# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:17:59 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  17  11  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.597  -2.9934  -1.2467  -0.1864
 PJL  C12  C  C      0   0.428  -3.2977  -0.0842   0.1413
 PJL  O13  O  OC    -1  -0.607  -4.4318   0.4185   0.1913
 PJL  C10  C  CH2    0  -0.686  -2.1190   0.8489   0.5193
 PJL  C4   C  C1     0   0.052  -0.8259   0.1241   0.4917
 PJL  N5   N  N      0  -0.410   0.1101   0.4283  -0.3082
 PJL  C6   C  C      0   0.440   1.2806  -0.3273  -0.3285
 PJL  O8   O  O      0  -0.454   1.2734  -1.5259  -0.5566
 PJL  C7   C  C1     0  -0.476   2.4828   0.4705  -0.1200
 PJL  C2   C  C1     0   0.112   3.6897  -0.1159  -0.1019
 PJL  O1   O  OH1    0  -0.580   4.8058   0.5712   0.1010
 PJL  H2   H  HCH2   0   0.254  -2.0876   1.7026  -0.1618
 PJL  H3   H  HCH2   0   0.259  -2.2900   1.2452   1.5252
 PJL  H4   H  H      0   0.236  -0.7057  -0.6791   1.2235
 PJL  H5   H  H      0   0.268   2.3788   1.5379   0.0293
 PJL  H6   H  H      0   0.266   3.7901  -1.1869  -0.2524
 PJL  H7   H  HOH1   0   0.493   5.5711  -0.0127   0.0761

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  1.326  0.020  1.326
 PJL  C2   C7   double  1.342  0.020  1.342
 PJL  C7   C6   single  1.458  0.020  1.458
 PJL  O8   C6   double  1.220  0.020  1.220
 PJL  C6   N5   single  1.393  0.020  1.393
 PJL  N5   C4   double  1.268  0.020  1.268
 PJL  O14  C12  deloc   1.246  0.020  1.246
 PJL  C4   C10  single  1.483  0.020  1.483
 PJL  C12  C10  single  1.550  0.020  1.550
 PJL  C12  O13  deloc   1.242  0.020  1.242
 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  116.18  3.000
 PJL  O13  C12  O14  127.71  3.000
 PJL  C10  C12  O14  116.12  3.000
 PJL  H3   C10  H2   107.13  3.000
 PJL  H3   C10  C4   109.29  3.000
 PJL  H2   C10  C4   110.20  3.000
 PJL  H3   C10  C12  108.86  3.000
 PJL  H2   C10  C12  109.89  3.000
 PJL  C4   C10  C12  111.37  3.000
 PJL  H4   C4   N5   121.15  3.000
 PJL  H4   C4   C10  116.28  3.000
 PJL  N5   C4   C10  122.56  3.000
 PJL  C6   N5   C4   119.94  3.000
 PJL  C7   C6   O8   124.69  3.000
 PJL  O8   C6   N5   122.04  3.000
 PJL  C7   C6   N5   113.20  3.000
 PJL  H5   C7   C2   121.02  3.000
 PJL  H5   C7   C6   118.68  3.000
 PJL  C2   C7   C6   120.30  3.000
 PJL  H6   C2   O1   117.02  3.000
 PJL  H6   C2   C7   120.81  3.000
 PJL  O1   C2   C7   122.18  3.000
 PJL  H7   O1   C2   110.53  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  Var_01  O1  C2   C7   C6   -179.16   0.0  2
 PJL  Var_02  C4  C10  C12  O14    -3.47  30.0  3
 PJL  Var_03  N5  C4   C10  C12   116.95  30.0  1
 PJL  Var_04  C2  C7   C6   N5    179.47  30.0  2
 PJL  Var_05  H4  C4   N5   C6      4.60   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-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

