# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:28:14 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  27  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   0.561   2.6138   1.8605  -0.2853
 8MC  O    O  O     0  -0.424   2.2554   1.6307  -1.4106
 8MC  CA   C  CH2   0  -0.725   2.3546   0.9599   0.8992
 8MC  C9   C  CR6   0   0.325   1.4575  -0.1838   0.5469
 8MC  C10  C  CR16  0  -0.563   1.9586  -1.4279   0.4063
 8MC  C1   C  CR6   0   0.555   1.1238  -2.5546   0.0598
 8MC  O2   O  O     0  -0.434   1.4948  -3.6929  -0.0859
 8MC  C8   C  CR66  0  -0.031   0.0451   0.0293   0.3618
 8MC  C7   C  CR16  0  -0.317  -0.6019   1.2604   0.4944
 8MC  C6   C  CR16  0  -0.372  -1.9607   1.3923   0.3013
 8MC  C5   C  CR6   0   0.399  -2.7238   0.2683  -0.0424
 8MC  O4   O  O2    0  -0.461  -4.0431   0.2941  -0.2525
 8MC  C11  C  CH3   0  -0.442  -4.7385   1.5207  -0.1052
 8MC  C4   C  CR16  0  -0.424  -2.1069  -0.9727  -0.1805
 8MC  C2   C  CR66  0   0.397  -0.7451  -1.0745   0.0226
 8MC  O3   O  O     0  -0.469  -0.1989  -2.3043  -0.1195
 8MC  H2   H  HCH2  0   0.335   3.3187   0.5862   1.2536
 8MC  H3   H  HCH2  0   0.316   1.9433   1.5481   1.7234
 8MC  H4   H  HCR6  0   0.286   3.0117  -1.6311   0.5447
 8MC  H5   H  HCR6  0   0.268  -0.0396   2.1439   0.7652
 8MC  H6   H  HCR6  0   0.292  -2.4134   2.3665   0.4201
 8MC  H7   H  HCH3  0   0.236  -4.6561   1.9129   0.9109
 8MC  H8   H  HCH3  0   0.236  -4.3830   2.2752  -0.8101
 8MC  H9   H  HCH3  0   0.266  -5.7826   1.3063  -0.3162
 8MC  H10  H  HCR6  0   0.289  -2.6887  -1.8478  -0.4412
 8MC  OXT  O  OH1   0  -0.586   3.3068   2.9325   0.0689
 8MC  H1   H  HOH1  0   0.486   3.4844   3.4862  -0.7066

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    1.336  0.020  1.336
 8MC  O4   C11  single    1.418  0.020  1.418
 8MC  C5   C4   aromatic  1.393  0.020  1.393
 8MC  CA   C    single    1.510  0.020  1.510
 8MC  CA   C9   single    1.496  0.020  1.496
 8MC  C8   C9   single    1.440  0.020  1.440
 8MC  C8   C2   aromatic  1.399  0.020  1.399
 8MC  C    O    double    1.203  0.020  1.203
 8MC  C9   C10  double    1.349  0.020  1.349
 8MC  C4   C2   aromatic  1.381  0.020  1.381
 8MC  C2   O3   single    1.353  0.020  1.353
 8MC  C10  C1   single    1.444  0.020  1.444
 8MC  O3   C1   single    1.358  0.020  1.358
 8MC  C1   O2   double    1.206  0.020  1.206
 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  single    1.325  0.020  1.325
 8MC  OXT  H1   single    0.850  0.020  0.980

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   111.26  3.000
 8MC  OXT  C    O    124.09  3.000
 8MC  CA   C    O    124.65  3.000
 8MC  H3   CA   H2   105.75  3.000
 8MC  H3   CA   C9   111.31  3.000
 8MC  H2   CA   C9   110.12  3.000
 8MC  H3   CA   C    109.58  3.000
 8MC  H2   CA   C    107.87  3.000
 8MC  C9   CA   C    111.97  3.000
 8MC  C8   C9   C10  119.17  3.000
 8MC  C10  C9   CA   120.47  3.000
 8MC  C8   C9   CA   120.36  3.000
 8MC  H4   C10  C1   116.55  3.000
 8MC  H4   C10  C9   121.46  3.000
 8MC  C1   C10  C9   122.00  3.000
 8MC  O3   C1   O2   117.23  3.000
 8MC  O2   C1   C10  125.97  3.000
 8MC  O3   C1   C10  116.79  3.000
 8MC  C2   C8   C7   117.17  3.000
 8MC  C2   C8   C9   117.92  3.000
 8MC  C7   C8   C9   124.91  3.000
 8MC  H5   C7   C6   117.98  3.000
 8MC  H5   C7   C8   120.19  3.000
 8MC  C6   C7   C8   121.83  3.000
 8MC  H6   C6   C5   121.46  3.000
 8MC  H6   C6   C7   118.92  3.000
 8MC  C5   C6   C7   119.62  3.000
 8MC  C4   C5   O4   116.04  3.000
 8MC  C4   C5   C6   119.85  3.000
 8MC  O4   C5   C6   124.11  3.000
 8MC  C11  O4   C5   118.99  3.000
 8MC  H9   C11  H8   108.89  3.000
 8MC  H9   C11  H7   108.90  3.000
 8MC  H8   C11  H7   109.14  3.000
 8MC  H9   C11  O4   106.29  3.000
 8MC  H8   C11  O4   111.78  3.000
 8MC  H7   C11  O4   111.74  3.000
 8MC  H10  C4   C2   120.39  3.000
 8MC  H10  C4   C5   120.40  3.000
 8MC  C2   C4   C5   119.21  3.000
 8MC  O3   C2   C4   116.72  3.000
 8MC  O3   C2   C8   120.96  3.000
 8MC  C4   C2   C8   122.31  3.000
 8MC  C2   O3   C1   123.15  3.000
 8MC  H1   OXT  C    110.14  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  CONST_12  H1   OXT  C    O      0.00   0.0  0
 8MC  Var_01    O3   C1   C10  C9    -0.01  30.0  1
 8MC  Var_02    C7   C8   C9   C10  179.16  30.0  1
 8MC  Var_03    C8   C9   C10  C1     0.73  30.0  1
 8MC  Var_04    C8   C2   O3   C1     0.39  30.0  1
 8MC  Var_05    C4   C5   O4   C11  178.89  30.0  2
 8MC  Var_06    C9   CA   C    O     -6.69  30.0  3
 8MC  Var_07    H7   C11  O4   C5   -61.05  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-1  H1   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

