# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:19:55 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 2,2-dimethylpropanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C#N
#
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
 TAN  TAN  2,2-dimethylpropanenitrile  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 PERFECT
;

data_comp_TAN
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
 TAN  C    C  CSP   0   0.154   1.0863  -0.0158  -0.0007
 TAN  N    N  NS    0  -0.278   2.2374  -0.0342  -0.0045
 TAN  C1   C  CH3   0  -0.627  -0.8541   0.0132   1.4649
 TAN  C2   C  CT    0  -0.219  -0.3809   0.0079   0.0066
 TAN  C3   C  CH3   0  -0.628  -0.8481   1.2767  -0.7146
 TAN  C4   C  CH3   0  -0.628  -0.8887  -1.2430  -0.7186
 TAN  H1   H  HCH3  0   0.247  -0.4897   0.8911   1.9982
 TAN  H1A  H  HCH3  0   0.248  -1.9441   0.0314   1.4869
 TAN  H1B  H  HCH3  0   0.247  -0.5189  -0.8779   1.9954
 TAN  H3   H  HCH3  0   0.247  -0.5247   1.2849  -1.7553
 TAN  H3A  H  HCH3  0   0.248  -1.9377   1.3158  -0.6976
 TAN  H3B  H  HCH3  0   0.247  -0.4685   2.1743  -0.2273
 TAN  H4   H  HCH3  0   0.247  -0.5326  -2.1538  -0.2380
 TAN  H4A  H  HCH3  0   0.247  -1.9788  -1.2504  -0.6961
 TAN  H4B  H  HCH3  0   0.247  -0.5714  -1.2551  -1.7612

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
 TAN  C   N    triple  1.151  0.020  1.151
 TAN  C   C2   single  1.467  0.020  1.467
 TAN  C1  C2   single  1.533  0.020  1.533
 TAN  C2  C3   single  1.532  0.020  1.532
 TAN  C2  C4   single  1.533  0.020  1.533
 TAN  C1  H1   single  0.970  0.020  1.090
 TAN  C1  H1A  single  0.970  0.020  1.090
 TAN  C1  H1B  single  0.970  0.020  1.090
 TAN  C3  H3   single  0.970  0.020  1.090
 TAN  C3  H3A  single  0.970  0.020  1.090
 TAN  C3  H3B  single  0.970  0.020  1.090
 TAN  C4  H4   single  0.970  0.020  1.090
 TAN  C4  H4A  single  0.970  0.020  1.090
 TAN  C4  H4B  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
 TAN  C2   C   N    180.00  3.000
 TAN  H1B  C1  H1A  108.13  3.000
 TAN  H1B  C1  H1   108.52  3.000
 TAN  H1A  C1  H1   108.11  3.000
 TAN  H1B  C1  C2   111.42  3.000
 TAN  H1A  C1  C2   109.14  3.000
 TAN  H1   C1  C2   111.41  3.000
 TAN  C4   C2  C3   110.61  3.000
 TAN  C4   C2  C1   110.53  3.000
 TAN  C3   C2  C1   110.53  3.000
 TAN  C4   C2  C    108.40  3.000
 TAN  C3   C2  C    108.42  3.000
 TAN  C1   C2  C    108.26  3.000
 TAN  H3B  C3  H3A  108.15  3.000
 TAN  H3B  C3  H3   108.51  3.000
 TAN  H3A  C3  H3   108.13  3.000
 TAN  H3B  C3  C2   111.43  3.000
 TAN  H3A  C3  C2   109.09  3.000
 TAN  H3   C3  C2   111.42  3.000
 TAN  H4B  C4  H4A  108.11  3.000
 TAN  H4B  C4  H4   108.52  3.000
 TAN  H4A  C4  H4   108.18  3.000
 TAN  H4B  C4  C2   111.42  3.000
 TAN  H4A  C4  C2   109.08  3.000
 TAN  H4   C4  C2   111.42  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
 TAN  Var_01  C1  C2  C   N  -8.69  30.0  3
 TAN  Var_02  H1  C1  C2  C  60.66  30.0  3
 TAN  Var_03  H3  C3  C2  C  61.85  30.0  3
 TAN  Var_04  H4  C4  C2  C  59.12  30.0  3

