# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 13:54:52 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  49  28  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.439   7.6485  -0.7061   0.2827
 TGG  CO1   C  C     0   0.522   6.7600   0.0214   0.6499
 TGG  OT1   O  OH1   0  -0.593   6.7220   0.5737   1.8573
 TGG  CA1   C  CH1   0  -0.210   5.5487   0.4004  -0.1928
 TGG  NN1   N  NH2   0  -0.776   5.7091   0.1113  -1.5966
 TGG  CB1   C  CH2   0  -0.431   4.3108  -0.3123   0.3695
 TGG  CG1   C  CH2   0  -0.584   3.0423   0.1219  -0.3452
 TGG  CD1   C  C     0   0.577   1.8121  -0.6038   0.1447
 TGG  OE1   O  O     0  -0.488   1.8520  -1.6242   0.8139
 TGG  NN2   N  NH1   0  -0.640   0.6365  -0.0443  -0.2147
 TGG  CA2   C  CH1   0  -0.202  -0.6045  -0.7163   0.0544
 TGG  CO2   C  C     0   0.569  -0.6909  -2.0378  -0.7192
 TGG  OC2   O  O     0  -0.479  -0.1816  -2.1727  -1.8176
 TGG  NN3   N  NH1   0  -0.645  -1.4049  -2.9922  -0.1108
 TGG  CA3   C  CH2   0  -0.370  -1.6494  -4.2655  -0.7291
 TGG  CO3   C  C     0   0.521  -2.5174  -5.1189   0.1587
 TGG  OC3   O  O     0  -0.433  -2.9252  -4.7825   1.2409
 TGG  OT3   O  OH1   0  -0.584  -2.7679  -6.2863  -0.4062
 TGG  CB2   C  CH2   0  -0.577  -1.7819   0.1610  -0.3535
 TGG  SG2   S  S2    0   0.034  -1.6968   1.7322   0.5556
 TGG  CD2   C  CH1   0  -0.502  -3.2722   2.4906   0.0215
 TGG  CE2   C  C     0   0.591  -4.3517   1.9506   0.9266
 TGG  OE2   O  O     0  -0.436  -5.0289   0.9908   0.6538
 TGG  OF2   O  OH1   0  -0.582  -4.4400   2.6154   2.0676
 TGG  CF2   C  CH2   0  -0.573  -3.1224   4.0029   0.0497
 TGG  CH2   C  C     0   0.563  -2.2126   4.4945  -1.0479
 TGG  OI2   O  O     0  -0.433  -1.9840   3.8984  -2.0691
 TGG  OJ2   O  OH1   0  -0.589  -1.7223   5.6948  -0.7718
 TGG  HT1   H  HOH1  0   0.481   7.4812   0.2797   2.3826
 TGG  HA1   H  HCH1  0   0.270   5.4005   1.4796  -0.0800
 TGG  HN11  H  HNH2  0   0.356   6.4796   0.6415  -1.9821
 TGG  HN12  H  HNH2  0   0.344   5.9411  -0.8657  -1.7281
 TGG  HB11  H  HCH2  0   0.242   4.4455  -1.3927   0.2714
 TGG  HB12  H  HCH2  0   0.253   4.2217  -0.1031   1.4364
 TGG  HG11  H  HCH2  0   0.264   2.8972   1.2005  -0.2370
 TGG  HG12  H  HCH2  0   0.284   3.1390  -0.0598  -1.4191
 TGG  HN2   H  HNH1  0   0.405   0.6416   0.7079  -0.8864
 TGG  HA2   H  HCH1  0   0.290  -0.6805  -0.9183   1.1271
 TGG  HN3   H  HNH1  0   0.408  -1.7724  -2.8360   0.8157
 TGG  HA31  H  HCH2  0   0.294  -2.1455  -4.1475  -1.6967
 TGG  HA32  H  HCH2  0   0.294  -0.7154  -4.8015  -0.9236
 TGG  HT3   H  HOH1  0   0.491  -3.3247  -6.8297   0.1721
 TGG  HB21  H  HCH2  0   0.292  -1.7675   0.3619  -1.4267
 TGG  HB22  H  HCH2  0   0.303  -2.7124  -0.3508  -0.1106
 TGG  HD2   H  HCH1  0   0.329  -3.4814   2.1542  -0.9943
 TGG  HF2   H  HOH1  0   0.489  -5.1077   2.2094   2.6409
 TGG  HF21  H  HCH2  0   0.320  -4.0993   4.4710  -0.1159
 TGG  HF22  H  HCH2  0   0.296  -2.7730   4.3611   1.0186
 TGG  HJ2   H  HOH1  0   0.483  -1.1824   6.0117  -1.5117

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   double  1.206  0.020  1.206
 TGG  CO1  OT1   single  1.328  0.020  1.328
 TGG  CO1  CA1   single  1.524  0.020  1.524
 TGG  OT1  HT1   single  0.850  0.020  0.980
 TGG  CA1  NN1   single  1.442  0.020  1.442
 TGG  CA1  CB1   single  1.535  0.020  1.535
 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  1.519  0.020  1.519
 TGG  CB1  HB11  single  0.970  0.020  1.090
 TGG  CB1  HB12  single  0.970  0.020  1.090
 TGG  CG1  CD1   single  1.510  0.020  1.510
 TGG  CG1  HG11  single  0.970  0.020  1.090
 TGG  CG1  HG12  single  0.970  0.020  1.090
 TGG  CD1  OE1   double  1.221  0.020  1.221
 TGG  CD1  NN2   single  1.351  0.020  1.351
 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  1.524  0.020  1.524
 TGG  CA2  HA2   single  0.970  0.020  1.090
 TGG  CO2  OC2   double  1.218  0.020  1.218
 TGG  CO2  NN3   single  1.338  0.020  1.338
 TGG  NN3  CA3   single  1.436  0.020  1.436
 TGG  NN3  HN3   single  0.860  0.020  1.020
 TGG  CA3  CO3   single  1.507  0.020  1.507
 TGG  CA3  HA31  single  0.970  0.020  1.090
 TGG  CA3  HA32  single  0.970  0.020  1.090
 TGG  CO3  OC3   double  1.204  0.020  1.204
 TGG  CO3  OT3   single  1.321  0.020  1.321
 TGG  OT3  HT3   single  0.850  0.020  0.980
 TGG  CB2  SG2   single  1.817  0.020  1.817
 TGG  CB2  HB21  single  0.970  0.020  1.090
 TGG  CB2  HB22  single  0.970  0.020  1.090
 TGG  SG2  CD2   single  1.828  0.020  1.828
 TGG  CD2  CE2   single  1.509  0.020  1.509
 TGG  CD2  CF2   single  1.520  0.020  1.520
 TGG  CD2  HD2   single  0.970  0.020  1.090
 TGG  CE2  OE2   double  1.206  0.020  1.206
 TGG  CE2  OF2   single  1.323  0.020  1.323
 TGG  OF2  HF2   single  0.850  0.020  0.980
 TGG  CF2  CH2   single  1.508  0.020  1.508
 TGG  CF2  HF21  single  0.970  0.020  1.090
 TGG  CF2  HF22  single  0.970  0.020  1.090
 TGG  CH2  OI2   double  1.204  0.020  1.204
 TGG  CH2  OJ2   single  1.326  0.020  1.326
 TGG  OJ2  HJ2   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
 TGG  CA1   CO1  OT1   112.12  3.000
 TGG  CA1   CO1  OC1   124.58  3.000
 TGG  OT1   CO1  OC1   123.29  3.000
 TGG  HT1   OT1  CO1   110.13  3.000
 TGG  HA1   CA1  CB1   108.10  3.000
 TGG  HA1   CA1  NN1   108.23  3.000
 TGG  CB1   CA1  NN1   110.68  3.000
 TGG  HA1   CA1  CO1   107.20  3.000
 TGG  CB1   CA1  CO1   108.85  3.000
 TGG  NN1   CA1  CO1   113.59  3.000
 TGG  HN12  NN1  HN11  106.36  3.000
 TGG  HN12  NN1  CA1   110.20  3.000
 TGG  HN11  NN1  CA1   110.52  3.000
 TGG  HB12  CB1  HB11  106.70  3.000
 TGG  HB12  CB1  CG1   109.70  3.000
 TGG  HB11  CB1  CG1   110.06  3.000
 TGG  HB12  CB1  CA1   109.58  3.000
 TGG  HB11  CB1  CA1   109.06  3.000
 TGG  CG1   CB1  CA1   111.61  3.000
 TGG  HG12  CG1  HG11  105.83  3.000
 TGG  HG12  CG1  CD1   108.11  3.000
 TGG  HG11  CG1  CD1   109.50  3.000
 TGG  HG12  CG1  CB1   109.92  3.000
 TGG  HG11  CG1  CB1   110.24  3.000
 TGG  CD1   CG1  CB1   112.97  3.000
 TGG  NN2   CD1  OE1   121.37  3.000
 TGG  NN2   CD1  CG1   115.07  3.000
 TGG  OE1   CD1  CG1   123.56  3.000
 TGG  HN2   NN2  CA2   118.56  3.000
 TGG  HN2   NN2  CD1   118.80  3.000
 TGG  CA2   NN2  CD1   120.55  3.000
 TGG  HA2   CA2  CB2   108.36  3.000
 TGG  HA2   CA2  CO2   109.36  3.000
 TGG  CB2   CA2  CO2   108.52  3.000
 TGG  HA2   CA2  NN2   109.27  3.000
 TGG  CB2   CA2  NN2   110.36  3.000
 TGG  CO2   CA2  NN2   110.93  3.000
 TGG  NN3   CO2  OC2   123.64  3.000
 TGG  NN3   CO2  CA2   114.54  3.000
 TGG  OC2   CO2  CA2   121.78  3.000
 TGG  HN3   NN3  CA3   118.07  3.000
 TGG  HN3   NN3  CO2   120.09  3.000
 TGG  CA3   NN3  CO2   121.83  3.000
 TGG  HA32  CA3  HA31  106.43  3.000
 TGG  HA32  CA3  CO3   108.60  3.000
 TGG  HA31  CA3  CO3   108.73  3.000
 TGG  HA32  CA3  NN3   111.43  3.000
 TGG  HA31  CA3  NN3   111.25  3.000
 TGG  CO3   CA3  NN3   110.27  3.000
 TGG  OT3   CO3  OC3   124.54  3.000
 TGG  OT3   CO3  CA3   110.97  3.000
 TGG  OC3   CO3  CA3   124.49  3.000
 TGG  HT3   OT3  CO3   110.44  3.000
 TGG  HB22  CB2  HB21  108.47  3.000
 TGG  HB22  CB2  SG2   109.55  3.000
 TGG  HB21  CB2  SG2   109.38  3.000
 TGG  HB22  CB2  CA2   109.26  3.000
 TGG  HB21  CB2  CA2   111.03  3.000
 TGG  SG2   CB2  CA2   109.13  3.000
 TGG  CD2   SG2  CB2    99.92  3.000
 TGG  HD2   CD2  CF2   110.07  3.000
 TGG  HD2   CD2  CE2   108.13  3.000
 TGG  CF2   CD2  CE2   114.55  3.000
 TGG  HD2   CD2  SG2   108.03  3.000
 TGG  CF2   CD2  SG2   108.81  3.000
 TGG  CE2   CD2  SG2   107.03  3.000
 TGG  OF2   CE2  OE2   123.87  3.000
 TGG  OF2   CE2  CD2   112.66  3.000
 TGG  OE2   CE2  CD2   123.43  3.000
 TGG  HF2   OF2  CE2   110.21  3.000
 TGG  HF22  CF2  HF21  106.24  3.000
 TGG  HF22  CF2  CH2   110.26  3.000
 TGG  HF21  CF2  CH2   106.78  3.000
 TGG  HF22  CF2  CD2   112.01  3.000
 TGG  HF21  CF2  CD2   109.53  3.000
 TGG  CH2   CF2  CD2   111.73  3.000
 TGG  OJ2   CH2  OI2   123.68  3.000
 TGG  OJ2   CH2  CF2   111.51  3.000
 TGG  OI2   CH2  CF2   124.77  3.000
 TGG  HJ2   OJ2  CH2   110.06  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  CONST_07  HT1   OT1  CO1  OC1     0.00   0.0  0
 TGG  CONST_08  HT3   OT3  CO3  CA3   180.00   0.0  0
 TGG  CONST_09  HF2   OF2  CE2  CD2   180.00   0.0  0
 TGG  CONST_10  HJ2   OJ2  CH2  CF2   180.00   0.0  0
 TGG  Var_01    CD1   CG1  CB1  CA1   177.58  30.0  3
 TGG  Var_02    OE1   CD1  CG1  CB1   -15.39  30.0  3
 TGG  Var_03    CO3   CA3  NN3  CO2  -177.99  30.0  3
 TGG  Var_04    OC3   CO3  CA3  NN3    -1.15  30.0  3
 TGG  Var_05    OI2   CH2  CF2  CD2    23.32  30.0  3
 TGG  Var_06    HB21  CB2  SG2  CD2    63.86  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-3  HT1  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-4  HT3  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-5  HF2  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
 TGG  plan-6  HJ2  0.020

