# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 22:47:46 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: (3E)-3-(hydroxyimino)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C\CC(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
 54I  54I  "(3E)-3-(hydroxyimino)propanoic acid"  ligand  11  7  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_54I
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
 54I  O1  O  OC    -1  -0.605  -18.6117  -26.7370  15.9869
 54I  O2  O  O      0  -0.599  -18.8649  -27.7088  13.9905
 54I  O3  O  OH1    0  -0.570  -17.9996  -24.6297  10.7805
 54I  C1  C  C      0   0.417  -18.8291  -26.7324  14.7628
 54I  C2  C  CH2    0  -0.663  -19.1211  -25.3439  14.1331
 54I  C3  C  C1     0  -0.019  -18.9076  -25.3134  12.6630
 54I  N1  N  N      0  -0.131  -18.0682  -24.5149  12.1514
 54I  H2  H  HOH1   0   0.464  -17.3388  -23.9786  10.5250
 54I  H3  H  HCH2   0   0.233  -18.5268  -24.5690  14.6202
 54I  H5  H  H      0   0.223  -19.4916  -25.9948  12.0452
 54I  H4  H  HCH2   0   0.248  -20.1717  -25.1058  14.3398

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
 54I  O3  N1  single  1.377  0.020  1.377
 54I  N1  C3  double  1.266  0.020  1.266
 54I  C3  C2  single  1.486  0.020  1.486
 54I  C2  C1  single  1.552  0.020  1.552
 54I  O2  C1  deloc   1.245  0.020  1.245
 54I  C1  O1  deloc   1.243  0.020  1.243
 54I  O3  H2  single  0.850  0.020  0.980
 54I  C2  H3  single  0.970  0.020  1.090
 54I  C3  H5  single  0.930  0.020  1.080
 54I  C2  H4  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
 54I  H2  O3  N1  104.01  3.000
 54I  C2  C1  O2  116.38  3.000
 54I  O2  C1  O1  127.78  3.000
 54I  C2  C1  O1  115.83  3.000
 54I  H4  C2  H3  106.46  3.000
 54I  H4  C2  C3  108.64  3.000
 54I  H3  C2  C3  110.42  3.000
 54I  H4  C2  C1  107.33  3.000
 54I  H3  C2  C1  110.58  3.000
 54I  C3  C2  C1  113.12  3.000
 54I  H5  C3  N1  121.37  3.000
 54I  H5  C3  C2  118.11  3.000
 54I  N1  C3  C2  120.52  3.000
 54I  C3  N1  O3  112.48  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
 54I  Var_01  C2  C3  N1  O3   179.73   0.0  2
 54I  Var_02  C3  C2  C1  O1   160.03  30.0  2
 54I  Var_03  C3  C2  C1  O2   -21.27  30.0  2
 54I  Var_04  N1  C3  C2  C1  -120.64  30.0  2
 54I  Var_05  H5  C3  N1  O3    -0.26   0.0  2
 54I  Var_06  H3  C2  C1  O1    35.59  30.0  2
 54I  Var_07  H4  C2  C1  O1   -80.15  30.0  2
 54I  Var_08  H3  C2  C1  O2  -145.71  30.0  2
 54I  Var_09  H4  C2  C1  O2    98.55  30.0  2
 54I  Var_10  H5  C3  C2  C1    59.35  30.0  2
 54I  Var_11  H3  C2  C3  N1     3.89  30.0  3
 54I  Var_12  H4  C2  C3  N1   120.30  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
 54I  plan-1  O1  0.020
 54I  plan-1  O2  0.020
 54I  plan-1  C1  0.020
 54I  plan-1  C2  0.020
 54I  plan-2  O3  0.020
 54I  plan-2  C2  0.020
 54I  plan-2  C3  0.020
 54I  plan-2  N1  0.020
 54I  plan-2  H5  0.020

