# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 23:50:50 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: N,N-dimethyl-L-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)C[C@H](N)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
 DMH  DMH  N,N-dimethyl-L-asparagine  L-peptide  22  11  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_DMH
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
 DMH  N     N  NH2    0  -0.812  38.4447  22.3378  82.0091
 DMH  CA    C  CH1    0  -0.219  38.5103  20.9419  81.6054
 DMH  CB    C  CH2    0  -0.568  39.3461  20.1503  82.6012
 DMH  CG    C  C      0   0.571  40.8056  20.5543  82.6231
 DMH  OD1   O  O      0  -0.509  41.2944  21.2942  81.7745
 DMH  ND2   N  NT     0  -0.456  41.5624  20.0430  83.6189
 DMH  CE1   C  CH3    0  -0.525  41.0370  19.0932  84.5818
 DMH  CE2   C  CH3    0  -0.514  42.9687  20.3970  83.6618
 DMH  C     C  C      0   0.417  37.0890  20.3336  81.4604
 DMH  O     O  O      0  -0.598  36.1389  21.1357  81.3714
 DMH  OXT   O  OC    -1  -0.605  37.0238  19.0898  81.3974
 DMH  H2    H  HNH2   0   0.331  37.6492  22.7596  81.5489
 DMH  H     H  HNH2   0   0.330  39.2712  22.8234  81.6889
 DMH  HA1   H  HCH1   0   0.198  38.9707  20.8191  80.6111
 DMH  HB2   H  HCH2   0   0.244  38.9132  20.2669  83.5994
 DMH  HB3   H  HCH2   0   0.261  39.2859  19.0833  82.3690
 DMH  HE11  H  HCH3   0   0.258  41.8487  18.7423  85.2124
 DMH  HE12  H  HCH3   0   0.242  40.2821  19.5390  85.2319
 DMH  HE13  H  HCH3   0   0.243  40.5967  18.2201  84.0986
 DMH  HE21  H  HCH3   0   0.240  43.3972  20.0418  84.5950
 DMH  HE22  H  HCH3   0   0.232  43.5308  19.9509  82.8383
 DMH  HE23  H  HCH3   0   0.239  43.1068  21.4766  83.6179

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
 DMH  N    CA    single  1.458  0.019  1.458
 DMH  N    H2    single  0.890  0.020  1.040
 DMH  N    H     single  0.860  0.020  0.860
 DMH  CA   CB    single  1.530  0.020  1.530
 DMH  CA   C     single  1.525  0.021  1.525
 DMH  CA   HA1   single  0.970  0.020  1.090
 DMH  CB   CG    single  1.515  0.020  1.515
 DMH  CB   HB2   single  0.970  0.020  1.090
 DMH  CB   HB3   single  0.970  0.020  1.090
 DMH  CG   OD1   double  1.227  0.020  1.227
 DMH  CG   ND2   single  1.351  0.020  1.351
 DMH  ND2  CE1   single  1.451  0.020  1.451
 DMH  ND2  CE2   single  1.451  0.020  1.451
 DMH  CE1  HE11  single  0.970  0.020  1.090
 DMH  CE1  HE12  single  0.970  0.020  1.090
 DMH  CE1  HE13  single  0.970  0.020  1.090
 DMH  CE2  HE21  single  0.970  0.020  1.090
 DMH  CE2  HE22  single  0.970  0.020  1.090
 DMH  CE2  HE23  single  0.970  0.020  1.090
 DMH  C    O     deloc   1.231  0.020  1.231
 DMH  C    OXT   deloc   1.247  0.020  1.247

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
 DMH  H     N    H2    107.38  3.000
 DMH  H     N    CA    114.00  3.000
 DMH  H2    N    CA    108.03  3.000
 DMH  HA1   CA   C     104.73  3.000
 DMH  HA1   CA   CB    107.62  3.000
 DMH  C     CA   CB    110.10  1.900
 DMH  HA1   CA   N     112.09  3.000
 DMH  C     CA   N     111.00  2.800
 DMH  CB    CA   N     110.50  1.700
 DMH  HB3   CB   HB2   106.01  3.000
 DMH  HB3   CB   CG    108.44  3.000
 DMH  HB2   CB   CG    109.86  3.000
 DMH  HB3   CB   CA    109.77  3.000
 DMH  HB2   CB   CA    108.91  3.000
 DMH  CG    CB   CA    113.57  3.000
 DMH  ND2   CG   OD1   120.97  3.000
 DMH  ND2   CG   CB    116.71  3.000
 DMH  OD1   CG   CB    122.31  3.000
 DMH  CE2   ND2  CE1   119.41  3.000
 DMH  CE2   ND2  CG    118.19  3.000
 DMH  CE1   ND2  CG    122.28  3.000
 DMH  HE13  CE1  HE12  108.16  3.000
 DMH  HE13  CE1  HE11  107.48  3.000
 DMH  HE12  CE1  HE11  107.64  3.000
 DMH  HE13  CE1  ND2   112.09  3.000
 DMH  HE12  CE1  ND2   112.23  3.000
 DMH  HE11  CE1  ND2   109.04  3.000
 DMH  HE23  CE2  HE22  108.01  3.000
 DMH  HE23  CE2  HE21  107.98  3.000
 DMH  HE22  CE2  HE21  108.13  3.000
 DMH  HE23  CE2  ND2   111.31  3.000
 DMH  HE22  CE2  ND2   112.14  3.000
 DMH  HE21  CE2  ND2   109.14  3.000
 DMH  OXT   C    O     126.75  3.000
 DMH  OXT   C    CA    116.31  3.000
 DMH  O     C    CA    120.80  1.700

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
 DMH  CONST_01  CE1   ND2  CG   CB     0.00   0.0  0
 DMH  CONST_02  CE2   ND2  CG   CB   180.00   0.0  0
 DMH  CONST_03  CE1   ND2  CG   OD1  180.00   0.0  0
 DMH  CONST_04  CE2   ND2  CG   OD1    0.00   0.0  0
 DMH  Var_01    OD1   CG   CB   CA   -10.79  30.0  3
 DMH  Var_02    HE11  CE1  ND2  CG   173.77  30.0  3
 DMH  Var_03    HE21  CE2  ND2  CG   171.09  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DMH  chir_01  CA  N  CB  C  negativ

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
 DMH  plan-1  CB   0.020
 DMH  plan-1  CG   0.020
 DMH  plan-1  OD1  0.020
 DMH  plan-1  ND2  0.020
 DMH  plan-1  CE1  0.020
 DMH  plan-1  CE2  0.020
 DMH  plan-2  CA   0.020
 DMH  plan-2  C    0.020
 DMH  plan-2  O    0.020
 DMH  plan-2  OXT  0.020

