -0.308   0.8027   1.8970  -0.4392
 JP4  C04   C  CR6   0   0.286   0.4968   0.5669  -0.1493
 JP4  C05   C  CR6   0   0.014   1.5368  -0.3242   0.1676
 JP4  C06   C  CR16  0  -0.304   2.8435   0.1515   0.2047
 JP4  C07   C  CH2   0  -0.193   1.2428  -1.7753   0.4346
 JP4  O08   O  OH1   0  -0.669   2.3834  -2.5548   0.1612
 JP4  N09   N  NT    0  -0.516  -0.8259   0.0816  -0.1940
 JP4  C11   C  CH2   0  -0.180  -2.9889  -0.1138  -1.2430
 JP4  O12   O  O2    0  -0.486  -3.6117  -0.3406   0.0025
 JP4  C14   C  CH2   0  -0.330  -1.4608  -0.1201   1.1026
 JP4  H102  H  HCH2  0   0.213  -2.0357   1.7473  -0.7510
 JP4  H101  H  HCH2  0   0.254  -1.2767   0.8607  -2.0792
 JP4  H132  H  HCH2  0   0.238  -3.2542  -1.0209   1.8746
 JP4  H131  H  HCH2  0   0.203  -2.4541  -1.9508   0.5959
 JP4  H021  H  HCR6  0   0.252   2.3281   3.3864  -0.6430
 JP4  H031  H  HCR6  0   0.258   0.0102   2.5925  -0.6843
 JP4  H061  H  HCR6  0   0.250   3.6527  -0.5246   0.4463
 JP4  H071  H  HCH2  0   0.209   0.9352  -1.9018   1.4830
 JP4  H072  H  HCH2  0   0.219   0.3828  -2.0791  -0.1738
 JP4  H081  H  HOH1  0   0.460   2.1249  -3.4789   0.2158
 JP4  H111  H  HCH2  0   0.238  -3.7180   0.3892  -1.8798
 JP4  H112  H  HCH2  0   0.203  -2.7159  -1.0660  -1.7188
 JP4  H141  H  HCH2  0   0.223  -1.6974   0.8431   1.5810
 JP4  H142  H  HCH2  0   0.252  -0.7919  -0.6579   1.7750
 JP4  H011  H  HCR6  0   0.249   4.1649   1.8197  -0.0591

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
 JP4  C01  C02   aromatic  1.386  0.020  1.386
 JP4  C01  C06   aromatic  1.389  0.020  1.389
 JP4  C02  C03   aromatic  1.387  0.020  1.387
 JP4  C06  C05   aromatic  1.391  0.020  1.391
 JP4  C03  C04   aromatic  1.395  0.020  1.395
 JP4  C05  C04   aromatic  1.406  0.020  1.406
 JP4  C05  C07   single    1.504  0.020  1.504
 JP4  C04  N09   single    1.410  0.020  1.410
 JP4  C07  O08   single    1.408  0.020  1.408
 JP4  C14  N09   single    1.458  0.020  1.458
 JP4  C14  C13   single    1.516  0.020  1.516
 JP4  N09  C10   single    1.451  0.020  1.451
 JP4  C10  C11   single    1.518  0.020  1.518
 JP4  C13  O12   single    1.411  0.020  1.411
 JP4  O12  C11   single    1.411  0.020  1.411
 JP4  C10  H102  single    0.970  0.020  1.090
 JP4  C10  H101  single    0.970  0.020  1.090
 JP4  C13  H132  single    0.970  0.020  1.090
 JP4  C13  H131  single    0.970  0.020  1.090
 JP4  C01  H011  single    0.930  0.020  1.080
 JP4  C02  H021  single    0.930  0.020  1.080
 JP4  C03  H031  single    0.930  0.020  1.080
 JP4  C06  H061  single    0.930  0.020  1.080
 JP4  C07  H071  single    0.970  0.020  1.090
 JP4  C07  H072  single    0.970  0.020  1.090
 JP4  O08  H081  single    0.850  0.020  0.980
 JP4  C11  H111  single    0.970  0.020  1.090
 JP4  C11  H112  single    0.970  0.020  1.090
 JP4  C14  H141  single    0.970  0.020  1.090
 JP4  C14  H142  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
 JP4  H101  C10  H102  107.50  3.000
 JP4  H101  C10  C11   109.12  3.000
 JP4  H102  C10  C11   109.21  3.000
 JP4  H101  C10  N09   109.67  3.000
 JP4  H102  C10  N09   112.65  3.000
 JP4  C11   C10  N09   108.64  3.000
 JP4  H131  C13  H132  108.00  3.000
 JP4  H131  C13  C14   109.04  3.000
 JP4  H132  C13  C14   110.03  3.000
 JP4  H131  C13  O12   110.51  3.000
 JP4  H132  C13  O12   107.28  3.000
 JP4  C14   C13  O12   111.90  3.000
 JP4  H011  C01  C06   119.90  3.000
 JP4  H011  C01  C02   120.50  3.000
 JP4  C06   C01  C02   119.60  3.000
 JP4  H021  C02  C03   119.73  3.000
 JP4  H021  C02  C01   120.45  3.000
 JP4  C03   C02  C01   119.82  3.000
 JP4  H031  C03  C04   119.93  3.000
 JP4  H031  C03  C02   119.08  3.000
 JP4  C04   C03  C02   120.99  3.000
 JP4  N09   C04  C05   118.89  3.000
 JP4  N09   C04  C03   121.83  3.000
 JP4  C05   C04  C03   119.27  3.000
 JP4  C07   C05  C06   120.58  3.000
 JP4  C07   C05  C04   120.45  3.000
 JP4  C06   C05  C04   118.96  3.000
 JP4  H061  C06  C05   119.66  3.000
 JP4  H061  C06  C01   118.97  3.000
 JP4  C05   C06  C01   121.36  3.000
 JP4  H072  C07  H071  106.12  3.000
 JP4  H072  C07  O08   111.97  3.000
 JP4  H071  C07  O08   110.36  3.000
 JP4  H072  C07  C05   108.79  3.000
 JP4  H071  C07  C05   109.56  3.000
 JP4  O08   C07  C05   109.95  3.000
 JP4  H081  O08  C07   107.66  3.000
 JP4  C14   N09  C04   115.35  3.000
 JP4  C14   N09  C10   110.04  3.000
 JP4  C04   N09  C10   117.20  3.000
 JP4  H112  C11  H111  108.23  3.000
 JP4  H112  C11  O12   110.65  3.000
 JP4  H111  C11  O12   107.13  3.000
 JP4  H112  C11  C10   109.10  3.000
 JP4  H111  C11  C10   109.98  3.000
 JP4  O12   C11  C10   111.68  3.000
 JP4  C11   O12  C13   111.54  3.000
 JP4  H142  C14  H141  107.18  3.000
 JP4  H142  C14  N09   110.46  3.000
 JP4  H141  C14  N09   111.03  3.000
 JP4  H142  C14  C13   108.58  3.000
 JP4  H141  C14  C13   110.09  3.000
 JP4  N09   C14  C13   109.44  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
 JP4  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 JP4  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 JP4  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 JP4  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 JP4  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 JP4  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 JP4  CONST_07  N09   C04  C03  C02   180.00   0.0  0
 JP4  CONST_08  N09   C04  C05  C06   180.00   0.0  0
 JP4  CONST_09  C07   C05  C06  C01   180.00   0.0  0
 JP4  CONST_10  C07   C05  C04  C03   180.00   0.0  0
 JP4  CONST_11  N09   C04  C05  C07     0.00   0.0  0
 JP4  CONST_12  H031  C03  C02  C01   180.00   0.0  0
 JP4  CONST_13  H061  C06  C01  C02   180.00   0.0  0
 JP4  CONST_14  H011  C01  C02  C03   180.00   0.0  0
 JP4  CONST_15  H021  C02  C03  C04   180.00   0.0  0
 JP4  Var_01    C03   C04  N09  C10    27.99  30.0  2
 JP4  Var_02    C13   C14  N09  C10    57.96  30.0  1
 JP4  Var_03    C11   C10  N09  C04   166.77  30.0  1
 JP4  Var_04    O12   C13  C14  N09   -55.95  30.0  1
 JP4  Var_05    O12   C11  C10  N09    58.27  30.0  1
 JP4  Var_06    C14   C13  O12  C11    55.60  30.0  1
 JP4  Var_07    H111  C11  O12  C13  -177.34  30.0  1
 JP4  Var_08    O08   C07  C05  C04   154.83  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
 JP4  plan-1  C01   0.020
 JP4  plan-1  C02   0.020
 JP4  plan-1  C03   0.020
 JP4  plan-1  C04   0.020
 JP4  plan-1  C05   0.020
 JP4  plan-1  C06   0.020
 JP4  plan-1  C07   0.020
 JP4  plan-1  N09   0.020
 JP4  plan-1  H021  0.020
 JP4  plan-1  H031  0.020
 JP4  plan-1  H061  0.020
 JP4  plan-1  H011  0.020

