# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:33:11 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  10  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  OC  -1  -0.622   2.7936  -0.8585  -0.0247
 FUM  C2  C  C    0   0.387   1.9458   0.0602  -0.0287
 FUM  O3  O  O    0  -0.606   2.1813   1.2854  -0.0356
 FUM  C4  C  C1   0  -0.372   0.5018  -0.3880  -0.0245
 FUM  C5  C  C1   0  -0.372  -0.5427   0.4366  -0.0167
 FUM  C6  C  C    0   0.387  -1.9868  -0.0115  -0.0123
 FUM  O7  O  O    0  -0.606  -2.2225  -1.2367  -0.0067
 FUM  O8  O  OC  -1  -0.622  -2.8344   0.9074  -0.0147
 FUM  H4  H  H    0   0.213   0.3258  -1.4601  -0.0261
 FUM  H5  H  H    0   0.213  -0.3669   1.5086  -0.0152

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  deloc   1.250  0.020  1.250
 FUM  C2  O3  deloc   1.248  0.020  1.248
 FUM  C2  C4  single  1.512  0.020  1.512
 FUM  C4  C5  double  1.331  0.020  1.331
 FUM  C4  H4  single  0.930  0.020  1.080
 FUM  C5  C6  single  1.512  0.020  1.512
 FUM  C5  H5  single  0.930  0.020  1.080
 FUM  C6  O7  deloc   1.248  0.020  1.248
 FUM  C6  O8  deloc   1.250  0.020  1.250

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  C4  C2  O3  118.13  3.000
 FUM  C4  C2  O1  115.46  3.000
 FUM  O3  C2  O1  126.42  3.000
 FUM  H4  C4  C5  118.96  3.000
 FUM  H4  C4  C2  116.57  3.000
 FUM  C5  C4  C2  124.47  3.000
 FUM  H5  C5  C6  116.55  3.000
 FUM  H5  C5  C4  118.97  3.000
 FUM  C6  C5  C4  124.47  3.000
 FUM  O8  C6  O7  126.42  3.000
 FUM  O8  C6  C5  115.45  3.000
 FUM  O7  C6  C5  118.13  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  Var_01  C6  C5  C4  C2  -179.99   0.0  2
 FUM  Var_02  C5  C4  C2  O1   179.43  30.0  2
 FUM  Var_03  O7  C6  C5  C4     0.49  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-2  C5  0.020
 FUM  plan-2  C6  0.020
 FUM  plan-2  O7  0.020
 FUM  plan-2  O8  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

