# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:26:57 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (2Z)-but-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 MAE  MAE  '(2Z)-but-2-enedioic acid '  ligand  10  8  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAE
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
 MAE  C1  C  C    0   0.376  45.1924  -10.2108  57.8155
 MAE  O1  O  O    0  -0.613  46.1375  -10.4998  58.5735
 MAE  O2  O  OC  -1  -0.613  44.5247  -10.9859  57.1044
 MAE  C2  C  C1   0  -0.331  44.7177   -8.7742  57.8493
 MAE  C3  C  C1   0  -0.393  45.0855   -7.7426  57.0868
 MAE  C4  C  C    0   0.373  46.1072   -7.7643  55.9748
 MAE  O3  O  O    0  -0.623  46.2623   -6.6824  55.3650
 MAE  O4  O  OC  -1  -0.604  46.7102   -8.8337  55.7478
 MAE  H2  H  H    0   0.231  43.9595   -8.5819  58.6081
 MAE  H3  H  H    0   0.195  44.6094   -6.7820  57.2688

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
 MAE  C1  O1  deloc   1.246  0.020  1.246
 MAE  C1  O2  deloc   1.246  0.020  1.246
 MAE  C1  C2  single  1.513  0.020  1.513
 MAE  C2  C3  double  1.334  0.020  1.334
 MAE  C2  H2  single  0.930  0.020  1.080
 MAE  C3  C4  single  1.510  0.020  1.510
 MAE  C3  H3  single  0.930  0.020  1.080
 MAE  C4  O3  deloc   1.252  0.020  1.252
 MAE  C4  O4  deloc   1.248  0.020  1.248

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
 MAE  C2  C1  O2  115.80  3.000
 MAE  C2  C1  O1  116.40  3.000
 MAE  O2  C1  O1  127.57  3.000
 MAE  H2  C2  C3  116.95  3.000
 MAE  H2  C2  C1  113.66  3.000
 MAE  C3  C2  C1  129.39  3.000
 MAE  H3  C3  C4  115.60  3.000
 MAE  H3  C3  C2  117.81  3.000
 MAE  C4  C3  C2  126.59  3.000
 MAE  O4  C4  O3  126.30  3.000
 MAE  O4  C4  C3  118.22  3.000
 MAE  O3  C4  C3  115.48  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
 MAE  Var_01  C4  C3  C2  C1   -0.46   0.0  2
 MAE  Var_02  C3  C2  C1  O1   92.96  30.0  2
 MAE  Var_03  O3  C4  C3  C2  177.91  30.0  2

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
 MAE  plan-1  C1  0.020
 MAE  plan-1  O1  0.020
 MAE  plan-1  O2  0.020
 MAE  plan-1  C2  0.020
 MAE  plan-2  C3  0.020
 MAE  plan-2  C4  0.020
 MAE  plan-2  O3  0.020
 MAE  plan-2  O4  0.020
 MAE  plan-3  C1  0.020
 MAE  plan-3  C2  0.020
 MAE  plan-3  C3  0.020
 MAE  plan-3  C4  0.020
 MAE  plan-3  H2  0.020
 MAE  plan-3  H3  0.020

