# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 13:32:25 2021
#   Inital geometry file: a 44 line input string
#   Ligand name: (2Z)-2-methylbut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=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
 MB8  MB8  '(2Z)-2-methylbut-2-enoic acid'  ligand  15  7  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MB8
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
 MB8  C   C  C     0   0.504  16.9863  -87.1664  -0.7817
 MB8  O   O  O     0  -0.447  16.3475  -86.8832  -1.7700
 MB8  O2  O  OH1   0  -0.597  18.2618  -87.5426  -0.8468
 MB8  C2  C  C     0  -0.051  16.4810  -87.1447   0.6097
 MB8  C3  C  CH3   0  -0.699  17.4383  -87.4757   1.7205
 MB8  C4  C  C1    0  -0.213  15.2005  -86.8416   0.8686
 MB8  C5  C  CH3   0  -0.698  14.0918  -86.4947  -0.0721
 MB8  H1  H  HOH1  0   0.480  18.5490  -87.5514  -1.7716
 MB8  H2  H  HCH3  0   0.241  16.9329  -87.4225   2.6838
 MB8  H3  H  HCH3  0   0.242  17.8518  -88.4804   1.6199
 MB8  H4  H  HCH3  0   0.242  18.2827  -86.7850   1.7511
 MB8  H5  H  H     0   0.257  14.9237  -86.8487   1.9184
 MB8  H6  H  HCH3  0   0.239  13.1638  -86.3654   0.4807
 MB8  H7  H  HCH3  0   0.251  14.2918  -85.5690  -0.6127
 MB8  H8  H  HCH3  0   0.250  13.9328  -87.2675  -0.8239

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
 MB8  C   O   double  1.210  0.020  1.210
 MB8  C   O2  single  1.331  0.020  1.331
 MB8  C   C2  single  1.480  0.020  1.480
 MB8  C2  C3  single  1.503  0.020  1.503
 MB8  C4  C2  double  1.341  0.020  1.341
 MB8  C4  C5  single  1.495  0.020  1.495
 MB8  O2  H1  single  0.850  0.020  0.980
 MB8  C3  H2  single  0.970  0.020  1.090
 MB8  C3  H3  single  0.970  0.020  1.090
 MB8  C3  H4  single  0.970  0.020  1.090
 MB8  C4  H5  single  0.930  0.020  1.080
 MB8  C5  H6  single  0.970  0.020  1.090
 MB8  C5  H7  single  0.970  0.020  1.090
 MB8  C5  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
 MB8  C2  C   O2  112.16  3.000
 MB8  C2  C   O   125.72  3.000
 MB8  O2  C   O   122.12  3.000
 MB8  H1  O2  C   109.48  3.000
 MB8  C4  C2  C3  121.01  3.000
 MB8  C4  C2  C   120.71  3.000
 MB8  C3  C2  C   118.28  3.000
 MB8  H4  C3  H3  106.98  3.000
 MB8  H4  C3  H2  107.66  3.000
 MB8  H3  C3  H2  107.61  3.000
 MB8  H4  C3  C2  111.97  3.000
 MB8  H3  C3  C2  112.08  3.000
 MB8  H2  C3  C2  110.32  3.000
 MB8  H5  C4  C5  114.89  3.000
 MB8  H5  C4  C2  115.38  3.000
 MB8  C5  C4  C2  129.73  3.000
 MB8  H8  C5  H7  106.66  3.000
 MB8  H8  C5  H6  108.08  3.000
 MB8  H7  C5  H6  107.91  3.000
 MB8  H8  C5  C4  112.19  3.000
 MB8  H7  C5  C4  111.90  3.000
 MB8  H6  C5  C4  109.91  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
 MB8  CONST_01  H1  O2  C   O      0.00   0.0  0
 MB8  Var_01    C5  C4  C2  C      0.19   0.0  2
 MB8  Var_02    C3  C2  C   O   -177.57  30.0  2
 MB8  Var_03    H2  C3  C2  C   -179.91  30.0  3
 MB8  Var_04    H6  C5  C4  C2   176.54  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
 MB8  plan-1  C   0.020
 MB8  plan-1  O   0.020
 MB8  plan-1  O2  0.020
 MB8  plan-1  C2  0.020
 MB8  plan-1  H1  0.020
 MB8  plan-2  C   0.020
 MB8  plan-2  C2  0.020
 MB8  plan-2  C3  0.020
 MB8  plan-2  C4  0.020
 MB8  plan-2  C5  0.020
 MB8  plan-2  H5  0.020

