# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:53:52 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: 2,2-dimethylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C(N)=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
 TAY  TAY  '2,2-dimethylpropanamide  '  ligand  18  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TAY
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
 TAY  CAA   C  CH3   0  -0.629   1.2562   1.3579  -0.0259
 TAY  CAB   C  CH3   0  -0.639   1.0163  -0.7959  -1.2590
 TAY  CAC   C  CH3   0  -0.639   1.0135  -0.7695   1.2528
 TAY  NAD   N  NH2   0  -0.804  -1.6463  -0.9864  -0.0055
 TAY  OAE   O  O     0  -0.487  -1.4808   1.2510  -0.0195
 TAY  CAF   C  C     0   0.558  -0.9375   0.1553  -0.0136
 TAY  CAG   C  CT    0  -0.239   0.5852  -0.0125  -0.0118
 TAY  HAA   H  HCH3  0   0.228   0.9909   1.9329  -0.9132
 TAY  HAAA  H  HCH3  0   0.229   0.9934   1.9505   0.8504
 TAY  HAAB  H  HCH3  0   0.224   2.3396   1.2280  -0.0262
 TAY  HAB   H  HCH3  0   0.236   2.1054  -0.8410  -1.3073
 TAY  HABA  H  HCH3  0   0.227   0.6515  -1.8239  -1.2576
 TAY  HABB  H  HCH3  0   0.237   0.6635  -0.3167  -2.1736
 TAY  HAC   H  HCH3  0   0.237   0.6581  -0.2713   2.1563
 TAY  HACA  H  HCH3  0   0.227   0.6478  -1.7970   1.2715
 TAY  HACB  H  HCH3  0   0.236   2.1024  -0.8136   1.3046
 TAY  HNAD  H  HNH2  0   0.398  -2.6526  -0.9590  -0.0120
 TAY  HNAA  H  HNH2  0   0.400  -1.2142  -1.8933  -0.0086

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
 TAY  CAA  CAG   single  1.526  0.020  1.526
 TAY  CAB  CAG   single  1.535  0.020  1.535
 TAY  CAC  CAG   single  1.535  0.020  1.535
 TAY  NAD  CAF   single  1.344  0.020  1.344
 TAY  OAE  CAF   double  1.223  0.020  1.223
 TAY  CAF  CAG   single  1.532  0.020  1.532
 TAY  CAA  HAA   single  0.970  0.020  1.090
 TAY  CAA  HAAA  single  0.970  0.020  1.090
 TAY  CAA  HAAB  single  0.970  0.020  1.090
 TAY  CAB  HAB   single  0.970  0.020  1.090
 TAY  CAB  HABA  single  0.970  0.020  1.090
 TAY  CAB  HABB  single  0.970  0.020  1.090
 TAY  CAC  HAC   single  0.970  0.020  1.090
 TAY  CAC  HACA  single  0.970  0.020  1.090
 TAY  CAC  HACB  single  0.970  0.020  1.090
 TAY  NAD  HNAD  single  0.860  0.020  1.020
 TAY  NAD  HNAA  single  0.860  0.020  1.020

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
 TAY  HAAB  CAA  HAAA  107.72  3.000
 TAY  HAAB  CAA  HAA   107.71  3.000
 TAY  HAAA  CAA  HAA   108.00  3.000
 TAY  HAAB  CAA  CAG   109.25  3.000
 TAY  HAAA  CAA  CAG   112.01  3.000
 TAY  HAA   CAA  CAG   111.98  3.000
 TAY  HABB  CAB  HABA  107.87  3.000
 TAY  HABB  CAB  HAB   107.68  3.000
 TAY  HABA  CAB  HAB   107.15  3.000
 TAY  HABB  CAB  CAG   111.48  3.000
 TAY  HABA  CAB  CAG   112.71  3.000
 TAY  HAB   CAB  CAG   109.72  3.000
 TAY  HACB  CAC  HACA  107.20  3.000
 TAY  HACB  CAC  HAC   107.71  3.000
 TAY  HACA  CAC  HAC   107.86  3.000
 TAY  HACB  CAC  CAG   109.73  3.000
 TAY  HACA  CAC  CAG   112.65  3.000
 TAY  HAC   CAC  CAG   111.48  3.000
 TAY  HNAA  NAD  HNAD  117.03  3.000
 TAY  HNAA  NAD  CAF   122.69  3.000
 TAY  HNAD  NAD  CAF   120.27  3.000
 TAY  CAG   CAF  OAE   122.67  3.000
 TAY  CAG   CAF  NAD   115.54  3.000
 TAY  OAE   CAF  NAD   121.79  3.000
 TAY  CAF   CAG  CAC   109.41  3.000
 TAY  CAF   CAG  CAB   109.52  3.000
 TAY  CAC   CAG  CAB   109.85  3.000
 TAY  CAF   CAG  CAA   109.79  3.000
 TAY  CAC   CAG  CAA   109.14  3.000
 TAY  CAB   CAG  CAA   109.11  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
 TAY  CONST_01  HNAD  NAD  CAF  OAE    0.00   0.0  0
 TAY  CONST_02  HNAA  NAD  CAF  OAE  180.00   0.0  0
 TAY  Var_01    NAD   CAF  CAG  CAA  179.82  30.0  3
 TAY  Var_02    HAB   CAB  CAG  CAA   54.80  30.0  3
 TAY  Var_03    HAC   CAC  CAG  CAA   64.44  30.0  3
 TAY  Var_04    HAA   CAA  CAG  CAB   59.37  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
 TAY  plan-1  NAD   0.020
 TAY  plan-1  OAE   0.020
 TAY  plan-1  CAF   0.020
 TAY  plan-1  CAG   0.020
 TAY  plan-1  HNAD  0.020
 TAY  plan-1  HNAA  0.020

