# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:20:49 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (6-methoxy-1-benzofuran-3-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(CC(O)=O)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
 MS0  MS0  '(6-methoxy-1-benzofuran-3-yl)acetic acid'  ligand  24  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MS0
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
 MS0  O1    O  O      0  -0.452   0.0198   2.4010  -0.1283
 MS0  C2    C  CR56   0   0.381  -0.6976   1.2637  -0.0255
 MS0  C3    C  CR56   0   0.025   0.1359   0.2004   0.3249
 MS0  C4    C  CR5    0   0.087   1.4623   0.7552   0.4461
 MS0  C5    C  CR15   0  -0.072   1.3153   2.0652   0.1675
 MS0  C7    C  CH2    0  -0.729   2.7046   0.0438   0.8425
 MS0  C10   C  C      0   0.422   3.1888  -1.0409  -0.1484
 MS0  O11   O  OC    -1  -0.626   4.2301  -1.6390   0.1897
 MS0  O12   O  O      0  -0.591   2.5180  -1.2260  -1.1778
 MS0  C14   C  CR16   0  -0.346  -0.4288  -1.0608   0.4713
 MS0  C16   C  CR16   0  -0.390  -1.7927  -1.2208   0.2815
 MS0  C18   C  CR6    0   0.373  -2.6046  -0.1285  -0.0690
 MS0  C19   C  CR16   0  -0.448  -2.0582   1.1432  -0.2305
 MS0  O21   O  O2     0  -0.476  -3.9360  -0.2223  -0.2723
 MS0  C22   C  CH3    0  -0.435  -4.5613  -1.4795  -0.1185
 MS0  H5    H  HCR5   0   0.277   2.0271   2.8757   0.1384
 MS0  H7    H  HCH2   0   0.249   3.5127   0.7666   0.9891
 MS0  H7A   H  HCH2   0   0.243   2.5583  -0.4317   1.8188
 MS0  H14   H  HCR6   0   0.250   0.1792  -1.9164   0.7333
 MS0  H16   H  HCR6   0   0.275  -2.2203  -2.2067   0.4033
 MS0  H19   H  HCR6   0   0.270  -2.6790   1.9880  -0.5012
 MS0  H22   H  HCH3   0   0.226  -4.1736  -2.2197  -0.8233
 MS0  H22A  H  HCH3   0   0.226  -4.4531  -1.8704   0.8968
 MS0  H22B  H  HCH3   0   0.258  -5.6183  -1.3252  -0.3217

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
 MS0  C5   O1    aromatic  1.371  0.020  1.371
 MS0  C2   O1    aromatic  1.349  0.020  1.349
 MS0  C3   C2    aromatic  1.396  0.020  1.396
 MS0  C2   C19   aromatic  1.381  0.020  1.381
 MS0  C4   C3    aromatic  1.443  0.020  1.443
 MS0  C14  C3    aromatic  1.390  0.020  1.390
 MS0  C7   C4    single    1.485  0.020  1.485
 MS0  C4   C5    aromatic  1.347  0.020  1.347
 MS0  C5   H5    single    0.930  0.020  1.080
 MS0  C10  C7    single    1.547  0.020  1.547
 MS0  C7   H7    single    0.970  0.020  1.090
 MS0  C7   H7A   single    0.970  0.020  1.090
 MS0  O12  C10   deloc     1.242  0.020  1.242
 MS0  O11  C10   deloc     1.248  0.020  1.248
 MS0  C14  C16   aromatic  1.386  0.020  1.386
 MS0  C14  H14   single    0.930  0.020  1.080
 MS0  C16  C18   aromatic  1.405  0.020  1.405
 MS0  C16  H16   single    0.930  0.020  1.080
 MS0  C18  C19   aromatic  1.393  0.020  1.393
 MS0  C18  O21   single    1.350  0.020  1.350
 MS0  C19  H19   single    0.930  0.020  1.080
 MS0  O21  C22   single    1.413  0.020  1.413
 MS0  C22  H22   single    0.970  0.020  1.090
 MS0  C22  H22A  single    0.970  0.020  1.090
 MS0  C22  H22B  single    0.970  0.020  1.090

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
 MS0  C5    O1   C2    106.25  3.000
 MS0  C19   C2   C3    123.99  3.000
 MS0  C19   C2   O1    125.90  3.000
 MS0  C3    C2   O1    110.11  3.000
 MS0  C14   C3   C4    135.54  3.000
 MS0  C14   C3   C2    118.37  3.000
 MS0  C4    C3   C2    106.09  3.000
 MS0  C7    C4   C5    127.74  3.000
 MS0  C5    C4   C3    104.84  3.000
 MS0  C7    C4   C3    127.38  3.000
 MS0  H5    C5   C4    131.59  3.000
 MS0  H5    C5   O1    115.70  3.000
 MS0  C4    C5   O1    112.71  3.000
 MS0  H7A   C7   H7    105.42  3.000
 MS0  H7A   C7   C10   107.95  3.000
 MS0  H7    C7   C10   108.53  3.000
 MS0  H7A   C7   C4    109.51  3.000
 MS0  H7    C7   C4    109.70  3.000
 MS0  C10   C7   C4    115.26  3.000
 MS0  O12   C10  O11   127.14  3.000
 MS0  O11   C10  C7    115.08  3.000
 MS0  O12   C10  C7    117.78  3.000
 MS0  H14   C14  C16   119.66  3.000
 MS0  H14   C14  C3    120.99  3.000
 MS0  C16   C14  C3    119.35  3.000
 MS0  H16   C16  C18   120.55  3.000
 MS0  H16   C16  C14   118.61  3.000
 MS0  C18   C16  C14   120.85  3.000
 MS0  O21   C18  C19   115.63  3.000
 MS0  O21   C18  C16   123.59  3.000
 MS0  C19   C18  C16   120.78  3.000
 MS0  H19   C19  C18   121.08  3.000
 MS0  H19   C19  C2    122.26  3.000
 MS0  C18   C19  C2    116.66  3.000
 MS0  C22   O21  C18   118.81  3.000
 MS0  H22B  C22  H22A  108.69  3.000
 MS0  H22B  C22  H22   108.68  3.000
 MS0  H22A  C22  H22   108.76  3.000
 MS0  H22B  C22  O21   106.48  3.000
 MS0  H22A  C22  O21   112.06  3.000
 MS0  H22   C22  O21   112.06  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
 MS0  CONST_01  C3   C4   C5   O1     0.00   0.0  0
 MS0  CONST_02  C4   C3   C2   O1     0.00   0.0  0
 MS0  CONST_03  C14  C3   C2   O1   180.00   0.0  0
 MS0  CONST_04  C18  C19  C2   O1   180.00   0.0  0
 MS0  CONST_05  C4   C5   O1   C2     0.00   0.0  0
 MS0  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 MS0  CONST_07  C16  C14  C3   C2     0.00   0.0  0
 MS0  CONST_08  C16  C18  C19  C2     0.00   0.0  0
 MS0  CONST_09  C5   O1   C2   C3     0.00   0.0  0
 MS0  CONST_10  C18  C19  C2   C3     0.00   0.0  0
 MS0  CONST_11  C18  C16  C14  C3     0.00   0.0  0
 MS0  CONST_12  C19  C2   C3   C4   180.00   0.0  0
 MS0  CONST_13  C16  C14  C3   C4   180.00   0.0  0
 MS0  CONST_14  C19  C2   O1   C5   180.00   0.0  0
 MS0  CONST_15  C14  C3   C4   C5   180.00   0.0  0
 MS0  CONST_16  C19  C2   C3   C14    0.00   0.0  0
 MS0  CONST_17  C19  C18  C16  C14    0.00   0.0  0
 MS0  CONST_18  C7   C4   C5   O1   180.00   0.0  0
 MS0  CONST_19  C7   C4   C3   C2   180.00   0.0  0
 MS0  CONST_20  O21  C18  C19  C2   180.00   0.0  0
 MS0  CONST_21  C14  C3   C4   C7     0.00   0.0  0
 MS0  CONST_22  O21  C18  C16  C14  180.00   0.0  0
 MS0  CONST_23  H19  C19  C2   O1     0.00   0.0  0
 MS0  CONST_24  H5   C5   O1   C2   180.00   0.0  0
 MS0  CONST_25  H14  C14  C3   C2   180.00   0.0  0
 MS0  CONST_26  H16  C16  C14  C3   180.00   0.0  0
 MS0  Var_01    C10  C7   C4   C3    65.79  30.0  3
 MS0  Var_02    O12  C10  C7   C4     0.19  30.0  2
 MS0  Var_03    H22  C22  O21  C18  -61.57  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
 MS0  plan-1  O1   0.020
 MS0  plan-1  C2   0.020
 MS0  plan-1  C3   0.020
 MS0  plan-1  C4   0.020
 MS0  plan-1  C5   0.020
 MS0  plan-1  C7   0.020
 MS0  plan-1  C14  0.020
 MS0  plan-1  C16  0.020
 MS0  plan-1  C18  0.020
 MS0  plan-1  C19  0.020
 MS0  plan-1  O21  0.020
 MS0  plan-1  H5   0.020
 MS0  plan-1  H14  0.020
 MS0  plan-1  H16  0.020
 MS0  plan-1  H19  0.020
 MS0  plan-2  C7   0.020
 MS0  plan-2  C10  0.020
 MS0  plan-2  O11  0.020
 MS0  plan-2  O12  0.020

