# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:05:13 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-hydroxy-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=O)Oc2ccccc12
#
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
 4HC  4HC  4-hydroxy-2H-chromen-2-one  ligand  18  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4HC
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
 4HC  CA   C  CR16  0  -0.607   0.6947  -0.0121   1.9182
 4HC  CA2  C  CR6   0   0.533  -0.7362  -0.0444   1.9938
 4HC  CA4  C  CR66  0   0.375  -0.8085  -0.0339  -0.3917
 4HC  CA5  C  CR66  0  -0.083   0.5807  -0.0025  -0.5055
 4HC  CA6  C  CR6   0   0.491   1.3391   0.0064   0.7243
 4HC  CD1  C  CR16  0  -0.322  -1.6201  -0.0457  -1.5191
 4HC  CD2  C  CR16  0  -0.247  -1.0310  -0.0249  -2.7690
 4HC  CD3  C  CR16  0  -0.249   0.3571   0.0077  -2.9034
 4HC  CD4  C  CR16  0  -0.290   1.1576   0.0183  -1.7797
 4HC  OA2  O  OC    0  -0.448  -1.3983  -0.0639   3.0039
 4HC  OA3  O  O     0  -0.469  -1.4194  -0.0554   0.8129
 4HC  OA6  O  OH1   0  -0.582   2.6533   0.0329   0.5852
 4HC  HA   H  HCR6  0   0.298   1.2391  -0.0055   2.8536
 4HC  HD1  H  HCR6  0   0.285  -2.6962  -0.0706  -1.4096
 4HC  HD2  H  HCR6  0   0.276  -1.6596  -0.0337  -3.6493
 4HC  HD3  H  HCR6  0   0.270   0.8064   0.0244  -3.8867
 4HC  HD4  H  HCR6  0   0.276   2.2334   0.0422  -1.8850
 4HC  HA6  H  HOH1  0   0.494   3.0979   0.0346   1.4433

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
 4HC  CA   CA2  aromatic  1.433  0.020  1.433
 4HC  CA   CA6  aromatic  1.357  0.020  1.357
 4HC  CA   HA   single    0.930  0.020  1.080
 4HC  CA2  OA2  double    1.208  0.020  1.208
 4HC  CA2  OA3  aromatic  1.364  0.020  1.364
 4HC  CA4  CA5  aromatic  1.394  0.020  1.394
 4HC  CA4  CD1  aromatic  1.389  0.020  1.389
 4HC  CA4  OA3  aromatic  1.351  0.020  1.351
 4HC  CA5  CA6  aromatic  1.445  0.020  1.445
 4HC  CA5  CD4  aromatic  1.399  0.020  1.399
 4HC  CA6  OA6  single    1.322  0.020  1.322
 4HC  CD1  CD2  aromatic  1.382  0.020  1.382
 4HC  CD1  HD1  single    0.930  0.020  1.080
 4HC  CD2  CD3  aromatic  1.395  0.020  1.395
 4HC  CD2  HD2  single    0.930  0.020  1.080
 4HC  CD3  CD4  aromatic  1.380  0.020  1.380
 4HC  CD3  HD3  single    0.930  0.020  1.080
 4HC  CD4  HD4  single    0.930  0.020  1.080
 4HC  OA6  HA6  single    0.850  0.020  0.980

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
 4HC  HA   CA   CA6  121.44  3.000
 4HC  HA   CA   CA2  117.17  3.000
 4HC  CA6  CA   CA2  121.39  3.000
 4HC  OA3  CA2  OA2  116.70  3.000
 4HC  OA3  CA2  CA   117.03  3.000
 4HC  OA2  CA2  CA   126.28  3.000
 4HC  OA3  CA4  CD1  117.35  3.000
 4HC  OA3  CA4  CA5  121.58  3.000
 4HC  CD1  CA4  CA5  121.07  3.000
 4HC  CD4  CA5  CA6  123.96  3.000
 4HC  CD4  CA5  CA4  119.05  3.000
 4HC  CA6  CA5  CA4  116.99  3.000
 4HC  OA6  CA6  CA5  115.63  3.000
 4HC  OA6  CA6  CA   124.40  3.000
 4HC  CA5  CA6  CA   119.97  3.000
 4HC  HD1  CD1  CD2  121.05  3.000
 4HC  HD1  CD1  CA4  119.95  3.000
 4HC  CD2  CD1  CA4  119.01  3.000
 4HC  HD2  CD2  CD3  120.00  3.000
 4HC  HD2  CD2  CD1  119.23  3.000
 4HC  CD3  CD2  CD1  120.77  3.000
 4HC  HD3  CD3  CD4  119.96  3.000
 4HC  HD3  CD3  CD2  120.10  3.000
 4HC  CD4  CD3  CD2  119.94  3.000
 4HC  HD4  CD4  CD3  119.88  3.000
 4HC  HD4  CD4  CA5  119.96  3.000
 4HC  CD3  CD4  CA5  120.16  3.000
 4HC  CA4  OA3  CA2  123.05  3.000
 4HC  HA6  OA6  CA6  111.35  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
 4HC  CONST_01  CA4  OA3  CA2  CA     0.00  0.0  0
 4HC  CONST_02  CA4  CA5  CA6  CA     0.00  0.0  0
 4HC  CONST_03  CD4  CA5  CA6  CA   180.00  0.0  0
 4HC  CONST_04  CA5  CA6  CA   CA2    0.00  0.0  0
 4HC  CONST_05  CA5  CA4  OA3  CA2    0.00  0.0  0
 4HC  CONST_06  CD1  CA4  OA3  CA2  180.00  0.0  0
 4HC  CONST_07  CD3  CD4  CA5  CA4    0.00  0.0  0
 4HC  CONST_08  CD3  CD2  CD1  CA4    0.00  0.0  0
 4HC  CONST_09  CD2  CD1  CA4  CA5    0.00  0.0  0
 4HC  CONST_10  CD2  CD3  CD4  CA5    0.00  0.0  0
 4HC  CONST_11  OA3  CA2  CA   CA6    0.00  0.0  0
 4HC  CONST_12  CD1  CA4  CA5  CA6  180.00  0.0  0
 4HC  CONST_13  OA3  CA4  CA5  CA6    0.00  0.0  0
 4HC  CONST_14  CD3  CD4  CA5  CA6  180.00  0.0  0
 4HC  CONST_15  CD4  CA5  CA4  CD1    0.00  0.0  0
 4HC  CONST_16  CD4  CD3  CD2  CD1    0.00  0.0  0
 4HC  CONST_17  OA3  CA4  CD1  CD2  180.00  0.0  0
 4HC  CONST_18  OA3  CA4  CA5  CD4  180.00  0.0  0
 4HC  CONST_19  OA6  CA6  CA   CA2  180.00  0.0  0
 4HC  CONST_20  OA6  CA6  CA5  CA4  180.00  0.0  0
 4HC  CONST_21  OA2  CA2  OA3  CA4  180.00  0.0  0
 4HC  CONST_22  OA2  CA2  CA   CA6  180.00  0.0  0
 4HC  CONST_23  OA6  CA6  CA5  CD4    0.00  0.0  0
 4HC  CONST_24  HD4  CD4  CA5  CA4  180.00  0.0  0
 4HC  CONST_25  HD2  CD2  CD1  CA4  180.00  0.0  0
 4HC  CONST_26  HD1  CD1  CA4  CA5  180.00  0.0  0
 4HC  CONST_27  HA   CA   CA6  CA5  180.00  0.0  0
 4HC  CONST_28  HD3  CD3  CD4  CA5  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
 4HC  plan-1  CA   0.020
 4HC  plan-1  CA2  0.020
 4HC  plan-1  OA2  0.020
 4HC  plan-1  OA3  0.020
 4HC  plan-2  CA4  0.020
 4HC  plan-2  CA5  0.020
 4HC  plan-2  CA6  0.020
 4HC  plan-2  CD1  0.020
 4HC  plan-2  CD2  0.020
 4HC  plan-2  CD3  0.020
 4HC  plan-2  CD4  0.020
 4HC  plan-2  OA3  0.020
 4HC  plan-2  HD1  0.020
 4HC  plan-2  HD2  0.020
 4HC  plan-2  HD3  0.020
 4HC  plan-2  HD4  0.020

