# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 14:57:11 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: L-alpha-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(O)=O)C(N)=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
 GMA  GMA  'L-alpha-glutamine        '  L-peptide  19  10  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GMA
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
 GMA  N     N  NH2    0  -0.785   1.0580  19.0460  3.8207
 GMA  CA    C  CH1    0  -0.198   1.3123  19.8502  5.0052
 GMA  C     C  C      0   0.486   2.7109  20.4712  5.0693
 GMA  O     O  O      0  -0.487   2.8772  21.6794  5.1678
 GMA  CB    C  CH2    0  -0.421   1.0178  19.0270  6.2595
 GMA  CG    C  CH2    0  -0.586   1.1766  19.8024  7.5575
 GMA  CD    C  C      0   0.413   0.7735  19.0309  8.8330
 GMA  OE1   O  O      0  -0.604   0.6944  17.7889  8.7518
 GMA  OE2   O  OC    -1  -0.620   0.5826  19.7237  9.8533
 GMA  N2    N  NH2    0  -0.797   3.7356  19.6033  5.0151
 GMA  H     H  HNH2   0   0.342   1.6082  18.1957  3.8283
 GMA  H2    H  HNH2   0   0.350   1.3117  19.5493  2.9798
 GMA  HA    H  HCH1   0   0.239   0.6239  20.7000  4.9832
 GMA  HB2   H  HCH2   0   0.227  -0.0061  18.6564  6.1702
 GMA  HB3   H  HCH2   0   0.211   1.6598  18.1410  6.2712
 GMA  HG2   H  HCH2   0   0.225   2.2199  20.1152  7.6862
 GMA  HG3   H  HCH2   0   0.211   0.6017  20.7327  7.5101
 GMA  HN2A  H  HNH2   0   0.396   4.6867  19.9336  5.0361
 GMA  HN1   H  HNH2   0   0.400   3.5997  18.6112  4.9268

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
 GMA  N   CA    single  1.458  0.019  1.458
 GMA  N   H     single  0.860  0.020  0.860
 GMA  N   H2    single  0.890  0.020  1.040
 GMA  CA  C     single  1.525  0.021  1.525
 GMA  CA  CB    single  1.530  0.020  1.530
 GMA  CA  HA    single  0.970  0.020  0.970
 GMA  C   O     double  1.231  0.020  1.231
 GMA  C   N2    single  1.344  0.020  1.344
 GMA  CB  CG    single  1.520  0.020  1.520
 GMA  CB  HB2   single  0.970  0.020  1.090
 GMA  CB  HB3   single  0.970  0.020  1.090
 GMA  CG  CD    single  1.544  0.020  1.544
 GMA  CG  HG2   single  0.970  0.020  1.090
 GMA  CG  HG3   single  0.970  0.020  1.090
 GMA  CD  OE1   deloc   1.247  0.020  1.247
 GMA  CD  OE2   deloc   1.248  0.020  1.248
 GMA  N2  HN2A  single  0.860  0.020  1.020
 GMA  N2  HN1   single  0.860  0.020  1.020

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
 GMA  H2    N   H     106.71  3.000
 GMA  H2    N   CA    110.97  3.000
 GMA  H     N   CA    114.00  3.000
 GMA  HA    CA  CB    109.00  3.000
 GMA  HA    CA  C     109.00  3.000
 GMA  CB    CA  C     110.10  1.900
 GMA  HA    CA  N     110.00  3.000
 GMA  CB    CA  N     110.50  1.700
 GMA  C     CA  N     111.00  2.800
 GMA  N2    C   O     122.50  3.000
 GMA  N2    C   CA    115.64  3.000
 GMA  O     C   CA    120.80  1.700
 GMA  HB3   CB  HB2   106.03  3.000
 GMA  HB3   CB  CG    110.04  3.000
 GMA  HB2   CB  CG    109.92  3.000
 GMA  HB3   CB  CA    109.37  3.000
 GMA  HB2   CB  CA    107.22  3.000
 GMA  CG    CB  CA    113.94  3.000
 GMA  HG3   CG  HG2   105.21  3.000
 GMA  HG3   CG  CD    108.86  3.000
 GMA  HG2   CG  CD    107.09  3.000
 GMA  HG3   CG  CB    109.98  3.000
 GMA  HG2   CG  CB    110.18  3.000
 GMA  CD    CG  CB    115.03  3.000
 GMA  OE2   CD  OE1   126.61  3.000
 GMA  OE2   CD  CG    115.97  3.000
 GMA  OE1   CD  CG    117.41  3.000
 GMA  HN1   N2  HN2A  116.95  3.000
 GMA  HN1   N2  C     122.53  3.000
 GMA  HN2A  N2  C     120.50  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
 GMA  CONST_01  HN2A  N2  C   CA  180.00   0.0  0
 GMA  CONST_02  HN1   N2  C   CA    0.00   0.0  0
 GMA  Var_01    CD    CG  CB  CA  175.18  30.0  3
 GMA  Var_02    OE1   CD  CG  CB   18.02  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
 GMA  chir_01  CA  N  C  CB  positiv

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
 GMA  plan-1  CA    0.020
 GMA  plan-1  C     0.020
 GMA  plan-1  O     0.020
 GMA  plan-1  N2    0.020
 GMA  plan-1  HN2A  0.020
 GMA  plan-1  HN1   0.020
 GMA  plan-2  CG    0.020
 GMA  plan-2  CD    0.020
 GMA  plan-2  OE1   0.020
 GMA  plan-2  OE2   0.020

