# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:22:11 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: N,2-dimethyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(C)(C)C(O)=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
 3WS  3WS  'N,2-dimethyl-L-alanine   '  L-peptide  18  8  .  2016-04-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3WS
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
 3WS  CB   C  CH3    0  -0.631  7.6727  87.4459  108.8527
 3WS  C    C  C      0   0.423  6.8405  88.8984  106.9377
 3WS  C37  C  CH3    0  -0.668  6.0494  89.3025  109.2540
 3WS  CA   C  CT     0  -0.025  6.4697  88.1885  108.2769
 3WS  N    N  NH1    0  -0.602  5.4056  87.2274  107.9974
 3WS  O    O  O      0  -0.602  5.9383  88.9808  106.0783
 3WS  C38  C  CH3    0  -0.521  4.6528  86.7306  109.1267
 3WS  HB1  H  HCH3   0   0.204  7.4109  86.9350  109.7824
 3WS  HB2  H  HCH3   0   0.210  8.0423  86.6924  108.1549
 3WS  HB3  H  HCH3   0   0.211  8.4904  88.1287  109.0766
 3WS  H7   H  HCH3   0   0.217  5.8338  88.9100  110.2501
 3WS  H8   H  HCH3   0   0.220  6.8436  90.0428  109.3623
 3WS  H9   H  HCH3   0   0.216  5.1552  89.8213  108.9003
 3WS  H    H  HNH1   0   0.328  4.7841  87.6546  107.3237
 3WS  H55  H  HCH3   0   0.222  3.9164  86.0063  108.7741
 3WS  H56  H  HCH3   0   0.210  5.3050  86.2024  109.8252
 3WS  H57  H  HCH3   0   0.187  4.1081  87.4885  109.7058
 3WS  OXT  O  OC    -1  -0.600  7.9892  89.3717  106.8510

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
 3WS  O    C    deloc   1.231  0.020  1.231
 3WS  C    CA   single  1.525  0.021  1.525
 3WS  N    CA   single  1.458  0.019  1.458
 3WS  N    C38  single  1.445  0.020  1.445
 3WS  CA   CB   single  1.521  0.033  1.521
 3WS  CA   C37  single  1.540  0.020  1.540
 3WS  CB   HB1  single  0.970  0.020  1.090
 3WS  CB   HB2  single  0.970  0.020  1.090
 3WS  CB   HB3  single  0.970  0.020  1.090
 3WS  C37  H7   single  0.970  0.020  1.090
 3WS  C37  H8   single  0.970  0.020  1.090
 3WS  C37  H9   single  0.970  0.020  1.090
 3WS  N    H    single  0.860  0.020  0.860
 3WS  C38  H55  single  0.970  0.020  1.090
 3WS  C38  H56  single  0.970  0.020  1.090
 3WS  C38  H57  single  0.970  0.020  1.090
 3WS  C    OXT  deloc   1.245  0.020  1.245

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
 3WS  HB3  CB   HB2  108.07  3.000
 3WS  HB3  CB   HB1  107.36  3.000
 3WS  HB2  CB   HB1  107.59  3.000
 3WS  HB3  CB   CA   111.37  3.000
 3WS  HB2  CB   CA   111.19  3.000
 3WS  HB1  CB   CA   111.07  3.000
 3WS  OXT  C    O    126.40  3.000
 3WS  OXT  C    CA   116.86  3.000
 3WS  O    C    CA   120.80  1.700
 3WS  H9   C37  H8   107.80  3.000
 3WS  H9   C37  H7   107.71  3.000
 3WS  H8   C37  H7   107.27  3.000
 3WS  H9   C37  CA   111.18  3.000
 3WS  H8   C37  CA   110.80  3.000
 3WS  H7   C37  CA   111.88  3.000
 3WS  N    CA   C37  113.48  3.000
 3WS  C37  CA   C    106.27  3.000
 3WS  N    CA   C    111.00  2.800
 3WS  C37  CA   CB   109.12  3.000
 3WS  N    CA   CB   110.40  1.500
 3WS  C    CA   CB   110.50  1.500
 3WS  H    N    C38  110.22  3.000
 3WS  H    N    CA   114.00  3.000
 3WS  C38  N    CA   117.14  3.000
 3WS  H57  C38  H56  107.02  3.000
 3WS  H57  C38  H55  107.07  3.000
 3WS  H56  C38  H55  106.78  3.000
 3WS  H57  C38  N    115.66  3.000
 3WS  H56  C38  N    110.80  3.000
 3WS  H55  C38  N    109.10  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
 3WS  Var_01  O    C    CA  CB   147.08  30.0  2
 3WS  Var_02  C38  N    CA  CB    76.23  30.0  3
 3WS  Var_03  H7   C37  CA  CB   -56.39  30.0  3
 3WS  Var_04  HB1  CB   CA  C   -179.10  30.0  3
 3WS  Var_05  H55  C38  N   CA  -178.45  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
 3WS  plan-1  C    0.020
 3WS  plan-1  CA   0.020
 3WS  plan-1  O    0.020
 3WS  plan-1  OXT  0.020

