# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 03:29:59 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  17  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  -0.420  -2.4377  -1.2793   0.8023
 2XP  C1  C  C     0   0.542  -2.3049  -0.3359   0.0648
 2XP  O2  O  OH1   0  -0.573  -3.2514   0.1429  -0.7156
 2XP  C2  C  C     0   0.093  -1.0006   0.4173  -0.0552
 2XP  N   N  N     0  -0.505  -0.9404   1.3586  -0.8916
 2XP  C3  C  CH2   0  -0.592   0.0995  -0.0883   0.8458
 2XP  C4  C  C1    0  -0.193   1.2611   0.8485   0.8987
 2XP  C5  C  C1    0  -0.326   2.4575   0.7009   0.3204
 2XP  C6  C  C1    0   0.143   2.8411  -0.4454  -0.5052
 2XP  O1  O  O     0  -0.395   3.9299  -0.5467  -1.0266
 2XP  H1  H  HOH1  0   0.488  -4.0619  -0.3769  -0.6039
 2XP  H2  H  H     0   0.357  -0.0184   1.7918  -0.9086
 2XP  H3  H  HCH2  0   0.303  -0.2993  -0.2050   1.8564
 2XP  H4  H  H     0   0.297   1.0912   1.7552   1.4705
 2XP  H5  H  H     0   0.279   3.2098   1.4705   0.4517
 2XP  H6  H  H     0   0.200   2.0823  -1.2321  -0.6440
 2XP  H7  H  HCH2  0   0.301   0.3764  -1.0916   0.5181

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  double  1.205  0.020  1.205
 2XP  O2  C1  single  1.317  0.020  1.317
 2XP  C1  C2  single  1.511  0.020  1.511
 2XP  N   C2  double  1.261  0.020  1.261
 2XP  O1  C6  double  1.211  0.020  1.211
 2XP  C2  C3  single  1.509  0.020  1.509
 2XP  C6  C5  single  1.464  0.020  1.464
 2XP  C3  C4  single  1.493  0.020  1.493
 2XP  C5  C4  double  1.337  0.020  1.337
 2XP  O2  H1  single  0.850  0.020  0.980
 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  113.09  3.000
 2XP  C2  C1  O3  122.29  3.000
 2XP  O2  C1  O3  124.63  3.000
 2XP  H1  O2  C1  109.74  3.000
 2XP  C3  C2  N   127.69  3.000
 2XP  C3  C2  C1  114.51  3.000
 2XP  N   C2  C1  117.78  3.000
 2XP  H2  N   C2  111.82  3.000
 2XP  H7  C3  H3  105.79  3.000
 2XP  H7  C3  C4  112.96  3.000
 2XP  H3  C3  C4  108.55  3.000
 2XP  H7  C3  C2  108.29  3.000
 2XP  H3  C3  C2  108.78  3.000
 2XP  C4  C3  C2  112.21  3.000
 2XP  H4  C4  C5  117.39  3.000
 2XP  H4  C4  C3  114.90  3.000
 2XP  C5  C4  C3  127.70  3.000
 2XP  H5  C5  C6  116.26  3.000
 2XP  H5  C5  C4  119.35  3.000
 2XP  C6  C5  C4  124.39  3.000
 2XP  H6  C6  O1  120.34  3.000
 2XP  H6  C6  C5  116.72  3.000
 2XP  O1  C6  C5  122.94  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  CONST_01  H1  O2  C1  O3     0.00   0.0  0
 2XP  Var_01    C6  C5  C4  C3     0.58   0.0  2
 2XP  Var_02    N   C2  C1  O3   177.27  30.0  2
 2XP  Var_03    C4  C3  C2  C1  -168.22  30.0  3
 2XP  Var_04    C5  C4  C3  C2  -105.83  30.0  3
 2XP  Var_05    O1  C6  C5  C4   179.34  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-1  H1  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

