# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:37:35 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: tert-butyl isocyanide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[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
 TB0  TB0  'tert-butyl isocyanide    '  ligand  15  6  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TB0
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
 TB0  C    C  C     -1  -0.163  -2.2533  -0.0223   0.0215
 TB0  N    N  N      1  -0.159  -1.0907  -0.0089   0.0165
 TB0  C2   C  CT     0   0.005   0.3459   0.0084   0.0094
 TB0  C4   C  CH3    0  -0.624   0.8259   0.0115   1.4598
 TB0  C3   C  CH3    0  -0.624   0.8324  -1.2418  -0.7206
 TB0  C1   C  CH3    0  -0.625   0.8007   1.2735  -0.7155
 TB0  H4   H  HCH3   0   0.244   0.4827  -0.8773   1.9893
 TB0  H4A  H  HCH3   0   0.240   1.9154   0.0214   1.4815
 TB0  H4B  H  HCH3   0   0.244   0.4670   0.8934   1.9904
 TB0  H3   H  HCH3   0   0.244   0.4950  -1.2486  -1.7570
 TB0  H3A  H  HCH3   0   0.241   1.9218  -1.2615  -0.7180
 TB0  H3B  H  HCH3   0   0.245   0.4738  -2.1470  -0.2311
 TB0  H1   H  HCH3   0   0.245   0.4212   2.1676  -0.2211
 TB0  H1A  H  HCH3   0   0.241   1.8896   1.3196  -0.7159
 TB0  H1B  H  HCH3   0   0.244   0.4600   1.2770  -1.7509

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
 TB0  C   N    triple  1.163  0.020  1.163
 TB0  N   C2   single  1.437  0.020  1.437
 TB0  C2  C4   single  1.528  0.020  1.528
 TB0  C2  C3   single  1.527  0.020  1.527
 TB0  C2  C1   single  1.527  0.020  1.527
 TB0  C4  H4   single  0.970  0.020  1.090
 TB0  C4  H4A  single  0.970  0.020  1.090
 TB0  C4  H4B  single  0.970  0.020  1.090
 TB0  C3  H3   single  0.970  0.020  1.090
 TB0  C3  H3A  single  0.970  0.020  1.090
 TB0  C3  H3B  single  0.970  0.020  1.090
 TB0  C1  H1   single  0.970  0.020  1.090
 TB0  C1  H1A  single  0.970  0.020  1.090
 TB0  C1  H1B  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
 TB0  C2   N   C    180.00  3.000
 TB0  C1   C2  C3   110.88  3.000
 TB0  C1   C2  C4   110.81  3.000
 TB0  C3   C2  C4   110.81  3.000
 TB0  C1   C2  N    108.06  3.000
 TB0  C3   C2  N    108.12  3.000
 TB0  C4   C2  N    108.03  3.000
 TB0  H4B  C4  H4A  108.19  3.000
 TB0  H4B  C4  H4   108.63  3.000
 TB0  H4A  C4  H4   108.21  3.000
 TB0  H4B  C4  C2   111.12  3.000
 TB0  H4A  C4  C2   109.46  3.000
 TB0  H4   C4  C2   111.13  3.000
 TB0  H3B  C3  H3A  108.23  3.000
 TB0  H3B  C3  H3   108.67  3.000
 TB0  H3A  C3  H3   108.16  3.000
 TB0  H3B  C3  C2   111.13  3.000
 TB0  H3A  C3  C2   109.40  3.000
 TB0  H3   C3  C2   111.16  3.000
 TB0  H1B  C1  H1A  108.16  3.000
 TB0  H1B  C1  H1   108.63  3.000
 TB0  H1A  C1  H1   108.26  3.000
 TB0  H1B  C1  C2   111.12  3.000
 TB0  H1A  C1  C2   109.43  3.000
 TB0  H1   C1  C2   111.14  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
 TB0  Var_01  C4  C2  N   C  145.30  30.0  3
 TB0  Var_02  H4  C4  C2  N   60.36  30.0  3
 TB0  Var_03  H3  C3  C2  N   61.92  30.0  3
 TB0  Var_04  H1  C1  C2  N   59.33  30.0  3

