# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 14:47:54 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: N~2~-methyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](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
 GNC  GNC  'N~2~-methyl-L-glutamine  '  L-peptide  22  11  .  2016-04-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GNC
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
 GNC  C1    C  CH3    0  -0.527  -20.8338  -20.9166  -0.1208
 GNC  NE2   N  NH2    0  -0.797  -24.8527  -19.4787  -2.4527
 GNC  OE1   O  O      0  -0.495  -26.3656  -20.8145  -1.4515
 GNC  O     O  O      0  -0.600  -22.8032  -24.4233   0.2766
 GNC  CG    C  CH2    0  -0.542  -24.2908  -20.4347  -0.3083
 GNC  CB    C  CH2    0  -0.436  -23.6622  -21.8295  -0.3415
 GNC  CD    C  C      0   0.494  -25.2740  -20.2606  -1.4438
 GNC  C     C  C      0   0.407  -22.1519  -23.5324   0.8579
 GNC  CA    C  CH1    0  -0.234  -22.7429  -22.0904   0.8480
 GNC  N     N  NH1    0  -0.585  -21.7473  -21.0363   0.9988
 GNC  HC1   H  HCH3   0   0.223  -20.0380  -20.2175   0.1394
 GNC  HC2   H  HCH3   0   0.192  -20.3584  -21.8566  -0.4297
 GNC  HC3   H  HCH3   0   0.213  -21.3434  -20.5030  -0.9934
 GNC  HE21  H  HNH2   0   0.393  -25.4184  -19.3584  -3.2772
 GNC  HE22  H  HNH2   0   0.403  -23.9423  -19.0531  -2.4495
 GNC  HG2   H  HCH2   0   0.244  -24.8316  -20.3040   0.6327
 GNC  HG3   H  HCH2   0   0.244  -23.5153  -19.6686  -0.3393
 GNC  HB2   H  HCH2   0   0.234  -24.4528  -22.5793  -0.3363
 GNC  HB3   H  HCH2   0   0.220  -23.1231  -21.9652  -1.2844
 GNC  HA    H  HCH1   0   0.222  -23.3747  -22.0306   1.7473
 GNC  H2    H  HNH1   0   0.334  -21.2016  -21.2624   1.8199
 GNC  OXT   O  OC    -1  -0.608  -21.0941  -23.6867   1.5015

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
 GNC  C1   N     single  1.450  0.020  1.450
 GNC  NE2  CD    single  1.344  0.020  1.344
 GNC  OE1  CD    double  1.224  0.020  1.224
 GNC  O    C     deloc   1.231  0.020  1.231
 GNC  CG   CB    single  1.530  0.020  1.530
 GNC  CG   CD    single  1.512  0.020  1.512
 GNC  CB   CA    single  1.530  0.020  1.530
 GNC  C    CA    single  1.525  0.021  1.525
 GNC  C    OXT   deloc   1.248  0.020  1.248
 GNC  CA   N     single  1.458  0.019  1.458
 GNC  C1   HC1   single  0.970  0.020  1.090
 GNC  C1   HC2   single  0.970  0.020  1.090
 GNC  C1   HC3   single  0.970  0.020  1.090
 GNC  NE2  HE21  single  0.860  0.020  1.020
 GNC  NE2  HE22  single  0.860  0.020  1.020
 GNC  CG   HG2   single  0.970  0.020  1.090
 GNC  CG   HG3   single  0.970  0.020  1.090
 GNC  CB   HB2   single  0.970  0.020  1.090
 GNC  CB   HB3   single  0.970  0.020  1.090
 GNC  CA   HA    single  0.970  0.020  0.970
 GNC  N    H2    single  0.890  0.020  1.040

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
 GNC  HC3   C1   HC2   107.55  3.000
 GNC  HC3   C1   HC1   106.75  3.000
 GNC  HC2   C1   HC1   107.46  3.000
 GNC  HC3   C1   N     110.75  3.000
 GNC  HC2   C1   N     114.80  3.000
 GNC  HC1   C1   N     109.18  3.000
 GNC  HE22  NE2  HE21  117.45  3.000
 GNC  HE22  NE2  CD    121.86  3.000
 GNC  HE21  NE2  CD    120.53  3.000
 GNC  HG3   CG   HG2   106.99  3.000
 GNC  HG3   CG   CD    111.11  3.000
 GNC  HG2   CG   CD    108.12  3.000
 GNC  HG3   CG   CB    110.34  3.000
 GNC  HG2   CG   CB    109.32  3.000
 GNC  CD    CG   CB    110.84  3.000
 GNC  HB3   CB   HB2   106.03  3.000
 GNC  HB3   CB   CA    110.71  3.000
 GNC  HB2   CB   CA    108.41  3.000
 GNC  HB3   CB   CG    109.51  3.000
 GNC  HB2   CB   CG    109.21  3.000
 GNC  CA    CB   CG    112.73  3.000
 GNC  CG    CD   OE1   122.17  3.000
 GNC  CG    CD   NE2   115.27  3.000
 GNC  OE1   CD   NE2   122.54  3.000
 GNC  OXT   C    CA    116.05  3.000
 GNC  OXT   C    O     126.49  3.000
 GNC  CA    C    O     120.80  1.700
 GNC  HA    CA   N     110.00  3.000
 GNC  HA    CA   C     109.00  3.000
 GNC  N     CA   C     111.00  2.800
 GNC  HA    CA   CB    109.00  3.000
 GNC  N     CA   CB    110.50  1.700
 GNC  C     CA   CB    110.10  1.900
 GNC  H2    N    CA    106.91  3.000
 GNC  H2    N    C1    107.78  3.000
 GNC  CA    N    C1    114.21  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
 GNC  CONST_01  HE21  NE2  CD  OE1     0.00   0.0  0
 GNC  CONST_02  HE22  NE2  CD  OE1   180.00   0.0  0
 GNC  Var_01    CB    CG   CD  NE2  -106.03  30.0  2
 GNC  Var_02    CA    CB   CG  CD   -175.58  30.0  3
 GNC  Var_03    HC1   C1   N   CA   -171.39  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
 GNC  chir_01  CA  CB  C  N  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
 GNC  plan-1  NE2   0.020
 GNC  plan-1  OE1   0.020
 GNC  plan-1  CG    0.020
 GNC  plan-1  CD    0.020
 GNC  plan-1  HE21  0.020
 GNC  plan-1  HE22  0.020
 GNC  plan-2  O     0.020
 GNC  plan-2  C     0.020
 GNC  plan-2  CA    0.020
 GNC  plan-2  OXT   0.020

