# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:47:50 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: (1E)-N-hydroxyethanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=N/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
 AXO  AXO  '(1E)-N-hydroxyethanimine '  ligand  9  4  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AXO
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
 AXO  C1  C  C1    0  -0.082   0.5283  -0.3602  -0.0172
 AXO  C2  C  CH3   0  -0.717   1.9341   0.1514   0.0221
 AXO  N   N  N     0  -0.111  -0.4451   0.4483  -0.0013
 AXO  O1  O  OH1   0  -0.566  -1.6612  -0.1847  -0.0517
 AXO  H1  H  H     0   0.246   0.3673  -1.4377  -0.0624
 AXO  H3  H  HCH3  0   0.257   2.1813   0.7086  -0.8826
 AXO  H4  H  HCH3  0   0.255   2.0987   0.8151   0.8710
 AXO  H5  H  HCH3  0   0.248   2.6332  -0.6775   0.1011
 AXO  H7  H  HOH1  0   0.471  -2.3015   0.5332  -0.0256

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
 AXO  C2  C1  single  1.496  0.020  1.496
 AXO  N   C1  double  1.265  0.020  1.265
 AXO  N   O1  single  1.372  0.020  1.372
 AXO  C1  H1  single  0.930  0.020  1.080
 AXO  C2  H3  single  0.970  0.020  1.090
 AXO  C2  H4  single  0.970  0.020  1.090
 AXO  C2  H5  single  0.970  0.020  1.090
 AXO  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
 AXO  H1  C1  N   121.22  3.000
 AXO  H1  C1  C2  118.53  3.000
 AXO  N   C1  C2  120.25  3.000
 AXO  H5  C2  H4  108.09  3.000
 AXO  H5  C2  H3  107.69  3.000
 AXO  H4  C2  H3  107.49  3.000
 AXO  H5  C2  C1  110.20  3.000
 AXO  H4  C2  C1  111.74  3.000
 AXO  H3  C2  C1  111.45  3.000
 AXO  O1  N   C1  112.74  3.000
 AXO  H7  O1  N   104.16  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
 AXO  Var_01  H1  C1  N   O1   -0.24   0.0  2
 AXO  Var_02  H3  C2  C1  N   -66.09  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
 AXO  plan-1  C1  0.020
 AXO  plan-1  C2  0.020
 AXO  plan-1  N   0.020
 AXO  plan-1  O1  0.020
 AXO  plan-1  H1  0.020

