# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 04:27:09 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: (6-phenyl-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1coc2cc(ccc12)c3ccccc3
#
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
 XPV  XPV  '(6-phenyl-1-benzofuran-3-yl)acetic acid'  ligand  30  19  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XPV
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
 XPV  O    O  O      0  -0.590  20.6663   -6.2164   0.2498
 XPV  C10  C  CR16   0  -0.267  17.7145  -14.8418   6.6347
 XPV  C11  C  CR16   0  -0.238  18.4757  -13.7433   7.0117
 XPV  C12  C  CR16   0  -0.311  18.8061  -12.7682   6.0822
 XPV  O2   O  O      0  -0.444  21.4050   -9.5491   2.7343
 XPV  C13  C  CR16   0  -0.312  17.8354  -11.4837   2.7456
 XPV  C14  C  CR16   0  -0.345  18.1361  -10.5349   1.7867
 XPV  O1   O  OC    -1  -0.610  18.8848   -6.1666  -1.0937
 XPV  C2   C  CR5    0   0.039  20.0475   -8.9025   1.0446
 XPV  C1   C  CH2    0  -0.699  19.4967   -8.2608  -0.1829
 XPV  C    C  C      0   0.421  19.6998   -6.7320  -0.3399
 XPV  C3   C  CR15   0  -0.037  21.2492   -8.7416   1.6424
 XPV  C4   C  CR56   0   0.394  20.2663  -10.2594   2.8527
 XPV  C5   C  CR16   0  -0.409  19.9898  -11.2104   3.8168
 XPV  C6   C  CR6    0   0.067  18.7467  -11.8381   3.7597
 XPV  C7   C  CR6    0   0.094  18.3885  -12.8714   4.7533
 XPV  C8   C  CR16   0  -0.314  17.6254  -13.9829   4.3875
 XPV  C9   C  CR16   0  -0.237  17.2896  -14.9556   5.3177
 XPV  C15  C  CR56   0   0.013  19.3808   -9.9079   1.8334
 XPV  H3   H  HCR6   0   0.251  19.3799  -11.9070   6.4020
 XPV  H4   H  HCR6   0   0.249  16.8614  -11.9554   2.7259
 XPV  H5   H  HCR6   0   0.250  17.4121  -10.2858   1.0210
 XPV  H7   H  HCH2   0   0.234  18.4323   -8.4917  -0.2625
 XPV  H8   H  HCH2   0   0.251  19.9538   -8.7257  -1.0649
 XPV  H9   H  HCR5   0   0.271  22.0866   -8.1040   1.4157
 XPV  H10  H  HCR6   0   0.264  20.7229  -11.4707   4.5700
 XPV  H11  H  HCR6   0   0.251  17.3048  -14.1027   3.3601
 XPV  H12  H  HCR6   0   0.255  16.7011  -15.8100   5.0087
 XPV  H1   H  HCR6   0   0.254  17.4554  -15.6020   7.3601
 XPV  H2   H  HCR6   0   0.255  18.8080  -13.6391   8.0367

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
 XPV  O    C    deloc     1.244  0.020  1.244
 XPV  C1   C    single    1.550  0.020  1.550
 XPV  C1   C2   single    1.491  0.020  1.491
 XPV  C    O1   deloc     1.246  0.020  1.246
 XPV  C2   C3   aromatic  1.352  0.020  1.352
 XPV  C2   C15  aromatic  1.441  0.020  1.441
 XPV  C3   O2   aromatic  1.367  0.020  1.367
 XPV  C14  C15  aromatic  1.395  0.020  1.395
 XPV  C14  C13  aromatic  1.382  0.020  1.382
 XPV  C15  C4   aromatic  1.395  0.020  1.395
 XPV  C13  C6   aromatic  1.409  0.020  1.409
 XPV  O2   C4   aromatic  1.347  0.020  1.347
 XPV  C4   C5   aromatic  1.382  0.020  1.382
 XPV  C6   C5   aromatic  1.394  0.020  1.394
 XPV  C6   C7   single    1.478  0.020  1.478
 XPV  C8   C7   aromatic  1.397  0.020  1.397
 XPV  C8   C9   aromatic  1.387  0.020  1.387
 XPV  C7   C12  aromatic  1.397  0.020  1.397
 XPV  C9   C10  aromatic  1.389  0.020  1.389
 XPV  C12  C11  aromatic  1.387  0.020  1.387
 XPV  C10  C11  aromatic  1.389  0.020  1.389
 XPV  C10  H1   single    0.930  0.020  1.080
 XPV  C11  H2   single    0.930  0.020  1.080
 XPV  C12  H3   single    0.930  0.020  1.080
 XPV  C13  H4   single    0.930  0.020  1.080
 XPV  C14  H5   single    0.930  0.020  1.080
 XPV  C1   H7   single    0.970  0.020  1.090
 XPV  C1   H8   single    0.970  0.020  1.090
 XPV  C3   H9   single    0.930  0.020  1.080
 XPV  C5   H10  single    0.930  0.020  1.080
 XPV  C8   H11  single    0.930  0.020  1.080
 XPV  C9   H12  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
 XPV  H1   C10  C9   120.33  3.000
 XPV  H1   C10  C11  120.32  3.000
 XPV  C9   C10  C11  119.35  3.000
 XPV  H2   C11  C12  119.58  3.000
 XPV  H2   C11  C10  120.10  3.000
 XPV  C12  C11  C10  120.31  3.000
 XPV  H3   C12  C7   119.87  3.000
 XPV  H3   C12  C11  119.16  3.000
 XPV  C7   C12  C11  120.96  3.000
 XPV  C4   O2   C3   106.58  3.000
 XPV  H4   C13  C6   119.05  3.000
 XPV  H4   C13  C14  118.84  3.000
 XPV  C6   C13  C14  122.10  3.000
 XPV  H5   C14  C15  121.13  3.000
 XPV  H5   C14  C13  120.21  3.000
 XPV  C15  C14  C13  118.66  3.000
 XPV  C15  C2   C3   104.61  3.000
 XPV  C15  C2   C1   125.45  3.000
 XPV  C3   C2   C1   129.90  3.000
 XPV  H8   C1   H7   104.95  3.000
 XPV  H8   C1   C    106.38  3.000
 XPV  H7   C1   C    109.20  3.000
 XPV  H8   C1   C2   109.00  3.000
 XPV  H7   C1   C2   109.22  3.000
 XPV  C    C1   C2   117.36  3.000
 XPV  C1   C    O1   115.03  3.000
 XPV  O1   C    O    127.37  3.000
 XPV  C1   C    O    117.55  3.000
 XPV  H9   C3   C2   131.98  3.000
 XPV  H9   C3   O2   115.43  3.000
 XPV  C2   C3   O2   112.59  3.000
 XPV  C15  C4   C5   123.77  3.000
 XPV  C5   C4   O2   126.38  3.000
 XPV  C15  C4   O2   109.84  3.000
 XPV  H10  C5   C6   121.60  3.000
 XPV  H10  C5   C4   121.01  3.000
 XPV  C6   C5   C4   117.37  3.000
 XPV  C7   C6   C5   120.24  3.000
 XPV  C7   C6   C13  120.21  3.000
 XPV  C5   C6   C13  119.55  3.000
 XPV  C8   C7   C6   120.85  3.000
 XPV  C8   C7   C12  118.11  3.000
 XPV  C6   C7   C12  121.04  3.000
 XPV  H11  C8   C9   119.14  3.000
 XPV  H11  C8   C7   119.88  3.000
 XPV  C9   C8   C7   120.97  3.000
 XPV  H12  C9   C8   119.59  3.000
 XPV  H12  C9   C10  120.11  3.000
 XPV  C8   C9   C10  120.30  3.000
 XPV  C4   C15  C2   106.38  3.000
 XPV  C4   C15  C14  118.54  3.000
 XPV  C2   C15  C14  135.08  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
 XPV  CONST_01  C7   C8   C9   C10    0.00   0.0  0
 XPV  CONST_02  C7   C12  C11  C10    0.00   0.0  0
 XPV  CONST_03  C6   C7   C12  C11  180.00   0.0  0
 XPV  CONST_04  C8   C7   C12  C11    0.00   0.0  0
 XPV  CONST_05  C8   C9   C10  C11    0.00   0.0  0
 XPV  CONST_08  C9   C8   C7   C12    0.00   0.0  0
 XPV  CONST_09  C9   C10  C11  C12    0.00   0.0  0
 XPV  CONST_10  C15  C2   C3   O2     0.00   0.0  0
 XPV  CONST_11  C2   C15  C4   O2     0.00   0.0  0
 XPV  CONST_12  C14  C15  C4   O2   180.00   0.0  0
 XPV  CONST_13  C6   C5   C4   O2   180.00   0.0  0
 XPV  CONST_14  C2   C15  C14  C13  180.00   0.0  0
 XPV  CONST_15  C4   C15  C14  C13    0.00   0.0  0
 XPV  CONST_16  C4   C5   C6   C13    0.00   0.0  0
 XPV  CONST_18  C3   C2   C15  C14  180.00   0.0  0
 XPV  CONST_19  C5   C4   C15  C14    0.00   0.0  0
 XPV  CONST_20  C5   C6   C13  C14    0.00   0.0  0
 XPV  CONST_21  C7   C6   C13  C14  180.00   0.0  0
 XPV  CONST_22  C4   O2   C3   C2     0.00   0.0  0
 XPV  CONST_23  C5   C4   C15  C2   180.00   0.0  0
 XPV  CONST_24  C4   C15  C2   C3     0.00   0.0  0
 XPV  CONST_25  C15  C4   O2   C3     0.00   0.0  0
 XPV  CONST_26  C5   C4   O2   C3   180.00   0.0  0
 XPV  CONST_27  C7   C6   C5   C4   180.00   0.0  0
 XPV  CONST_29  C15  C14  C13  C6     0.00   0.0  0
 XPV  CONST_30  C15  C4   C5   C6     0.00   0.0  0
 XPV  CONST_31  C9   C8   C7   C6   180.00   0.0  0
 XPV  CONST_32  C1   C2   C3   O2   180.00   0.0  0
 XPV  CONST_33  C1   C2   C15  C14    0.00   0.0  0
 XPV  CONST_34  C4   C15  C2   C1   180.00   0.0  0
 XPV  CONST_35  H11  C8   C9   C10  180.00   0.0  0
 XPV  CONST_36  H3   C12  C11  C10  180.00   0.0  0
 XPV  CONST_37  H12  C9   C10  C11  180.00   0.0  0
 XPV  CONST_38  H1   C10  C11  C12  180.00   0.0  0
 XPV  CONST_39  H10  C5   C4   O2     0.00   0.0  0
 XPV  CONST_40  H5   C14  C15  C2     0.00   0.0  0
 XPV  CONST_41  H9   C3   O2   C4   180.00   0.0  0
 XPV  CONST_42  H4   C13  C6   C5   180.00   0.0  0
 XPV  CONST_43  H2   C11  C12  C7   180.00   0.0  0
 XPV  Var_01    C3   C2   C1   C    -44.75  30.0  2
 XPV  Var_02    C2   C1   C    O     25.36  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
 XPV  plan-1  C10  0.020
 XPV  plan-1  C11  0.020
 XPV  plan-1  C12  0.020
 XPV  plan-1  C6   0.020
 XPV  plan-1  C7   0.020
 XPV  plan-1  C8   0.020
 XPV  plan-1  C9   0.020
 XPV  plan-1  H3   0.020
 XPV  plan-1  H11  0.020
 XPV  plan-1  H12  0.020
 XPV  plan-1  H1   0.020
 XPV  plan-1  H2   0.020
 XPV  plan-2  O2   0.020
 XPV  plan-2  C13  0.020
 XPV  plan-2  C14  0.020
 XPV  plan-2  C2   0.020
 XPV  plan-2  C1   0.020
 XPV  plan-2  C3   0.020
 XPV  plan-2  C4   0.020
 XPV  plan-2  C5   0.020
 XPV  plan-2  C6   0.020
 XPV  plan-2  C7   0.020
 XPV  plan-2  C15  0.020
 XPV  plan-2  H4   0.020
 XPV  plan-2  H5   0.020
 XPV  plan-2  H9   0.020
 XPV  plan-2  H10  0.020
 XPV  plan-3  O    0.020
 XPV  plan-3  O1   0.020
 XPV  plan-3  C1   0.020
 XPV  plan-3  C    0.020

