# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:20:45 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: nitrosoethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN=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
 NOE  NOE  'nitrosoethane            '  ligand  9  4  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NOE
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
 NOE  C1    C  CH2   0  -0.341   0.6324   0.0993   0.5469
 NOE  C2    C  CH3   0  -0.680  -0.3401   0.1113   1.7179
 NOE  N     N  N     0   0.058  -0.0390  -0.4737  -0.6194
 NOE  O1    O  O     0  -0.283  -0.0733   0.2374  -1.5790
 NOE  HC11  H  HCH2  0   0.243   1.0334   1.0914   0.3264
 NOE  HC12  H  HCH2  0   0.268   1.4584  -0.5839   0.7659
 NOE  HC21  H  HCH3  0   0.252   0.1797   0.4416   2.6152
 NOE  HC22  H  HCH3  0   0.241  -1.1689   0.7947   1.5363
 NOE  HC23  H  HCH3  0   0.243  -0.7455  -0.8818   1.9083

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
 NOE  C1  C2    single  1.522  0.020  1.522
 NOE  C1  N     single  1.463  0.020  1.463
 NOE  C1  HC11  single  0.970  0.020  1.090
 NOE  C1  HC12  single  0.970  0.020  1.090
 NOE  C2  HC21  single  0.970  0.020  1.090
 NOE  C2  HC22  single  0.970  0.020  1.090
 NOE  C2  HC23  single  0.970  0.020  1.090
 NOE  N   O1    double  1.195  0.020  1.195

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
 NOE  HC12  C1  HC11  109.29  3.000
 NOE  HC12  C1  N     105.16  3.000
 NOE  HC11  C1  N     111.30  3.000
 NOE  HC12  C1  C2    109.47  3.000
 NOE  HC11  C1  C2    112.49  3.000
 NOE  N     C1  C2    108.86  3.000
 NOE  HC23  C2  HC22  108.53  3.000
 NOE  HC23  C2  HC21  108.08  3.000
 NOE  HC22  C2  HC21  108.08  3.000
 NOE  HC23  C2  C1    111.41  3.000
 NOE  HC22  C2  C1    111.27  3.000
 NOE  HC21  C2  C1    109.36  3.000
 NOE  O1    N   C1    114.86  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
 NOE  Var_01  HC21  C2  C1  N   174.31  30.0  3
 NOE  Var_02  HC11  C1  N   O1   -2.24  30.0  1

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
 NOE  plan-1  C1  0.020
 NOE  plan-1  N   0.020
 NOE  plan-1  O1  0.020

