# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 06:21:18 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: L-gamma-glutamyl-S-[(9S,10S)-9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)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
 GBX  GBX  L-gamma-glutamyl-S-[(9S,10S)-9-hydroxy-7,8-dioxo-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]-L-cysteinylglycine  ligand  70  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GBX
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
 GBX  O2    O  O     0  -0.465  17.3590  13.3724  12.7296
 GBX  C1    C  C     0   0.541  22.1169   7.9977  14.3398
 GBX  C2    C  C     0   0.580  16.9577  12.7023  11.7963
 GBX  C3    C  C     0   0.539  17.1871  15.5120  10.4337
 GBX  N1    N  NH2   0  -0.788  22.9922   6.8273  12.4155
 GBX  C7    C  C     0   0.268  16.0767   9.4237   7.8863
 GBX  N2    N  NH1   0  -0.621  18.3403  10.7580  12.3552
 GBX  N3    N  NH1   0  -0.630  16.2782  13.2157  10.7569
 GBX  CA1   C  CH1   0  -0.197  22.3923   8.0783  12.8508
 GBX  O12   O  OH1   0  -0.590  21.3706   6.9447  14.6481
 GBX  CB1   C  CH2   0  -0.451  21.1259   8.4772  12.0811
 GBX  CG1   C  CH2   0  -0.592  20.5614   9.8316  12.4987
 GBX  CD1   C  C     0   0.585  19.3628  10.2197  11.6634
 GBX  OE1   O  O     0  -0.492  19.3295  10.0524  10.4522
 GBX  CA2   C  CH1   0  -0.210  17.1073  11.1819  11.7619
 GBX  CB2   C  CH2   0  -0.589  15.9067  10.5827  12.4998
 GBX  SG2   S  S2    0   0.046  15.7046   8.7934  12.3606
 GBX  CA3   C  CH2   0  -0.418  15.9879  14.6178  10.6763
 GBX  O31   O  O     0  -0.445  17.1641  16.6971  10.6481
 GBX  O32   O  OH1   0  -0.579  18.2238  14.8660   9.9308
 GBX  O7    O  O     0  -0.346  16.5302   9.8034   6.8344
 GBX  C8    C  C     0   0.319  16.4435   8.0418   8.4148
 GBX  O8    O  O     0  -0.331  16.6254   7.1125   7.6788
 GBX  C9    C  CH1   0  -0.062  16.6083   8.0480   9.9000
 GBX  O9    O  OH1   0  -0.641  17.0316   6.8069  10.3481
 GBX  C10   C  CH1   0  -0.547  15.2971   8.4986  10.5782
 GBX  C1'   C  CR16  0  -0.363  14.5977  11.3626   8.1603
 GBX  C2'   C  CR6   0  -0.114  15.1083  10.1836   8.7000
 GBX  C3'   C  CR6   0   0.103  14.6016   9.6487   9.8963
 GBX  C4'   C  CR16  0  -0.310  12.7307   9.6265  11.5398
 GBX  C5'   C  CR16  0  -0.313  11.6493  10.2246  12.0885
 GBX  C6'   C  CR16  0  -0.333  10.0766  12.1278  12.1932
 GBX  C7'   C  CR16  0  -0.244   9.6307  13.3411  11.6945
 GBX  C8'   C  CR16  0  -0.334  10.2589  13.9298  10.6062
 GBX  C9'   C  CR16  0  -0.328  12.0080  13.8947   8.8637
 GBX  C9A   C  CR16  0  -0.318  13.0555  13.2786   8.2748
 GBX  C11   C  CR66  0   0.059  13.5528  12.0319   8.7773
 GBX  C12   C  C     0   0.133  12.9395  11.4391   9.9108
 GBX  C13   C  CR66  0   0.058  13.4423  10.2259  10.4479
 GBX  C16   C  CR66  0   0.087  11.1707  11.4837  11.6134
 GBX  C17   C  C     0   0.132  11.8202  12.0779  10.5067
 GBX  C18   C  CR66  0   0.100  11.3502  13.3133   9.9959
 GBX  HN11  H  HNH2  0   0.359  23.3609   6.9494  11.4809
 GBX  HN12  H  HNH2  0   0.349  22.2876   6.1025  12.3471
 GBX  HN2   H  HNH1  0   0.408  18.4425  10.8820  13.3506
 GBX  HN3   H  HNH1  0   0.411  16.1072  12.6474   9.9424
 GBX  HA1   H  HCH1  0   0.269  23.1378   8.8662  12.7225
 GBX  H12   H  HOH1  0   0.483  21.2026   6.9205  15.6022
 GBX  HB11  H  HCH2  0   0.257  21.3865   8.5029  11.0218
 GBX  HB12  H  HCH2  0   0.239  20.3670   7.6982  12.1994
 GBX  HG11  H  HCH2  0   0.261  20.2953   9.8399  13.5577
 GBX  HG12  H  HCH2  0   0.282  21.3234  10.6066  12.3666
 GBX  HA2   H  HCH1  0   0.268  17.1103  10.8581  10.7219
 GBX  HB21  H  HCH2  0   0.317  16.0131  10.7533  13.5740
 GBX  HB22  H  HCH2  0   0.300  14.9849  11.0813  12.2028
 GBX  HA31  H  HCH2  0   0.296  15.4878  14.9659  11.5804
 GBX  HA32  H  HCH2  0   0.307  15.2882  14.7775   9.8532
 GBX  H32   H  HOH1  0   0.486  18.9551  15.4831   9.7754
 GBX  H9    H  HCH1  0   0.288  17.3699   8.8257  10.0756
 GBX  HO9   H  HOH1  0   0.457  17.3195   6.8991  11.2640
 GBX  H10   H  HCH1  0   0.345  14.6326   7.6283  10.6034
 GBX  H1'   H  HCR6  0   0.282  15.0150  11.7519   7.2400
 GBX  H4'   H  HCR6  0   0.267  13.0441   8.6673  11.9222
 GBX  H5'   H  HCR6  0   0.268  11.1203   9.7413  12.9003
 GBX  H6'   H  HCR6  0   0.268   9.5755  11.6711  13.0376
 GBX  H7'   H  HCR6  0   0.270   8.7849  13.8336  12.1554
 GBX  H8'   H  HCR6  0   0.268   9.9023  14.8775  10.2227
 GBX  H9'   H  HCR6  0   0.268  11.6434  14.8397   8.4809
 GBX  H9A   H  HCR6  0   0.268  13.5400  13.7170   7.4115
 GBX  O11   O  O     0  -0.443  22.5032   8.7967  15.1564

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
 GBX  O2   C2    double    1.217  0.020  1.217
 GBX  C1   CA1   single    1.516  0.020  1.516
 GBX  C1   O11   double    1.206  0.020  1.206
 GBX  C1   O12   single    1.327  0.020  1.327
 GBX  C2   N3    single    1.344  0.020  1.344
 GBX  C2   CA2   single    1.528  0.020  1.528
 GBX  C3   CA3   single    1.515  0.020  1.515
 GBX  C3   O31   double    1.205  0.020  1.205
 GBX  C3   O32   single    1.321  0.020  1.321
 GBX  N1   CA1   single    1.454  0.020  1.454
 GBX  N1   HN11  single    0.890  0.020  1.040
 GBX  N1   HN12  single    0.890  0.020  1.040
 GBX  C7   O7    double    1.207  0.020  1.207
 GBX  C7   C8    single    1.524  0.020  1.524
 GBX  C7   C2'   single    1.476  0.020  1.476
 GBX  N2   CD1   single    1.347  0.020  1.347
 GBX  N2   CA2   single    1.432  0.020  1.432
 GBX  N2   HN2   single    0.860  0.020  1.020
 GBX  N3   CA3   single    1.434  0.020  1.434
 GBX  N3   HN3   single    0.860  0.020  1.020
 GBX  CA1  CB1   single    1.535  0.020  1.535
 GBX  CA1  HA1   single    0.970  0.020  1.090
 GBX  O12  H12   single    0.850  0.020  0.980
 GBX  CB1  CG1   single    1.526  0.020  1.526
 GBX  CB1  HB11  single    0.970  0.020  1.090
 GBX  CB1  HB12  single    0.970  0.020  1.090
 GBX  CG1  CD1   single    1.512  0.020  1.512
 GBX  CG1  HG11  single    0.970  0.020  1.090
 GBX  CG1  HG12  single    0.970  0.020  1.090
 GBX  CD1  OE1   double    1.223  0.020  1.223
 GBX  CA2  CB2   single    1.531  0.020  1.531
 GBX  CA2  HA2   single    0.970  0.020  1.090
 GBX  CB2  SG2   single    1.806  0.020  1.806
 GBX  CB2  HB21  single    0.970  0.020  1.090
 GBX  CB2  HB22  single    0.970  0.020  1.090
 GBX  SG2  C10   single    1.852  0.020  1.852
 GBX  CA3  HA31  single    0.970  0.020  1.090
 GBX  CA3  HA32  single    0.970  0.020  1.090
 GBX  O32  H32   single    0.850  0.020  0.980
 GBX  C8   O8    double    1.199  0.020  1.199
 GBX  C8   C9    single    1.494  0.020  1.494
 GBX  C9   O9    single    1.386  0.020  1.386
 GBX  C9   C10   single    1.543  0.020  1.543
 GBX  C9   H9    single    0.970  0.020  1.090
 GBX  O9   HO9   single    0.850  0.020  0.980
 GBX  C10  C3'   single    1.507  0.020  1.507
 GBX  C10  H10   single    0.970  0.020  1.090
 GBX  C1'  C2'   aromatic  1.394  0.020  1.394
 GBX  C1'  C11   aromatic  1.386  0.020  1.386
 GBX  C1'  H1'   single    0.930  0.020  1.080
 GBX  C2'  C3'   aromatic  1.405  0.020  1.405
 GBX  C3'  C13   aromatic  1.408  0.020  1.408
 GBX  C4'  C5'   aromatic  1.352  0.020  1.352
 GBX  C4'  C13   aromatic  1.434  0.020  1.434
 GBX  C4'  H4'   single    0.930  0.020  1.080
 GBX  C5'  C16   aromatic  1.428  0.020  1.428
 GBX  C5'  H5'   single    0.930  0.020  1.080
 GBX  C6'  C7'   aromatic  1.385  0.020  1.385
 GBX  C6'  C16   aromatic  1.396  0.020  1.396
 GBX  C6'  H6'   single    0.930  0.020  1.080
 GBX  C7'  C8'   aromatic  1.388  0.020  1.388
 GBX  C7'  H7'   single    0.930  0.020  1.080
 GBX  C8'  C18   aromatic  1.394  0.020  1.394
 GBX  C8'  H8'   single    0.930  0.020  1.080
 GBX  C9'  C9A   aromatic  1.350  0.020  1.350
 GBX  C9'  C18   aromatic  1.433  0.020  1.433
 GBX  C9'  H9'   single    0.930  0.020  1.080
 GBX  C9A  C11   aromatic  1.433  0.020  1.433
 GBX  C9A  H9A   single    0.930  0.020  1.080
 GBX  C11  C12   aromatic  1.419  0.020  1.419
 GBX  C12  C13   aromatic  1.419  0.020  1.419
 GBX  C12  C17   aromatic  1.420  0.020  1.420
 GBX  C16  C17   aromatic  1.414  0.020  1.414
 GBX  C17  C18   aromatic  1.417  0.020  1.417

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
 GBX  O12   C1   O11   123.27  3.000
 GBX  O12   C1   CA1   111.87  3.000
 GBX  O11   C1   CA1   124.85  3.000
 GBX  CA2   C2   N3    114.34  3.000
 GBX  CA2   C2   O2    122.20  3.000
 GBX  N3    C2   O2    123.34  3.000
 GBX  O32   C3   O31   124.32  3.000
 GBX  O32   C3   CA3   113.17  3.000
 GBX  O31   C3   CA3   122.47  3.000
 GBX  HN12  N1   HN11  106.10  3.000
 GBX  HN12  N1   CA1   110.41  3.000
 GBX  HN11  N1   CA1   108.84  3.000
 GBX  C2'   C7   C8    115.70  3.000
 GBX  C2'   C7   O7    124.42  3.000
 GBX  C8    C7   O7    119.81  3.000
 GBX  HN2   N2   CA2   117.37  3.000
 GBX  HN2   N2   CD1   118.63  3.000
 GBX  CA2   N2   CD1   124.00  3.000
 GBX  HN3   N3   CA3   118.14  3.000
 GBX  HN3   N3   C2    119.70  3.000
 GBX  CA3   N3   C2    121.29  3.000
 GBX  HA1   CA1  CB1   108.47  3.000
 GBX  HA1   CA1  N1    107.69  3.000
 GBX  CB1   CA1  N1    114.45  3.000
 GBX  HA1   CA1  C1    106.12  3.000
 GBX  CB1   CA1  C1    110.88  3.000
 GBX  N1    CA1  C1    108.85  3.000
 GBX  H12   O12  C1    110.25  3.000
 GBX  HB12  CB1  HB11  106.70  3.000
 GBX  HB12  CB1  CG1   110.23  3.000
 GBX  HB11  CB1  CG1   109.47  3.000
 GBX  HB12  CB1  CA1   109.46  3.000
 GBX  HB11  CB1  CA1   107.21  3.000
 GBX  CG1   CB1  CA1   113.51  3.000
 GBX  HG12  CG1  HG11  106.33  3.000
 GBX  HG12  CG1  CD1   107.66  3.000
 GBX  HG11  CG1  CD1   109.92  3.000
 GBX  HG12  CG1  CB1   109.75  3.000
 GBX  HG11  CG1  CB1   111.25  3.000
 GBX  CD1   CG1  CB1   111.72  3.000
 GBX  OE1   CD1  CG1   122.25  3.000
 GBX  OE1   CD1  N2    122.86  3.000
 GBX  CG1   CD1  N2    114.89  3.000
 GBX  HA2   CA2  CB2   110.24  3.000
 GBX  HA2   CA2  N2    107.76  3.000
 GBX  CB2   CA2  N2    111.07  3.000
 GBX  HA2   CA2  C2    108.52  3.000
 GBX  CB2   CA2  C2    107.56  3.000
 GBX  N2    CA2  C2    111.68  3.000
 GBX  HB22  CB2  HB21  106.20  3.000
 GBX  HB22  CB2  SG2   109.74  3.000
 GBX  HB21  CB2  SG2   103.96  3.000
 GBX  HB22  CB2  CA2   110.67  3.000
 GBX  HB21  CB2  CA2   109.65  3.000
 GBX  SG2   CB2  CA2   115.99  3.000
 GBX  C10   SG2  CB2   104.86  3.000
 GBX  HA32  CA3  HA31  106.53  3.000
 GBX  HA32  CA3  N3    108.36  3.000
 GBX  HA31  CA3  N3    111.00  3.000
 GBX  HA32  CA3  C3    107.46  3.000
 GBX  HA31  CA3  C3    107.90  3.000
 GBX  N3    CA3  C3    115.19  3.000
 GBX  H32   O32  C3    109.99  3.000
 GBX  C9    C8   O8    126.62  3.000
 GBX  C9    C8   C7    111.55  3.000
 GBX  O8    C8   C7    121.75  3.000
 GBX  H9    C9   C10   108.11  3.000
 GBX  H9    C9   O9    111.66  3.000
 GBX  C10   C9   O9    112.26  3.000
 GBX  H9    C9   C8    103.73  3.000
 GBX  C10   C9   C8    110.14  3.000
 GBX  O9    C9   C8    110.57  3.000
 GBX  HO9   O9   C9    108.22  3.000
 GBX  H10   C10  C3'   109.69  3.000
 GBX  H10   C10  C9    107.07  3.000
 GBX  C3'   C10  C9    114.58  3.000
 GBX  H10   C10  SG2   103.76  3.000
 GBX  C3'   C10  SG2   114.56  3.000
 GBX  C9    C10  SG2   106.41  3.000
 GBX  H1'   C1'  C11   119.69  3.000
 GBX  H1'   C1'  C2'   119.48  3.000
 GBX  C11   C1'  C2'   120.83  3.000
 GBX  C3'   C2'  C1'   121.32  3.000
 GBX  C3'   C2'  C7    120.67  3.000
 GBX  C1'   C2'  C7    117.55  3.000
 GBX  C13   C3'  C2'   118.33  3.000
 GBX  C13   C3'  C10   121.04  3.000
 GBX  C2'   C3'  C10   120.62  3.000
 GBX  H4'   C4'  C13   119.81  3.000
 GBX  H4'   C4'  C5'   118.79  3.000
 GBX  C13   C4'  C5'   121.39  3.000
 GBX  H5'   C5'  C16   118.63  3.000
 GBX  H5'   C5'  C4'   119.84  3.000
 GBX  C16   C5'  C4'   121.53  3.000
 GBX  H6'   C6'  C16   119.47  3.000
 GBX  H6'   C6'  C7'   120.07  3.000
 GBX  C16   C6'  C7'   120.46  3.000
 GBX  H7'   C7'  C8'   119.66  3.000
 GBX  H7'   C7'  C6'   119.80  3.000
 GBX  C8'   C7'  C6'   120.54  3.000
 GBX  H8'   C8'  C18   119.33  3.000
 GBX  H8'   C8'  C7'   120.00  3.000
 GBX  C18   C8'  C7'   120.67  3.000
 GBX  H9'   C9'  C18   118.62  3.000
 GBX  H9'   C9'  C9A   120.34  3.000
 GBX  C18   C9'  C9A   121.04  3.000
 GBX  H9A   C9A  C11   118.45  3.000
 GBX  H9A   C9A  C9'   120.67  3.000
 GBX  C11   C9A  C9'   120.87  3.000
 GBX  C12   C11  C9A   119.58  3.000
 GBX  C12   C11  C1'   118.67  3.000
 GBX  C9A   C11  C1'   121.72  3.000
 GBX  C17   C12  C13   120.34  3.000
 GBX  C17   C12  C11   119.22  3.000
 GBX  C13   C12  C11   120.44  3.000
 GBX  C12   C13  C4'   118.01  3.000
 GBX  C12   C13  C3'   119.61  3.000
 GBX  C4'   C13  C3'   122.38  3.000
 GBX  C17   C16  C6'   119.42  3.000
 GBX  C17   C16  C5'   118.48  3.000
 GBX  C6'   C16  C5'   122.09  3.000
 GBX  C18   C17  C16   119.74  3.000
 GBX  C18   C17  C12   120.16  3.000
 GBX  C16   C17  C12   120.10  3.000
 GBX  C17   C18  C9'   119.10  3.000
 GBX  C17   C18  C8'   119.17  3.000
 GBX  C9'   C18  C8'   121.73  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
 GBX  CONST_01  C13   C3'  C2'  C1'     0.00   0.0  0
 GBX  CONST_02  C9'   C9A  C11  C1'   180.00   0.0  0
 GBX  CONST_03  C13   C12  C11  C1'     0.00   0.0  0
 GBX  CONST_04  C17   C12  C11  C1'   180.00   0.0  0
 GBX  CONST_05  C9A   C11  C1'  C2'   180.00   0.0  0
 GBX  CONST_06  C12   C11  C1'  C2'     0.00   0.0  0
 GBX  CONST_07  C4'   C13  C3'  C2'   180.00   0.0  0
 GBX  CONST_08  C12   C13  C3'  C2'     0.00   0.0  0
 GBX  CONST_09  C11   C1'  C2'  C3'     0.00   0.0  0
 GBX  CONST_10  C5'   C4'  C13  C3'   180.00   0.0  0
 GBX  CONST_11  C11   C12  C13  C3'     0.00   0.0  0
 GBX  CONST_12  C17   C12  C13  C3'   180.00   0.0  0
 GBX  CONST_13  C6'   C16  C5'  C4'   180.00   0.0  0
 GBX  CONST_14  C17   C16  C5'  C4'     0.00   0.0  0
 GBX  CONST_15  C11   C12  C13  C4'   180.00   0.0  0
 GBX  CONST_16  C17   C12  C13  C4'     0.00   0.0  0
 GBX  CONST_17  C12   C13  C4'  C5'     0.00   0.0  0
 GBX  CONST_18  C7'   C6'  C16  C5'   180.00   0.0  0
 GBX  CONST_19  C12   C17  C16  C5'     0.00   0.0  0
 GBX  CONST_20  C18   C17  C16  C5'   180.00   0.0  0
 GBX  CONST_21  C18   C8'  C7'  C6'     0.00   0.0  0
 GBX  CONST_22  C12   C17  C16  C6'   180.00   0.0  0
 GBX  CONST_23  C18   C17  C16  C6'     0.00   0.0  0
 GBX  CONST_24  C17   C16  C6'  C7'     0.00   0.0  0
 GBX  CONST_25  C9'   C18  C8'  C7'   180.00   0.0  0
 GBX  CONST_26  C17   C18  C8'  C7'     0.00   0.0  0
 GBX  CONST_27  C16   C6'  C7'  C8'     0.00   0.0  0
 GBX  CONST_28  C9A   C9'  C18  C8'   180.00   0.0  0
 GBX  CONST_29  C12   C17  C18  C8'   180.00   0.0  0
 GBX  CONST_30  C16   C17  C18  C8'     0.00   0.0  0
 GBX  CONST_31  C12   C11  C9A  C9'     0.00   0.0  0
 GBX  CONST_32  C12   C17  C18  C9'     0.00   0.0  0
 GBX  CONST_33  C16   C17  C18  C9'   180.00   0.0  0
 GBX  CONST_34  C17   C18  C9'  C9A     0.00   0.0  0
 GBX  CONST_35  C13   C12  C11  C9A   180.00   0.0  0
 GBX  CONST_36  C17   C12  C11  C9A     0.00   0.0  0
 GBX  CONST_37  C18   C9'  C9A  C11     0.00   0.0  0
 GBX  CONST_38  C16   C17  C12  C11   180.00   0.0  0
 GBX  CONST_39  C18   C17  C12  C11     0.00   0.0  0
 GBX  CONST_40  C16   C5'  C4'  C13     0.00   0.0  0
 GBX  CONST_41  C16   C17  C12  C13     0.00   0.0  0
 GBX  CONST_42  C18   C17  C12  C13   180.00   0.0  0
 GBX  CONST_43  H1'   C1'  C2'  C7      0.00   0.0  0
 GBX  CONST_44  H9A   C9A  C11  C1'     0.00   0.0  0
 GBX  CONST_45  H4'   C4'  C13  C3'     0.00   0.0  0
 GBX  CONST_46  H6'   C6'  C16  C5'     0.00   0.0  0
 GBX  CONST_47  H8'   C8'  C7'  C6'   180.00   0.0  0
 GBX  CONST_48  H5'   C5'  C16  C6'     0.00   0.0  0
 GBX  CONST_49  H9'   C9'  C18  C8'     0.00   0.0  0
 GBX  CONST_50  H7'   C7'  C6'  C16   180.00   0.0  0
 GBX  CONST_51  CA3   N3   C2   O2      0.00   0.0  0
 GBX  CONST_52  CA2   N2   CD1  CG1   180.00   0.0  0
 GBX  CONST_53  CA2   N2   CD1  OE1     0.00   0.0  0
 GBX  CONST_54  CA3   N3   C2   CA2   180.00   0.0  0
 GBX  CONST_55  HN3   N3   C2   O2    180.00   0.0  0
 GBX  CONST_56  HN2   N2   CD1  CG1     0.00   0.0  0
 GBX  CONST_57  H12   O12  C1   CA1   180.00   0.0  0
 GBX  CONST_58  H32   O32  C3   CA3   180.00   0.0  0
 GBX  Var_01    C1'   C2'  C7   C8   -170.91  30.0  1
 GBX  Var_02    C2'   C7   C8   C9    -40.51  30.0  1
 GBX  Var_03    HB21  CB2  SG2  C10   172.69  30.0  3
 GBX  Var_04    C3    CA3  N3   C2     69.41  30.0  3
 GBX  Var_05    CB1   CG1  CD1  N2    137.43  30.0  2
 GBX  Var_06    O31   C3   CA3  N3   -162.28  30.0  1
 GBX  Var_07    CD1   CG1  CB1  CA1   176.78  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
 GBX  chir_01  CA1  C1   N1  CB1  negativ
 GBX  chir_02  CA2  N2   C2  CB2  positiv
 GBX  chir_03  C9   O9   C8  C10  negativ
 GBX  chir_04  C10  SG2  C9  C3'  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
 GBX  plan-1  O2   0.020
 GBX  plan-1  C2   0.020
 GBX  plan-1  N3   0.020
 GBX  plan-1  CA2  0.020
 GBX  plan-1  CA3  0.020
 GBX  plan-1  HN3  0.020
 GBX  plan-2  C7   0.020
 GBX  plan-2  C10  0.020
 GBX  plan-2  C1'  0.020
 GBX  plan-2  C2'  0.020
 GBX  plan-2  C3'  0.020
 GBX  plan-2  C4'  0.020
 GBX  plan-2  C5'  0.020
 GBX  plan-2  C6'  0.020
 GBX  plan-2  C7'  0.020
 GBX  plan-2  C8'  0.020
 GBX  plan-2  C9'  0.020
 GBX  plan-2  C9A  0.020
 GBX  plan-2  C11  0.020
 GBX  plan-2  C12  0.020
 GBX  plan-2  C13  0.020
 GBX  plan-2  C16  0.020
 GBX  plan-2  C17  0.020
 GBX  plan-2  C18  0.020
 GBX  plan-2  H1'  0.020
 GBX  plan-2  H4'  0.020
 GBX  plan-2  H5'  0.020
 GBX  plan-2  H6'  0.020
 GBX  plan-2  H7'  0.020
 GBX  plan-2  H8'  0.020
 GBX  plan-2  H9'  0.020
 GBX  plan-2  H9A  0.020
 GBX  plan-3  N2   0.020
 GBX  plan-3  CG1  0.020
 GBX  plan-3  CD1  0.020
 GBX  plan-3  OE1  0.020
 GBX  plan-3  CA2  0.020
 GBX  plan-3  HN2  0.020
 GBX  plan-4  C7   0.020
 GBX  plan-4  O7   0.020
 GBX  plan-4  C8   0.020
 GBX  plan-4  C2'  0.020
 GBX  plan-5  C7   0.020
 GBX  plan-5  C8   0.020
 GBX  plan-5  O8   0.020
 GBX  plan-5  C9   0.020
 GBX  plan-6  C1   0.020
 GBX  plan-6  CA1  0.020
 GBX  plan-6  O12  0.020
 GBX  plan-6  H12  0.020
 GBX  plan-6  O11  0.020
 GBX  plan-7  C3   0.020
 GBX  plan-7  CA3  0.020
 GBX  plan-7  O31  0.020
 GBX  plan-7  O32  0.020
 GBX  plan-7  H32  0.020

