# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:49:56 2020
#   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  14  7  .  2022-07-25  2022-07-26
;
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   0.370   0.8372  -0.5613  -0.0922
 MB8  O   O  O      0  -0.595   0.2950  -1.6856  -0.1028
 MB8  O2  O  OC    -1  -0.606   2.0660  -0.3417  -0.1524
 MB8  C2  C  C      0  -0.071  -0.0533   0.6662   0.0022
 MB8  C3  C  CH3    0  -0.699   0.6498   1.9950   0.0273
 MB8  C4  C  C1     0  -0.271  -1.3906   0.6201   0.0610
 MB8  C5  C  CH3    0  -0.677  -2.3055  -0.5689   0.0504
 MB8  H2  H  HCH3   0   0.221   1.2619   2.1417  -0.8645
 MB8  H3  H  HCH3   0   0.215  -0.0588   2.8221   0.0857
 MB8  H4  H  HCH3   0   0.221   1.3273   2.0754   0.8797
 MB8  H5  H  H      0   0.222  -1.9013   1.5782   0.1269
 MB8  H6  H  HCH3   0   0.230  -2.1939  -1.1688  -0.8526
 MB8  H7  H  HCH3   0   0.230  -2.1212  -1.2408   0.8883
 MB8  H8  H  HCH3   0   0.212  -3.3426  -0.2398   0.1073

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   deloc   1.248  0.020  1.248
 MB8  C   O2  deloc   1.250  0.020  1.250
 MB8  C   C2  single  1.520  0.020  1.520
 MB8  C2  C3  single  1.504  0.020  1.504
 MB8  C4  C2  double  1.339  0.020  1.339
 MB8  C4  C5  single  1.500  0.020  1.500
 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  115.93  3.000
 MB8  C2  C   O   118.27  3.000
 MB8  O2  C   O   125.80  3.000
 MB8  C4  C2  C3  119.78  3.000
 MB8  C4  C2  C   124.06  3.000
 MB8  C3  C2  C   116.16  3.000
 MB8  H4  C3  H3  107.79  3.000
 MB8  H4  C3  H2  106.26  3.000
 MB8  H3  C3  H2  107.83  3.000
 MB8  H4  C3  C2  111.61  3.000
 MB8  H3  C3  C2  111.54  3.000
 MB8  H2  C3  C2  111.55  3.000
 MB8  H5  C4  C5  114.34  3.000
 MB8  H5  C4  C2  116.17  3.000
 MB8  C5  C4  C2  129.49  3.000
 MB8  H8  C5  H7  107.88  3.000
 MB8  H8  C5  H6  107.88  3.000
 MB8  H7  C5  H6  106.28  3.000
 MB8  H8  C5  C4  109.92  3.000
 MB8  H7  C5  C4  112.34  3.000
 MB8  H6  C5  C4  112.31  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  Var_01  C5  C4  C2  C     0.00   0.0  2
 MB8  Var_02  C3  C2  C   O   179.32  30.0  2
 MB8  Var_03  H2  C3  C2  C    58.77  30.0  3
 MB8  Var_04  H6  C5  C4  C2  -59.63  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
 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-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

