# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:56:53 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 1-isocyanopropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[N+]#[C-]
#
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
 NPN  NPN  '1-isocyanopropane        '  ligand  12  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_NPN
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
 NPN  C    C  C     -1  -0.156  -2.4638   0.3183  -0.0081
 NPN  N    N  N      1  -0.177  -1.3828  -0.1085  -0.0058
 NPN  C1   C  CH2    0  -0.284  -0.0490  -0.5957  -0.0074
 NPN  C2   C  CH2    0  -0.444   0.9705   0.5360   0.0183
 NPN  C3   C  CH3    0  -0.668   2.3890  -0.0130   0.0137
 NPN  H11  H  HCH2   0   0.275   0.0805  -1.2138  -0.8970
 NPN  H12  H  HCH2   0   0.275   0.0718  -1.2447   0.8611
 NPN  H21  H  HCH2   0   0.241   0.8068   1.1477   0.9078
 NPN  H22  H  HCH2   0   0.241   0.8139   1.1822  -0.8476
 NPN  H31  H  HCH3   0   0.242   3.1156   0.7983   0.0366
 NPN  H32  H  HCH3   0   0.227   2.5727  -0.6482   0.8814
 NPN  H33  H  HCH3   0   0.227   2.5828  -0.6070  -0.8807

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
 NPN  C   N    triple  1.162  0.020  1.162
 NPN  N   C1   single  1.420  0.020  1.420
 NPN  C1  C2   single  1.523  0.020  1.523
 NPN  C1  H11  single  0.970  0.020  1.090
 NPN  C1  H12  single  0.970  0.020  1.090
 NPN  C2  C3   single  1.521  0.020  1.521
 NPN  C2  H21  single  0.970  0.020  1.090
 NPN  C2  H22  single  0.970  0.020  1.090
 NPN  C3  H31  single  0.970  0.020  1.090
 NPN  C3  H32  single  0.970  0.020  1.090
 NPN  C3  H33  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
 NPN  C1   N   C    180.00  3.000
 NPN  H12  C1  H11  107.39  3.000
 NPN  H12  C1  C2   110.75  3.000
 NPN  H11  C1  C2   110.81  3.000
 NPN  H12  C1  N    107.89  3.000
 NPN  H11  C1  N    107.87  3.000
 NPN  C2   C1  N    111.94  3.000
 NPN  H22  C2  H21  107.04  3.000
 NPN  H22  C2  C3   110.18  3.000
 NPN  H21  C2  C3   110.15  3.000
 NPN  H22  C2  C1   109.29  3.000
 NPN  H21  C2  C1   109.25  3.000
 NPN  C3   C2  C1   110.85  3.000
 NPN  H33  C3  H32  107.77  3.000
 NPN  H33  C3  H31  107.72  3.000
 NPN  H32  C3  H31  107.73  3.000
 NPN  H33  C3  C2   111.38  3.000
 NPN  H32  C3  C2   111.39  3.000
 NPN  H31  C3  C2   110.68  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
 NPN  Var_01  C2   C1  N   C      8.06  30.0  3
 NPN  Var_02  C3   C2  C1  N   -179.91  30.0  3
 NPN  Var_03  H31  C3  C2  C1  -179.75  30.0  3

