# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:35:45 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: (2E)-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
 FUM  FUM  '(2E)-but-2-enedioic acid '  ligand  12  8  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FUM
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
 FUM  O1   O  OH1   0  -0.590   2.7899  -0.8071  -0.0198
 FUM  C2   C  C     0   0.543   1.8906   0.1637  -0.0119
 FUM  O3   O  O     0  -0.429   2.1608   1.3389  -0.0060
 FUM  C4   C  C1    0  -0.317   0.5121  -0.3844  -0.0098
 FUM  C5   C  C1    0  -0.317  -0.5402   0.4267  -0.0018
 FUM  C6   C  C     0   0.543  -1.9185  -0.1216   0.0003
 FUM  O7   O  O     0  -0.429  -2.1887  -1.2964  -0.0153
 FUM  O8   O  OH1   0  -0.590  -2.8181   0.8494   0.0210
 FUM  HO1  H  HOH1  0   0.489   3.6865  -0.4383  -0.0245
 FUM  H4   H  H     0   0.304   0.3932  -1.4612  -0.0155
 FUM  H5   H  H     0   0.304  -0.4209   1.5033   0.0036
 FUM  HO8  H  HOH1  0   0.488  -3.7142   0.4794   0.0241

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
 FUM  O1  C2   single  1.323  0.020  1.323
 FUM  O1  HO1  single  0.850  0.020  0.980
 FUM  C2  O3   double  1.206  0.020  1.206
 FUM  C2  C4   single  1.483  0.020  1.483
 FUM  C4  C5   double  1.329  0.020  1.329
 FUM  C4  H4   single  0.930  0.020  1.080
 FUM  C5  C6   single  1.483  0.020  1.483
 FUM  C5  H5   single  0.930  0.020  1.080
 FUM  C6  O7   double  1.206  0.020  1.206
 FUM  C6  O8   single  1.324  0.020  1.324
 FUM  O8  HO8  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
 FUM  HO1  O1  C2  110.45  3.000
 FUM  C4   C2  O3  124.63  3.000
 FUM  C4   C2  O1  111.12  3.000
 FUM  O3   C2  O1  124.24  3.000
 FUM  H4   C4  C5  121.32  3.000
 FUM  H4   C4  C2  117.99  3.000
 FUM  C5   C4  C2  120.69  3.000
 FUM  H5   C5  C6  118.01  3.000
 FUM  H5   C5  C4  121.30  3.000
 FUM  C6   C5  C4  120.68  3.000
 FUM  O8   C6  O7  124.25  3.000
 FUM  O8   C6  C5  111.12  3.000
 FUM  O7   C6  C5  124.64  3.000
 FUM  HO8  O8  C6  110.38  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
 FUM  CONST_01  HO1  O1  C2  O3    0.00   0.0  0
 FUM  CONST_02  HO8  O8  C6  C5  180.00   0.0  0
 FUM  Var_01    C6   C5  C4  C2  180.00   0.0  2
 FUM  Var_02    C5   C4  C2  O1  179.98  30.0  2
 FUM  Var_03    O7   C6  C5  C4   -0.59  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
 FUM  plan-1  O1   0.020
 FUM  plan-1  C2   0.020
 FUM  plan-1  O3   0.020
 FUM  plan-1  C4   0.020
 FUM  plan-1  HO1  0.020
 FUM  plan-2  C5   0.020
 FUM  plan-2  C6   0.020
 FUM  plan-2  O7   0.020
 FUM  plan-2  O8   0.020
 FUM  plan-2  HO8  0.020
 FUM  plan-3  C2   0.020
 FUM  plan-3  C4   0.020
 FUM  plan-3  C5   0.020
 FUM  plan-3  C6   0.020
 FUM  plan-3  H4   0.020
 FUM  plan-3  H5   0.020

