# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:38:30 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: L-gamma-glutamyl-S-[(1R)-1,2-dicarboxyethyl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC(O)=O)C(O)=O)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
 TGG  TGG  L-gamma-glutamyl-S-[(1R)-1,2-dicarboxyethyl]-L-cysteinylglycine  ligand  45  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TGG
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
 TGG  OC1   O  O      0  -0.607   7.5148   0.0700   0.6462
 TGG  CO1   C  C      0   0.385   6.4634   0.7188   0.8133
 TGG  OT1   O  OC    -1  -0.623   6.1751   1.4217   1.8050
 TGG  CA1   C  CH1    0  -0.215   5.3870   0.6435  -0.2999
 TGG  NN1   N  NH2    0  -0.785   5.8141   0.0181  -1.5420
 TGG  CB1   C  CH2    0  -0.423   4.1488  -0.0691   0.2502
 TGG  CG1   C  CH2    0  -0.565   2.9863  -0.0840  -0.7348
 TGG  CD1   C  C      0   0.566   1.7927  -0.8453  -0.2115
 TGG  OE1   O  O      0  -0.506   1.8917  -1.9339   0.3417
 TGG  NN2   N  NH1    0  -0.636   0.5979  -0.2603  -0.4000
 TGG  CA2   C  CH1    0  -0.182  -0.6274  -0.8981  -0.0029
 TGG  CO2   C  C      0   0.553  -0.8277  -2.2142  -0.7646
 TGG  OC2   O  O      0  -0.503  -0.4730  -2.3401  -1.9279
 TGG  NN3   N  NH1    0  -0.628  -1.4679  -3.1552  -0.0735
 TGG  CA3   C  CH2    0  -0.410  -1.8518  -4.4363  -0.6070
 TGG  CO3   C  C      0   0.399  -2.5908  -5.2753   0.4562
 TGG  OC3   O  O      0  -0.599  -2.7636  -4.7508   1.5733
 TGG  OT3   O  OC    -1  -0.609  -2.9467  -6.4067   0.0855
 TGG  CB2   C  CH2    0  -0.568  -1.8177   0.0089  -0.3013
 TGG  SG2   S  S2     0  -0.040  -1.6410   1.5763   0.5980
 TGG  CD2   C  CH1    0  -0.454  -3.0208   2.5551  -0.1003
 TGG  CE2   C  C      0   0.443  -4.3471   1.9729   0.4238
 TGG  OE2   O  O      0  -0.612  -4.8641   1.0744  -0.2719
 TGG  OF2   O  OC    -1  -0.605  -4.7836   2.4221   1.5006
 TGG  CF2   C  CH2    0  -0.554  -2.7684   4.0069   0.2727
 TGG  CH2   C  C      0   0.407  -1.5471   4.6257  -0.4318
 TGG  OI2   O  O      0  -0.615  -1.4397   4.4134  -1.6566
 TGG  OJ2   O  OC    -1  -0.624  -0.7804   5.3218   0.2652
 TGG  HA1   H  HCH1   0   0.212   5.0941   1.6732  -0.5388
 TGG  HN11  H  HNH2   0   0.336   6.5663   0.5687  -1.9384
 TGG  HN12  H  HNH2   0   0.323   6.2481  -0.8696  -1.3140
 TGG  HB11  H  HCH2   0   0.218   4.4131  -1.0969   0.5173
 TGG  HB12  H  HCH2   0   0.231   3.8442   0.4270   1.1732
 TGG  HG11  H  HCH2   0   0.240   2.7054   0.9391  -0.9989
 TGG  HG12  H  HCH2   0   0.266   3.3050  -0.5646  -1.6635
 TGG  HN2   H  HNH1   0   0.397   0.5503   0.6400  -0.8500
 TGG  HA2   H  HCH1   0   0.272  -0.6053  -1.1049   1.0729
 TGG  HN3   H  HNH1   0   0.387  -1.7267  -3.0066   0.8921
 TGG  HA31  H  HCH2   0   0.241  -2.5041  -4.3154  -1.4776
 TGG  HA32  H  HCH2   0   0.241  -0.9748  -4.9918  -0.9535
 TGG  HB21  H  HCH2   0   0.269  -1.8785   0.2141  -1.3729
 TGG  HB22  H  HCH2   0   0.286  -2.7378  -0.4911  -0.0032
 TGG  HD2   H  HCH1   0   0.250  -2.9632   2.4475  -1.1850
 TGG  HF21  H  HCH2   0   0.235  -3.6534   4.5828  -0.0242
 TGG  HF22  H  HCH2   0   0.208  -2.6870   4.1146   1.3558

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
 TGG  OC1  CO1   deloc   1.247  0.020  1.247
 TGG  CO1  OT1   deloc   1.249  0.020  1.249
 TGG  CO1  CA1   single  1.550  0.020  1.550
 TGG  CA1  NN1   single  1.455  0.020  1.455
 TGG  CA1  CB1   single  1.531  0.020  1.531
 TGG  CA1  HA1   single  0.970  0.020  1.090
 TGG  NN1  HN11  single  0.890  0.020  1.040
 TGG  NN1  HN12  single  0.890  0.020  1.040
 TGG  CB1  CG1   single  1.524  0.020  1.524
 TGG  CB1  HB11  single  0.970  0.020  1.090
 TGG  CB1  HB12  single  0.970  0.020  1.090
 TGG  CG1  CD1   single  1.509  0.020  1.509
 TGG  CG1  HG11  single  0.970  0.020  1.090
 TGG  CG1  HG12  single  0.970  0.020  1.090
 TGG  CD1  OE1   double  1.225  0.020  1.225
 TGG  CD1  NN2   single  1.344  0.020  1.344
 TGG  NN2  CA2   single  1.437  0.020  1.437
 TGG  NN2  HN2   single  0.860  0.020  1.020
 TGG  CA2  CO2   single  1.534  0.020  1.534
 TGG  CA2  CB2   single  1.526  0.020  1.526
 TGG  CA2  HA2   single  0.970  0.020  1.090
 TGG  CO2  OC2   double  1.223  0.020  1.223
 TGG  CO2  NN3   single  1.331  0.020  1.331
 TGG  NN3  CA3   single  1.440  0.020  1.440
 TGG  NN3  HN3   single  0.860  0.020  1.020
 TGG  CA3  CO3   single  1.543  0.020  1.543
 TGG  CA3  HA31  single  0.970  0.020  1.090
 TGG  CA3  HA32  single  0.970  0.020  1.090
 TGG  CO3  OC3   deloc   1.246  0.020  1.246
 TGG  CO3  OT3   deloc   1.243  0.020  1.243
 TGG  CB2  SG2   single  1.816  0.020  1.816
 TGG  CB2  HB21  single  0.970  0.020  1.090
 TGG  CB2  HB22  single  0.970  0.020  1.090
 TGG  SG2  CD2   single  1.830  0.020  1.830
 TGG  CD2  CE2   single  1.540  0.020  1.540
 TGG  CD2  CF2   single  1.520  0.020  1.520
 TGG  CD2  HD2   single  0.970  0.020  1.090
 TGG  CE2  OE2   deloc   1.248  0.020  1.248
 TGG  CE2  OF2   deloc   1.246  0.020  1.246
 TGG  CF2  CH2   single  1.540  0.020  1.540
 TGG  CF2  HF21  single  0.970  0.020  1.090
 TGG  CF2  HF22  single  0.970  0.020  1.090
 TGG  CH2  OI2   deloc   1.248  0.020  1.248
 TGG  CH2  OJ2   deloc   1.248  0.020  1.248

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
 TGG  CA1   CO1  OT1   115.92  3.000
 TGG  CA1   CO1  OC1   117.64  3.000
 TGG  OT1   CO1  OC1   126.43  3.000
 TGG  HA1   CA1  CB1   107.41  3.000
 TGG  HA1   CA1  NN1   107.22  3.000
 TGG  CB1   CA1  NN1   110.13  3.000
 TGG  HA1   CA1  CO1   107.23  3.000
 TGG  CB1   CA1  CO1   109.04  3.000
 TGG  NN1   CA1  CO1   115.48  3.000
 TGG  HN12  NN1  HN11  104.24  3.000
 TGG  HN12  NN1  CA1   108.06  3.000
 TGG  HN11  NN1  CA1   108.57  3.000
 TGG  HB12  CB1  HB11  106.73  3.000
 TGG  HB12  CB1  CG1   109.77  3.000
 TGG  HB11  CB1  CG1   109.44  3.000
 TGG  HB12  CB1  CA1   108.55  3.000
 TGG  HB11  CB1  CA1   109.24  3.000
 TGG  CG1   CB1  CA1   112.91  3.000
 TGG  HG12  CG1  HG11  106.33  3.000
 TGG  HG12  CG1  CD1   107.66  3.000
 TGG  HG11  CG1  CD1   110.65  3.000
 TGG  HG12  CG1  CB1   109.33  3.000
 TGG  HG11  CG1  CB1   110.06  3.000
 TGG  CD1   CG1  CB1   112.59  3.000
 TGG  NN2   CD1  OE1   121.47  3.000
 TGG  NN2   CD1  CG1   115.78  3.000
 TGG  OE1   CD1  CG1   122.75  3.000
 TGG  HN2   NN2  CA2   118.66  3.000
 TGG  HN2   NN2  CD1   119.58  3.000
 TGG  CA2   NN2  CD1   121.75  3.000
 TGG  HA2   CA2  CB2   108.66  3.000
 TGG  HA2   CA2  CO2   109.16  3.000
 TGG  CB2   CA2  CO2   108.12  3.000
 TGG  HA2   CA2  NN2   109.74  3.000
 TGG  CB2   CA2  NN2   110.32  3.000
 TGG  CO2   CA2  NN2   110.79  3.000
 TGG  NN3   CO2  OC2   124.10  3.000
 TGG  NN3   CO2  CA2   114.30  3.000
 TGG  OC2   CO2  CA2   121.53  3.000
 TGG  HN3   NN3  CA3   114.62  3.000
 TGG  HN3   NN3  CO2   121.00  3.000
 TGG  CA3   NN3  CO2   124.38  3.000
 TGG  HA32  CA3  HA31  106.37  3.000
 TGG  HA32  CA3  CO3   109.02  3.000
 TGG  HA31  CA3  CO3   108.83  3.000
 TGG  HA32  CA3  NN3   110.81  3.000
 TGG  HA31  CA3  NN3   110.82  3.000
 TGG  CO3   CA3  NN3   110.86  3.000
 TGG  OT3   CO3  OC3   127.66  3.000
 TGG  OT3   CO3  CA3   115.26  3.000
 TGG  OC3   CO3  CA3   117.08  3.000
 TGG  HB22  CB2  HB21  107.92  3.000
 TGG  HB22  CB2  SG2   110.06  3.000
 TGG  HB21  CB2  SG2   109.21  3.000
 TGG  HB22  CB2  CA2   109.43  3.000
 TGG  HB21  CB2  CA2   110.29  3.000
 TGG  SG2   CB2  CA2   109.90  3.000
 TGG  CD2   SG2  CB2   101.50  3.000
 TGG  HD2   CD2  CF2   109.22  3.000
 TGG  HD2   CD2  CE2   110.26  3.000
 TGG  CF2   CD2  CE2   114.86  3.000
 TGG  HD2   CD2  SG2   106.66  3.000
 TGG  CF2   CD2  SG2   106.98  3.000
 TGG  CE2   CD2  SG2   108.49  3.000
 TGG  OF2   CE2  OE2   126.60  3.000
 TGG  OF2   CE2  CD2   117.35  3.000
 TGG  OE2   CE2  CD2   116.04  3.000
 TGG  HF22  CF2  HF21  106.08  3.000
 TGG  HF22  CF2  CH2   110.81  3.000
 TGG  HF21  CF2  CH2   107.77  3.000
 TGG  HF22  CF2  CD2   110.49  3.000
 TGG  HF21  CF2  CD2   107.52  3.000
 TGG  CH2   CF2  CD2   113.78  3.000
 TGG  OJ2   CH2  OI2   126.17  3.000
 TGG  OJ2   CH2  CF2   117.12  3.000
 TGG  OI2   CH2  CF2   116.68  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
 TGG  CONST_01  CA2   NN2  CD1  CG1   180.00   0.0  0
 TGG  CONST_02  CA2   NN2  CD1  OE1     0.00   0.0  0
 TGG  CONST_03  CA3   NN3  CO2  CA2   180.00   0.0  0
 TGG  CONST_04  CA3   NN3  CO2  OC2     0.00   0.0  0
 TGG  CONST_05  HN2   NN2  CD1  CG1     0.00   0.0  0
 TGG  CONST_06  HN3   NN3  CO2  CA2     0.00   0.0  0
 TGG  Var_01    CD1   CG1  CB1  CA1   177.24  30.0  3
 TGG  Var_02    OE1   CD1  CG1  CB1   -44.63  30.0  3
 TGG  Var_03    CO3   CA3  NN3  CO2  -179.29  30.0  3
 TGG  Var_04    OC3   CO3  CA3  NN3     0.90  30.0  3
 TGG  Var_05    OI2   CH2  CF2  CD2    45.79  30.0  3
 TGG  Var_06    HB21  CB2  SG2  CD2    51.02  30.0  1

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
 TGG  chir_01  CA1  CO1  NN1  CB1  negativ
 TGG  chir_02  CA2  NN2  CO2  CB2  positiv
 TGG  chir_03  CD2  SG2  CF2  CE2  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
 TGG  plan-1  CG1  0.020
 TGG  plan-1  CD1  0.020
 TGG  plan-1  OE1  0.020
 TGG  plan-1  NN2  0.020
 TGG  plan-1  CA2  0.020
 TGG  plan-1  HN2  0.020
 TGG  plan-2  CA2  0.020
 TGG  plan-2  CO2  0.020
 TGG  plan-2  OC2  0.020
 TGG  plan-2  NN3  0.020
 TGG  plan-2  CA3  0.020
 TGG  plan-2  HN3  0.020
 TGG  plan-3  OC1  0.020
 TGG  plan-3  CO1  0.020
 TGG  plan-3  OT1  0.020
 TGG  plan-3  CA1  0.020
 TGG  plan-4  CA3  0.020
 TGG  plan-4  CO3  0.020
 TGG  plan-4  OC3  0.020
 TGG  plan-4  OT3  0.020
 TGG  plan-5  CD2  0.020
 TGG  plan-5  CE2  0.020
 TGG  plan-5  OE2  0.020
 TGG  plan-5  OF2  0.020
 TGG  plan-6  CF2  0.020
 TGG  plan-6  CH2  0.020
 TGG  plan-6  OI2  0.020
 TGG  plan-6  OJ2  0.020

