# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:39:18 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/C=C\C=C(/C(O)=O)C(=N)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
 2FO  2FO  '(2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid'  ligand  18  13  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2FO
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
 2FO  O3   O  OC    -1  -0.596  -12.1349  26.6682  -6.5369
 2FO  C6   C  C      0   0.383  -10.9786  26.4353  -6.9502
 2FO  O4   O  O      0  -0.590  -10.3608  27.0650  -7.8302
 2FO  C2   C  C      0  -0.107  -10.3039  25.2660  -6.2576
 2FO  C    C  C      0   0.025  -11.2461  24.2560  -5.7157
 2FO  C1   C  C      0   0.377  -12.2691  23.6924  -6.7130
 2FO  O1   O  O      0  -0.594  -11.8620  23.6508  -7.8905
 2FO  O    O  OC    -1  -0.596  -13.3619  23.3022  -6.2701
 2FO  N    N  N      0  -0.586  -11.2064  23.7735  -4.5385
 2FO  C3   C  C1     0  -0.288   -8.9830  25.1281  -6.0322
 2FO  C4   C  C1     0  -0.362   -7.9175  26.0208  -6.4341
 2FO  C5   C  C1     0   0.013   -6.6186  25.8050  -6.1817
 2FO  O2   O  OH1    0  -0.603   -6.1622  24.7189  -5.5310
 2FO  H5   H  H      0   0.312  -10.4542  24.2097  -4.0069
 2FO  H8   H  H      0   0.230   -8.6706  24.2441  -5.4812
 2FO  H10  H  H      0   0.256   -8.1667  26.9213  -6.9732
 2FO  H12  H  H      0   0.245   -5.8723  26.5239  -6.5059
 2FO  H2   H  HOH1   0   0.479   -5.2033  24.7525  -5.4675

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
 2FO  O1  C1   deloc   1.247  0.020  1.247
 2FO  O4  C6   deloc   1.246  0.020  1.246
 2FO  C4  C3   single  1.447  0.020  1.447
 2FO  C4  C5   double  1.341  0.020  1.341
 2FO  O   C1   deloc   1.242  0.020  1.242
 2FO  C1  C    single  1.536  0.020  1.536
 2FO  C3  C2   double  1.347  0.020  1.347
 2FO  C5  O2   single  1.346  0.020  1.346
 2FO  C6  C2   single  1.517  0.020  1.517
 2FO  C6  O3   deloc   1.250  0.020  1.250
 2FO  C2  C    single  1.484  0.020  1.484
 2FO  C   N    double  1.273  0.020  1.273
 2FO  N   H5   single  0.890  0.020  1.040
 2FO  C3  H8   single  0.930  0.020  1.080
 2FO  C4  H10  single  0.930  0.020  1.080
 2FO  C5  H12  single  0.930  0.020  1.080
 2FO  O2  H2   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
 2FO  C2   C6  O4  119.43  3.000
 2FO  C2   C6  O3  113.83  3.000
 2FO  O4   C6  O3  126.74  3.000
 2FO  C3   C2  C   119.46  3.000
 2FO  C    C2  C6  114.14  3.000
 2FO  C3   C2  C6  126.25  3.000
 2FO  N    C   C1  118.83  3.000
 2FO  N    C   C2  125.17  3.000
 2FO  C1   C   C2  115.82  3.000
 2FO  O    C1  O1  127.86  3.000
 2FO  O    C1  C   118.02  3.000
 2FO  O1   C1  C   114.08  3.000
 2FO  H5   N   C   110.07  3.000
 2FO  H8   C3  C4  115.51  3.000
 2FO  H8   C3  C2  116.72  3.000
 2FO  C4   C3  C2  127.77  3.000
 2FO  H10  C4  C5  116.88  3.000
 2FO  H10  C4  C3  118.93  3.000
 2FO  C5   C4  C3  124.18  3.000
 2FO  H12  C5  O2  116.46  3.000
 2FO  H12  C5  C4  120.21  3.000
 2FO  O2   C5  C4  123.33  3.000
 2FO  H2   O2  C5  109.99  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
 2FO  Var_01  C4  C3  C2  C6    -2.48   0.0  2
 2FO  Var_02  O2  C5  C4  C3     0.58   0.0  2
 2FO  Var_03  C3  C2  C6  O3  -148.96  30.0  2
 2FO  Var_04  C1  C   C2  C6    53.56  30.0  2
 2FO  Var_05  C5  C4  C3  C2  -179.30  30.0  2
 2FO  Var_06  O1  C1  C   C2    30.59  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
 2FO  plan-1  O3   0.020
 2FO  plan-1  C6   0.020
 2FO  plan-1  O4   0.020
 2FO  plan-1  C2   0.020
 2FO  plan-2  C    0.020
 2FO  plan-2  C1   0.020
 2FO  plan-2  O1   0.020
 2FO  plan-2  O    0.020
 2FO  plan-3  C3   0.020
 2FO  plan-3  C4   0.020
 2FO  plan-3  C5   0.020
 2FO  plan-3  O2   0.020
 2FO  plan-3  H10  0.020
 2FO  plan-3  H12  0.020
 2FO  plan-4  C6   0.020
 2FO  plan-4  C2   0.020
 2FO  plan-4  C    0.020
 2FO  plan-4  C3   0.020
 2FO  plan-4  C4   0.020
 2FO  plan-4  H8   0.020
 2FO  plan-5  C2   0.020
 2FO  plan-5  C    0.020
 2FO  plan-5  C1   0.020
 2FO  plan-5  N    0.020
 2FO  plan-5  H5   0.020

