# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 05:12:47 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2,3-dihydro-1-benzofuran-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2OCCc2c1
#
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
 3A9  3A9  '2,3-dihydro-1-benzofuran-5-carboxylic acid'  ligand  19  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_3A9
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
 3A9  C1   C  C      0   0.395  -2.6788   0.2256  -0.0346
 3A9  O1   O  OC    -1  -0.600  -3.4677  -0.7405  -0.0338
 3A9  C2   C  CR6    0  -0.117  -1.1937  -0.0973  -0.0163
 3A9  O2   O  O      0  -0.599  -2.9891   1.4339  -0.0499
 3A9  C3   C  CR16   0  -0.293  -0.7493  -1.4180   0.0085
 3A9  O3   O  O      0  -0.495   2.8534  -0.8396   0.0352
 3A9  C4   C  CR16   0  -0.347   0.6040  -1.7444   0.0299
 3A9  C5   C  CR56   0   0.398   1.5117  -0.6999   0.0222
 3A9  C6   C  CH2    0  -0.185   3.4329   0.4653   0.2312
 3A9  C7   C  CH2    0  -0.520   2.3268   1.4906  -0.0626
 3A9  C8   C  CR56   0  -0.013   1.0999   0.6261  -0.0063
 3A9  C9   C  CR16   0  -0.364  -0.2449   0.9310  -0.0273
 3A9  H3   H  HCR6   0   0.243  -1.4793  -2.2164   0.0161
 3A9  H4   H  HCR6   0   0.253   0.9307  -2.7765   0.0526
 3A9  H6A  H  HCH2   0   0.235   3.7758   0.5378   1.2661
 3A9  H6B  H  HCH2   0   0.243   4.2951   0.5580  -0.4272
 3A9  H7A  H  HCH2   0   0.265   2.3227   2.2970   0.6709
 3A9  H7B  H  HCH2   0   0.262   2.4433   1.9459  -1.0491
 3A9  H9   H  HCR6   0   0.238  -0.5749   1.9619  -0.0524

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
 3A9  O2  C1   deloc     1.248  0.020  1.248
 3A9  C1  O1   deloc     1.247  0.020  1.247
 3A9  C1  C2   single    1.520  0.020  1.520
 3A9  C3  C2   aromatic  1.394  0.020  1.394
 3A9  C2  C9   aromatic  1.399  0.020  1.399
 3A9  C3  C4   aromatic  1.392  0.020  1.392
 3A9  C3  H3   single    0.930  0.020  1.080
 3A9  C5  O3   single    1.349  0.020  1.349
 3A9  O3  C6   single    1.441  0.020  1.441
 3A9  C4  C5   aromatic  1.384  0.020  1.384
 3A9  C4  H4   single    0.930  0.020  1.080
 3A9  C5  C8   aromatic  1.389  0.020  1.389
 3A9  C7  C6   single    1.537  0.020  1.537
 3A9  C6  H6A  single    0.970  0.020  1.090
 3A9  C6  H6B  single    0.970  0.020  1.090
 3A9  C8  C7   single    1.502  0.020  1.502
 3A9  C7  H7A  single    0.970  0.020  1.090
 3A9  C7  H7B  single    0.970  0.020  1.090
 3A9  C9  C8   aromatic  1.379  0.020  1.379
 3A9  C9  H9   single    0.930  0.020  1.080

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
 3A9  O2   C1  C2   116.67  3.000
 3A9  C2   C1  O1   116.97  3.000
 3A9  O2   C1  O1   126.36  3.000
 3A9  C9   C2  C3   118.71  3.000
 3A9  C9   C2  C1   120.42  3.000
 3A9  C3   C2  C1   120.87  3.000
 3A9  H3   C3  C4   118.87  3.000
 3A9  H3   C3  C2   118.96  3.000
 3A9  C4   C3  C2   122.17  3.000
 3A9  C6   O3  C5   107.91  3.000
 3A9  H4   C4  C5   121.44  3.000
 3A9  H4   C4  C3   121.14  3.000
 3A9  C5   C4  C3   117.42  3.000
 3A9  C8   C5  C4   121.75  3.000
 3A9  C8   C5  O3   113.20  3.000
 3A9  C4   C5  O3   125.04  3.000
 3A9  H6B  C6  H6A  108.58  3.000
 3A9  H6B  C6  C7   113.43  3.000
 3A9  H6A  C6  C7   111.27  3.000
 3A9  H6B  C6  O3   108.25  3.000
 3A9  H6A  C6  O3   108.36  3.000
 3A9  C7   C6  O3   106.78  3.000
 3A9  H7B  C7  H7A  107.43  3.000
 3A9  H7B  C7  C8   111.15  3.000
 3A9  H7A  C7  C8   113.43  3.000
 3A9  H7B  C7  C6   111.95  3.000
 3A9  H7A  C7  C6   111.57  3.000
 3A9  C8   C7  C6   101.36  3.000
 3A9  C9   C8  C7   131.97  3.000
 3A9  C9   C8  C5   120.04  3.000
 3A9  C7   C8  C5   107.94  3.000
 3A9  H9   C9  C8   120.53  3.000
 3A9  H9   C9  C2   119.55  3.000
 3A9  C8   C9  C2   119.91  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
 3A9  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 3A9  CONST_02  C5  C8  C9  C2    0.00   0.0  0
 3A9  CONST_03  C8  C9  C2  C3    0.00   0.0  0
 3A9  CONST_04  C8  C5  C4  C3    0.00   0.0  0
 3A9  CONST_05  C9  C2  C3  C4    0.00   0.0  0
 3A9  CONST_06  C9  C8  C5  C4    0.00   0.0  0
 3A9  CONST_07  C4  C3  C2  C1  180.00   0.0  0
 3A9  CONST_08  C8  C9  C2  C1  180.00   0.0  0
 3A9  CONST_09  H4  C4  C3  C2  180.00   0.0  0
 3A9  CONST_10  H9  C9  C2  C3  180.00   0.0  0
 3A9  CONST_11  H3  C3  C4  C5  180.00   0.0  0
 3A9  Var_01    C8  C7  C6  O3   16.21  30.0  1
 3A9  Var_02    C7  C6  O3  C5  -16.01  30.0  1
 3A9  Var_03    C6  C7  C8  C5  -11.15  30.0  1
 3A9  Var_04    C8  C5  O3  C6    9.08  30.0  1
 3A9  Var_05    C3  C2  C1  O1   -0.38  30.0  2

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
 3A9  plan-1  C1  0.020
 3A9  plan-1  O1  0.020
 3A9  plan-1  C2  0.020
 3A9  plan-1  O2  0.020
 3A9  plan-2  C1  0.020
 3A9  plan-2  C2  0.020
 3A9  plan-2  C3  0.020
 3A9  plan-2  O3  0.020
 3A9  plan-2  C4  0.020
 3A9  plan-2  C5  0.020
 3A9  plan-2  C7  0.020
 3A9  plan-2  C8  0.020
 3A9  plan-2  C9  0.020
 3A9  plan-2  H3  0.020
 3A9  plan-2  H4  0.020
 3A9  plan-2  H9  0.020

