# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 22:00:11 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: 1-isocyanobutane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[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
 NBN  NBN  '1-isocyanobutane         '  ligand  15  6  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NBN
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
 NBN  C    C  C     -1  -0.147  16.7559  27.2129  4.4547
 NBN  N    N  N      1  -0.170  17.8251  27.1909  4.9101
 NBN  C1   C  CH2    0  -0.322  19.1239  27.1987  5.4866
 NBN  C2   C  CH2    0  -0.434  19.2882  28.3150  6.5104
 NBN  C3   C  CH2    0  -0.423  19.1425  29.7135  5.9256
 NBN  C4   C  CH3    0  -0.659  19.3853  30.7977  6.9661
 NBN  H11  H  HCH2   0   0.288  19.2910  26.2247  5.9471
 NBN  H12  H  HCH2   0   0.276  19.8480  27.3090  4.6777
 NBN  H21  H  HCH2   0   0.237  18.5735  28.1671  7.3241
 NBN  H22  H  HCH2   0   0.242  20.2843  28.1976  6.9446
 NBN  H31  H  HCH2   0   0.220  19.8465  29.8335  5.0971
 NBN  H32  H  HCH2   0   0.223  18.1430  29.8355  5.5001
 NBN  H41  H  HCH3   0   0.230  19.2744  31.7928  6.5349
 NBN  H42  H  HCH3   0   0.219  18.6792  30.7158  7.7943
 NBN  H43  H  HCH3   0   0.219  20.3916  30.7275  7.3829

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
 NBN  C   N    triple  1.162  0.020  1.162
 NBN  N   C1   single  1.421  0.020  1.421
 NBN  C1  C2   single  1.524  0.020  1.524
 NBN  C1  H11  single  0.970  0.020  1.090
 NBN  C1  H12  single  0.970  0.020  1.090
 NBN  C2  C3   single  1.523  0.020  1.523
 NBN  C2  H21  single  0.970  0.020  1.090
 NBN  C2  H22  single  0.970  0.020  1.090
 NBN  C3  C4   single  1.522  0.020  1.522
 NBN  C3  H31  single  0.970  0.020  1.090
 NBN  C3  H32  single  0.970  0.020  1.090
 NBN  C4  H41  single  0.970  0.020  1.090
 NBN  C4  H42  single  0.970  0.020  1.090
 NBN  C4  H43  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
 NBN  C1   N   C    180.00  3.000
 NBN  H12  C1  H11  107.57  3.000
 NBN  H12  C1  C2   110.64  3.000
 NBN  H11  C1  C2   110.74  3.000
 NBN  H12  C1  N    107.84  3.000
 NBN  H11  C1  N    107.85  3.000
 NBN  C2   C1  N    112.04  3.000
 NBN  H22  C2  H21  106.59  3.000
 NBN  H22  C2  C3   109.78  3.000
 NBN  H21  C2  C3   110.34  3.000
 NBN  H22  C2  C1   106.65  3.000
 NBN  H21  C2  C1   109.30  3.000
 NBN  C3   C2  C1   113.86  3.000
 NBN  H32  C3  H31  106.35  3.000
 NBN  H32  C3  C4   109.42  3.000
 NBN  H31  C3  C4   109.69  3.000
 NBN  H32  C3  C2   109.85  3.000
 NBN  H31  C3  C2   109.27  3.000
 NBN  C4   C3  C2   112.11  3.000
 NBN  H43  C4  H42  107.57  3.000
 NBN  H43  C4  H41  107.67  3.000
 NBN  H42  C4  H41  107.62  3.000
 NBN  H43  C4  C3   111.24  3.000
 NBN  H42  C4  C3   111.22  3.000
 NBN  H41  C4  C3   111.32  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
 NBN  Var_01  C2   C1  N   C      6.29  30.0  3
 NBN  Var_02  C3   C2  C1  N    -62.61  30.0  3
 NBN  Var_03  C4   C3  C2  C1  -177.02  30.0  3
 NBN  Var_04  H41  C4  C3  C2  -179.80  30.0  3

