# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:52:05 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1Oc2ccccc2C=C1
#
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
 COU  COU  '2H-chromen-2-one         '  ligand  17  11  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_COU
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
 COU  C1  C  CR6   0   0.545  -2.0955   0.2589  0.0140
 COU  C2  C  CR16  0  -0.468  -1.8716  -1.1733  0.0112
 COU  C3  C  CR16  0  -0.118  -0.6264  -1.6790  0.0104
 COU  C4  C  CR66  0  -0.003   0.5150  -0.8090  0.0118
 COU  C5  C  CR16  0  -0.309   1.8376  -1.2639  0.0121
 COU  C6  C  CR16  0  -0.251   2.8835  -0.3639  0.0135
 COU  C7  C  CR16  0  -0.253   2.6181   1.0065  0.0136
 COU  C8  C  CR16  0  -0.318   1.3181   1.4806  0.0127
 COU  C9  C  CR66  0   0.381   0.2750   0.5652  0.0125
 COU  O1  O  OC    0  -0.431  -3.1689   0.8072  0.0160
 COU  O2  O  O     0  -0.464  -0.9903   1.0492  0.0133
 COU  H2  H  HCR6  0   0.293  -2.7460  -1.8078  0.0105
 COU  H3  H  HCR6  0   0.294  -0.4699  -2.7505  0.0091
 COU  H5  H  HCR6  0   0.273   2.0251  -2.3303  0.0108
 COU  H6  H  HCR6  0   0.269   3.9055  -0.7170  0.0146
 COU  H7  H  HCR6  0   0.275   3.4370   1.7132  0.0153
 COU  H8  H  HCR6  0   0.284   1.1122   2.5430  0.0118

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
 COU  C1  C2  aromatic  1.450  0.020  1.450
 COU  C1  O1  double    1.205  0.020  1.205
 COU  C1  O2  aromatic  1.359  0.020  1.359
 COU  C2  C3  aromatic  1.344  0.020  1.344
 COU  C2  H2  single    0.930  0.020  1.080
 COU  C3  C4  aromatic  1.435  0.020  1.435
 COU  C3  H3  single    0.930  0.020  1.080
 COU  C4  C5  aromatic  1.399  0.020  1.399
 COU  C4  C9  aromatic  1.395  0.020  1.395
 COU  C5  C6  aromatic  1.380  0.020  1.380
 COU  C5  H5  single    0.930  0.020  1.080
 COU  C6  C7  aromatic  1.396  0.020  1.396
 COU  C6  H6  single    0.930  0.020  1.080
 COU  C7  C8  aromatic  1.384  0.020  1.384
 COU  C7  H7  single    0.930  0.020  1.080
 COU  C8  C9  aromatic  1.388  0.020  1.388
 COU  C8  H8  single    0.930  0.020  1.080
 COU  C9  O2  aromatic  1.355  0.020  1.355

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
 COU  O2  C1  O1  117.37  3.000
 COU  O2  C1  C2  116.68  3.000
 COU  O1  C1  C2  125.94  3.000
 COU  H2  C2  C3  121.94  3.000
 COU  H2  C2  C1  117.08  3.000
 COU  C3  C2  C1  120.99  3.000
 COU  H3  C3  C4  119.00  3.000
 COU  H3  C3  C2  120.41  3.000
 COU  C4  C3  C2  120.58  3.000
 COU  C9  C4  C5  118.89  3.000
 COU  C9  C4  C3  117.40  3.000
 COU  C5  C4  C3  123.70  3.000
 COU  H5  C5  C6  120.74  3.000
 COU  H5  C5  C4  118.95  3.000
 COU  C6  C5  C4  120.30  3.000
 COU  H6  C6  C7  120.02  3.000
 COU  H6  C6  C5  120.22  3.000
 COU  C7  C6  C5  119.76  3.000
 COU  H7  C7  C8  119.17  3.000
 COU  H7  C7  C6  119.83  3.000
 COU  C8  C7  C6  120.99  3.000
 COU  H8  C8  C9  120.30  3.000
 COU  H8  C8  C7  121.01  3.000
 COU  C9  C8  C7  118.70  3.000
 COU  O2  C9  C8  117.80  3.000
 COU  O2  C9  C4  120.84  3.000
 COU  C8  C9  C4  121.36  3.000
 COU  C9  O2  C1  123.50  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
 COU  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 COU  CONST_02  C4  C9  O2  C1    0.00  0.0  0
 COU  CONST_03  C8  C9  O2  C1  180.00  0.0  0
 COU  CONST_04  C9  O2  C1  C2    0.00  0.0  0
 COU  CONST_05  C5  C4  C3  C2  180.00  0.0  0
 COU  CONST_06  C9  C4  C3  C2    0.00  0.0  0
 COU  CONST_07  O2  C1  C2  C3    0.00  0.0  0
 COU  CONST_08  C6  C5  C4  C3  180.00  0.0  0
 COU  CONST_09  C8  C9  C4  C3  180.00  0.0  0
 COU  CONST_10  O2  C9  C4  C3    0.00  0.0  0
 COU  CONST_11  C7  C6  C5  C4    0.00  0.0  0
 COU  CONST_12  C7  C8  C9  C4    0.00  0.0  0
 COU  CONST_13  C8  C9  C4  C5    0.00  0.0  0
 COU  CONST_14  O2  C9  C4  C5  180.00  0.0  0
 COU  CONST_15  C8  C7  C6  C5    0.00  0.0  0
 COU  CONST_16  C9  C4  C5  C6    0.00  0.0  0
 COU  CONST_17  C9  C8  C7  C6    0.00  0.0  0
 COU  CONST_18  O2  C9  C8  C7  180.00  0.0  0
 COU  CONST_19  O1  C1  C2  C3  180.00  0.0  0
 COU  CONST_20  O1  C1  O2  C9  180.00  0.0  0
 COU  CONST_21  H3  C3  C2  C1  180.00  0.0  0
 COU  CONST_22  H5  C5  C4  C3    0.00  0.0  0
 COU  CONST_23  H2  C2  C3  C4  180.00  0.0  0
 COU  CONST_24  H6  C6  C5  C4  180.00  0.0  0
 COU  CONST_25  H8  C8  C9  C4  180.00  0.0  0
 COU  CONST_26  H7  C7  C6  C5  180.00  0.0  0

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
 COU  plan-1  C1  0.020
 COU  plan-1  C2  0.020
 COU  plan-1  O1  0.020
 COU  plan-1  O2  0.020
 COU  plan-2  C3  0.020
 COU  plan-2  C4  0.020
 COU  plan-2  C5  0.020
 COU  plan-2  C6  0.020
 COU  plan-2  C7  0.020
 COU  plan-2  C8  0.020
 COU  plan-2  C9  0.020
 COU  plan-2  O2  0.020
 COU  plan-2  H5  0.020
 COU  plan-2  H6  0.020
 COU  plan-2  H7  0.020
 COU  plan-2  H8  0.020

