# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:18:28 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 6,7-bis(oxidanyl)chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2OC(=O)C=Cc2cc1O
#
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
 HFC  HFC  "6,7-bis(oxidanyl)chromen-2-one"
  ligand  19  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HFC
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
 HFC  C1   C  CR66  0   0.375  24.8769  21.1919  19.8204
 HFC  C2   C  CR66  0  -0.008  24.6564  19.9567  19.2202
 HFC  C3   C  CR16  0  -0.410  25.7272  19.0591  19.1074
 HFC  C4   C  CR6   0   0.306  26.9763  19.3872  19.5800
 HFC  C5   C  CR6   0   0.284  27.1731  20.6473  20.1883
 HFC  C6   C  CR16  0  -0.450  26.1275  21.5446  20.3071
 HFC  O7   O  O     0  -0.467  23.8768  22.0963  19.9464
 HFC  C8   C  CR6   0   0.536  22.6084  21.8775  19.5054
 HFC  C9   C  CR16  0  -0.478  22.3521  20.5952  18.8861
 HFC  C10  C  CR16  0  -0.121  23.3332  19.6823  18.7505
 HFC  O11  O  O     0  -0.430  21.8069  22.7648  19.6644
 HFC  O12  O  OH1   0  -0.627  28.4188  20.8905  20.6230
 HFC  O13  O  OH1   0  -0.627  27.9866  18.5045  19.4563
 HFC  H1   H  HCR6  0   0.279  25.5686  18.0936  18.6418
 HFC  H2   H  HCR6  0   0.299  26.2800  22.5125  20.7708
 HFC  H3   H  HCR6  0   0.286  21.3462  20.4081  18.5386
 HFC  H4   H  HCR6  0   0.289  23.1303  18.7264  18.2829
 HFC  H5   H  HOH1  0   0.490  28.4918  21.7609  21.0330
 HFC  H6   H  HOH1  0   0.474  28.8014  18.8598  19.8311

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
 HFC  C10  C9   double    1.347  0.020  1.347
 HFC  C10  C2   single    1.431  0.020  1.431
 HFC  C9   C8   single    1.447  0.020  1.447
 HFC  C3   C2   aromatic  1.402  0.020  1.402
 HFC  C3   C4   aromatic  1.375  0.020  1.375
 HFC  C2   C1   aromatic  1.391  0.020  1.391
 HFC  O13  C4   single    1.347  0.020  1.347
 HFC  C8   O11  double    1.206  0.020  1.206
 HFC  C8   O7   single    1.360  0.020  1.360
 HFC  C4   C5   aromatic  1.413  0.020  1.413
 HFC  C1   O7   single    1.354  0.020  1.354
 HFC  C1   C6   aromatic  1.387  0.020  1.387
 HFC  C5   C6   aromatic  1.383  0.020  1.383
 HFC  C5   O12  single    1.342  0.020  1.342
 HFC  C3   H1   single    0.930  0.020  1.080
 HFC  C6   H2   single    0.930  0.020  1.080
 HFC  C9   H3   single    0.930  0.020  1.080
 HFC  C10  H4   single    0.930  0.020  1.080
 HFC  O12  H5   single    0.850  0.020  0.980
 HFC  O13  H6   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
 HFC  O7   C1   C6   117.60  3.000
 HFC  C6   C1   C2   121.33  3.000
 HFC  O7   C1   C2   121.07  3.000
 HFC  C10  C2   C3   123.86  3.000
 HFC  C3   C2   C1   118.84  3.000
 HFC  C10  C2   C1   117.30  3.000
 HFC  H1   C3   C4   119.55  3.000
 HFC  H1   C3   C2   119.56  3.000
 HFC  C4   C3   C2   120.89  3.000
 HFC  O13  C4   C5   121.29  3.000
 HFC  C5   C4   C3   119.16  3.000
 HFC  O13  C4   C3   119.55  3.000
 HFC  O12  C5   C6   123.82  3.000
 HFC  O12  C5   C4   115.50  3.000
 HFC  C6   C5   C4   120.68  3.000
 HFC  H2   C6   C5   120.64  3.000
 HFC  H2   C6   C1   120.25  3.000
 HFC  C5   C6   C1   119.11  3.000
 HFC  C8   O7   C1   123.43  3.000
 HFC  O11  C8   C9   126.20  3.000
 HFC  O11  C8   O7   117.29  3.000
 HFC  C9   C8   O7   116.51  3.000
 HFC  H3   C9   C10  121.89  3.000
 HFC  H3   C9   C8   117.13  3.000
 HFC  C10  C9   C8   120.98  3.000
 HFC  H4   C10  C9   120.33  3.000
 HFC  H4   C10  C2   118.96  3.000
 HFC  C9   C10  C2   120.71  3.000
 HFC  H5   O12  C5   111.81  3.000
 HFC  H6   O13  C4   110.88  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
 HFC  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 HFC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 HFC  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 HFC  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 HFC  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 HFC  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 HFC  CONST_07  O12  C5   C6   C1    180.00   0.0  0
 HFC  CONST_08  O13  C4   C3   C2    180.00   0.0  0
 HFC  CONST_09  O12  C5   C4   C3    180.00   0.0  0
 HFC  CONST_10  O13  C4   C5   C6    180.00   0.0  0
 HFC  CONST_11  H1   C3   C2   C1    180.00   0.0  0
 HFC  CONST_12  H2   C6   C1   C2    180.00   0.0  0
 HFC  CONST_13  H2   C6   C5   C4    180.00   0.0  0
 HFC  CONST_14  H1   C3   C4   C5    180.00   0.0  0
 HFC  CONST_15  H2   C6   C1   O7      0.00   0.0  0
 HFC  CONST_16  H1   C3   C2   C10     0.00   0.0  0
 HFC  Var_01    C9   C10  C2   C1      0.27  30.0  1
 HFC  Var_02    C9   C8   O7   C1      0.57  30.0  1
 HFC  Var_03    C8   C9   C10  C2      0.18  30.0  1
 HFC  Var_04    C8   O7   C1   C2     -0.13  30.0  1
 HFC  Var_05    C9   C10  C2   C3   -179.67  30.0  1
 HFC  Var_06    C8   O7   C1   C6    179.65  30.0  1
 HFC  Var_07    C10  C9   C8   O7     -0.59  30.0  1
 HFC  Var_08    O11  C8   O7   C1   -179.36  30.0  1
 HFC  Var_09    O11  C8   C9   C10   179.33  30.0  1
 HFC  Var_10    H4   C10  C2   C1   -179.71  30.0  1
 HFC  Var_11    H3   C9   C10  C2   -179.99  30.0  1
 HFC  Var_12    H4   C10  C2   C3      0.36  30.0  1
 HFC  Var_13    H3   C9   C8   O7    179.58  30.0  1
 HFC  Var_14    H4   C10  C9   C8   -179.84  30.0  1
 HFC  Var_15    H3   C9   C8   O11    -0.50  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
 HFC  plan-1  O7   0.020
 HFC  plan-1  C8   0.020
 HFC  plan-1  C9   0.020
 HFC  plan-1  O11  0.020
 HFC  plan-2  C1   0.020
 HFC  plan-2  C2   0.020
 HFC  plan-2  C3   0.020
 HFC  plan-2  C4   0.020
 HFC  plan-2  C5   0.020
 HFC  plan-2  C6   0.020
 HFC  plan-2  O7   0.020
 HFC  plan-2  C10  0.020
 HFC  plan-2  O12  0.020
 HFC  plan-2  O13  0.020
 HFC  plan-2  H1   0.020
 HFC  plan-2  H2   0.020

