# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:37:11 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 1-nitropropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[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
 N1P  N1P  '1-nitropropane           '  ligand  13  6  .  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_N1P
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
 N1P  C1  C  CH3    0  -0.670   2.7527  -0.1495   0.0073
 N1P  C2  C  CH2    0  -0.461   1.3668   0.4103   0.3023
 N1P  C3  C  CH2    0  -0.314   0.3146  -0.4975  -0.2952
 N1P  N1  N  N      1   0.441  -1.0917  -0.0600  -0.0494
 N1P  O1  O  O      0  -0.394  -1.9640  -0.8533  -0.3125
 N1P  O2  O  O     -1  -0.386  -1.2925   1.0517   0.3716
 N1P  H1  H  HCH3   0   0.243   3.5230   0.4964   0.4261
 N1P  H2  H  HCH3   0   0.229   2.8844  -1.1424   0.4393
 N1P  H3  H  HCH3   0   0.229   2.9310  -0.2273  -1.0660
 N1P  H4  H  HCH2   0   0.246   1.2210   0.4875   1.3812
 N1P  H5  H  HCH2   0   0.247   1.2781   1.4154  -0.1107
 N1P  H6  H  HCH2   0   0.299   0.4015  -0.5551  -1.3824
 N1P  H7  H  HCH2   0   0.290   0.3784  -1.5138   0.0922

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
 N1P  C1  C2  single  1.523  0.020  1.523
 N1P  C2  C3  single  1.513  0.020  1.513
 N1P  C3  N1  single  1.493  0.020  1.493
 N1P  N1  O2  single  1.206  0.020  1.206
 N1P  N1  O1  double  1.208  0.020  1.208
 N1P  C1  H1  single  0.970  0.020  1.090
 N1P  C1  H2  single  0.970  0.020  1.090
 N1P  C1  H3  single  0.970  0.020  1.090
 N1P  C2  H4  single  0.970  0.020  1.090
 N1P  C2  H5  single  0.970  0.020  1.090
 N1P  C3  H6  single  0.970  0.020  1.090
 N1P  C3  H7  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
 N1P  H3  C1  H2  107.76  3.000
 N1P  H3  C1  H1  107.77  3.000
 N1P  H2  C1  H1  107.59  3.000
 N1P  H3  C1  C2  111.43  3.000
 N1P  H2  C1  C2  111.57  3.000
 N1P  H1  C1  C2  110.55  3.000
 N1P  H5  C2  H4  107.36  3.000
 N1P  H5  C2  C3  110.30  3.000
 N1P  H4  C2  C3  109.88  3.000
 N1P  H5  C2  C1  109.84  3.000
 N1P  H4  C2  C1  109.81  3.000
 N1P  C3  C2  C1  109.62  3.000
 N1P  H7  C3  H6  107.46  3.000
 N1P  H7  C3  N1  105.66  3.000
 N1P  H6  C3  N1  104.73  3.000
 N1P  H7  C3  C2  112.25  3.000
 N1P  H6  C3  C2  111.69  3.000
 N1P  N1  C3  C2  114.47  3.000
 N1P  O2  N1  O1  124.15  3.000
 N1P  O1  N1  C3  116.86  3.000
 N1P  O2  N1  C3  118.98  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
 N1P  Var_01  N1  C3  C2  C1  179.03  30.0  3
 N1P  Var_02  O2  N1  C3  C2   12.87  30.0  3
 N1P  Var_03  H1  C1  C2  C3  179.66  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
 N1P  plan-1  C3  0.020
 N1P  plan-1  N1  0.020
 N1P  plan-1  O1  0.020
 N1P  plan-1  O2  0.020

