# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:10:22 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-methyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(CCC(N)=O)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
 MGN  MGN  '2-methyl-L-glutamine     '  L-peptide  22  11  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MGN
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
 MGN  N     N  NH2    0  -0.803  25.4320  21.5490  -7.0081
 MGN  CA    C  CT     0  -0.037  25.9337  20.3603  -7.7114
 MGN  CB1   C  CH2    0  -0.398  27.3446  20.0421  -7.1872
 MGN  CB2   C  CH3    0  -0.651  25.9548  20.5703  -9.2254
 MGN  CG    C  CH2    0  -0.577  28.3918  21.1307  -7.4323
 MGN  CD    C  C      0   0.512  29.7233  20.7498  -6.8208
 MGN  OE1   O  O      0  -0.493  29.8497  20.5521  -5.6198
 MGN  NE2   N  NH2    0  -0.800  30.7466  20.6372  -7.6836
 MGN  C     C  C      0   0.419  25.0111  19.1567  -7.3169
 MGN  O     O  O      0  -0.589  24.4331  18.5500  -8.2398
 MGN  OXT   O  OC    -1  -0.605  24.9319  18.9001  -6.0999
 MGN  H     H  HNH2   0   0.333  24.4583  21.6926  -7.2520
 MGN  H2    H  HNH2   0   0.331  25.9071  22.3713  -7.3643
 MGN  HB11  H  HCH2   0   0.226  27.2732  19.8543  -6.1159
 MGN  HB12  H  HCH2   0   0.216  27.6881  19.1132  -7.6544
 MGN  HB21  H  HCH3   0   0.204  26.3861  19.7212  -9.7582
 MGN  HB22  H  HCH3   0   0.216  24.9465  20.7225  -9.6110
 MGN  HB23  H  HCH3   0   0.203  26.5390  21.4545  -9.4924
 MGN  HG1   H  HCH2   0   0.245  28.5015  21.3335  -8.4986
 MGN  HG2   H  HCH2   0   0.252  28.0799  22.0656  -6.9585
 MGN  HN21  H  HNH2   0   0.403  30.6326  20.7886  -8.6704
 MGN  HN22  H  HNH2   0   0.393  31.6623  20.3732  -7.3575

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
 MGN  N    CA    single  1.458  0.019  1.458
 MGN  N    H     single  0.860  0.020  0.860
 MGN  N    H2    single  0.890  0.020  1.040
 MGN  CA   CB1   single  1.538  0.020  1.538
 MGN  CA   CB2   single  1.529  0.020  1.529
 MGN  CA   C     single  1.525  0.021  1.525
 MGN  CB1  CG    single  1.530  0.020  1.530
 MGN  CB1  HB11  single  0.970  0.020  1.090
 MGN  CB1  HB12  single  0.970  0.020  1.090
 MGN  CB2  HB21  single  0.970  0.020  1.090
 MGN  CB2  HB22  single  0.970  0.020  1.090
 MGN  CB2  HB23  single  0.970  0.020  1.090
 MGN  CG   CD    single  1.514  0.020  1.514
 MGN  CG   HG1   single  0.970  0.020  1.090
 MGN  CG   HG2   single  0.970  0.020  1.090
 MGN  CD   OE1   double  1.224  0.020  1.224
 MGN  CD   NE2   single  1.343  0.020  1.343
 MGN  NE2  HN21  single  0.860  0.020  1.020
 MGN  NE2  HN22  single  0.860  0.020  1.020
 MGN  C    O     deloc   1.231  0.020  1.231
 MGN  C    OXT   deloc   1.246  0.020  1.246

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
 MGN  H2    N    H     104.51  3.000
 MGN  H2    N    CA    109.13  3.000
 MGN  H     N    CA    114.00  3.000
 MGN  C     CA   CB2   111.28  3.000
 MGN  C     CA   CB1   107.17  3.000
 MGN  CB2   CA   CB1   110.69  3.000
 MGN  C     CA   N     111.00  2.800
 MGN  CB2   CA   N     111.57  3.000
 MGN  CB1   CA   N     108.50  3.000
 MGN  HB12  CB1  HB11  107.08  3.000
 MGN  HB12  CB1  CG    108.69  3.000
 MGN  HB11  CB1  CG    108.95  3.000
 MGN  HB12  CB1  CA    108.53  3.000
 MGN  HB11  CB1  CA    108.09  3.000
 MGN  CG    CB1  CA    115.20  3.000
 MGN  HB23  CB2  HB22  107.16  3.000
 MGN  HB23  CB2  HB21  107.40  3.000
 MGN  HB22  CB2  HB21  107.54  3.000
 MGN  HB23  CB2  CA    111.13  3.000
 MGN  HB22  CB2  CA    110.90  3.000
 MGN  HB21  CB2  CA    112.46  3.000
 MGN  HG2   CG   HG1   107.06  3.000
 MGN  HG2   CG   CD    106.91  3.000
 MGN  HG1   CG   CD    110.68  3.000
 MGN  HG2   CG   CB1   110.10  3.000
 MGN  HG1   CG   CB1   110.95  3.000
 MGN  CD    CG   CB1   110.98  3.000
 MGN  NE2   CD   OE1   122.56  3.000
 MGN  NE2   CD   CG    115.57  3.000
 MGN  OE1   CD   CG    121.87  3.000
 MGN  HN22  NE2  HN21  117.42  3.000
 MGN  HN22  NE2  CD    120.44  3.000
 MGN  HN21  NE2  CD    122.12  3.000
 MGN  OXT   C    O     126.39  3.000
 MGN  OXT   C    CA    116.19  3.000
 MGN  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
 MGN  CONST_01  HN21  NE2  CD   CG     0.00   0.0  0
 MGN  CONST_02  HN22  NE2  CD   CG   180.00   0.0  0
 MGN  Var_01    CD    CG   CB1  CA   177.22  30.0  3
 MGN  Var_02    OE1   CD   CG   CB1  -60.50  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
 MGN  chir_01  CA  CB1  CB2  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
 MGN  plan-1  CG    0.020
 MGN  plan-1  CD    0.020
 MGN  plan-1  OE1   0.020
 MGN  plan-1  NE2   0.020
 MGN  plan-1  HN21  0.020
 MGN  plan-1  HN22  0.020
 MGN  plan-2  CA    0.020
 MGN  plan-2  C     0.020
 MGN  plan-2  O     0.020
 MGN  plan-2  OXT   0.020

