# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 19:31:17 2021
#   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  20  13  .  2022-03-10  2022-11-17
;
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  OH1   0  -0.606  -12.0850  26.7624  -6.5421
 2FO  C6   C  C     0   0.520  -10.7862  26.6468  -6.8194
 2FO  O4   O  O     0  -0.444  -10.1786  27.4729  -7.4591
 2FO  C2   C  C     0  -0.113  -10.2293  25.4243  -6.2195
 2FO  C    C  C     0   0.058  -11.1915  24.4042  -5.7501
 2FO  C1   C  C     0   0.522  -12.2014  23.9506  -6.7776
 2FO  O1   O  O     0  -0.422  -12.0215  24.1008  -7.9591
 2FO  O    O  OH1   0  -0.574  -13.2511  23.3591  -6.2458
 2FO  N    N  N     0  -0.514  -11.1918  23.8147  -4.6310
 2FO  C3   C  C1    0  -0.205   -8.9021  25.2090  -6.0434
 2FO  C4   C  C1    0  -0.385   -7.7974  26.0531  -6.3765
 2FO  C5   C  C1    0   0.070   -6.5145  25.6889  -6.1635
 2FO  O2   O  OH1   0  -0.573   -6.1618  24.5223  -5.6409
 2FO  H1   H  HOH1  0   0.486  -12.4510  27.5513  -6.9693
 2FO  H4   H  HOH1  0   0.488  -13.8490  23.0570  -6.9465
 2FO  H5   H  H     0   0.356  -10.4565  24.1804  -4.0294
 2FO  H8   H  H     0   0.277   -8.6438  24.2576  -5.5880
 2FO  H10  H  H     0   0.284   -7.9560  27.0238  -6.8164
 2FO  H12  H  H     0   0.275   -5.7122  26.3705  -6.4277
 2FO  H2   H  HOH1  0   0.498   -5.2027  24.4514  -5.5830

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   double  1.205  0.020  1.205
 2FO  O4  C6   double  1.209  0.020  1.209
 2FO  C4  C3   single  1.430  0.020  1.430
 2FO  C4  C5   double  1.351  0.020  1.351
 2FO  O   C1   single  1.317  0.020  1.317
 2FO  C1  C    single  1.510  0.020  1.510
 2FO  C3  C2   double  1.356  0.020  1.356
 2FO  C5  O2   single  1.326  0.020  1.326
 2FO  C6  C2   single  1.471  0.020  1.471
 2FO  C6  O3   single  1.333  0.020  1.333
 2FO  C2  C    single  1.479  0.020  1.479
 2FO  C   N    double  1.265  0.020  1.265
 2FO  O3  H1   single  0.850  0.020  0.980
 2FO  O   H4   single  0.850  0.020  0.980
 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  H1   O3  C6  110.30  3.000
 2FO  C2   C6  O4  126.40  3.000
 2FO  C2   C6  O3  110.86  3.000
 2FO  O4   C6  O3  122.72  3.000
 2FO  C3   C2  C   119.08  3.000
 2FO  C    C2  C6  117.16  3.000
 2FO  C3   C2  C6  123.73  3.000
 2FO  N    C   C1  117.50  3.000
 2FO  N    C   C2  127.05  3.000
 2FO  C1   C   C2  115.23  3.000
 2FO  O    C1  O1  124.83  3.000
 2FO  O    C1  C   113.15  3.000
 2FO  O1   C1  C   122.00  3.000
 2FO  H4   O   C1  109.85  3.000
 2FO  H5   N   C   110.81  3.000
 2FO  H8   C3  C4  115.54  3.000
 2FO  H8   C3  C2  115.24  3.000
 2FO  C4   C3  C2  129.22  3.000
 2FO  H10  C4  C5  116.56  3.000
 2FO  H10  C4  C3  120.88  3.000
 2FO  C5   C4  C3  122.56  3.000
 2FO  H12  C5  O2  116.86  3.000
 2FO  H12  C5  C4  119.63  3.000
 2FO  O2   C5  C4  123.51  3.000
 2FO  H2   O2  C5  110.68  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  CONST_01  H1  O3  C6  O4     0.00   0.0  0
 2FO  CONST_02  H4  O   C1  C    180.00   0.0  0
 2FO  Var_01    C4  C3  C2  C6    -0.21   0.0  2
 2FO  Var_02    O2  C5  C4  C3     0.55   0.0  2
 2FO  Var_03    C3  C2  C6  O3  -162.86  30.0  2
 2FO  Var_04    C1  C   C2  C6    53.80  30.0  2
 2FO  Var_05    C5  C4  C3  C2  -178.61  30.0  1
 2FO  Var_06    O1  C1  C   C2    20.09  30.0  1

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-1  H1   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-2  H4   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

