# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct 20 16:21:28 2020
#
#   Inital geometry file: a 93 line input string
#   Ligand name: L-gamma-glutamyl-L-cysteinylglycine
#   CSD Mogul values: True
#   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 35 20 .
2020-10-20 2020-10-20
;
CIF prepared directly in eLBOW
;
#
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    .       4.7600    2.2440    0.1850
GSH         CA1    C   CH1    0    .       4.7940    0.7910    0.4040
GSH         C1     C   C      0    .       6.0050    0.2090   -0.2780
GSH         O11    O   O      0    .       6.5540    0.8230   -1.1630
GSH         O12    O   OC    -1    .       6.4750   -0.9910    0.0970
GSH         CB1    C   CH2    0    .       3.5280    0.1580   -0.1770
GSH         CG1    C   CH2    0    .       2.3070    0.6550    0.6000
GSH         CD1    C   C      0    .       1.0600    0.0310    0.0280
GSH         OE1    O   O      0    .       1.1400   -0.7360   -0.9080
GSH         N2     N   NH1    0    .      -0.1440    0.3260    0.5570
GSH         CA2    C   CH1    0    .      -1.3560   -0.2810    0.0010
GSH         C2     C   C      0    .      -2.5400    0.6040    0.2940
GSH         O2     O   O      0    .      -2.3870    1.6390    0.9070
GSH         CB2    C   CH2    0    .      -1.5760   -1.6550    0.6370
GSH         SG2    S   S2     0    .      -0.1510   -2.7200    0.2840
GSH         N3     N   NH1    0    .      -3.7700    0.2440   -0.1250
GSH         CA3    C   CH2    0    .      -4.9210    1.1040    0.1600
GSH         C3     C   C      0    .      -6.1680    0.4800   -0.4120
GSH         O31    O   O      0    .      -6.1020   -0.5740   -0.9970
GSH         O32    O   OC    -1    .      -7.3520    1.0970   -0.2710
GSH        HN11    H   HNH2   0    .       5.5540    2.6930    0.6160
GSH        HN12    H   HNH2   0    .       4.7120    2.4600   -0.7990
GSH         HA1    H   HCH1   0    .       4.8460    0.5860    1.4730
GSH        HB12    H   HCH2   0    .       3.4300    0.4370   -1.2260
GSH        HB13    H   HCH2   0    .       3.5940   -0.9270   -0.0940
GSH        HG12    H   HCH2   0    .       2.4050    0.3760    1.6490
GSH        HG13    H   HCH2   0    .       2.2410    1.7400    0.5170
GSH         HN2    H   HNH1   0    .      -0.2080    0.9390    1.3050
GSH         HA2    H   HCH1   0    .      -1.2450   -0.3930   -1.0780
GSH        HB22    H   HCH2   0    .      -1.6880   -1.5430    1.7150
GSH        HB23    H   HCH2   0    .      -2.4780   -2.1060    0.2230
GSH         HSG    H   HSH1   0    .      -0.4770   -3.8740    0.8920
GSH         HN3    H   HNH1   0    .      -3.8930   -0.5840   -0.6150
GSH        HA31    H   HCH2   0    .      -5.0330    1.2170    1.2380
GSH        HA32    H   HCH2   0    .      -4.7650    2.0830   -0.2930
#
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        1.472 0.020     1.472
GSH   N1     HN11   single        0.890 0.018     1.040
GSH   N1     HN12   single        0.890 0.018     1.040
GSH   CA1     C1    single        1.535 0.018     1.535
GSH   CA1     CB1   single        1.526 0.012     1.526
GSH   CA1     HA1   single        0.970 0.010     1.090
GSH   C1      O11   deloc         1.213 0.010     1.213
GSH   C1      O12   deloc         1.307 0.019     1.307
GSH   CB1     CG1   single        1.528 0.022     1.528
GSH   CB1    HB12   single        0.970 0.018     1.090
GSH   CB1    HB13   single        0.970 0.018     1.090
GSH   CG1     CD1   single        1.509 0.018     1.509
GSH   CG1    HG12   single        0.970 0.012     1.090
GSH   CG1    HG13   single        0.970 0.012     1.090
GSH   CD1     OE1   double        1.228 0.012     1.228
GSH   CD1     N2    single        1.336 0.012     1.336
GSH   N2      CA2   single        1.453 0.010     1.453
GSH   N2      HN2   single        0.860 0.011     1.020
GSH   CA2     C2    single        1.528 0.011     1.528
GSH   CA2     CB2   single        1.525 0.011     1.525
GSH   CA2     HA2   single        0.970 0.010     1.090
GSH   C2      O2    double        1.227 0.010     1.227
GSH   C2      N3    single        1.333 0.013     1.333
GSH   CB2     SG2   single        1.811 0.012     1.811
GSH   CB2    HB22   single        0.970 0.010     1.090
GSH   CB2    HB23   single        0.970 0.010     1.090
GSH   SG2     HSG   single        1.200 0.010     1.300
GSH   N3      CA3   single        1.447 0.010     1.447
GSH   N3      HN3   single        0.860 0.010     1.020
GSH   CA3     C3    single        1.506 0.010     1.506
GSH   CA3    HA31   single        0.970 0.011     1.090
GSH   CA3    HA32   single        0.970 0.011     1.090
GSH   C3      O31   deloc         1.214 0.011     1.214
GSH   C3      O32   deloc         1.308 0.020     1.308
#
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         111.04 3.000
GSH  HN12     N1      CA1         110.99 3.000
GSH  HN11     N1      CA1         110.98 3.000
GSH   HA1     CA1     CB1         124.92 3.000
GSH   HA1     CA1     C1          124.92 3.000
GSH   CB1     CA1     C1          109.47 3.000
GSH   HA1     CA1     N1          124.92 3.000
GSH   CB1     CA1     N1          110.17 1.000
GSH   C1      CA1     N1          108.69 1.054
GSH   O12     C1      O11         124.30 1.450
GSH   O12     C1      CA1         115.28 2.880
GSH   O11     C1      CA1         119.05 3.112
GSH  HB13     CB1    HB12         109.48 3.000
GSH  HB13     CB1     CG1         109.44 3.000
GSH  HB12     CB1     CG1         109.50 3.000
GSH  HB13     CB1     CA1         109.44 3.000
GSH  HB12     CB1     CA1         109.51 3.000
GSH   CG1     CB1     CA1         109.45 3.000
GSH  HG13     CG1    HG12         109.48 3.000
GSH  HG13     CG1     CD1         109.46 3.000
GSH  HG12     CG1     CD1         109.49 3.000
GSH  HG13     CG1     CB1         109.44 3.000
GSH  HG12     CG1     CB1         109.50 3.000
GSH   CD1     CG1     CB1         111.98 2.406
GSH   N2      CD1     OE1         122.85 1.125
GSH   N2      CD1     CG1         115.92 1.000
GSH   OE1     CD1     CG1         121.95 1.424
GSH   HN2     N2      CA2         118.99 3.000
GSH   HN2     N2      CD1         118.99 3.000
GSH   CA2     N2      CD1         122.01 1.661
GSH   HA2     CA2     CB2         124.87 3.000
GSH   HA2     CA2     C2          124.87 3.000
GSH   CB2     CA2     C2          110.26 1.000
GSH   HA2     CA2     N2          124.87 3.000
GSH   CB2     CA2     N2          111.12 1.223
GSH   C2      CA2     N2          111.10 2.454
GSH   N3      C2      O2          123.12 1.363
GSH   N3      C2      CA2         116.32 1.341
GSH   O2      C2      CA2         120.61 1.390
GSH  HB23     CB2    HB22         109.46 3.000
GSH  HB23     CB2     SG2         109.47 3.000
GSH  HB22     CB2     SG2         109.49 3.000
GSH  HB23     CB2     CA2         109.43 3.000
GSH  HB22     CB2     CA2         109.50 3.000
GSH   SG2     CB2     CA2         114.04 1.000
GSH   HSG     SG2     CB2         103.03 3.000
GSH   HN3     N3      CA3         119.26 3.000
GSH   HN3     N3      C2          119.26 3.000
GSH   CA3     N3      C2          121.49 1.674
GSH  HA32     CA3    HA31         109.43 3.000
GSH  HA32     CA3     C3          109.42 3.000
GSH  HA31     CA3     C3          109.47 3.000
GSH  HA32     CA3     N3          109.51 3.000
GSH  HA31     CA3     N3          109.52 3.000
GSH   C3      CA3     N3          112.81 1.646
GSH   O32     C3      O31         123.57 1.695
GSH   O32     C3      CA3         111.89 2.434
GSH   O31     C3      CA3         123.68 2.251
#
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        -179.98   0.0 0
GSH CONST_02       CA2     N2      CD1     OE1           0.03   0.0 0
GSH CONST_03       CA3     N3      C2      CA2         179.99   0.0 0
GSH CONST_04       CA3     N3      C2      O2            0.03   0.0 0
GSH CONST_05       HN2     N2      CD1     CG1          -0.01   0.0 0
GSH CONST_06       HN3     N3      C2      CA2          -0.02   0.0 0
GSH Var_01         CD1     CG1     CB1     CA1        -179.98  30.0 3
GSH Var_02         OE1     CD1     CG1     CB1           0.04  30.0 3
GSH Var_03         C3      CA3     N3      C2          179.98  30.0 3
GSH Var_04         O31     C3      CA3     N3            0.01  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-4    CA3 0.020
GSH plan-4     C3 0.020
GSH plan-4    O31 0.020
GSH plan-4    O32 0.020
