# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 09:40:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\C=C\C(=O)N=CCC(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
 PJL  PJL  '(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid'  ligand  18  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PJL
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
 PJL  O14  O  O     0  -0.434  -2.4020  -0.2838  -1.5331
 PJL  C12  C  C     0   0.559  -2.9281   0.2032  -0.5647
 PJL  O13  O  OH1   0  -0.587  -4.1898   0.6025  -0.5292
 PJL  C10  C  CH2   0  -0.673  -2.2251   0.4486   0.7444
 PJL  C4   C  C1    0   0.032  -0.8494  -0.1279   0.7380
 PJL  N5   N  N     0  -0.372   0.1654   0.5964   0.9225
 PJL  C6   C  C     0   0.435   1.4473   0.0492   0.9906
 PJL  O8   O  O     0  -0.443   1.8298  -0.5155   1.9999
 PJL  C7   C  C1    0  -0.477   2.2538   0.3017  -0.1931
 PJL  C2   C  C1    0   0.120   3.5284  -0.1192  -0.2412
 PJL  O1   O  OH1   0  -0.575   4.2917   0.0735  -1.3051
 PJL  H1   H  HOH1  0   0.485  -4.6099   0.4552  -1.3903
 PJL  H2   H  HCH2  0   0.313  -2.1872   1.5227   0.9390
 PJL  H3   H  HCH2  0   0.313  -2.8051  -0.0038   1.5550
 PJL  H4   H  H     0   0.263  -0.7758  -1.2072   0.5853
 PJL  H5   H  H     0   0.275   1.8072   0.8249  -1.0292
 PJL  H6   H  H     0   0.270   3.9757  -0.6389   0.6013
 PJL  H7   H  HOH1  0   0.495   5.1768  -0.2762  -1.1553

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
 PJL  O1   C2   single  1.324  0.020  1.324
 PJL  C2   C7   double  1.343  0.020  1.343
 PJL  C7   C6   single  1.454  0.020  1.454
 PJL  O8   C6   double  1.218  0.020  1.218
 PJL  C6   N5   single  1.396  0.020  1.396
 PJL  N5   C4   double  1.260  0.020  1.260
 PJL  O14  C12  double  1.205  0.020  1.205
 PJL  C4   C10  single  1.492  0.020  1.492
 PJL  C12  C10  single  1.506  0.020  1.506
 PJL  C12  O13  single  1.324  0.020  1.324
 PJL  O13  H1   single  0.850  0.020  0.980
 PJL  C10  H2   single  0.970  0.020  1.090
 PJL  C10  H3   single  0.970  0.020  1.090
 PJL  C4   H4   single  0.930  0.020  1.080
 PJL  C7   H5   single  0.930  0.020  1.080
 PJL  C2   H6   single  0.930  0.020  1.080
 PJL  O1   H7   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
 PJL  C10  C12  O13  111.87  3.000
 PJL  O13  C12  O14  124.03  3.000
 PJL  C10  C12  O14  124.10  3.000
 PJL  H1   O13  C12  110.09  3.000
 PJL  H3   C10  H2   107.03  3.000
 PJL  H3   C10  C4   109.40  3.000
 PJL  H2   C10  C4   110.42  3.000
 PJL  H3   C10  C12  109.21  3.000
 PJL  H2   C10  C12  109.35  3.000
 PJL  C4   C10  C12  111.34  3.000
 PJL  H4   C4   N5   122.28  3.000
 PJL  H4   C4   C10  116.39  3.000
 PJL  N5   C4   C10  121.32  3.000
 PJL  C6   N5   C4   121.43  3.000
 PJL  C7   C6   O8   125.50  3.000
 PJL  O8   C6   N5   120.70  3.000
 PJL  C7   C6   N5   113.68  3.000
 PJL  H5   C7   C2   121.01  3.000
 PJL  H5   C7   C6   118.93  3.000
 PJL  C2   C7   C6   120.06  3.000
 PJL  H6   C2   O1   117.10  3.000
 PJL  H6   C2   C7   120.86  3.000
 PJL  O1   C2   C7   122.04  3.000
 PJL  H7   O1   C2   110.61  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
 PJL  CONST_03  H1  O13  C12  O14    0.00   0.0  0
 PJL  Var_01    O1  C2   C7   C6   179.07   0.0  2
 PJL  Var_02    C4  C10  C12  O14   -6.50  30.0  3
 PJL  Var_03    N5  C4   C10  C12  120.82  30.0  1
 PJL  Var_04    C2  C7   C6   N5   177.22  30.0  2
 PJL  Var_05    H4  C4   N5   C6    -2.35   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
 PJL  plan-1  C10  0.020
 PJL  plan-1  C4   0.020
 PJL  plan-1  N5   0.020
 PJL  plan-1  C6   0.020
 PJL  plan-1  O8   0.020
 PJL  plan-1  C7   0.020
 PJL  plan-1  H4   0.020
 PJL  plan-2  O14  0.020
 PJL  plan-2  C12  0.020
 PJL  plan-2  O13  0.020
 PJL  plan-2  C10  0.020
 PJL  plan-2  H1   0.020
 PJL  plan-3  C6   0.020
 PJL  plan-3  C7   0.020
 PJL  plan-3  C2   0.020
 PJL  plan-3  O1   0.020
 PJL  plan-3  H5   0.020
 PJL  plan-3  H6   0.020

