# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:38:02 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: L-gamma-glutamyl-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=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
 GSH  GSH  L-gamma-glutamyl-L-cysteinylglycine  ligand  37  20  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GSH
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
 GSH  N1    N  NH2   0  -0.775   4.7259   2.3446  -0.0391
 GSH  CA1   C  CH1   0  -0.211   4.5159   0.9458   0.2378
 GSH  C1    C  C     0   0.522   5.5503   0.0324  -0.4095
 GSH  O11   O  O     0  -0.438   6.3122   0.3708  -1.2799
 GSH  O12   O  OH1   0  -0.593   5.5140  -1.1967   0.0921
 GSH  CB1   C  CH2   0  -0.438   3.1122   0.5103  -0.2041
 GSH  CG1   C  CH2   0  -0.553   2.0191   1.2873   0.5307
 GSH  CD1   C  C     0   0.532   0.6565   0.8560   0.0452
 GSH  OE1   O  O     0  -0.490   0.0855   1.3895  -0.8950
 GSH  N2    N  NH1   0  -0.622   0.1308  -0.2114   0.6777
 GSH  CA2   C  CH1   0  -0.190  -1.1495  -0.7435   0.3053
 GSH  C2    C  C     0   0.569  -2.2688   0.2470   0.6470
 GSH  O2    O  O     0  -0.481  -2.2047   0.9807   1.6174
 GSH  CB2   C  CH2   0  -0.578  -1.4145  -2.0496   1.0448
 GSH  SG2   S  S2    0  -0.235  -0.1046  -3.2492   0.6273
 GSH  N3    N  NH1   0  -0.644  -3.3262   0.1922  -0.1712
 GSH  CA3   C  CH2   0  -0.370  -4.4957   0.9980   0.0438
 GSH  C3    C  C     0   0.522  -5.5913   0.5920  -0.9083
 GSH  O31   O  O     0  -0.434  -5.4837  -0.2645  -1.7481
 GSH  O32   O  OH1   0  -0.584  -6.6842   1.3054  -0.7037
 GSH  HN11  H  HNH2  0   0.357   5.6177   2.6494   0.3286
 GSH  HN12  H  HNH2  0   0.345   4.7578   2.5027  -1.0390
 GSH  HA1   H  HCH1  0   0.274   4.5879   0.7959   1.3204
 GSH  H12   H  HOH1  0   0.482   6.1637  -1.7599  -0.3547
 GSH  HB12  H  HCH2  0   0.249   3.0120   0.6600  -1.2835
 GSH  HB13  H  HCH2  0   0.255   2.9859  -0.5578  -0.0198
 GSH  HG12  H  HCH2  0   0.254   2.1178   1.1216   1.6066
 GSH  HG13  H  HCH2  0   0.270   2.1346   2.3545   0.3492
 GSH  HN2   H  HNH1  0   0.406   0.5750  -0.5554   1.5145
 GSH  HA2   H  HCH1  0   0.287  -1.1596  -0.9429  -0.7709
 GSH  HB22  H  HCH2  0   0.288  -1.4344  -1.8814   2.1223
 GSH  HB23  H  HCH2  0   0.300  -2.3813  -2.4470   0.7408
 GSH  HSG   H  HSH1  0   0.234  -0.6070  -4.2767   1.3199
 GSH  HN3   H  HNH1  0   0.408  -3.3005  -0.3907  -0.9941
 GSH  HA31  H  HCH2  0   0.294  -4.8615   0.8899   1.0684
 GSH  HA32  H  HCH2  0   0.293  -4.2871   2.0632  -0.1022
 GSH  H32   H  HOH1  0   0.490  -7.3814   1.0427  -1.3240

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
 GSH  N1   CA1   single  1.441  0.020  1.441
 GSH  N1   HN11  single  0.890  0.020  1.040
 GSH  N1   HN12  single  0.890  0.020  1.040
 GSH  CA1  C1    single  1.524  0.020  1.524
 GSH  CA1  CB1   single  1.535  0.020  1.535
 GSH  CA1  HA1   single  0.970  0.020  1.090
 GSH  C1   O11   double  1.205  0.020  1.205
 GSH  C1   O12   single  1.328  0.020  1.328
 GSH  O12  H12   single  0.850  0.020  0.980
 GSH  CB1  CG1   single  1.529  0.020  1.529
 GSH  CB1  HB12  single  0.970  0.020  1.090
 GSH  CB1  HB13  single  0.970  0.020  1.090
 GSH  CG1  CD1   single  1.509  0.020  1.509
 GSH  CG1  HG12  single  0.970  0.020  1.090
 GSH  CG1  HG13  single  0.970  0.020  1.090
 GSH  CD1  OE1   double  1.223  0.020  1.223
 GSH  CD1  N2    single  1.347  0.020  1.347
 GSH  N2   CA2   single  1.436  0.020  1.436
 GSH  N2   HN2   single  0.860  0.020  1.020
 GSH  CA2  C2    single  1.533  0.020  1.533
 GSH  CA2  CB2   single  1.524  0.020  1.524
 GSH  CA2  HA2   single  0.970  0.020  1.090
 GSH  C2   O2    double  1.218  0.020  1.218
 GSH  C2   N3    single  1.338  0.020  1.338
 GSH  CB2  SG2   single  1.825  0.020  1.825
 GSH  CB2  HB22  single  0.970  0.020  1.090
 GSH  CB2  HB23  single  0.970  0.020  1.090
 GSH  SG2  HSG   single  1.200  0.020  1.300
 GSH  N3   CA3   single  1.436  0.020  1.436
 GSH  N3   HN3   single  0.860  0.020  1.020
 GSH  CA3  C3    single  1.507  0.020  1.507
 GSH  CA3  HA31  single  0.970  0.020  1.090
 GSH  CA3  HA32  single  0.970  0.020  1.090
 GSH  C3   O31   double  1.204  0.020  1.204
 GSH  C3   O32   single  1.321  0.020  1.321
 GSH  O32  H32   single  0.850  0.020  0.980

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
 GSH  HN12  N1   HN11  106.50  3.000
 GSH  HN12  N1   CA1   110.23  3.000
 GSH  HN11  N1   CA1   110.55  3.000
 GSH  HA1   CA1  CB1   107.81  3.000
 GSH  HA1   CA1  C1    107.04  3.000
 GSH  CB1   CA1  C1    109.17  3.000
 GSH  HA1   CA1  N1    108.25  3.000
 GSH  CB1   CA1  N1    110.69  3.000
 GSH  C1    CA1  N1    113.65  3.000
 GSH  O12   C1   O11   123.36  3.000
 GSH  O12   C1   CA1   112.07  3.000
 GSH  O11   C1   CA1   124.57  3.000
 GSH  H12   O12  C1    110.22  3.000
 GSH  HB13  CB1  HB12  106.85  3.000
 GSH  HB13  CB1  CG1   109.48  3.000
 GSH  HB12  CB1  CG1   109.81  3.000
 GSH  HB13  CB1  CA1   109.57  3.000
 GSH  HB12  CB1  CA1   109.21  3.000
 GSH  CG1   CB1  CA1   111.80  3.000
 GSH  HG13  CG1  HG12  107.64  3.000
 GSH  HG13  CG1  CD1   108.80  3.000
 GSH  HG12  CG1  CD1   110.78  3.000
 GSH  HG13  CG1  CB1   110.01  3.000
 GSH  HG12  CG1  CB1   109.35  3.000
 GSH  CD1   CG1  CB1   110.21  3.000
 GSH  N2    CD1  OE1   121.63  3.000
 GSH  N2    CD1  CG1   115.31  3.000
 GSH  OE1   CD1  CG1   122.98  3.000
 GSH  HN2   N2   CA2   118.81  3.000
 GSH  HN2   N2   CD1   119.22  3.000
 GSH  CA2   N2   CD1   121.32  3.000
 GSH  HA2   CA2  CB2   108.63  3.000
 GSH  HA2   CA2  C2    109.27  3.000
 GSH  CB2   CA2  C2    108.57  3.000
 GSH  HA2   CA2  N2    109.32  3.000
 GSH  CB2   CA2  N2    110.29  3.000
 GSH  C2    CA2  N2    110.72  3.000
 GSH  N3    C2   O2    123.59  3.000
 GSH  N3    C2   CA2   114.47  3.000
 GSH  O2    C2   CA2   121.88  3.000
 GSH  HB23  CB2  HB22  108.42  3.000
 GSH  HB23  CB2  SG2   109.49  3.000
 GSH  HB22  CB2  SG2   109.91  3.000
 GSH  HB23  CB2  CA2   109.37  3.000
 GSH  HB22  CB2  CA2   110.51  3.000
 GSH  SG2   CB2  CA2   109.12  3.000
 GSH  HSG   SG2  CB2    96.72  3.000
 GSH  HN3   N3   CA3   117.84  3.000
 GSH  HN3   N3   C2    120.15  3.000
 GSH  CA3   N3   C2    121.93  3.000
 GSH  HA32  CA3  HA31  106.55  3.000
 GSH  HA32  CA3  C3    108.44  3.000
 GSH  HA31  CA3  C3    108.79  3.000
 GSH  HA32  CA3  N3    111.76  3.000
 GSH  HA31  CA3  N3    110.93  3.000
 GSH  C3    CA3  N3    110.25  3.000
 GSH  O32   C3   O31   124.47  3.000
 GSH  O32   C3   CA3   110.98  3.000
 GSH  O31   C3   CA3   124.55  3.000
 GSH  H32   O32  C3    110.46  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
 GSH  CONST_01  CA2  N2   CD1  CG1   180.00   0.0  0
 GSH  CONST_02  CA2  N2   CD1  OE1     0.00   0.0  0
 GSH  CONST_03  CA3  N3   C2   CA2   180.00   0.0  0
 GSH  CONST_04  CA3  N3   C2   O2      0.00   0.0  0
 GSH  CONST_05  HN2  N2   CD1  CG1     0.00   0.0  0
 GSH  CONST_06  HN3  N3   C2   CA2     0.00   0.0  0
 GSH  CONST_07  H12  O12  C1   CA1   180.00   0.0  0
 GSH  CONST_08  H32  O32  C3   CA3   180.00   0.0  0
 GSH  Var_01    CD1  CG1  CB1  CA1   178.60  30.0  3
 GSH  Var_02    OE1  CD1  CG1  CB1   -89.86  30.0  3
 GSH  Var_03    C3   CA3  N3   C2   -172.08  30.0  3
 GSH  Var_04    O31  C3   CA3  N3     -1.65  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
 GSH  chir_01  CA1  N1  C1  CB1  positiv
 GSH  chir_02  CA2  N2  C2  CB2  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
 GSH  plan-1  CG1  0.020
 GSH  plan-1  CD1  0.020
 GSH  plan-1  OE1  0.020
 GSH  plan-1  N2   0.020
 GSH  plan-1  CA2  0.020
 GSH  plan-1  HN2  0.020
 GSH  plan-2  CA2  0.020
 GSH  plan-2  C2   0.020
 GSH  plan-2  O2   0.020
 GSH  plan-2  N3   0.020
 GSH  plan-2  CA3  0.020
 GSH  plan-2  HN3  0.020
 GSH  plan-3  CA1  0.020
 GSH  plan-3  C1   0.020
 GSH  plan-3  O11  0.020
 GSH  plan-3  O12  0.020
 GSH  plan-3  H12  0.020
 GSH  plan-4  CA3  0.020
 GSH  plan-4  C3   0.020
 GSH  plan-4  O31  0.020
 GSH  plan-4  O32  0.020
 GSH  plan-4  H32  0.020

