# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:12:49 2021
#   Inital geometry file: a 47 line input string
#   Ligand name: (2E)-2-methylbut-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C\C(O)=O)/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
 MEZ  MEZ  '(2E)-2-methylbut-2-enedioic acid'  ligand  15  9  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MEZ
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
 MEZ  O4   O  O     0  -0.419  29.0058  29.4843  72.4300
 MEZ  C5   C  C     0   0.539  28.4231  30.0737  73.3013
 MEZ  O3   O  OH1   0  -0.574  27.1169  30.2751  73.2083
 MEZ  C3   C  C     0  -0.020  29.1441  30.6070  74.5065
 MEZ  C4   C  CH3   0  -0.719  30.2565  29.7329  74.9840
 MEZ  C2   C  C1    0  -0.396  28.7878  31.8151  74.9602
 MEZ  C1   C  C     0   0.536  29.4449  32.5560  76.0597
 MEZ  O1   O  OH1   0  -0.595  28.7761  33.6741  76.3179
 MEZ  O2   O  O     0  -0.429  30.4452  32.2322  76.6515
 MEZ  HO3  H  HOH1  0   0.497  26.7385  30.6466  74.0165
 MEZ  H41  H  HCH3  0   0.268  31.0993  29.7965  74.2929
 MEZ  H42  H  HCH3  0   0.270  30.6071  30.0079  75.9706
 MEZ  H43  H  HCH3  0   0.259  29.9388  28.6906  74.9999
 MEZ  H2   H  H     0   0.296  27.9713  32.3504  74.4882
 MEZ  HO1  H  HOH1  0   0.487  29.2139  34.1664  77.0285

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
 MEZ  O4  C5   double  1.203  0.020  1.203
 MEZ  C5  O3   single  1.325  0.020  1.325
 MEZ  C5  C3   single  1.502  0.020  1.502
 MEZ  O3  HO3  single  0.850  0.020  0.980
 MEZ  C3  C4   single  1.493  0.020  1.493
 MEZ  C3  C2   double  1.339  0.020  1.339
 MEZ  C4  H41  single  0.970  0.020  1.090
 MEZ  C4  H42  single  0.970  0.020  1.090
 MEZ  C4  H43  single  0.970  0.020  1.090
 MEZ  C2  C1   single  1.480  0.020  1.480
 MEZ  C2  H2   single  0.930  0.020  1.080
 MEZ  C1  O1   single  1.328  0.020  1.328
 MEZ  C1  O2   double  1.207  0.020  1.207
 MEZ  O1  HO1  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
 MEZ  C3   C5  O3   118.39  3.000
 MEZ  C3   C5  O4   121.51  3.000
 MEZ  O3   C5  O4   120.09  3.000
 MEZ  HO3  O3  C5   112.68  3.000
 MEZ  C2   C3  C4   128.18  3.000
 MEZ  C2   C3  C5   117.68  3.000
 MEZ  C4   C3  C5   113.97  3.000
 MEZ  H43  C4  H42  108.91  3.000
 MEZ  H43  C4  H41  106.86  3.000
 MEZ  H42  C4  H41  108.18  3.000
 MEZ  H43  C4  C3   110.33  3.000
 MEZ  H42  C4  C3   112.58  3.000
 MEZ  H41  C4  C3   109.79  3.000
 MEZ  H2   C2  C1   114.24  3.000
 MEZ  H2   C2  C3   119.89  3.000
 MEZ  C1   C2  C3   125.84  3.000
 MEZ  O2   C1  O1   123.23  3.000
 MEZ  O2   C1  C2   126.74  3.000
 MEZ  O1   C1  C2   110.02  3.000
 MEZ  HO1  O1  C1   110.05  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
 MEZ  CONST_01  HO3  O3  C5  O4   180.00   0.0  0
 MEZ  CONST_02  HO1  O1  C1  C2   180.00   0.0  0
 MEZ  Var_01    C1   C2  C3  C5  -174.86   0.0  2
 MEZ  Var_02    C4   C3  C5  O4   -36.20  30.0  2
 MEZ  Var_03    O1   C1  C2  C3  -175.26  30.0  2
 MEZ  Var_04    H41  C4  C3  C5    72.80  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
 MEZ  plan-1  O4   0.020
 MEZ  plan-1  C5   0.020
 MEZ  plan-1  O3   0.020
 MEZ  plan-1  C3   0.020
 MEZ  plan-1  HO3  0.020
 MEZ  plan-2  C2   0.020
 MEZ  plan-2  C1   0.020
 MEZ  plan-2  O1   0.020
 MEZ  plan-2  O2   0.020
 MEZ  plan-2  HO1  0.020
 MEZ  plan-3  C5   0.020
 MEZ  plan-3  C3   0.020
 MEZ  plan-3  C4   0.020
 MEZ  plan-3  C2   0.020
 MEZ  plan-3  C1   0.020
 MEZ  plan-3  H2   0.020

