# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:29:36 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: L-gamma-glutamyl-3-sulfino-L-alanylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(=O)N[C@@H](C[S](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
 GSF  GSF  L-gamma-glutamyl-3-sulfino-L-alanylglycine  ligand  37  22  .  2022-07-25  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_GSF
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
 GSF  CB1   C  CH2    0  -0.419   3.4542   0.5159  -0.0933
 GSF  CG1   C  CH2    0  -0.560   2.1814   1.3104   0.1720
 GSF  CD1   C  C      0   0.581   0.9597   0.6401  -0.4014
 GSF  OE1   O  O      0  -0.512   0.9346   0.1612  -1.5284
 GSF  C1    C  C      0   0.385   5.9163   0.2530   0.2710
 GSF  O11   O  OC    -1  -0.622   5.9368  -0.7784   0.9741
 GSF  O12   O  O      0  -0.608   6.7574   0.5819  -0.5892
 GSF  N1    N  NH2    0  -0.786   4.8466   2.5261  -0.0866
 GSF  CA1   C  CH1    0  -0.214   4.7021   1.1923   0.4771
 GSF  N2    N  NH1    0  -0.634  -0.1220   0.6228   0.4001
 GSF  CA2   C  CH1    0  -0.229  -1.3531  -0.0078   0.0184
 GSF  CB2   C  CH2    0  -0.607  -1.4414  -1.4816   0.4352
 GSF  SG2   S  S3     0   0.981  -0.0915  -2.4885  -0.2475
 GSF  O1S   O  O      0  -0.717   1.0935  -2.2215   0.6038
 GSF  O2S   O  OH1    0  -0.747  -0.7719  -3.8985   0.2785
 GSF  C2    C  C      0   0.559  -2.5192   0.7269   0.6864
 GSF  O2    O  O      0  -0.494  -2.3726   1.2959   1.7602
 GSF  N3    N  NH1    0  -0.627  -3.6713   0.6460   0.0297
 GSF  CA3   C  CH2    0  -0.411  -4.9209   1.1800   0.5098
 GSF  C3    C  C      0   0.401  -6.0581   0.8812  -0.4891
 GSF  O31   O  OC    -1  -0.607  -7.1777   1.3050  -0.1581
 GSF  O32   O  O      0  -0.599  -5.7548   0.2507  -1.5203
 GSF  HB11  H  HCH2   0   0.240   3.3572  -0.4829   0.3344
 GSF  HB12  H  HCH2   0   0.213   3.5799   0.3823  -1.1722
 GSF  HG11  H  HCH2   0   0.235   2.0605   1.4733   1.2463
 GSF  HG12  H  HCH2   0   0.266   2.2736   2.3019  -0.2791
 GSF  HN11  H  HNH2   0   0.335   5.5897   3.0067   0.4065
 GSF  HN12  H  HNH2   0   0.323   5.2015   2.4247  -1.0315
 GSF  HA1   H  HCH1   0   0.207   4.5528   1.3071   1.5573
 GSF  HN2   H  HNH1   0   0.396  -0.0532   0.9702   1.3440
 GSF  HA2   H  HCH1   0   0.296  -1.4539   0.0619  -1.0666
 GSF  HB21  H  HCH2   0   0.305  -1.3947  -1.5930   1.5221
 GSF  HB22  H  HCH2   0   0.297  -2.3740  -1.9130   0.0689
 GSF  H2S   H  HOH1   0   0.489  -0.5331  -4.6053  -0.3381
 GSF  HN3   H  HNH1   0   0.393  -3.7299   0.1840  -0.8683
 GSF  HA31  H  HCH2   0   0.247  -5.1774   0.7488   1.4818
 GSF  HA32  H  HCH2   0   0.246  -4.8485   2.2614   0.6572

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
 GSF  CB1  CG1   single  1.524  0.020  1.524
 GSF  CB1  CA1   single  1.530  0.020  1.530
 GSF  CB1  HB11  single  0.970  0.020  1.090
 GSF  CB1  HB12  single  0.970  0.020  1.090
 GSF  CG1  CD1   single  1.507  0.020  1.507
 GSF  CG1  HG11  single  0.970  0.020  1.090
 GSF  CG1  HG12  single  0.970  0.020  1.090
 GSF  CD1  OE1   double  1.225  0.020  1.225
 GSF  CD1  N2    single  1.346  0.020  1.346
 GSF  C1   O11   deloc   1.248  0.020  1.248
 GSF  C1   O12   deloc   1.247  0.020  1.247
 GSF  C1   CA1   single  1.549  0.020  1.549
 GSF  N1   CA1   single  1.455  0.020  1.455
 GSF  N1   HN11  single  0.890  0.020  1.040
 GSF  N1   HN12  single  0.890  0.020  1.040
 GSF  CA1  HA1   single  0.970  0.020  1.090
 GSF  N2   CA2   single  1.435  0.020  1.435
 GSF  N2   HN2   single  0.860  0.020  1.020
 GSF  CA2  CB2   single  1.534  0.020  1.534
 GSF  CA2  C2    single  1.532  0.020  1.532
 GSF  CA2  HA2   single  0.970  0.020  1.090
 GSF  CB2  SG2   single  1.817  0.020  1.817
 GSF  CB2  HB21  single  0.970  0.020  1.090
 GSF  CB2  HB22  single  0.970  0.020  1.090
 GSF  SG2  O1S   double  1.483  0.020  1.483
 GSF  SG2  O2S   single  1.652  0.020  1.652
 GSF  O2S  H2S   single  0.850  0.020  0.980
 GSF  C2   O2    double  1.224  0.020  1.224
 GSF  C2   N3    single  1.329  0.020  1.329
 GSF  N3   CA3   single  1.441  0.020  1.441
 GSF  N3   HN3   single  0.860  0.020  1.020
 GSF  CA3  C3    single  1.543  0.020  1.543
 GSF  CA3  HA31  single  0.970  0.020  1.090
 GSF  CA3  HA32  single  0.970  0.020  1.090
 GSF  C3   O31   deloc   1.242  0.020  1.242
 GSF  C3   O32   deloc   1.246  0.020  1.246

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
 GSF  HB12  CB1  HB11  106.56  3.000
 GSF  HB12  CB1  CA1   109.15  3.000
 GSF  HB11  CB1  CA1   109.34  3.000
 GSF  HB12  CB1  CG1   109.35  3.000
 GSF  HB11  CB1  CG1   109.57  3.000
 GSF  CA1   CB1  CG1   112.70  3.000
 GSF  HG12  CG1  HG11  106.24  3.000
 GSF  HG12  CG1  CD1   108.34  3.000
 GSF  HG11  CG1  CD1   110.52  3.000
 GSF  HG12  CG1  CB1   109.31  3.000
 GSF  HG11  CG1  CB1   109.95  3.000
 GSF  CD1   CG1  CB1   112.27  3.000
 GSF  N2    CD1  OE1   121.76  3.000
 GSF  N2    CD1  CG1   115.50  3.000
 GSF  OE1   CD1  CG1   122.73  3.000
 GSF  CA1   C1   O12   117.42  3.000
 GSF  CA1   C1   O11   116.04  3.000
 GSF  O12   C1   O11   126.52  3.000
 GSF  HN12  N1   HN11  104.14  3.000
 GSF  HN12  N1   CA1   107.69  3.000
 GSF  HN11  N1   CA1   108.61  3.000
 GSF  HA1   CA1  N1    107.41  3.000
 GSF  HA1   CA1  C1    107.54  3.000
 GSF  N1    CA1  C1    115.24  3.000
 GSF  HA1   CA1  CB1   107.61  3.000
 GSF  N1    CA1  CB1   109.98  3.000
 GSF  C1    CA1  CB1   108.77  3.000
 GSF  HN2   N2   CA2   117.33  3.000
 GSF  HN2   N2   CD1   119.88  3.000
 GSF  CA2   N2   CD1   122.45  3.000
 GSF  HA2   CA2  C2    109.42  3.000
 GSF  HA2   CA2  CB2   109.03  3.000
 GSF  C2    CA2  CB2   107.36  3.000
 GSF  HA2   CA2  N2    108.40  3.000
 GSF  C2    CA2  N2    109.05  3.000
 GSF  CB2   CA2  N2    113.54  3.000
 GSF  HB22  CB2  HB21  109.27  3.000
 GSF  HB22  CB2  SG2   106.85  3.000
 GSF  HB21  CB2  SG2   106.57  3.000
 GSF  HB22  CB2  CA2   109.75  3.000
 GSF  HB21  CB2  CA2   111.43  3.000
 GSF  SG2   CB2  CA2   112.79  3.000
 GSF  O2S   SG2  O1S   107.46  3.000
 GSF  O2S   SG2  CB2    92.71  3.000
 GSF  O1S   SG2  CB2   106.15  3.000
 GSF  H2S   O2S  SG2   108.60  3.000
 GSF  N3    C2   O2    124.46  3.000
 GSF  N3    C2   CA2   114.55  3.000
 GSF  O2    C2   CA2   120.95  3.000
 GSF  HN3   N3   CA3   114.50  3.000
 GSF  HN3   N3   C2    121.12  3.000
 GSF  CA3   N3   C2    124.38  3.000
 GSF  HA32  CA3  HA31  106.59  3.000
 GSF  HA32  CA3  C3    109.12  3.000
 GSF  HA31  CA3  C3    109.04  3.000
 GSF  HA32  CA3  N3    110.72  3.000
 GSF  HA31  CA3  N3    110.69  3.000
 GSF  C3    CA3  N3    110.59  3.000
 GSF  O32   C3   O31   127.77  3.000
 GSF  O32   C3   CA3   117.03  3.000
 GSF  O31   C3   CA3   115.20  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
 GSF  CONST_01  CA2  N2   CD1  CG1   180.00   0.0  0
 GSF  CONST_02  CA2  N2   CD1  OE1     0.00   0.0  0
 GSF  CONST_03  CA3  N3   C2   CA2   180.00   0.0  0
 GSF  CONST_04  CA3  N3   C2   O2      0.00   0.0  0
 GSF  CONST_05  HN2  N2   CD1  CG1     0.00   0.0  0
 GSF  CONST_06  HN3  N3   C2   CA2     0.00   0.0  0
 GSF  Var_01    OE1  CD1  CG1  CB1   -44.84  30.0  3
 GSF  Var_02    CA1  CB1  CG1  CD1   179.64  30.0  1
 GSF  Var_03    O1S  SG2  CB2  CA2    78.89  30.0  3
 GSF  Var_04    C3   CA3  N3   C2   -178.75  30.0  3
 GSF  Var_05    O31  C3   CA3  N3    179.98  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
 GSF  chir_01  CA1  CB1  C1   N1  negativ
 GSF  chir_02  CA2  N2   CB2  C2  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
 GSF  plan-1  CG1  0.020
 GSF  plan-1  CD1  0.020
 GSF  plan-1  OE1  0.020
 GSF  plan-1  N2   0.020
 GSF  plan-1  CA2  0.020
 GSF  plan-1  HN2  0.020
 GSF  plan-2  CA2  0.020
 GSF  plan-2  C2   0.020
 GSF  plan-2  O2   0.020
 GSF  plan-2  N3   0.020
 GSF  plan-2  CA3  0.020
 GSF  plan-2  HN3  0.020
 GSF  plan-3  C1   0.020
 GSF  plan-3  O11  0.020
 GSF  plan-3  O12  0.020
 GSF  plan-3  CA1  0.020
 GSF  plan-4  CA3  0.020
 GSF  plan-4  C3   0.020
 GSF  plan-4  O31  0.020
 GSF  plan-4  O32  0.020
 GSF  plan-5  CB2  0.020
 GSF  plan-5  SG2  0.020
 GSF  plan-5  O1S  0.020
 GSF  plan-5  O2S  0.020

