# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:05:17 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: N,N-dimethylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC(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
 DMG  DMG  'N,N-dimethylglycine      '  ligand  15  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DMG
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
 DMG  OXT  O  OC    -1  -0.628  -0.7201  -0.3940  -2.2867
 DMG  O    O  O      0  -0.602   0.8146   0.9460  -1.3839
 DMG  C    C  C      0   0.387  -0.1545   0.1686  -1.3256
 DMG  CA   C  CH2    0  -0.405  -0.7887  -0.1111   0.0523
 DMG  N    N  NT     0  -0.391   0.0306   0.2081   1.1999
 DMG  C4   C  CH3    0  -0.513  -0.7476   0.1922   2.4181
 DMG  C5   C  CH3    0  -0.522   1.1637  -0.6821   1.3113
 DMG  HA1  H  HCH2   0   0.178  -1.1392  -1.1585   0.0762
 DMG  HA2  H  HCH2   0   0.231  -1.6963   0.5027   0.1040
 DMG  H41  H  HCH3   0   0.225  -0.1257   0.4871   3.2660
 DMG  H42  H  HCH3   0   0.226  -1.5731   0.9031   2.3486
 DMG  H43  H  HCH3   0   0.181  -1.1783  -0.7953   2.6541
 DMG  H51  H  HCH3   0   0.234   1.7837  -0.6220   0.4188
 DMG  H52  H  HCH3   0   0.222   1.7826  -0.3973   2.1645
 DMG  H53  H  HCH3   0   0.178   0.8701  -1.7361   1.4537

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
 DMG  OXT  C    deloc   1.249  0.020  1.249
 DMG  O    C    deloc   1.244  0.020  1.244
 DMG  C    CA   single  1.542  0.020  1.542
 DMG  CA   N    single  1.446  0.020  1.446
 DMG  CA   HA1  single  0.970  0.020  1.090
 DMG  CA   HA2  single  0.970  0.020  1.090
 DMG  N    C4   single  1.446  0.020  1.446
 DMG  N    C5   single  1.445  0.020  1.445
 DMG  C4   H41  single  0.970  0.020  1.090
 DMG  C4   H42  single  0.970  0.020  1.090
 DMG  C4   H43  single  0.970  0.020  1.090
 DMG  C5   H51  single  0.970  0.020  1.090
 DMG  C5   H52  single  0.970  0.020  1.090
 DMG  C5   H53  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
 DMG  CA   C   O    118.40  3.000
 DMG  CA   C   OXT  114.81  3.000
 DMG  O    C   OXT  126.75  3.000
 DMG  HA2  CA  HA1  105.48  3.000
 DMG  HA2  CA  N    107.94  3.000
 DMG  HA1  CA  N    111.84  3.000
 DMG  HA2  CA  C    106.31  3.000
 DMG  HA1  CA  C    108.77  3.000
 DMG  N    CA  C    115.85  3.000
 DMG  C5   N   C4   110.51  3.000
 DMG  C5   N   CA   111.68  3.000
 DMG  C4   N   CA   111.18  3.000
 DMG  H43  C4  H42  107.55  3.000
 DMG  H43  C4  H41  107.33  3.000
 DMG  H42  C4  H41  107.71  3.000
 DMG  H43  C4  N    113.60  3.000
 DMG  H42  C4  N    110.26  3.000
 DMG  H41  C4  N    110.16  3.000
 DMG  H53  C5  H52  107.41  3.000
 DMG  H53  C5  H51  108.07  3.000
 DMG  H52  C5  H51  107.66  3.000
 DMG  H53  C5  N    112.94  3.000
 DMG  H52  C5  N    110.12  3.000
 DMG  H51  C5  N    110.45  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
 DMG  Var_01  N    CA  C   OXT   163.67  30.0  3
 DMG  Var_02  C4   N   CA  C     167.29  30.0  3
 DMG  Var_03  H41  C4  N   CA   -176.99  30.0  3
 DMG  Var_04  H51  C5  N   CA     59.27  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
 DMG  plan-1  OXT  0.020
 DMG  plan-1  O    0.020
 DMG  plan-1  C    0.020
 DMG  plan-1  CA   0.020

