# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:28:13 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  39  22  .  2022-07-25  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.435   3.4603   0.6028  -0.2704
 GSF  CG1   C  CH2   0  -0.566   2.1904   1.3045   0.1898
 GSF  CD1   C  C     0   0.583   0.9571   0.6727  -0.4072
 GSF  OE1   O  O     0  -0.501   0.9262   0.2333  -1.5481
 GSF  C1    C  C     0   0.521   5.9261   0.3854  -0.0328
 GSF  O11   O  OH1   0  -0.593   5.9358  -0.8125   0.5410
 GSF  O12   O  O     0  -0.439   6.7767   0.7577  -0.8017
 GSF  N1    N  NH2   0  -0.777   4.8267   2.6090   0.0576
 GSF  CA1   C  CH1   0  -0.210   4.7117   1.2079   0.3786
 GSF  N2    N  NH1   0  -0.634  -0.1225   0.6481   0.3995
 GSF  CA2   C  CH1   0  -0.238  -1.3422  -0.0069   0.0217
 GSF  CB2   C  CH2   0  -0.608  -1.4094  -1.4716   0.4729
 GSF  SG2   S  S3    0   0.985  -0.0460  -2.4675  -0.1998
 GSF  O1S   O  O     0  -0.718   1.1475  -2.1429   0.6203
 GSF  O2S   O  OH1   0  -0.745  -0.6812  -3.8727   0.3847
 GSF  C2    C  C     0   0.576  -2.5260   0.7246   0.6552
 GSF  O2    O  O     0  -0.477  -2.4187   1.3188   1.7151
 GSF  N3    N  NH1   0  -0.644  -3.6722   0.6131  -0.0223
 GSF  CA3   C  CH2   0  -0.371  -4.9061   1.1643   0.4673
 GSF  C3    C  C     0   0.523  -6.0371   0.7976  -0.4593
 GSF  O31   O  OH1   0  -0.583  -7.1852   1.2786  -0.0193
 GSF  O32   O  O     0  -0.433  -5.9077   0.1528  -1.4685
 GSF  HB11  H  HCH2  0   0.255   3.3929  -0.4578  -0.0250
 GSF  HB12  H  HCH2  0   0.241   3.5503   0.6695  -1.3576
 GSF  HG11  H  HCH2  0   0.251   2.1320   1.2935   1.2812
 GSF  HG12  H  HCH2  0   0.280   2.2167   2.3565  -0.1044
 GSF  H11   H  HOH1  0   0.481   6.6967  -1.3251   0.2293
 GSF  HN11  H  HNH2  0   0.356   5.6110   3.0220   0.5448
 GSF  HN12  H  HNH2  0   0.344   5.0112   2.7272  -0.9312
 GSF  HA1   H  HCH1  0   0.270   4.6086   1.1103   1.4644
 GSF  HN2   H  HNH1  0   0.400  -0.0292   0.9379   1.3605
 GSF  HA2   H  HCH1  0   0.306  -1.4319   0.0362  -1.0654
 GSF  HB21  H  HCH2  0   0.309  -1.3554  -1.5588   1.5616
 GSF  HB22  H  HCH2  0   0.302  -2.3360  -1.9266   0.1203
 GSF  H2S   H  HOH1  0   0.491  -0.4424  -4.5944  -0.2147
 GSF  HN3   H  HNH1  0   0.413  -3.6859   0.1438  -0.9157
 GSF  HA31  H  HCH2  0   0.297  -5.1354   0.7901   1.4687
 GSF  HA32  H  HCH2  0   0.296  -4.8559   2.2547   0.5435
 GSF  H31   H  HOH1  0   0.491  -7.9053   1.0429  -0.6241

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  1.522  0.020  1.522
 GSF  CB1  CA1   single  1.534  0.020  1.534
 GSF  CB1  HB11  single  0.970  0.020  1.090
 GSF  CB1  HB12  single  0.970  0.020  1.090
 GSF  CG1  CD1   single  1.509  0.020  1.509
 GSF  CG1  HG11  single  0.970  0.020  1.090
 GSF  CG1  HG12  single  0.970  0.020  1.090
 GSF  CD1  OE1   double  1.223  0.020  1.223
 GSF  CD1  N2    single  1.348  0.020  1.348
 GSF  C1   O11   single  1.328  0.020  1.328
 GSF  C1   O12   double  1.206  0.020  1.206
 GSF  C1   CA1   single  1.523  0.020  1.523
 GSF  O11  H11   single  0.850  0.020  0.980
 GSF  N1   CA1   single  1.442  0.020  1.442
 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  1.529  0.020  1.529
 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  1.484  0.020  1.484
 GSF  SG2  O2S   single  1.649  0.020  1.649
 GSF  O2S  H2S   single  0.850  0.020  0.980
 GSF  C2   O2    double  1.220  0.020  1.220
 GSF  C2   N3    single  1.336  0.020  1.336
 GSF  N3   CA3   single  1.437  0.020  1.437
 GSF  N3   HN3   single  0.860  0.020  1.020
 GSF  CA3  C3    single  1.507  0.020  1.507
 GSF  CA3  HA31  single  0.970  0.020  1.090
 GSF  CA3  HA32  single  0.970  0.020  1.090
 GSF  C3   O31   single  1.320  0.020  1.320
 GSF  C3   O32   double  1.205  0.020  1.205
 GSF  O31  H31   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
 GSF  HB12  CB1  HB11  106.75  3.000
 GSF  HB12  CB1  CA1   109.24  3.000
 GSF  HB11  CB1  CA1   109.81  3.000
 GSF  HB12  CB1  CG1   109.96  3.000
 GSF  HB11  CB1  CG1   109.20  3.000
 GSF  CA1   CB1  CG1   111.76  3.000
 GSF  HG12  CG1  HG11  106.25  3.000
 GSF  HG12  CG1  CD1   108.44  3.000
 GSF  HG11  CG1  CD1   110.32  3.000
 GSF  HG12  CG1  CB1   110.02  3.000
 GSF  HG11  CG1  CB1   109.99  3.000
 GSF  CD1   CG1  CB1   111.67  3.000
 GSF  N2    CD1  OE1   122.11  3.000
 GSF  N2    CD1  CG1   115.18  3.000
 GSF  OE1   CD1  CG1   122.70  3.000
 GSF  CA1   C1   O12   124.61  3.000
 GSF  CA1   C1   O11   112.10  3.000
 GSF  O12   C1   O11   123.29  3.000
 GSF  H11   O11  C1    110.11  3.000
 GSF  HN12  N1   HN11  106.34  3.000
 GSF  HN12  N1   CA1   110.20  3.000
 GSF  HN11  N1   CA1   110.57  3.000
 GSF  HA1   CA1  N1    108.36  3.000
 GSF  HA1   CA1  C1    107.14  3.000
 GSF  N1    CA1  C1    113.64  3.000
 GSF  HA1   CA1  CB1   107.91  3.000
 GSF  N1    CA1  CB1   110.74  3.000
 GSF  C1    CA1  CB1   108.85  3.000
 GSF  HN2   N2   CA2   117.44  3.000
 GSF  HN2   N2   CD1   119.41  3.000
 GSF  CA2   N2   CD1   122.11  3.000
 GSF  HA2   CA2  C2    109.27  3.000
 GSF  HA2   CA2  CB2   109.09  3.000
 GSF  C2    CA2  CB2   107.52  3.000
 GSF  HA2   CA2  N2    108.30  3.000
 GSF  C2    CA2  N2    109.31  3.000
 GSF  CB2   CA2  N2    113.30  3.000
 GSF  HB22  CB2  HB21  109.30  3.000
 GSF  HB22  CB2  SG2   106.80  3.000
 GSF  HB21  CB2  SG2   106.72  3.000
 GSF  HB22  CB2  CA2   109.90  3.000
 GSF  HB21  CB2  CA2   111.51  3.000
 GSF  SG2   CB2  CA2   112.42  3.000
 GSF  O2S   SG2  O1S   107.47  3.000
 GSF  O2S   SG2  CB2    92.68  3.000
 GSF  O1S   SG2  CB2   106.20  3.000
 GSF  H2S   O2S  SG2   108.71  3.000
 GSF  N3    C2   O2    123.83  3.000
 GSF  N3    C2   CA2   114.47  3.000
 GSF  O2    C2   CA2   121.66  3.000
 GSF  HN3   N3   CA3   117.92  3.000
 GSF  HN3   N3   C2    119.95  3.000
 GSF  CA3   N3   C2    122.12  3.000
 GSF  HA32  CA3  HA31  106.67  3.000
 GSF  HA32  CA3  C3    108.65  3.000
 GSF  HA31  CA3  C3    108.80  3.000
 GSF  HA32  CA3  N3    111.50  3.000
 GSF  HA31  CA3  N3    111.15  3.000
 GSF  C3    CA3  N3    109.96  3.000
 GSF  O32   C3   O31   124.58  3.000
 GSF  O32   C3   CA3   124.38  3.000
 GSF  O31   C3   CA3   111.04  3.000
 GSF  H31   O31  C3    110.45  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  CONST_07  H11  O11  C1   O12     0.00   0.0  0
 GSF  CONST_08  H31  O31  C3   CA3   180.00   0.0  0
 GSF  Var_01    OE1  CD1  CG1  CB1   -36.82  30.0  3
 GSF  Var_02    CA1  CB1  CG1  CD1  -177.74  30.0  1
 GSF  Var_03    O1S  SG2  CB2  CA2    77.78  30.0  3
 GSF  Var_04    C3   CA3  N3   C2   -176.02  30.0  3
 GSF  Var_05    O31  C3   CA3  N3    179.14  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-3  H11  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-4  H31  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

