# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 18:07:28 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-methylidenebutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC(=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
 ITN  ITN  '2-methylidenebutanedioic acid'  ligand  13  9  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ITN
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
 ITN  C1  C  C      0   0.415  -1.6695  -0.2119  -0.1237
 ITN  C2  C  CH2    0  -0.640  -0.7478   0.5139   0.8759
 ITN  C3  C  C      0   0.020   0.6097   0.7984   0.3187
 ITN  C5  C  C      0   0.381   1.4569  -0.4066  -0.0684
 ITN  O3  O  OC    -1  -0.605   1.0521  -1.5131   0.3437
 ITN  O4  O  O      0  -0.612   2.4871  -0.2036  -0.7431
 ITN  C4  C  C2     0  -0.586   1.0879   2.0354   0.1929
 ITN  O1  O  O      0  -0.613  -1.4233  -0.0550  -1.3358
 ITN  O2  O  OC    -1  -0.634  -2.6199  -0.8612   0.3610
 ITN  H1  H  HCH2   0   0.224  -1.2367   1.4539   1.1589
 ITN  H2  H  HCH2   0   0.213  -0.6718  -0.0776   1.7912
 ITN  H4  H  H      0   0.221   2.0730   2.2261  -0.2126
 ITN  H5  H  H      0   0.216   0.5101   2.9036   0.4886

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
 ITN  O4  C5  deloc   1.248  0.020  1.248
 ITN  O1  C1  deloc   1.247  0.020  1.247
 ITN  C2  C3  single  1.495  0.020  1.495
 ITN  C2  C1  single  1.541  0.020  1.541
 ITN  C5  C3  single  1.523  0.020  1.523
 ITN  C5  O3  deloc   1.248  0.020  1.248
 ITN  C3  C4  double  1.332  0.020  1.332
 ITN  C1  O2  deloc   1.249  0.020  1.249
 ITN  C2  H1  single  0.970  0.020  1.090
 ITN  C2  H2  single  0.970  0.020  1.090
 ITN  C4  H4  single  0.930  0.020  1.080
 ITN  C4  H5  single  0.930  0.020  1.080

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
 ITN  O2  C1  O1  126.37  3.000
 ITN  O2  C1  C2  116.63  3.000
 ITN  O1  C1  C2  116.95  3.000
 ITN  H2  C2  H1  106.19  3.000
 ITN  H2  C2  C3  110.62  3.000
 ITN  H1  C2  C3  109.74  3.000
 ITN  H2  C2  C1  109.27  3.000
 ITN  H1  C2  C1  107.73  3.000
 ITN  C3  C2  C1  113.02  3.000
 ITN  C4  C3  C5  120.73  3.000
 ITN  C4  C3  C2  122.54  3.000
 ITN  C5  C3  C2  116.70  3.000
 ITN  O4  C5  O3  126.18  3.000
 ITN  O3  C5  C3  115.92  3.000
 ITN  O4  C5  C3  117.89  3.000
 ITN  H5  C4  H4  116.50  3.000
 ITN  H5  C4  C3  121.78  3.000
 ITN  H4  C4  C3  121.72  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
 ITN  Var_01  C5  C3  C2  C1   -62.44  30.0  3
 ITN  Var_02  O4  C5  C3  C2   167.85  30.0  2
 ITN  Var_03  O1  C1  C2  C3   -25.11  30.0  3
 ITN  Var_04  H4  C4  C3  C2  -179.99   0.0  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
 ITN  plan-1  C1  0.020
 ITN  plan-1  C2  0.020
 ITN  plan-1  O1  0.020
 ITN  plan-1  O2  0.020
 ITN  plan-2  C3  0.020
 ITN  plan-2  C5  0.020
 ITN  plan-2  O3  0.020
 ITN  plan-2  O4  0.020
 ITN  plan-3  C2  0.020
 ITN  plan-3  C3  0.020
 ITN  plan-3  C5  0.020
 ITN  plan-3  C4  0.020
 ITN  plan-3  H4  0.020
 ITN  plan-3  H5  0.020

