# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:40:39 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC1=CC(=O)Oc2c(O)c(O)ccc12
#
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
 F95  F95  '(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid'  ligand  24  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F95
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
 F95  C1   C  CR6    0  -0.023   0.0401   0.2099   0.4139
 F95  C2   C  CR6    0   0.309  -1.0655  -0.5921   0.1250
 F95  C3   C  C      0   0.208  -2.3465  -0.0686  -0.0110
 F95  C4   C  C      0   0.267  -2.5190   1.3059   0.1479
 F95  C5   C  C1     0  -0.374  -1.4271   2.1243   0.4324
 F95  C6   C  C1     0  -0.350  -0.1650   1.5838   0.5590
 F95  O1   O  OH1    0  -0.620  -3.3613  -0.9088  -0.2890
 F95  O2   O  OH1    0  -0.634  -3.7795   1.7577   0.0115
 F95  O3   O  O      0  -0.464  -0.9528  -1.9302  -0.0396
 F95  C7   C  CR6    0   0.545   0.2329  -2.5830   0.0791
 F95  C8   C  CR16   0  -0.579   1.3860  -1.7825   0.3978
 F95  C9   C  CR6    0   0.346   1.3229  -0.4401   0.5518
 F95  O4   O  O      0  -0.451   0.2172  -3.7802  -0.0886
 F95  C10  C  CH2    0  -0.734   2.5390   0.3557   0.8695
 F95  C11  C  C      0   0.434   3.0962   1.1426  -0.3516
 F95  O5   O  OC    -1  -0.610   4.0869   1.8546  -0.1107
 F95  O6   O  O      0  -0.584   2.5186   0.9828  -1.4386
 F95  H1   H  H      0   0.283  -1.5747   3.1910   0.5505
 F95  H2   H  H      0   0.264   0.6655   2.2384   0.7809
 F95  H3   H  HOH1   0   0.478  -4.1951  -0.4254  -0.3253
 F95  H4   H  HOH1   0   0.488  -3.8219   2.7139   0.1250
 F95  H5   H  HCR6   0   0.271   2.3221  -2.3132   0.5093
 F95  H6   H  HCH2   0   0.259   2.3357   1.0604   1.6806
 F95  H7   H  HCH2   0   0.272   3.3240  -0.3089   1.2382

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
 F95  O4   C7   double    1.209  0.020  1.209
 F95  C7   C8   single    1.439  0.020  1.439
 F95  C7   O3   single    1.359  0.020  1.359
 F95  C8   C9   double    1.353  0.020  1.353
 F95  C9   C10  single    1.488  0.020  1.488
 F95  C9   C1   single    1.445  0.020  1.445
 F95  C10  C11  single    1.556  0.020  1.556
 F95  O3   C2   single    1.353  0.020  1.353
 F95  C1   C2   aromatic  1.396  0.020  1.396
 F95  C1   C6   aromatic  1.397  0.020  1.397
 F95  C2   C3   aromatic  1.391  0.020  1.391
 F95  C6   C5   aromatic  1.379  0.020  1.379
 F95  C3   O1   single    1.347  0.020  1.347
 F95  C3   C4   aromatic  1.394  0.020  1.394
 F95  C5   C4   aromatic  1.394  0.020  1.394
 F95  C4   O2   single    1.346  0.020  1.346
 F95  O6   C11  deloc     1.241  0.020  1.241
 F95  C11  O5   deloc     1.244  0.020  1.244
 F95  C5   H1   single    0.930  0.020  1.080
 F95  C6   H2   single    0.930  0.020  1.080
 F95  O1   H3   single    0.850  0.020  0.980
 F95  O2   H4   single    0.850  0.020  0.980
 F95  C8   H5   single    0.930  0.020  1.080
 F95  C10  H6   single    0.970  0.020  1.090
 F95  C10  H7   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
 F95  C9   C1   C6   124.27  3.000
 F95  C6   C1   C2   118.05  3.000
 F95  C9   C1   C2   117.68  3.000
 F95  O3   C2   C3   115.93  3.000
 F95  C3   C2   C1   122.24  3.000
 F95  O3   C2   C1   121.83  3.000
 F95  O1   C3   C4   123.05  3.000
 F95  C4   C3   C2   118.29  3.000
 F95  O1   C3   C2   118.65  3.000
 F95  O2   C4   C5   123.86  3.000
 F95  O2   C4   C3   115.80  3.000
 F95  C5   C4   C3   120.34  3.000
 F95  H1   C5   C6   120.05  3.000
 F95  H1   C5   C4   119.58  3.000
 F95  C6   C5   C4   120.37  3.000
 F95  H2   C6   C5   119.01  3.000
 F95  H2   C6   C1   120.29  3.000
 F95  C5   C6   C1   120.70  3.000
 F95  H3   O1   C3   110.28  3.000
 F95  H4   O2   C4   111.24  3.000
 F95  C7   O3   C2   122.50  3.000
 F95  O4   C7   C8   126.29  3.000
 F95  C8   C7   O3   116.82  3.000
 F95  O4   C7   O3   116.89  3.000
 F95  H5   C8   C9   121.03  3.000
 F95  H5   C8   C7   116.31  3.000
 F95  C9   C8   C7   122.67  3.000
 F95  C10  C9   C8   121.13  3.000
 F95  C10  C9   C1   120.37  3.000
 F95  C8   C9   C1   118.49  3.000
 F95  H7   C10  H6   105.97  3.000
 F95  H7   C10  C11  108.37  3.000
 F95  H6   C10  C11  108.83  3.000
 F95  H7   C10  C9   109.52  3.000
 F95  H6   C10  C9   110.56  3.000
 F95  C11  C10  C9   113.31  3.000
 F95  O6   C11  O5   127.89  3.000
 F95  O5   C11  C10  115.01  3.000
 F95  O6   C11  C10  117.10  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
 F95  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 F95  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 F95  CONST_03  C5   C6   C1   C2    0.00   0.0  0
 F95  CONST_04  C5   C4   C3   C2    0.00   0.0  0
 F95  CONST_05  C6   C1   C2   C3    0.00   0.0  0
 F95  CONST_06  C6   C5   C4   C3    0.00   0.0  0
 F95  CONST_07  O1   C3   C2   C1  180.00   0.0  0
 F95  CONST_08  O2   C4   C3   C2  180.00   0.0  0
 F95  CONST_09  O1   C3   C4   C5  180.00   0.0  0
 F95  CONST_10  O2   C4   C5   C6  180.00   0.0  0
 F95  CONST_11  O3   C2   C3   O1    0.00   0.0  0
 F95  CONST_12  H1   C5   C6   C1  180.00   0.0  0
 F95  CONST_13  H2   C6   C1   C2  180.00   0.0  0
 F95  Var_01    C7   C8   C9   C1    1.16  30.0  1
 F95  Var_02    C8   C7   O3   C2    0.24  30.0  1
 F95  Var_03    C8   C9   C1   C2   -0.14  30.0  1
 F95  Var_04    C9   C8   C7   O3   -1.22  30.0  1
 F95  Var_05    C11  C10  C9   C1  -76.54  30.0  3
 F95  Var_06    O6   C11  C10  C9   -2.88  30.0  3

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
 F95  plan-1  C10  0.020
 F95  plan-1  C11  0.020
 F95  plan-1  O5   0.020
 F95  plan-1  O6   0.020
 F95  plan-2  C1   0.020
 F95  plan-2  C2   0.020
 F95  plan-2  C3   0.020
 F95  plan-2  C4   0.020
 F95  plan-2  C5   0.020
 F95  plan-2  C6   0.020
 F95  plan-2  O1   0.020
 F95  plan-2  O2   0.020
 F95  plan-2  O3   0.020
 F95  plan-2  C9   0.020
 F95  plan-2  H1   0.020
 F95  plan-2  H2   0.020
 F95  plan-3  O3   0.020
 F95  plan-3  C7   0.020
 F95  plan-3  C8   0.020
 F95  plan-3  O4   0.020

