# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:07:14 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  25  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  CR66  0  -0.013   0.0504   0.3102   0.4513
 F95  C2   C  CR66  0   0.305  -1.1115  -0.4225   0.2026
 F95  C3   C  CR6   0   0.186  -2.3528   0.1825   0.0596
 F95  C4   C  CR6   0   0.306  -2.4338   1.5716   0.1660
 F95  C5   C  CR16  0  -0.345  -1.2826   2.3196   0.4127
 F95  C6   C  CR16  0  -0.355  -0.0598   1.6997   0.5529
 F95  O1   O  OH1   0  -0.631  -3.4969  -0.4888  -0.1800
 F95  O2   O  OH1   0  -0.620  -3.6031   2.2136   0.0349
 F95  O3   O  O     0  -0.481  -1.0932  -1.7721   0.0892
 F95  C7   C  CR6   0   0.563   0.0421  -2.5090   0.2199
 F95  C8   C  CR16  0  -0.565   1.2578  -1.7757   0.4853
 F95  C9   C  CR6   0   0.319   1.2785  -0.4310   0.5903
 F95  O4   O  O     0  -0.431  -0.0582  -3.7044   0.1049
 F95  C10  C  CH2   0  -0.722   2.5611   0.2861   0.8681
 F95  C11  C  C     0   0.560   3.1059   0.9759  -0.3602
 F95  O5   O  OH1   0  -0.586   4.1559   1.7266  -0.0621
 F95  O6   O  O     0  -0.423   2.6616   0.8473  -1.4707
 F95  H1   H  HCR6  0   0.280  -1.3645   3.3953   0.4948
 F95  H2   H  HCR6  0   0.263   0.8117   2.3074   0.7541
 F95  H3   H  HOH1  0   0.487  -3.3654  -1.4441  -0.1592
 F95  H4   H  HOH1  0   0.480  -4.3278   1.5905  -0.1011
 F95  H5   H  HCR6  0   0.288   2.1590  -2.3633   0.5957
 F95  H6   H  HCH2  0   0.316   2.4382   1.0141   1.6737
 F95  H7   H  HCH2  0   0.335   3.3176  -0.4216   1.2165
 F95  H8   H  HOH1  0   0.486   4.5136   2.1358  -0.8647

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    1.205  0.020  1.205
 F95  C7   C8   single    1.444  0.020  1.444
 F95  C7   O3   single    1.360  0.020  1.360
 F95  C8   C9   double    1.349  0.020  1.349
 F95  C9   C10  single    1.496  0.020  1.496
 F95  C9   C1   single    1.441  0.020  1.441
 F95  C10  C11  single    1.510  0.020  1.510
 F95  O3   C2   single    1.354  0.020  1.354
 F95  C1   C2   aromatic  1.396  0.020  1.396
 F95  C1   C6   aromatic  1.398  0.020  1.398
 F95  C2   C3   aromatic  1.388  0.020  1.388
 F95  C6   C5   aromatic  1.378  0.020  1.378
 F95  C3   O1   single    1.348  0.020  1.348
 F95  C3   C4   aromatic  1.396  0.020  1.396
 F95  C5   C4   aromatic  1.395  0.020  1.395
 F95  C4   O2   single    1.340  0.020  1.340
 F95  O6   C11  double    1.203  0.020  1.203
 F95  C11  O5   single    1.325  0.020  1.325
 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
 F95  O5   H8   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
 F95  C9   C1   C6   124.86  3.000
 F95  C6   C1   C2   117.98  3.000
 F95  C9   C1   C2   117.16  3.000
 F95  O3   C2   C3   115.96  3.000
 F95  C3   C2   C1   122.26  3.000
 F95  O3   C2   C1   121.78  3.000
 F95  O1   C3   C4   117.38  3.000
 F95  C4   C3   C2   118.54  3.000
 F95  O1   C3   C2   124.07  3.000
 F95  O2   C4   C5   118.72  3.000
 F95  O2   C4   C3   121.33  3.000
 F95  C5   C4   C3   119.96  3.000
 F95  H1   C5   C6   120.45  3.000
 F95  H1   C5   C4   118.95  3.000
 F95  C6   C5   C4   120.60  3.000
 F95  H2   C6   C5   118.76  3.000
 F95  H2   C6   C1   120.58  3.000
 F95  C5   C6   C1   120.65  3.000
 F95  H3   O1   C3   111.94  3.000
 F95  H4   O2   C4   111.07  3.000
 F95  C7   O3   C2   122.90  3.000
 F95  O4   C7   C8   126.24  3.000
 F95  C8   C7   O3   116.44  3.000
 F95  O4   C7   O3   117.32  3.000
 F95  H5   C8   C9   121.39  3.000
 F95  H5   C8   C7   116.38  3.000
 F95  C9   C8   C7   122.22  3.000
 F95  C10  C9   C8   120.37  3.000
 F95  C10  C9   C1   120.14  3.000
 F95  C8   C9   C1   119.48  3.000
 F95  H7   C10  H6   105.92  3.000
 F95  H7   C10  C11  107.78  3.000
 F95  H6   C10  C11  109.62  3.000
 F95  H7   C10  C9   110.03  3.000
 F95  H6   C10  C9   111.09  3.000
 F95  C11  C10  C9   112.16  3.000
 F95  O6   C11  O5   124.13  3.000
 F95  O5   C11  C10  111.20  3.000
 F95  O6   C11  C10  124.66  3.000
 F95  H8   O5   C11  110.21  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  CONST_14  H8   O5   C11  C10  180.00   0.0  0
 F95  Var_01    C7   C8   C9   C1     0.78  30.0  1
 F95  Var_02    C8   C7   O3   C2    -0.26  30.0  1
 F95  Var_03    C8   C9   C1   C2    -0.40  30.0  1
 F95  Var_04    C9   C8   C7   O3    -0.46  30.0  1
 F95  Var_05    C11  C10  C9   C1   -75.88  30.0  3
 F95  Var_06    O6   C11  C10  C9    -8.18  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-1  H8   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

