# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct 21 13:29:34 2020
#
#   Inital geometry file: a 103 line input string
#   Ligand name: L-gamma-glutamyl-3-sulfo-L-alanylglycine
#   CSD Mogul values: True
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(=O)N[C@@H](C[S](O)(=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
GTS        GTS 'L-gamma-glutamyl-3-sulfo-L-alanylglycine' ligand 37 23 .
2020-10-21 2020-10-21
;
CIF prepared directly in eLBOW
;
#
data_comp_GTS
#
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
GTS         N1     N   NH2    0    .       2.5870    0.5570    4.7090
GTS         CA1    C   CH1    0    .       1.1250    0.4570    4.8010
GTS         C1     C   C      0    .       0.7530   -0.3870    5.9920
GTS         O11    O   O      0    .       1.4920   -1.2680    6.3620
GTS         O12    O   OC    -1    .      -0.3990   -0.1610    6.6420
GTS         CB1    C   CH2    0    .       0.5760   -0.1860    3.5270
GTS         CG1    C   CH2    0    .       0.9540    0.6710    2.3180
GTS         CD1    C   C      0    .       0.4130    0.0360    1.0620
GTS         OE1    O   O      0    .      -0.2110   -1.0000    1.1280
GTS         N2     N   NH1    0    .       0.6250    0.6200   -0.1330
GTS         CA2    C   CH1    0    .       0.1000    0.0030   -1.3530
GTS         C2     C   C      0    .       1.0010    0.3380   -2.5130
GTS         O2     O   O      0    .       1.9850    1.0250   -2.3380
GTS         CB2    C   CH2    0    .      -1.3060    0.5360   -1.6290
GTS         SG2    S   S      0    .      -2.3910    0.1320   -0.2320
GTS         O1S    O   OS     0    .      -2.6640   -1.2600   -0.1670
GTS         O2S    O   OS     0    .      -2.0620    0.8920    0.9220
GTS         O3S    O   OS    -1    .      -3.7310    0.7190   -0.6530
GTS         N3     N   NH1    0    .       0.7130   -0.1250   -3.7460
GTS         CA3    C   CH2    0    .       1.5890    0.2000   -4.8740
GTS         C3     C   C      0    .       1.0490   -0.4340   -6.1290
GTS         O31    O   OC    -1    .       1.6930   -0.2690   -7.2950
GTS         O32    O   O      0    .       0.0360   -1.0910   -6.0860
GTS        HN11    H   HNH2   0    .       2.7910    1.0400    3.8470
GTS        HN12    H   HNH2   0    .       2.9360   -0.3830    4.6040
GTS         HA1    H   HCH1   0    .       0.6990    1.4540    4.9160
GTS        HB11    H   HCH2   0    .       1.0020   -1.1830    3.4120
GTS        HB12    H   HCH2   0    .      -0.5080   -0.2600    3.5950
GTS        HG11    H   HCH2   0    .       0.5280    1.6680    2.4330
GTS        HG12    H   HCH2   0    .       2.0390    0.7450    2.2490
GTS         HN2    H   HNH1   0    .       1.1260    1.4500   -0.1850
GTS         HA2    H   HCH1   0    .       0.0600   -1.0780   -1.2250
GTS        HB21    H   HCH2   0    .      -1.2660    1.6180   -1.7570
GTS        HB22    H   HCH2   0    .      -1.6970    0.0770   -2.5370
GTS         HN3    H   HNH1   0    .      -0.0730   -0.6740   -3.8860
GTS        HA31    H   HCH2   0    .       1.6290    1.2820   -5.0020
GTS        HA32    H   HCH2   0    .       2.5920   -0.1780   -4.6770
#
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
GTS   N1      CA1   single        1.472 0.020     1.472
GTS   N1     HN11   single        0.890 0.018     1.040
GTS   N1     HN12   single        0.890 0.018     1.040
GTS   CA1     C1    single        1.535 0.018     1.535
GTS   CA1     CB1   single        1.526 0.012     1.526
GTS   CA1     HA1   single        0.970 0.010     1.090
GTS   C1      O11   deloc         1.213 0.010     1.213
GTS   C1      O12   deloc         1.307 0.019     1.307
GTS   CB1     CG1   single        1.528 0.022     1.528
GTS   CB1    HB11   single        0.970 0.018     1.090
GTS   CB1    HB12   single        0.970 0.018     1.090
GTS   CG1     CD1   single        1.509 0.018     1.509
GTS   CG1    HG11   single        0.970 0.012     1.090
GTS   CG1    HG12   single        0.970 0.012     1.090
GTS   CD1     OE1   double        1.228 0.012     1.228
GTS   CD1     N2    single        1.336 0.012     1.336
GTS   N2      CA2   single        1.453 0.010     1.453
GTS   N2      HN2   single        0.860 0.011     1.020
GTS   CA2     C2    single        1.528 0.011     1.528
GTS   CA2     CB2   single        1.529 0.011     1.529
GTS   CA2     HA2   single        0.970 0.011     1.090
GTS   C2      O2    double        1.227 0.011     1.227
GTS   C2      N3    single        1.333 0.013     1.333
GTS   CB2     SG2   single        1.772 0.012     1.772
GTS   CB2    HB21   single        0.970 0.010     1.090
GTS   CB2    HB22   single        0.970 0.010     1.090
GTS   SG2     O1S   deloc         1.443 0.010     1.443
GTS   SG2     O2S   deloc         1.443 0.014     1.443
GTS   SG2     O3S   deloc         1.482 0.014     1.482
GTS   N3      CA3   single        1.447 0.036     1.447
GTS   N3      HN3   single        0.860 0.010     1.020
GTS   CA3     C3    single        1.506 0.010     1.506
GTS   CA3    HA31   single        0.970 0.011     1.090
GTS   CA3    HA32   single        0.970 0.011     1.090
GTS   C3      O31   deloc         1.308 0.011     1.308
GTS   C3      O32   deloc         1.214 0.023     1.214
#
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
GTS  HN12     N1     HN11         106.70 3.000
GTS  HN12     N1      CA1         106.72 3.000
GTS  HN11     N1      CA1         106.71 3.000
GTS   HA1     CA1     CB1         124.92 3.000
GTS   HA1     CA1     C1          124.92 3.000
GTS   CB1     CA1     C1          109.54 3.000
GTS   HA1     CA1     N1          124.92 3.000
GTS   CB1     CA1     N1          110.17 1.000
GTS   C1      CA1     N1          108.69 1.054
GTS   O12     C1      O11         124.30 1.450
GTS   O12     C1      CA1         115.28 2.880
GTS   O11     C1      CA1         119.05 3.112
GTS  HB12     CB1    HB11         109.48 3.000
GTS  HB12     CB1     CG1         109.49 3.000
GTS  HB11     CB1     CG1         109.42 3.000
GTS  HB12     CB1     CA1         109.52 3.000
GTS  HB11     CB1     CA1         109.40 3.000
GTS   CG1     CB1     CA1         109.53 3.000
GTS  HG12     CG1    HG11         109.49 3.000
GTS  HG12     CG1     CD1         109.46 3.000
GTS  HG11     CG1     CD1         109.44 3.000
GTS  HG12     CG1     CB1         109.52 3.000
GTS  HG11     CG1     CB1         109.42 3.000
GTS   CD1     CG1     CB1         111.98 2.406
GTS   N2      CD1     OE1         122.85 1.125
GTS   N2      CD1     CG1         115.92 1.000
GTS   OE1     CD1     CG1         121.95 1.424
GTS   HN2     N2      CA2         118.99 3.000
GTS   HN2     N2      CD1         118.99 3.000
GTS   CA2     N2      CD1         122.01 1.661
GTS   HA2     CA2     CB2         124.45 3.000
GTS   HA2     CA2     C2          124.45 3.000
GTS   CB2     CA2     C2          109.48 3.000
GTS   HA2     CA2     N2          124.45 3.000
GTS   CB2     CA2     N2          109.46 3.000
GTS   C2      CA2     N2          111.10 2.454
GTS   N3      C2      O2          123.12 1.363
GTS   N3      C2      CA2         116.32 1.341
GTS   O2      C2      CA2         120.61 1.390
GTS  HB22     CB2    HB21         109.47 3.000
GTS  HB22     CB2     SG2         109.46 3.000
GTS  HB21     CB2     SG2         109.47 3.000
GTS  HB22     CB2     CA2         109.48 3.000
GTS  HB21     CB2     CA2         109.48 3.000
GTS   SG2     CB2     CA2         109.47 3.000
GTS   O3S     SG2     O2S         111.07 2.120
GTS   O3S     SG2     O1S         111.07 2.120
GTS   O2S     SG2     O1S         114.52 2.451
GTS   O3S     SG2     CB2         105.01 1.000
GTS   O2S     SG2     CB2         107.56 1.000
GTS   O1S     SG2     CB2         107.56 1.000
GTS   HN3     N3      CA3         119.26 3.000
GTS   HN3     N3      C2          119.26 3.000
GTS   CA3     N3      C2          121.49 1.674
GTS  HA32     CA3    HA31         109.37 3.000
GTS  HA32     CA3     C3          109.55 3.000
GTS  HA31     CA3     C3          109.46 3.000
GTS  HA32     CA3     N3          109.53 3.000
GTS  HA31     CA3     N3          109.42 3.000
GTS   C3      CA3     N3          112.81 1.646
GTS   O32     C3      O31         123.57 1.695
GTS   O32     C3      CA3         123.68 2.251
GTS   O31     C3      CA3         111.89 2.434
#
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
GTS CONST_01       CA2     N2      CD1     CG1         179.98   0.0 0
GTS CONST_02       CA2     N2      CD1     OE1           0.05   0.0 0
GTS CONST_03       CA3     N3      C2      CA2        -179.98   0.0 0
GTS CONST_04       CA3     N3      C2      O2            0.08   0.0 0
GTS CONST_05       HN2     N2      CD1     CG1          -0.02   0.0 0
GTS CONST_06       HN3     N3      C2      CA2          -0.06   0.0 0
GTS Var_01         CD1     CG1     CB1     CA1         179.97  30.0 3
GTS Var_02         OE1     CD1     CG1     CB1          -0.10  30.0 3
GTS Var_03         O1S     SG2     CB2     CA2         -70.26  30.0 3
GTS Var_04         C3      CA3     N3      C2          179.98  30.0 3
GTS Var_05         O31     C3      CA3     N3          179.96  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
GTS chir_01   CA1     N1      C1      CB1   positiv
GTS 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
GTS plan-1    CG1 0.020
GTS plan-1    CD1 0.020
GTS plan-1    OE1 0.020
GTS plan-1     N2 0.020
GTS plan-1    CA2 0.020
GTS plan-1    HN2 0.020
GTS plan-2    CA2 0.020
GTS plan-2     C2 0.020
GTS plan-2     O2 0.020
GTS plan-2     N3 0.020
GTS plan-2    CA3 0.020
GTS plan-2    HN3 0.020
GTS plan-3    CA1 0.020
GTS plan-3     C1 0.020
GTS plan-3    O11 0.020
GTS plan-3    O12 0.020
GTS plan-4    CA3 0.020
GTS plan-4     C3 0.020
GTS plan-4    O31 0.020
GTS plan-4    O32 0.020
