# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:39:56 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=N)C\C=C/C=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
 2XP  2XP  '(2Z,4Z)-2-imino-6-oxohex-4-enoic acid'  ligand  16  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XP
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
 2XP  O3  O  O      0  -0.587  -2.3911  -1.2902   0.7950
 2XP  C1  C  C      0   0.396  -2.4155  -0.2374   0.1306
 2XP  O2  O  OC    -1  -0.585  -3.3889   0.2918  -0.4243
 2XP  C2  C  C      0   0.047  -1.0563   0.4745  -0.0203
 2XP  N   N  N      0  -0.545  -0.9439   1.4062  -0.8693
 2XP  C3  C  CH2    0  -0.584   0.0636  -0.0555   0.8560
 2XP  C4  C  C1     0  -0.184   1.2441   0.8537   0.9064
 2XP  C5  C  C1     0  -0.336   2.4351   0.6964   0.3150
 2XP  C6  C  C1     0   0.141   2.7928  -0.4477  -0.5204
 2XP  O1  O  O      0  -0.403   3.8741  -0.5657  -1.0566
 2XP  H2  H  H      0   0.328   0.0061   1.7748  -0.8961
 2XP  H3  H  HCH2   0   0.280  -0.3230  -0.1798   1.8698
 2XP  H4  H  H      0   0.286   1.0982   1.7606   1.4856
 2XP  H5  H  H      0   0.272   3.1995   1.4547   0.4437
 2XP  H6  H  H      0   0.197   2.0200  -1.2218  -0.6538
 2XP  H7  H  HCH2   0   0.278   0.3175  -1.0600   0.5151

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
 2XP  O3  C1  deloc   1.245  0.020  1.245
 2XP  O2  C1  deloc   1.239  0.020  1.239
 2XP  C1  C2  single  1.542  0.020  1.542
 2XP  N   C2  double  1.265  0.020  1.265
 2XP  O1  C6  double  1.213  0.020  1.213
 2XP  C2  C3  single  1.518  0.020  1.518
 2XP  C6  C5  single  1.461  0.020  1.461
 2XP  C3  C4  single  1.491  0.020  1.491
 2XP  C5  C4  double  1.339  0.020  1.339
 2XP  N   H2  single  0.890  0.020  1.040
 2XP  C3  H3  single  0.970  0.020  1.090
 2XP  C4  H4  single  0.930  0.020  1.080
 2XP  C5  H5  single  0.930  0.020  1.080
 2XP  C6  H6  single  0.930  0.020  1.080
 2XP  C3  H7  single  0.970  0.020  1.090

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
 2XP  C2  C1  O2  116.84  3.000
 2XP  C2  C1  O3  115.17  3.000
 2XP  O2  C1  O3  127.98  3.000
 2XP  C3  C2  N   125.38  3.000
 2XP  C3  C2  C1  115.65  3.000
 2XP  N   C2  C1  118.94  3.000
 2XP  H2  N   C2  111.51  3.000
 2XP  H7  C3  H3  105.53  3.000
 2XP  H7  C3  C4  112.82  3.000
 2XP  H3  C3  C4  108.56  3.000
 2XP  H7  C3  C2  108.24  3.000
 2XP  H3  C3  C2  108.33  3.000
 2XP  C4  C3  C2  113.01  3.000
 2XP  H4  C4  C5  116.95  3.000
 2XP  H4  C4  C3  114.90  3.000
 2XP  C5  C4  C3  128.15  3.000
 2XP  H5  C5  C6  116.29  3.000
 2XP  H5  C5  C4  119.50  3.000
 2XP  C6  C5  C4  124.21  3.000
 2XP  H6  C6  O1  120.23  3.000
 2XP  H6  C6  C5  116.59  3.000
 2XP  O1  C6  C5  123.19  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
 2XP  Var_01  C6  C5  C4  C3     0.09   0.0  2
 2XP  Var_02  N   C2  C1  O3   167.39  30.0  2
 2XP  Var_03  C4  C3  C2  C1  -166.59  30.0  3
 2XP  Var_04  C5  C4  C3  C2  -106.12  30.0  3
 2XP  Var_05  O1  C6  C5  C4   179.36  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
 2XP  plan-1  O3  0.020
 2XP  plan-1  C1  0.020
 2XP  plan-1  O2  0.020
 2XP  plan-1  C2  0.020
 2XP  plan-2  C1  0.020
 2XP  plan-2  C2  0.020
 2XP  plan-2  N   0.020
 2XP  plan-2  C3  0.020
 2XP  plan-2  H2  0.020
 2XP  plan-3  C5  0.020
 2XP  plan-3  C6  0.020
 2XP  plan-3  O1  0.020
 2XP  plan-3  H6  0.020
 2XP  plan-4  C3  0.020
 2XP  plan-4  C4  0.020
 2XP  plan-4  C5  0.020
 2XP  plan-4  C6  0.020
 2XP  plan-4  H4  0.020
 2XP  plan-4  H5  0.020

