# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:17:47 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: N,2,2-trimethylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)C(C)(C)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
 BAE  BAE  N,2,2-trimethylpropanamide  ligand  21  8  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BAE
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
 BAE  CAB  C  CH3   0  -0.629   1.9528   1.1216  -0.0027
 BAE  CAH  C  CT    0  -0.248   1.0175  -0.0832  -0.0008
 BAE  CAC  C  CH3   0  -0.636   1.2790  -0.9270  -1.2557
 BAE  CAD  C  CH3   0  -0.637   1.2811  -0.9236   1.2559
 BAE  CAG  C  C     0   0.591  -0.4406   0.3908  -0.0014
 BAE  OAE  O  O     0  -0.496  -0.7553   1.5737  -0.0114
 BAE  N    N  NH1   0  -0.627  -1.3684  -0.5801   0.0077
 BAE  CAA  C  CH3   0  -0.510  -2.7846  -0.3023   0.0119
 BAE  H1   H  HCH3  0   0.229   1.8139   1.7468  -0.8849
 BAE  H2   H  HCH3  0   0.229   1.8130   1.7493   0.8776
 BAE  H3   H  HCH3  0   0.225   2.9875   0.7748  -0.0016
 BAE  H4   H  HCH3  0   0.236   2.3256  -1.2339  -1.2856
 BAE  H5   H  HCH3  0   0.226   0.6735  -1.8342  -1.2834
 BAE  H6   H  HCH3  0   0.236   1.0728  -0.3610  -2.1658
 BAE  H7   H  HCH3  0   0.236   1.0711  -0.3577   2.1651
 BAE  H8   H  HCH3  0   0.226   0.6808  -1.8343   1.2838
 BAE  H9   H  HCH3  0   0.236   2.3291  -1.2256   1.2871
 BAE  H10  H  HNH1  0   0.397  -1.0792  -1.5430   0.0243
 BAE  H11  H  HCH3  0   0.234  -3.0904   0.2397   0.9079
 BAE  H12  H  HCH3  0   0.235  -3.0841   0.2819  -0.8588
 BAE  H13  H  HCH3  0   0.247  -3.3197  -1.2474  -0.0127

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
 BAE  CAA  N    single  1.443  0.020  1.443
 BAE  N    CAG  single  1.343  0.020  1.343
 BAE  CAG  OAE  double  1.224  0.020  1.224
 BAE  CAG  CAH  single  1.533  0.020  1.533
 BAE  CAB  CAH  single  1.525  0.020  1.525
 BAE  CAD  CAH  single  1.535  0.020  1.535
 BAE  CAH  CAC  single  1.535  0.020  1.535
 BAE  CAB  H1   single  0.970  0.020  1.090
 BAE  CAB  H2   single  0.970  0.020  1.090
 BAE  CAB  H3   single  0.970  0.020  1.090
 BAE  CAC  H4   single  0.970  0.020  1.090
 BAE  CAC  H5   single  0.970  0.020  1.090
 BAE  CAC  H6   single  0.970  0.020  1.090
 BAE  CAD  H7   single  0.970  0.020  1.090
 BAE  CAD  H8   single  0.970  0.020  1.090
 BAE  CAD  H9   single  0.970  0.020  1.090
 BAE  N    H10  single  0.860  0.020  1.020
 BAE  CAA  H11  single  0.970  0.020  1.090
 BAE  CAA  H12  single  0.970  0.020  1.090
 BAE  CAA  H13  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
 BAE  H3   CAB  H2   107.69  3.000
 BAE  H3   CAB  H1   107.69  3.000
 BAE  H2   CAB  H1   107.87  3.000
 BAE  H3   CAB  CAH  109.30  3.000
 BAE  H2   CAB  CAH  112.04  3.000
 BAE  H1   CAB  CAH  112.08  3.000
 BAE  CAG  CAH  CAD  109.45  3.000
 BAE  CAD  CAH  CAC  109.83  3.000
 BAE  CAG  CAH  CAC  109.37  3.000
 BAE  CAC  CAH  CAB  109.20  3.000
 BAE  CAD  CAH  CAB  109.16  3.000
 BAE  CAG  CAH  CAB  109.82  3.000
 BAE  H6   CAC  H5   107.77  3.000
 BAE  H6   CAC  H4   107.72  3.000
 BAE  H5   CAC  H4   107.32  3.000
 BAE  H6   CAC  CAH  111.38  3.000
 BAE  H5   CAC  CAH  112.54  3.000
 BAE  H4   CAC  CAH  109.91  3.000
 BAE  H9   CAD  H8   107.26  3.000
 BAE  H9   CAD  H7   107.73  3.000
 BAE  H8   CAD  H7   107.80  3.000
 BAE  H9   CAD  CAH  109.88  3.000
 BAE  H8   CAD  CAH  112.55  3.000
 BAE  H7   CAD  CAH  111.42  3.000
 BAE  N    CAG  OAE  121.41  3.000
 BAE  OAE  CAG  CAH  122.90  3.000
 BAE  N    CAG  CAH  115.69  3.000
 BAE  H10  N    CAA  117.80  3.000
 BAE  H10  N    CAG  119.58  3.000
 BAE  CAA  N    CAG  122.61  3.000
 BAE  H13  CAA  H12  108.23  3.000
 BAE  H13  CAA  H11  108.22  3.000
 BAE  H12  CAA  H11  108.22  3.000
 BAE  H13  CAA  N    108.41  3.000
 BAE  H12  CAA  N    111.74  3.000
 BAE  H11  CAA  N    111.90  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
 BAE  CONST_01  CAA  N    CAG  CAH   180.00   0.0  0
 BAE  CONST_02  CAA  N    CAG  OAE     0.00   0.0  0
 BAE  CONST_03  H10  N    CAG  CAH     0.00   0.0  0
 BAE  Var_01    N    CAG  CAH  CAB  -179.64  30.0  3
 BAE  Var_02    H7   CAD  CAH  CAB    62.18  30.0  3
 BAE  Var_03    H4   CAC  CAH  CAB    57.43  30.0  3
 BAE  Var_04    H1   CAB  CAH  CAC    59.19  30.0  3
 BAE  Var_05    H11  CAA  N    CAG   -62.50  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
 BAE  plan-1  CAH  0.020
 BAE  plan-1  CAG  0.020
 BAE  plan-1  OAE  0.020
 BAE  plan-1  N    0.020
 BAE  plan-1  CAA  0.020
 BAE  plan-1  H10  0.020

