# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:40:48 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 2-nitropropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[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
 NIS  NIS  '2-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_NIS
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
 NIS  C1   C  CH3    0  -0.658   1.3867   1.2584   0.0810
 NIS  C2   C  CH1    0  -0.159   0.6954   0.0147  -0.4476
 NIS  C4   C  CH3    0  -0.657   1.3497  -1.2753   0.0153
 NIS  N3   N  N      1   0.455  -0.7410   0.0191  -0.0007
 NIS  O6   O  O      0  -0.395  -0.9571   0.0282   1.1875
 NIS  O5   O  O     -1  -0.387  -1.6022   0.0084  -0.8463
 NIS  H11  H  HCH3   0   0.245   1.4599   1.2493   1.1673
 NIS  H12  H  HCH3   0   0.256   2.3965   1.2853  -0.3257
 NIS  H13  H  HCH3   0   0.256   0.8785   2.1692  -0.2347
 NIS  H2   H  HCH1   0   0.287   0.6493   0.0428  -1.5346
 NIS  H41  H  HCH3   0   0.246   1.4044  -1.3323   1.1015
 NIS  H42  H  HCH3   0   0.256   0.8249  -2.1527  -0.3616
 NIS  H43  H  HCH3   0   0.256   2.3653  -1.3027  -0.3765

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
 NIS  C1  C2   single  1.518  0.020  1.518
 NIS  C1  H11  single  0.970  0.020  1.090
 NIS  C1  H12  single  0.970  0.020  1.090
 NIS  C1  H13  single  0.970  0.020  1.090
 NIS  C2  C4   single  1.519  0.020  1.519
 NIS  C2  N3   single  1.504  0.020  1.504
 NIS  C2  H2   single  0.970  0.020  1.090
 NIS  C4  H41  single  0.970  0.020  1.090
 NIS  C4  H42  single  0.970  0.020  1.090
 NIS  C4  H43  single  0.970  0.020  1.090
 NIS  N3  O6   double  1.208  0.020  1.208
 NIS  N3  O5   single  1.207  0.020  1.207

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
 NIS  H13  C1  H12  107.67  3.000
 NIS  H13  C1  H11  109.11  3.000
 NIS  H12  C1  H11  108.09  3.000
 NIS  H13  C1  C2   111.81  3.000
 NIS  H12  C1  C2   108.21  3.000
 NIS  H11  C1  C2   111.79  3.000
 NIS  H2   C2  N3   104.84  3.000
 NIS  H2   C2  C4   110.16  3.000
 NIS  N3   C2  C4   108.86  3.000
 NIS  H2   C2  C1   110.24  3.000
 NIS  N3   C2  C1   109.21  3.000
 NIS  C4   C2  C1   113.18  3.000
 NIS  H43  C4  H42  107.73  3.000
 NIS  H43  C4  H41  108.11  3.000
 NIS  H42  C4  H41  109.08  3.000
 NIS  H43  C4  C2   108.28  3.000
 NIS  H42  C4  C2   111.78  3.000
 NIS  H41  C4  C2   111.72  3.000
 NIS  O5   N3  O6   124.17  3.000
 NIS  O5   N3  C2   118.24  3.000
 NIS  O6   N3  C2   117.59  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
 NIS  Var_01  O6   N3  C2  C1  -59.90  30.0  3
 NIS  Var_02  H41  C4  C2  C1   56.38  30.0  3
 NIS  Var_03  H11  C1  C2  C4  -55.28  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
 NIS  plan-1  C2  0.020
 NIS  plan-1  N3  0.020
 NIS  plan-1  O6  0.020
 NIS  plan-1  O5  0.020

