# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:51:29 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C(=CC(=O)Oc2c1)CC(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
 8MC  8MC  '(7-methoxy-2-oxo-2H-chromen-4-yl)acetic acid'  ligand  26  17  .  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_8MC
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
 8MC  C    C  C      0   0.434   2.6503   1.9288  -0.2428
 8MC  O    O  O      0  -0.585   2.1882   1.6310  -1.3559
 8MC  CA   C  CH2    0  -0.736   2.3666   0.9454   0.9284
 8MC  C9   C  CR6    0   0.354   1.4802  -0.1872   0.5466
 8MC  C10  C  CR16   0  -0.583   1.9701  -1.4372   0.3783
 8MC  C1   C  CR6    0   0.545   1.1400  -2.5508   0.0017
 8MC  O2   O  O      0  -0.449   1.5052  -3.6898  -0.1723
 8MC  C8   C  CR66   0  -0.039   0.0652   0.0238   0.3572
 8MC  C7   C  CR16   0  -0.314  -0.5799   1.2540   0.5038
 8MC  C6   C  CR16   0  -0.375  -1.9389   1.3928   0.3128
 8MC  C5   C  CR6    0   0.394  -2.7046   0.2770  -0.0501
 8MC  O4   O  O2     0  -0.464  -4.0256   0.3102  -0.2635
 8MC  C11  C  CH3    0  -0.440  -4.7138   1.5386  -0.1068
 8MC  C4   C  CR16   0  -0.428  -2.0903  -0.9619  -0.2077
 8MC  C2   C  CR66   0   0.392  -0.7273  -1.0699  -0.0042
 8MC  O3   O  O      0  -0.472  -0.1857  -2.2986  -0.1719
 8MC  H2   H  HCH2   0   0.273   3.3221   0.5568   1.2894
 8MC  H3   H  HCH2   0   0.259   1.9349   1.5027   1.7643
 8MC  H4   H  HCR6   0   0.272   3.0212  -1.6486   0.5222
 8MC  H5   H  HCR6   0   0.267  -0.0118   2.1294   0.7861
 8MC  H6   H  HCR6   0   0.288  -2.3890   2.3669   0.4425
 8MC  H7   H  HCH3   0   0.234  -4.6363   1.9197   0.9141
 8MC  H8   H  HCH3   0   0.234  -4.3493   2.2997  -0.8003
 8MC  H9   H  HCH3   0   0.264  -5.7582   1.3342  -0.3272
 8MC  H10  H  HCR6   0   0.284  -2.6728  -1.8315  -0.4851
 8MC  OXT  O  OC    -1  -0.610   3.3333   2.9232   0.0587

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
 8MC  C6   C7   aromatic  1.379  0.020  1.379
 8MC  C6   C5   aromatic  1.401  0.020  1.401
 8MC  C7   C8   aromatic  1.397  0.020  1.397
 8MC  O4   C5   single    1.338  0.020  1.338
 8MC  O4   C11  single    1.417  0.020  1.417
 8MC  C5   C4   aromatic  1.392  0.020  1.392
 8MC  CA   C    single    1.555  0.020  1.555
 8MC  CA   C9   single    1.488  0.020  1.488
 8MC  C8   C9   single    1.443  0.020  1.443
 8MC  C8   C2   aromatic  1.398  0.020  1.398
 8MC  C    O    deloc     1.241  0.020  1.241
 8MC  C9   C10  double    1.353  0.020  1.353
 8MC  C4   C2   aromatic  1.382  0.020  1.382
 8MC  C2   O3   single    1.353  0.020  1.353
 8MC  C10  C1   single    1.439  0.020  1.439
 8MC  O3   C1   single    1.361  0.020  1.361
 8MC  C1   O2   double    1.209  0.020  1.209
 8MC  CA   H2   single    0.970  0.020  1.090
 8MC  CA   H3   single    0.970  0.020  1.090
 8MC  C10  H4   single    0.930  0.020  1.080
 8MC  C7   H5   single    0.930  0.020  1.080
 8MC  C6   H6   single    0.930  0.020  1.080
 8MC  C11  H7   single    0.970  0.020  1.090
 8MC  C11  H8   single    0.970  0.020  1.090
 8MC  C11  H9   single    0.970  0.020  1.090
 8MC  C4   H10  single    0.930  0.020  1.080
 8MC  C    OXT  deloc     1.243  0.020  1.243

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
 8MC  OXT  C    CA   115.04  3.000
 8MC  OXT  C    O    127.86  3.000
 8MC  CA   C    O    117.10  3.000
 8MC  H3   CA   H2   105.90  3.000
 8MC  H3   CA   C9   110.42  3.000
 8MC  H2   CA   C9   109.57  3.000
 8MC  H3   CA   C    108.99  3.000
 8MC  H2   CA   C    108.30  3.000
 8MC  C9   CA   C    113.37  3.000
 8MC  C8   C9   C10  118.28  3.000
 8MC  C10  C9   CA   121.29  3.000
 8MC  C8   C9   CA   120.43  3.000
 8MC  H4   C10  C1   116.36  3.000
 8MC  H4   C10  C9   121.05  3.000
 8MC  C1   C10  C9   122.59  3.000
 8MC  O3   C1   O2   116.79  3.000
 8MC  O2   C1   C10  126.34  3.000
 8MC  O3   C1   C10  116.87  3.000
 8MC  C2   C8   C7   117.02  3.000
 8MC  C2   C8   C9   118.38  3.000
 8MC  C7   C8   C9   124.60  3.000
 8MC  H5   C7   C6   118.19  3.000
 8MC  H5   C7   C8   119.86  3.000
 8MC  C6   C7   C8   121.95  3.000
 8MC  H6   C6   C5   121.42  3.000
 8MC  H6   C6   C7   118.97  3.000
 8MC  C5   C6   C7   119.61  3.000
 8MC  C4   C5   O4   116.08  3.000
 8MC  C4   C5   C6   119.80  3.000
 8MC  O4   C5   C6   124.12  3.000
 8MC  C11  O4   C5   118.90  3.000
 8MC  H9   C11  H8   108.84  3.000
 8MC  H9   C11  H7   108.87  3.000
 8MC  H8   C11  H7   109.06  3.000
 8MC  H9   C11  O4   106.34  3.000
 8MC  H8   C11  O4   111.83  3.000
 8MC  H7   C11  O4   111.80  3.000
 8MC  H10  C4   C2   120.36  3.000
 8MC  H10  C4   C5   120.42  3.000
 8MC  C2   C4   C5   119.21  3.000
 8MC  O3   C2   C4   116.57  3.000
 8MC  O3   C2   C8   121.03  3.000
 8MC  C4   C2   C8   122.40  3.000
 8MC  C2   O3   C1   122.85  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
 8MC  CONST_01  C5   C6   C7   C8     0.00   0.0  0
 8MC  CONST_02  C5   C4   C2   C8     0.00   0.0  0
 8MC  CONST_03  C4   C5   C6   C7     0.00   0.0  0
 8MC  CONST_04  C4   C2   C8   C7     0.00   0.0  0
 8MC  CONST_05  C2   C8   C7   C6     0.00   0.0  0
 8MC  CONST_06  C2   C4   C5   C6     0.00   0.0  0
 8MC  CONST_07  O4   C5   C6   C7   180.00   0.0  0
 8MC  CONST_08  C2   C4   C5   O4   180.00   0.0  0
 8MC  CONST_09  H5   C7   C8   C9     0.00   0.0  0
 8MC  CONST_10  H6   C6   C7   C8   180.00   0.0  0
 8MC  CONST_11  H10  C4   C2   C8   180.00   0.0  0
 8MC  Var_01    O3   C1   C10  C9    -0.55  30.0  1
 8MC  Var_02    C7   C8   C9   C10  179.63  30.0  1
 8MC  Var_03    C8   C9   C10  C1     0.91  30.0  1
 8MC  Var_04    C8   C2   O3   C1     0.29  30.0  1
 8MC  Var_05    C4   C5   O4   C11  179.40  30.0  2
 8MC  Var_06    C9   CA   C    O     -4.09  30.0  2
 8MC  Var_07    H7   C11  O4   C5   -61.34  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
 8MC  plan-1  C    0.020
 8MC  plan-1  O    0.020
 8MC  plan-1  CA   0.020
 8MC  plan-1  OXT  0.020
 8MC  plan-2  C9   0.020
 8MC  plan-2  C8   0.020
 8MC  plan-2  C7   0.020
 8MC  plan-2  C6   0.020
 8MC  plan-2  C5   0.020
 8MC  plan-2  O4   0.020
 8MC  plan-2  C4   0.020
 8MC  plan-2  C2   0.020
 8MC  plan-2  O3   0.020
 8MC  plan-2  H5   0.020
 8MC  plan-2  H6   0.020
 8MC  plan-2  H10  0.020
 8MC  plan-3  C10  0.020
 8MC  plan-3  C1   0.020
 8MC  plan-3  O2   0.020
 8MC  plan-3  O3   0.020

