# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 18:21:05 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: (2Z)-4-methoxy-4-oxobut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C=C/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
 AW9  AW9  '(2Z)-4-methoxy-4-oxobut-2-enoic acid'  ligand  15  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AW9
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
 AW9  O3  O  O     0  -0.429   2.3464  -0.6021  -1.3114
 AW9  C4  C  C     0   0.491   1.9937  -0.0748  -0.2892
 AW9  O2  O  OH1   0  -0.577   2.3183  -0.4790   0.9246
 AW9  C3  C  C1    0  -0.275   1.2235   1.2031  -0.2643
 AW9  C2  C  C1    0  -0.316  -0.0955   1.3111  -0.1572
 AW9  C1  C  C     0   0.585  -0.9599   0.1219  -0.0073
 AW9  O1  O  O     0  -0.449  -0.5522  -1.0151   0.0043
 AW9  O   O  O2    0  -0.452  -2.2321   0.4590   0.1046
 AW9  C   C  CH3   0  -0.427  -3.1854  -0.5970   0.2401
 AW9  H1  H  HOH1  0   0.488   2.8598  -1.2831   0.8807
 AW9  H2  H  H     0   0.324   1.8228   2.0985  -0.3902
 AW9  H4  H  H     0   0.293  -0.5626   2.2867  -0.1871
 AW9  H6  H  HCH3  0   0.244  -3.1673  -1.2583  -0.6254
 AW9  H7  H  HCH3  0   0.244  -3.0066  -1.1790   1.1437
 AW9  H8  H  HCH3  0   0.256  -4.1557  -0.1149   0.3069

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
 AW9  O3  C4  double  1.203  0.020  1.203
 AW9  C3  C4  single  1.492  0.020  1.492
 AW9  C3  C2  double  1.328  0.020  1.328
 AW9  C4  O2  single  1.320  0.020  1.320
 AW9  C2  C1  single  1.478  0.020  1.478
 AW9  C1  O   single  1.321  0.020  1.321
 AW9  C1  O1  double  1.208  0.020  1.208
 AW9  O   C   single  1.429  0.020  1.429
 AW9  O2  H1  single  0.850  0.020  0.980
 AW9  C3  H2  single  0.930  0.020  1.080
 AW9  C2  H4  single  0.930  0.020  1.080
 AW9  C   H6  single  0.970  0.020  1.090
 AW9  C   H7  single  0.970  0.020  1.090
 AW9  C   H8  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
 AW9  C3  C4  O2  111.95  3.000
 AW9  O2  C4  O3  125.10  3.000
 AW9  C3  C4  O3  122.74  3.000
 AW9  H1  O2  C4  110.45  3.000
 AW9  H2  C3  C2  119.41  3.000
 AW9  H2  C3  C4  114.82  3.000
 AW9  C2  C3  C4  125.71  3.000
 AW9  H4  C2  C1  118.41  3.000
 AW9  H4  C2  C3  120.00  3.000
 AW9  C1  C2  C3  121.59  3.000
 AW9  O   C1  O1  124.37  3.000
 AW9  O1  C1  C2  124.12  3.000
 AW9  O   C1  C2  111.50  3.000
 AW9  C   O   C1  117.51  3.000
 AW9  H8  C   H7  109.45  3.000
 AW9  H8  C   H6  109.47  3.000
 AW9  H7  C   H6  109.38  3.000
 AW9  H8  C   O   105.90  3.000
 AW9  H7  C   O   111.34  3.000
 AW9  H6  C   O   111.23  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
 AW9  CONST_01  H1  O2  C4  O3    0.00   0.0  0
 AW9  Var_01    C1  C2  C3  C4    1.84   0.0  2
 AW9  Var_02    C2  C3  C4  O3   96.71  30.0  2
 AW9  Var_03    O   C1  C2  C3  178.92  30.0  2
 AW9  Var_04    H6  C   O   C1  -60.63  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
 AW9  plan-1  O3  0.020
 AW9  plan-1  C4  0.020
 AW9  plan-1  O2  0.020
 AW9  plan-1  C3  0.020
 AW9  plan-1  H1  0.020
 AW9  plan-2  C4  0.020
 AW9  plan-2  C3  0.020
 AW9  plan-2  C2  0.020
 AW9  plan-2  C1  0.020
 AW9  plan-2  H2  0.020
 AW9  plan-2  H4  0.020
 AW9  plan-3  C2  0.020
 AW9  plan-3  C1  0.020
 AW9  plan-3  O1  0.020
 AW9  plan-3  O   0.020

