# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:35:40 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (2E)-2-(hydroxyimino)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\O)/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
 KG7  KG7  '(2E)-2-(hydroxyimino)propanoic acid'  ligand  11  7  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KG7
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
 KG7  O    O  O      0  -0.592   1.9519  -0.8238   0.0310
 KG7  CS1  C  C      0   0.386   1.1703   0.1456   0.0356
 KG7  OS1  O  OC    -1  -0.598   1.4650   1.3516   0.0264
 KG7  CS2  C  C      0   0.022  -0.3202  -0.2184   0.0414
 KG7  CS3  C  CH3    0  -0.727  -0.7173  -1.6602   0.0322
 KG7  NS4  N  N      0  -0.128  -1.1288   0.7635   0.0198
 KG7  OS4  O  OH1    0  -0.563  -2.4476   0.3927  -0.0187
 KG7  H2   H  HCH3   0   0.246  -0.7735  -2.0310  -0.9949
 KG7  H3   H  HCH3   0   0.244   0.0295  -2.2606   0.5437
 KG7  H4   H  HCH3   0   0.240  -1.6889  -1.8345   0.4911
 KG7  H5   H  HOH1   0   0.470  -2.9223   1.2301   0.0030

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
 KG7  CS3  CS2  single  1.496  0.020  1.496
 KG7  OS4  NS4  single  1.371  0.020  1.371
 KG7  CS2  NS4  double  1.272  0.020  1.272
 KG7  CS2  CS1  single  1.534  0.020  1.534
 KG7  O    CS1  deloc   1.245  0.020  1.245
 KG7  CS1  OS1  deloc   1.242  0.020  1.242
 KG7  CS3  H2   single  0.970  0.020  1.090
 KG7  CS3  H3   single  0.970  0.020  1.090
 KG7  CS3  H4   single  0.970  0.020  1.090
 KG7  OS4  H5   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
 KG7  CS2  CS1  OS1  117.45  3.000
 KG7  OS1  CS1  O    127.39  3.000
 KG7  CS2  CS1  O    115.15  3.000
 KG7  NS4  CS2  CS3  125.12  3.000
 KG7  NS4  CS2  CS1  115.74  3.000
 KG7  CS3  CS2  CS1  119.12  3.000
 KG7  H4   CS3  H3   109.07  3.000
 KG7  H4   CS3  H2   107.21  3.000
 KG7  H3   CS3  H2   106.87  3.000
 KG7  H4   CS3  CS2  112.88  3.000
 KG7  H3   CS3  CS2  110.33  3.000
 KG7  H2   CS3  CS2  110.26  3.000
 KG7  OS4  NS4  CS2  113.78  3.000
 KG7  H5   OS4  NS4  103.80  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
 KG7  Var_01  CS3  CS2  CS1  O     -0.39  30.0  2
 KG7  Var_02  H2   CS3  CS2  CS1  -87.08  30.0  3

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
 KG7  plan-1  O    0.020
 KG7  plan-1  CS1  0.020
 KG7  plan-1  OS1  0.020
 KG7  plan-1  CS2  0.020
 KG7  plan-2  CS1  0.020
 KG7  plan-2  CS2  0.020
 KG7  plan-2  CS3  0.020
 KG7  plan-2  NS4  0.020
 KG7  plan-2  OS4  0.020

