# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:04:44 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: nitroethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+]([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
 NIE  NIE  'nitroethane              '  ligand  10  5  .  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_NIE
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
 NIE  N3   N  N      1   0.451   0.5718   0.0016   0.0550
 NIE  C1   C  CH3    0  -0.682  -1.9213   0.1399  -0.2691
 NIE  C2   C  CH2    0  -0.334  -0.7570  -0.6474   0.2742
 NIE  O4   O  O      0  -0.386   0.6118   1.1038  -0.4315
 NIE  O5   O  O     -1  -0.396   1.5464  -0.6274   0.3929
 NIE  H1   H  HCH3   0   0.248  -1.8532   0.2821  -1.3461
 NIE  H1A  H  HCH3   0   0.253  -2.8269  -0.4303  -0.0661
 NIE  H1B  H  HCH3   0   0.248  -2.0249   1.1103   0.2122
 NIE  H2   H  HCH2   0   0.296  -0.6739  -1.6319  -0.1842
 NIE  H2A  H  HCH2   0   0.300  -0.8258  -0.7908   1.3527

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
 NIE  N3  C2   single  1.495  0.020  1.495
 NIE  N3  O4   double  1.205  0.020  1.205
 NIE  N3  O5   single  1.208  0.020  1.208
 NIE  C1  C2   single  1.507  0.020  1.507
 NIE  C1  H1   single  0.970  0.020  1.090
 NIE  C1  H1A  single  0.970  0.020  1.090
 NIE  C1  H1B  single  0.970  0.020  1.090
 NIE  C2  H2   single  0.970  0.020  1.090
 NIE  C2  H2A  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
 NIE  O5   N3  O4   124.21  3.000
 NIE  O5   N3  C2   116.74  3.000
 NIE  O4   N3  C2   119.05  3.000
 NIE  H1B  C1  H1A  107.77  3.000
 NIE  H1B  C1  H1   109.10  3.000
 NIE  H1A  C1  H1   107.75  3.000
 NIE  H1B  C1  C2   112.34  3.000
 NIE  H1A  C1  C2   107.56  3.000
 NIE  H1   C1  C2   112.13  3.000
 NIE  H2A  C2  H2   107.60  3.000
 NIE  H2A  C2  C1   112.12  3.000
 NIE  H2   C2  C1   112.30  3.000
 NIE  H2A  C2  N3   104.96  3.000
 NIE  H2   C2  N3   105.24  3.000
 NIE  C1   C2  N3   114.02  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
 NIE  Var_01  O4  N3  C2  C1   5.11  30.0  2
 NIE  Var_02  H1  C1  C2  N3  60.96  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
 NIE  plan-1  N3  0.020
 NIE  plan-1  C2  0.020
 NIE  plan-1  O4  0.020
 NIE  plan-1  O5  0.020

