# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:53:38 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 7-methoxy-1-benzofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2cc(oc12)C(O)=O
#
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
 8YO  8YO  '7-methoxy-1-benzofuran-2-carboxylic acid'  ligand  21  14  .  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_8YO
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
 8YO  C1   C  CR6    0   0.289  -1.8880  -0.3567  -0.0230
 8YO  C2   C  CR16   0  -0.414  -2.8515   0.6419  -0.0092
 8YO  C3   C  CR16   0  -0.258  -2.4859   1.9992  -0.0055
 8YO  C4   C  CR16   0  -0.366  -1.1689   2.4069  -0.0152
 8YO  C5   C  CR56   0   0.068  -0.1837   1.4110  -0.0288
 8YO  C6   C  CR56   0   0.299  -0.5591   0.0705  -0.0320
 8YO  C7   C  CH3    0  -0.436  -3.4524  -2.1259  -0.0212
 8YO  C8   C  CR15   0  -0.401   1.2492   1.3869  -0.0398
 8YO  C9   C  CR5    0   0.193   1.6160   0.0835  -0.0469
 8YO  C10  C  C      0   0.346   2.9793  -0.5546  -0.0530
 8YO  O1   O  O2     0  -0.465  -2.1092  -1.6808  -0.0283
 8YO  O3   O  O      0  -0.586   3.9276   0.2501  -0.0565
 8YO  O7   O  O      0  -0.447   0.5231  -0.7305  -0.0432
 8YO  H1   H  HCR6   0   0.281  -3.9042   0.3927  -0.0009
 8YO  H2   H  HCR6   0   0.256  -3.2755   2.7389   0.0054
 8YO  H3   H  HCR6   0   0.250  -0.9074   3.4566  -0.0117
 8YO  H4   H  HCH3   0   0.230  -3.9844  -1.7928   0.8734
 8YO  H5   H  HCH3   0   0.230  -3.9970  -1.7832  -0.9046
 8YO  H6   H  HCH3   0   0.260  -3.4189  -3.2123  -0.0273
 8YO  H7   H  HCR5   0   0.260   1.9177   2.2320  -0.0404
 8YO  O2   O  OC    -1  -0.590   3.0130  -1.7955  -0.0527

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
 8YO  C10  O3  deloc     1.244  0.020  1.244
 8YO  C10  C9  single    1.505  0.020  1.505
 8YO  O7   C9  aromatic  1.363  0.020  1.363
 8YO  O7   C6  aromatic  1.346  0.020  1.346
 8YO  O1   C7  single    1.415  0.020  1.415
 8YO  O1   C1  single    1.343  0.020  1.343
 8YO  C9   C8  aromatic  1.354  0.020  1.354
 8YO  C6   C1  aromatic  1.396  0.020  1.396
 8YO  C6   C5  aromatic  1.392  0.020  1.392
 8YO  C1   C2  aromatic  1.388  0.020  1.388
 8YO  C8   C5  aromatic  1.433  0.020  1.433
 8YO  C5   C4  aromatic  1.401  0.020  1.401
 8YO  C2   C3  aromatic  1.406  0.020  1.406
 8YO  C4   C3  aromatic  1.379  0.020  1.379
 8YO  C2   H1  single    0.930  0.020  1.080
 8YO  C3   H2  single    0.930  0.020  1.080
 8YO  C4   H3  single    0.930  0.020  1.080
 8YO  C7   H4  single    0.970  0.020  1.090
 8YO  C7   H5  single    0.970  0.020  1.090
 8YO  C7   H6  single    0.970  0.020  1.090
 8YO  C8   H7  single    0.930  0.020  1.080
 8YO  C10  O2  deloc     1.241  0.020  1.241

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
 8YO  O1   C1   C6   117.31  3.000
 8YO  C6   C1   C2   116.16  3.000
 8YO  O1   C1   C2   126.53  3.000
 8YO  H1   C2   C3   118.39  3.000
 8YO  H1   C2   C1   120.66  3.000
 8YO  C3   C2   C1   120.95  3.000
 8YO  H2   C3   C4   119.67  3.000
 8YO  H2   C3   C2   118.05  3.000
 8YO  C4   C3   C2   122.27  3.000
 8YO  H3   C4   C5   121.32  3.000
 8YO  H3   C4   C3   121.18  3.000
 8YO  C5   C4   C3   117.49  3.000
 8YO  C8   C5   C6   104.68  3.000
 8YO  C8   C5   C4   135.66  3.000
 8YO  C6   C5   C4   119.66  3.000
 8YO  O7   C6   C5   110.86  3.000
 8YO  C5   C6   C1   123.46  3.000
 8YO  O7   C6   C1   125.67  3.000
 8YO  H6   C7   H5   108.92  3.000
 8YO  H6   C7   H4   108.92  3.000
 8YO  H5   C7   H4   108.88  3.000
 8YO  H6   C7   O1   106.56  3.000
 8YO  H5   C7   O1   111.74  3.000
 8YO  H4   C7   O1   111.74  3.000
 8YO  H7   C8   C9   125.93  3.000
 8YO  H7   C8   C5   127.38  3.000
 8YO  C9   C8   C5   106.69  3.000
 8YO  O7   C9   C10  118.24  3.000
 8YO  O7   C9   C8   110.96  3.000
 8YO  C10  C9   C8   130.80  3.000
 8YO  O2   C10  O3   128.76  3.000
 8YO  O2   C10  C9   116.64  3.000
 8YO  O3   C10  C9   114.60  3.000
 8YO  C7   O1   C1   117.82  3.000
 8YO  C9   O7   C6   106.81  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
 8YO  CONST_01  C9   O7   C6  C1  180.00   0.0  0
 8YO  CONST_02  C8   C5   C6  C1  180.00   0.0  0
 8YO  CONST_03  C4   C5   C6  C1    0.00   0.0  0
 8YO  CONST_04  C4   C3   C2  C1    0.00   0.0  0
 8YO  CONST_05  O7   C6   C1  C2  180.00   0.0  0
 8YO  CONST_06  C5   C6   C1  C2    0.00   0.0  0
 8YO  CONST_07  C5   C4   C3  C2    0.00   0.0  0
 8YO  CONST_08  C6   C1   C2  C3    0.00   0.0  0
 8YO  CONST_09  C6   C5   C4  C3    0.00   0.0  0
 8YO  CONST_10  C8   C5   C4  C3  180.00   0.0  0
 8YO  CONST_11  O7   C6   C5  C4  180.00   0.0  0
 8YO  CONST_12  C9   C8   C5  C4  180.00   0.0  0
 8YO  CONST_13  C9   O7   C6  C5    0.00   0.0  0
 8YO  CONST_14  O7   C9   C8  C5    0.00   0.0  0
 8YO  CONST_15  C8   C9   O7  C6    0.00   0.0  0
 8YO  CONST_16  C9   C8   C5  C6    0.00   0.0  0
 8YO  CONST_17  O7   C6   C5  C8    0.00   0.0  0
 8YO  CONST_18  O1   C1   C2  C3  180.00   0.0  0
 8YO  CONST_19  O1   C1   C6  C5  180.00   0.0  0
 8YO  CONST_20  C10  C9   C8  C5  180.00   0.0  0
 8YO  CONST_21  C10  C9   O7  C6  180.00   0.0  0
 8YO  CONST_22  O7   C6   C1  O1    0.00   0.0  0
 8YO  CONST_23  H2   C3   C2  C1  180.00   0.0  0
 8YO  CONST_24  H3   C4   C3  C2  180.00   0.0  0
 8YO  CONST_25  H7   C8   C5  C4    0.00   0.0  0
 8YO  CONST_26  H1   C2   C3  C4  180.00   0.0  0
 8YO  Var_01    O3   C10  C9  C8   -0.27  30.0  2
 8YO  Var_02    H4   C7   O1  C1  -61.15  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
 8YO  plan-1  C1   0.020
 8YO  plan-1  C2   0.020
 8YO  plan-1  C3   0.020
 8YO  plan-1  C4   0.020
 8YO  plan-1  C5   0.020
 8YO  plan-1  C6   0.020
 8YO  plan-1  C8   0.020
 8YO  plan-1  C9   0.020
 8YO  plan-1  C10  0.020
 8YO  plan-1  O1   0.020
 8YO  plan-1  O7   0.020
 8YO  plan-1  H1   0.020
 8YO  plan-1  H2   0.020
 8YO  plan-1  H3   0.020
 8YO  plan-1  H7   0.020
 8YO  plan-2  C9   0.020
 8YO  plan-2  C10  0.020
 8YO  plan-2  O3   0.020
 8YO  plan-2  O2   0.020

