# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:32:04 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (1Z)-butanal oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC\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
 BXO  BXO  '(1Z)-butanal oxime       '  ligand  15  6  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXO
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
 BXO  C4   C  CH3   0  -0.662   2.8742   0.4260  -0.0948
 BXO  C3   C  CH2   0  -0.440   1.6919  -0.4292   0.3336
 BXO  C2   C  CH2   0  -0.494   0.3658   0.1036  -0.1965
 BXO  C1   C  C1    0  -0.068  -0.7895  -0.7462   0.2299
 BXO  N1   N  N     0  -0.126  -2.0264  -0.4911   0.1235
 BXO  O1   O  OH1   0  -0.564  -2.2757   0.7192  -0.4682
 BXO  H4   H  HCH3  0   0.231   3.8096   0.0410   0.3116
 BXO  H4A  H  HCH3  0   0.220   2.9709   0.4517  -1.1817
 BXO  H4B  H  HCH3  0   0.220   2.7626   1.4556   0.2500
 BXO  H3   H  HCH2  0   0.225   1.8357  -1.4567  -0.0128
 BXO  H3A  H  HCH2  0   0.226   1.6510  -0.4784   1.4252
 BXO  H2   H  HCH2  0   0.250   0.2137   1.1343   0.1381
 BXO  H2A  H  HCH2  0   0.254   0.3943   0.1506  -1.2912
 BXO  H1   H  H     0   0.255  -0.5840  -1.7087   0.6897
 BXO  HO1  H  HOH1  0   0.474  -3.2351   0.7958  -0.4505

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
 BXO  C4  C3   single  1.521  0.020  1.521
 BXO  C3  C2   single  1.524  0.020  1.524
 BXO  C2  C1   single  1.496  0.020  1.496
 BXO  C1  N1   double  1.267  0.020  1.267
 BXO  N1  O1   single  1.370  0.020  1.370
 BXO  C4  H4   single  0.970  0.020  1.090
 BXO  C4  H4A  single  0.970  0.020  1.090
 BXO  C4  H4B  single  0.970  0.020  1.090
 BXO  C3  H3   single  0.970  0.020  1.090
 BXO  C3  H3A  single  0.970  0.020  1.090
 BXO  C2  H2   single  0.970  0.020  1.090
 BXO  C2  H2A  single  0.970  0.020  1.090
 BXO  C1  H1   single  0.930  0.020  1.080
 BXO  O1  HO1  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
 BXO  H4B  C4  H4A  107.54  3.000
 BXO  H4B  C4  H4   107.64  3.000
 BXO  H4A  C4  H4   107.67  3.000
 BXO  H4B  C4  C3   111.22  3.000
 BXO  H4A  C4  C3   111.26  3.000
 BXO  H4   C4  C3   111.31  3.000
 BXO  H3A  C3  H3   106.19  3.000
 BXO  H3A  C3  C2   109.29  3.000
 BXO  H3   C3  C2   109.43  3.000
 BXO  H3A  C3  C4   109.61  3.000
 BXO  H3   C3  C4   109.68  3.000
 BXO  C2   C3  C4   112.44  3.000
 BXO  H2A  C2  H2   105.59  3.000
 BXO  H2A  C2  C1   109.21  3.000
 BXO  H2   C2  C1   109.91  3.000
 BXO  H2A  C2  C3   109.86  3.000
 BXO  H2   C2  C3   110.11  3.000
 BXO  C1   C2  C3   111.97  3.000
 BXO  H1   C1  N1   113.48  3.000
 BXO  H1   C1  C2   118.54  3.000
 BXO  N1   C1  C2   127.98  3.000
 BXO  O1   N1  C1   113.06  3.000
 BXO  HO1  O1  N1   104.10  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
 BXO  Var_01  C1  C2  C3  C4   179.94  30.0  3
 BXO  Var_02  N1  C1  C2  C3   169.33  30.0  3
 BXO  Var_03  H1  C1  N1  O1  -179.45   0.0  2
 BXO  Var_04  H4  C4  C3  C2   178.77  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
 BXO  plan-1  C2  0.020
 BXO  plan-1  C1  0.020
 BXO  plan-1  N1  0.020
 BXO  plan-1  O1  0.020
 BXO  plan-1  H1  0.020

