# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:44:16 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 5,7-dihydroxy-4H-1-benzopyran-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)c2C(=O)C=COc2c1
#
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
 B7S  B7S  5,7-dihydroxy-4H-1-benzopyran-4-one  ligand  19  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B7S
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
 B7S  C10   C  CR6   0   0.503   1.7784   0.6536  0.0735
 B7S  C01   C  CR16  0  -0.469   2.6325  -0.5107  0.0488
 B7S  C02   C  CR16  0   0.075   2.0935  -1.7384  0.0445
 B7S  C04   C  CR66  0   0.418  -0.0966  -0.9556  0.0836
 B7S  C05   C  CR16  0  -0.506  -1.4397  -1.2815  0.0978
 B7S  C06   C  CR6   0   0.400  -2.3620  -0.2384  0.1206
 B7S  C07   C  CR16  0  -0.454  -1.9534   1.0975  0.1302
 B7S  C08   C  CR6   0   0.409  -0.6053   1.4020  0.1149
 B7S  C09   C  CR66  0  -0.351   0.3610   0.3651  0.0909
 B7S  O03   O  O     0  -0.428   0.7818  -1.9824  0.0619
 B7S  O11   O  O     0  -0.502   2.2163   1.8135  0.0801
 B7S  O12   O  OH1   0  -0.629  -0.2225   2.6740  0.1223
 B7S  O13   O  OH1   0  -0.615  -3.6790  -0.4641  0.1338
 B7S  H011  H  HCR6  0   0.294   3.7076  -0.4029  0.0330
 B7S  H021  H  HCR6  0   0.316   2.6727  -2.6510  0.0267
 B7S  H051  H  HCR6  0   0.296  -1.7540  -2.3180  0.0912
 B7S  H071  H  HCR6  0   0.282  -2.6907   1.8901  0.1480
 B7S  H121  H  HOH1  0   0.477   0.7659   2.6880  0.1094
 B7S  H131  H  HOH1  0   0.484  -3.8666  -1.4101  0.1198

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
 B7S  O13  C06   single    1.336  0.020  1.336
 B7S  C06  C05   aromatic  1.392  0.020  1.392
 B7S  C06  C07   aromatic  1.397  0.020  1.397
 B7S  C05  C04   aromatic  1.382  0.020  1.382
 B7S  C07  C08   aromatic  1.382  0.020  1.382
 B7S  C04  O03   single    1.351  0.020  1.351
 B7S  C04  C09   aromatic  1.398  0.020  1.398
 B7S  C08  C09   aromatic  1.418  0.020  1.418
 B7S  C08  O12   single    1.328  0.020  1.328
 B7S  O03  C02   single    1.334  0.020  1.334
 B7S  C09  C10   single    1.447  0.020  1.447
 B7S  C02  C01   double    1.341  0.020  1.341
 B7S  C10  C01   single    1.444  0.020  1.444
 B7S  C10  O11   double    1.240  0.020  1.240
 B7S  C01  H011  single    0.930  0.020  1.080
 B7S  C02  H021  single    0.930  0.020  1.080
 B7S  C05  H051  single    0.930  0.020  1.080
 B7S  C07  H071  single    0.930  0.020  1.080
 B7S  O12  H121  single    0.850  0.020  0.980
 B7S  O13  H131  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
 B7S  O11   C10  C09  122.18  3.000
 B7S  O11   C10  C01  123.05  3.000
 B7S  C09   C10  C01  114.77  3.000
 B7S  H011  C01  C02  119.42  3.000
 B7S  H011  C01  C10  120.55  3.000
 B7S  C02   C01  C10  120.03  3.000
 B7S  H021  C02  O03  111.87  3.000
 B7S  H021  C02  C01  123.89  3.000
 B7S  O03   C02  C01  124.23  3.000
 B7S  O03   C04  C09  120.35  3.000
 B7S  C09   C04  C05  122.74  3.000
 B7S  O03   C04  C05  116.91  3.000
 B7S  H051  C05  C06  121.65  3.000
 B7S  H051  C05  C04  120.49  3.000
 B7S  C06   C05  C04  117.85  3.000
 B7S  O13   C06  C07  116.72  3.000
 B7S  C07   C06  C05  121.51  3.000
 B7S  O13   C06  C05  121.77  3.000
 B7S  H071  C07  C08  120.21  3.000
 B7S  H071  C07  C06  120.06  3.000
 B7S  C08   C07  C06  119.73  3.000
 B7S  O12   C08  C09  120.27  3.000
 B7S  O12   C08  C07  119.47  3.000
 B7S  C09   C08  C07  120.26  3.000
 B7S  C08   C09  C04  117.91  3.000
 B7S  C08   C09  C10  121.48  3.000
 B7S  C04   C09  C10  120.61  3.000
 B7S  C04   O03  C02  120.01  3.000
 B7S  H121  O12  C08  107.55  3.000
 B7S  H131  O13  C06  110.93  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
 B7S  CONST_01  C07   C06  C05  C04    0.00   0.0  0
 B7S  CONST_02  C07   C08  C09  C04    0.00   0.0  0
 B7S  CONST_03  C08   C07  C06  C05    0.00   0.0  0
 B7S  CONST_04  C08   C09  C04  C05    0.00   0.0  0
 B7S  CONST_05  C09   C04  C05  C06    0.00   0.0  0
 B7S  CONST_06  C09   C08  C07  C06    0.00   0.0  0
 B7S  CONST_07  O12   C08  C09  C10    0.00   0.0  0
 B7S  CONST_08  O13   C06  C05  C04  180.00   0.0  0
 B7S  CONST_09  O12   C08  C09  C04  180.00   0.0  0
 B7S  CONST_10  O12   C08  C07  C06  180.00   0.0  0
 B7S  CONST_11  O13   C06  C07  C08  180.00   0.0  0
 B7S  CONST_12  H071  C07  C06  C05  180.00   0.0  0
 B7S  CONST_13  H051  C05  C06  C07  180.00   0.0  0
 B7S  Var_01    O03   C02  C01  C10   -0.01  30.0  1
 B7S  Var_02    C04   C09  C10  C01    0.01  30.0  1
 B7S  Var_03    C05   C04  O03  C02  179.86  30.0  1
 B7S  Var_04    C09   C10  C01  C02   -0.04  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
 B7S  plan-1  C10   0.020
 B7S  plan-1  C01   0.020
 B7S  plan-1  C09   0.020
 B7S  plan-1  O11   0.020
 B7S  plan-2  C10   0.020
 B7S  plan-2  C04   0.020
 B7S  plan-2  C05   0.020
 B7S  plan-2  C06   0.020
 B7S  plan-2  C07   0.020
 B7S  plan-2  C08   0.020
 B7S  plan-2  C09   0.020
 B7S  plan-2  O03   0.020
 B7S  plan-2  O12   0.020
 B7S  plan-2  O13   0.020
 B7S  plan-2  H051  0.020
 B7S  plan-2  H071  0.020

