# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:00:20 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(/C=C/c5sc6cc(O)ccc6n5)n4)[C@@H](O)[C@H]3O
#
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
 GKH  GKH  '[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate'  ligand  62  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GKH
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
 GKH  C2   C  CR16  0   0.043  -1.8508   3.3981   0.6152
 GKH  C4   C  CR56  0   0.497  -1.9405   1.5445  -0.5543
 GKH  C5   C  CR56  0   0.000  -0.6442   1.7032  -1.0185
 GKH  C6   C  CR6   0   0.468   0.0248   2.8706  -0.6080
 GKH  N9   N  NR5   0  -0.543  -2.3846   0.3820  -1.1208
 GKH  NBO  N  N     0  -0.413   4.1510   1.2998   0.0103
 GKH  CAE  C  CR56  0   0.335   5.3021   1.9689  -0.3006
 GKH  CAD  C  CR16  0  -0.295   6.2364   1.5872  -1.2655
 GKH  CAC  C  CR16  0  -0.381   7.3587   2.3603  -1.4632
 GKH  CAB  C  CR6   0   0.364   7.5764   3.5272  -0.7087
 GKH  OAA  O  OH1   0  -0.627   8.6691   4.2906  -0.8864
 GKH  CBP  C  CR16  0  -0.370   6.6609   3.9301   0.2537
 GKH  CAF  C  CR56  0  -0.231   5.5360   3.1404   0.4430
 GKH  SAG  S  S2    0   0.247   4.2372   3.3638   1.5582
 GKH  CAH  C  CR5   0   0.025   3.4992   1.8946   0.9512
 GKH  CAI  C  C1    0  -0.280   2.2384   1.4562   1.5082
 GKH  CAK  C  CR5   0   0.075   0.3102  -0.0752   1.5622
 GKH  NAL  N  N     0  -0.428  -0.2522  -1.1777   1.1678
 GKH  SBN  S  S2    0   0.299  -0.6017   0.7661   2.7801
 GKH  CBM  C  CR15  0  -0.494  -1.7724  -0.4659   2.7466
 GKH  CAM  C  CR5   0   0.245  -1.4130  -1.4100   1.8324
 GKH  CAN  C  C     0   0.564  -2.1865  -2.6355   1.5592
 GKH  OBL  O  O     0  -0.412  -3.1432  -2.9868   2.2058
 GKH  NAO  N  NC1   0  -0.851  -1.6879  -3.3473   0.4909
 GKH  SAP  S  S     0   1.623  -2.3631  -4.7431  -0.0898
 GKH  OBJ  O  OS    0  -0.629  -1.6570  -5.0092  -1.3182
 GKH  OBK  O  OS    0  -0.614  -2.4490  -5.7318   0.9482
 GKH  O5'  O  OC2   0  -0.565  -3.8681  -4.3527  -0.3744
 GKH  C4'  C  CH1   0  -0.003  -4.7923  -2.1868  -0.9299
 GKH  O4'  O  O2    0  -0.500  -3.7297  -1.3840  -0.4149
 GKH  C3'  C  CH1   0  -0.050  -5.4879  -1.3492  -2.0075
 GKH  O3'  O  OH1   0  -0.663  -6.5671  -0.6823  -1.4089
 GKH  C2'  C  CH1   0  -0.041  -4.3797  -0.3682  -2.3965
 GKH  O2'  O  OH1   0  -0.651  -4.8178   0.8394  -2.9355
 GKH  C1'  C  CH1   0   0.226  -3.7229  -0.1285  -1.0409
 GKH  C8   C  CR15  0   0.106  -1.3399  -0.1002  -1.8667
 GKH  N7   N  N     0  -0.441  -0.2875   0.6590  -1.8327
 GKH  N3   N  N     0  -0.453  -2.5944   2.3636   0.2626
 GKH  N1   N  N     0  -0.469  -0.6108   3.6924   0.2340
 GKH  N6   N  NH2   0  -0.817   1.2450   3.1954  -1.0378
 GKH  H1   H  HCR6  0   0.254  -2.3091   4.1051   1.2982
 GKH  H3   H  HCR6  0   0.281   8.0868   2.0634  -2.2090
 GKH  H4   H  HOH1  0   0.479   9.2508   3.9002  -1.5482
 GKH  H5   H  HCR6  0   0.283   6.8296   4.8285   0.8329
 GKH  H6   H  H     0   0.294   1.8370   2.0543   2.3197
 GKH  H8   H  HCR5  0   0.328  -2.6450  -0.4401   3.3797
 GKH  H9   H  HNC1  0   0.452  -0.8702  -2.9936   0.0032
 GKH  H12  H  HCH1  0   0.278  -5.5031  -2.4067  -0.1271
 GKH  H13  H  HCH1  0   0.262  -5.8126  -1.9581  -2.8613
 GKH  H14  H  HOH1  0   0.453  -6.8252   0.0459  -1.9862
 GKH  H15  H  HCH1  0   0.252  -3.6743  -0.8820  -3.0638
 GKH  H16  H  HOH1  0   0.472  -4.9316   0.7363  -3.8855
 GKH  H17  H  HCH1  0   0.263  -4.2949   0.6094  -0.4677
 GKH  H18  H  HCR5  0   0.296  -1.4140  -1.0234  -2.4217
 GKH  H19  H  HNH2  0   0.408   1.7779   2.5651  -1.6108
 GKH  H20  H  HNH2  0   0.400   1.7073   4.0102  -0.6725
 GKH  C5'  C  CH2   0  -0.207  -4.2517  -3.4924  -1.4696
 GKH  CAJ  C  C1    0  -0.258   1.5780   0.3857   1.0500
 GKH  H2   H  HCR6  0   0.274   6.0784   0.6897  -1.8488
 GKH  H7   H  H     0   0.293   1.9831  -0.2050   0.2372
 GKH  H10  H  HCH2  0   0.260  -3.4257  -3.3397  -2.1678
 GKH  H11  H  HCH2  0   0.287  -5.0387  -4.0322  -1.9937

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
 GKH  C2   N3   aromatic  1.322  0.020  1.322
 GKH  C2   N1   aromatic  1.330  0.020  1.330
 GKH  N3   C4   aromatic  1.329  0.020  1.329
 GKH  N1   C6   aromatic  1.337  0.020  1.337
 GKH  C1'  N9   single    1.435  0.020  1.435
 GKH  C1'  O4'  single    1.403  0.020  1.403
 GKH  C1'  C2'  single    1.525  0.020  1.525
 GKH  C4   N9   aromatic  1.367  0.020  1.367
 GKH  C4   C5   aromatic  1.386  0.020  1.386
 GKH  O2'  C2'  single    1.393  0.020  1.393
 GKH  N9   C8   aromatic  1.371  0.020  1.371
 GKH  O4'  C4'  single    1.428  0.020  1.428
 GKH  C6   C5   aromatic  1.407  0.020  1.407
 GKH  C6   N6   single    1.334  0.020  1.334
 GKH  C5   N7   aromatic  1.371  0.020  1.371
 GKH  OBK  SAP  deloc     1.436  0.020  1.436
 GKH  OBL  CAN  double    1.207  0.020  1.207
 GKH  C8   N7   aromatic  1.298  0.020  1.298
 GKH  C2'  C3'  single    1.530  0.020  1.530
 GKH  O5'  SAP  single    1.581  0.020  1.581
 GKH  O5'  C5'  single    1.445  0.020  1.445
 GKH  C4'  C5'  single    1.513  0.020  1.513
 GKH  C4'  C3'  single    1.532  0.020  1.532
 GKH  SAP  NAO  single    1.656  0.020  1.656
 GKH  SAP  OBJ  deloc     1.442  0.020  1.442
 GKH  CAN  NAO  single    1.377  0.020  1.377
 GKH  CAN  CAM  single    1.475  0.020  1.475
 GKH  C3'  O3'  single    1.403  0.020  1.403
 GKH  SAG  CAF  aromatic  1.726  0.020  1.726
 GKH  SAG  CAH  aromatic  1.753  0.020  1.753
 GKH  CAM  NAL  aromatic  1.358  0.020  1.358
 GKH  CAM  CBM  aromatic  1.362  0.020  1.362
 GKH  CAI  CAH  single    1.446  0.020  1.446
 GKH  CAI  CAJ  double    1.339  0.020  1.339
 GKH  CBP  CAF  aromatic  1.387  0.020  1.387
 GKH  CBP  CAB  aromatic  1.388  0.020  1.388
 GKH  NAL  CAK  aromatic  1.299  0.020  1.299
 GKH  CAF  CAE  aromatic  1.407  0.020  1.407
 GKH  CAH  NBO  aromatic  1.290  0.020  1.290
 GKH  OAA  CAB  single    1.345  0.020  1.345
 GKH  CBM  SBN  aromatic  1.700  0.020  1.700
 GKH  CAB  CAC  aromatic  1.407  0.020  1.407
 GKH  CAK  CAJ  single    1.443  0.020  1.443
 GKH  CAK  SBN  aromatic  1.739  0.020  1.739
 GKH  CAE  NBO  aromatic  1.367  0.020  1.367
 GKH  CAE  CAD  aromatic  1.396  0.020  1.396
 GKH  CAC  CAD  aromatic  1.377  0.020  1.377
 GKH  C2   H1   single    0.930  0.020  1.080
 GKH  CAD  H2   single    0.930  0.020  1.080
 GKH  CAC  H3   single    0.930  0.020  1.080
 GKH  OAA  H4   single    0.850  0.020  0.980
 GKH  CBP  H5   single    0.930  0.020  1.080
 GKH  CAI  H6   single    0.930  0.020  1.080
 GKH  CAJ  H7   single    0.930  0.020  1.080
 GKH  CBM  H8   single    0.930  0.020  1.080
 GKH  NAO  H9   single    0.860  0.020  1.020
 GKH  C5'  H10  single    0.970  0.020  1.090
 GKH  C5'  H11  single    0.970  0.020  1.090
 GKH  C4'  H12  single    0.970  0.020  1.090
 GKH  C3'  H13  single    0.970  0.020  1.090
 GKH  O3'  H14  single    0.850  0.020  0.980
 GKH  C2'  H15  single    0.970  0.020  1.090
 GKH  O2'  H16  single    0.850  0.020  0.980
 GKH  C1'  H17  single    0.970  0.020  1.090
 GKH  C8   H18  single    0.930  0.020  1.080
 GKH  N6   H19  single    0.860  0.020  1.020
 GKH  N6   H20  single    0.860  0.020  1.020

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
 GKH  H1   C2   N1   115.48  3.000
 GKH  H1   C2   N3   116.13  3.000
 GKH  N1   C2   N3   128.39  3.000
 GKH  N3   C4   N9   128.23  3.000
 GKH  N9   C4   C5   105.21  3.000
 GKH  N3   C4   C5   126.56  3.000
 GKH  N7   C5   C6   132.96  3.000
 GKH  N7   C5   C4   110.79  3.000
 GKH  C6   C5   C4   116.23  3.000
 GKH  N6   C6   N1   119.21  3.000
 GKH  N6   C6   C5   122.89  3.000
 GKH  N1   C6   C5   117.88  3.000
 GKH  C8   N9   C1'  128.02  3.000
 GKH  C8   N9   C4   106.07  3.000
 GKH  C1'  N9   C4   125.63  3.000
 GKH  CAH  NBO  CAE  111.45  3.000
 GKH  CAF  CAE  CAD  118.78  3.000
 GKH  CAD  CAE  NBO  125.93  3.000
 GKH  CAF  CAE  NBO  115.29  3.000
 GKH  H2   CAD  CAC  120.49  3.000
 GKH  H2   CAD  CAE  120.10  3.000
 GKH  CAC  CAD  CAE  119.41  3.000
 GKH  H3   CAC  CAB  119.50  3.000
 GKH  H3   CAC  CAD  119.50  3.000
 GKH  CAB  CAC  CAD  121.00  3.000
 GKH  CBP  CAB  OAA  117.57  3.000
 GKH  OAA  CAB  CAC  121.72  3.000
 GKH  CBP  CAB  CAC  120.71  3.000
 GKH  H4   OAA  CAB  110.57  3.000
 GKH  H5   CBP  CAF  121.73  3.000
 GKH  H5   CBP  CAB  120.62  3.000
 GKH  CAF  CBP  CAB  117.66  3.000
 GKH  SAG  CAF  CBP  128.64  3.000
 GKH  CBP  CAF  CAE  122.45  3.000
 GKH  SAG  CAF  CAE  108.91  3.000
 GKH  CAH  SAG  CAF   89.12  3.000
 GKH  CAI  CAH  SAG  119.19  3.000
 GKH  CAI  CAH  NBO  125.57  3.000
 GKH  SAG  CAH  NBO  115.24  3.000
 GKH  H6   CAI  CAJ  120.95  3.000
 GKH  H6   CAI  CAH  116.33  3.000
 GKH  CAJ  CAI  CAH  122.72  3.000
 GKH  SBN  CAK  NAL  113.35  3.000
 GKH  SBN  CAK  CAJ  123.71  3.000
 GKH  NAL  CAK  CAJ  122.94  3.000
 GKH  CAM  NAL  CAK  111.52  3.000
 GKH  CBM  SBN  CAK   89.81  3.000
 GKH  H8   CBM  CAM  128.61  3.000
 GKH  H8   CBM  SBN  121.89  3.000
 GKH  CAM  CBM  SBN  109.50  3.000
 GKH  CAN  CAM  CBM  124.18  3.000
 GKH  CBM  CAM  NAL  115.81  3.000
 GKH  CAN  CAM  NAL  120.00  3.000
 GKH  NAO  CAN  OBL  123.51  3.000
 GKH  NAO  CAN  CAM  112.54  3.000
 GKH  OBL  CAN  CAM  123.95  3.000
 GKH  H9   NAO  SAP  116.96  3.000
 GKH  H9   NAO  CAN  118.95  3.000
 GKH  SAP  NAO  CAN  124.07  3.000
 GKH  O5'  SAP  OBK  104.08  3.000
 GKH  O5'  SAP  OBJ  111.01  3.000
 GKH  OBK  SAP  OBJ  121.21  3.000
 GKH  OBJ  SAP  NAO  104.76  3.000
 GKH  O5'  SAP  NAO  104.08  3.000
 GKH  OBK  SAP  NAO  110.57  3.000
 GKH  C5'  O5'  SAP  122.44  3.000
 GKH  H12  C4'  C3'  109.32  3.000
 GKH  H12  C4'  O4'  109.38  3.000
 GKH  C3'  C4'  O4'  106.52  3.000
 GKH  H12  C4'  C5'  108.68  3.000
 GKH  C3'  C4'  C5'  112.53  3.000
 GKH  O4'  C4'  C5'  110.36  3.000
 GKH  C1'  O4'  C4'  110.23  3.000
 GKH  H13  C3'  C2'  111.84  3.000
 GKH  H13  C3'  O3'  111.60  3.000
 GKH  C2'  C3'  O3'  111.15  3.000
 GKH  H13  C3'  C4'  112.22  3.000
 GKH  O3'  C3'  C4'  108.00  3.000
 GKH  C2'  C3'  C4'  101.56  3.000
 GKH  H14  O3'  C3'  108.02  3.000
 GKH  H15  C2'  C1'  109.69  3.000
 GKH  H15  C2'  O2'  111.86  3.000
 GKH  C1'  C2'  O2'  110.06  3.000
 GKH  H15  C2'  C3'  108.64  3.000
 GKH  O2'  C2'  C3'  115.23  3.000
 GKH  C1'  C2'  C3'  100.76  3.000
 GKH  H16  O2'  C2'  109.04  3.000
 GKH  H17  C1'  C2'  110.25  3.000
 GKH  H17  C1'  O4'  111.52  3.000
 GKH  C2'  C1'  O4'  104.70  3.000
 GKH  H17  C1'  N9   106.05  3.000
 GKH  C2'  C1'  N9   114.09  3.000
 GKH  O4'  C1'  N9   110.35  3.000
 GKH  H18  C8   N7   124.70  3.000
 GKH  H18  C8   N9   121.87  3.000
 GKH  N7   C8   N9   113.44  3.000
 GKH  C8   N7   C5   104.48  3.000
 GKH  C4   N3   C2   111.68  3.000
 GKH  C6   N1   C2   119.18  3.000
 GKH  H20  N6   H19  118.14  3.000
 GKH  H20  N6   C6   120.06  3.000
 GKH  H19  N6   C6   121.08  3.000
 GKH  H11  C5'  H10  107.95  3.000
 GKH  H11  C5'  C4'  109.96  3.000
 GKH  H10  C5'  C4'  112.19  3.000
 GKH  H11  C5'  O5'  105.17  3.000
 GKH  H10  C5'  O5'  111.54  3.000
 GKH  C4'  C5'  O5'  109.78  3.000
 GKH  H7   CAJ  CAK  114.88  3.000
 GKH  H7   CAJ  CAI  120.55  3.000
 GKH  CAK  CAJ  CAI  124.57  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
 GKH  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 GKH  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 GKH  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 GKH  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 GKH  CONST_05  N7   C8   N9   C4      0.00   0.0  0
 GKH  CONST_06  N1   C6   C5   C4      0.00   0.0  0
 GKH  CONST_07  C8   N7   C5   C4      0.00   0.0  0
 GKH  CONST_08  C8   N9   C4   C5      0.00   0.0  0
 GKH  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 GKH  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 GKH  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 GKH  CONST_12  N9   C4   C5   C6    180.00   0.0  0
 GKH  CONST_13  C8   N7   C5   C6    180.00   0.0  0
 GKH  CONST_14  N7   C5   C4   N9      0.00   0.0  0
 GKH  CONST_15  CAF  SAG  CAH  NBO     0.00   0.0  0
 GKH  CONST_16  SAG  CAF  CAE  NBO     0.00   0.0  0
 GKH  CONST_17  CBP  CAF  CAE  NBO   180.00   0.0  0
 GKH  CONST_18  CAC  CAD  CAE  NBO   180.00   0.0  0
 GKH  CONST_19  CAH  SAG  CAF  CAE     0.00   0.0  0
 GKH  CONST_20  CAB  CBP  CAF  CAE     0.00   0.0  0
 GKH  CONST_21  SAG  CAH  NBO  CAE     0.00   0.0  0
 GKH  CONST_22  CAB  CAC  CAD  CAE     0.00   0.0  0
 GKH  CONST_23  SAG  CAF  CAE  CAD   180.00   0.0  0
 GKH  CONST_24  CBP  CAF  CAE  CAD     0.00   0.0  0
 GKH  CONST_25  CAH  NBO  CAE  CAD   180.00   0.0  0
 GKH  CONST_26  CBP  CAB  CAC  CAD     0.00   0.0  0
 GKH  CONST_27  CAF  CBP  CAB  CAC     0.00   0.0  0
 GKH  CONST_28  CAF  CAE  CAD  CAC     0.00   0.0  0
 GKH  CONST_29  SAG  CAF  CBP  CAB   180.00   0.0  0
 GKH  CONST_30  CAH  SAG  CAF  CBP   180.00   0.0  0
 GKH  CONST_31  CAH  NBO  CAE  CAF     0.00   0.0  0
 GKH  CONST_32  CBM  CAM  NAL  CAK     0.00   0.0  0
 GKH  CONST_33  CAM  CBM  SBN  CAK     0.00   0.0  0
 GKH  CONST_34  SBN  CBM  CAM  NAL     0.00   0.0  0
 GKH  CONST_35  CBM  SBN  CAK  NAL     0.00   0.0  0
 GKH  CONST_36  CAM  NAL  CAK  SBN     0.00   0.0  0
 GKH  CONST_37  N3   C4   N9   C8    180.00   0.0  0
 GKH  CONST_38  N3   C4   C5   N7    180.00   0.0  0
 GKH  CONST_39  N1   C6   C5   N7    180.00   0.0  0
 GKH  CONST_40  C1'  N9   C4   C5    180.00   0.0  0
 GKH  CONST_41  N3   C4   N9   C1'     0.00   0.0  0
 GKH  CONST_42  N7   C8   N9   C1'   180.00   0.0  0
 GKH  CONST_43  N6   C6   N1   C2    180.00   0.0  0
 GKH  CONST_44  N6   C6   C5   C4    180.00   0.0  0
 GKH  CONST_45  CAI  CAH  NBO  CAE   180.00   0.0  0
 GKH  CONST_46  OAA  CAB  CAC  CAD   180.00   0.0  0
 GKH  CONST_47  CAF  CBP  CAB  OAA   180.00   0.0  0
 GKH  CONST_48  CAI  CAH  SAG  CAF   180.00   0.0  0
 GKH  CONST_49  CAM  NAL  CAK  CAJ   180.00   0.0  0
 GKH  CONST_50  CBM  SBN  CAK  CAJ   180.00   0.0  0
 GKH  CONST_51  CAN  CAM  NAL  CAK   180.00   0.0  0
 GKH  CONST_52  CAN  CAM  CBM  SBN   180.00   0.0  0
 GKH  CONST_53  N6   C6   C5   N7      0.00   0.0  0
 GKH  CONST_54  H1   C2   N3   C4    180.00   0.0  0
 GKH  CONST_55  H18  C8   N9   C4    180.00   0.0  0
 GKH  CONST_56  H2   CAD  CAE  NBO     0.00   0.0  0
 GKH  CONST_57  H5   CBP  CAF  CAE   180.00   0.0  0
 GKH  CONST_58  H3   CAC  CAD  CAE   180.00   0.0  0
 GKH  CONST_59  H8   CBM  SBN  CAK   180.00   0.0  0
 GKH  CONST_60  H19  N6   C6   C5      0.00   0.0  0
 GKH  CONST_61  H20  N6   C6   C5    180.00   0.0  0
 GKH  CONST_62  SAP  NAO  CAN  CAM   180.00   0.0  0
 GKH  CONST_63  H9   NAO  CAN  CAM     0.00   0.0  0
 GKH  CONST_64  SAP  NAO  CAN  OBL     0.00   0.0  0
 GKH  Var_01    CAK  CAJ  CAI  CAH  -179.06   0.0  2
 GKH  Var_02    CAJ  CAI  CAH  NBO    -2.82  30.0  2
 GKH  Var_03    NAL  CAK  CAJ  CAI  -174.34  30.0  1
 GKH  Var_04    OBL  CAN  CAM  NAL   171.53  30.0  2
 GKH  Var_05    C4'  C5'  O5'  SAP  -112.79  30.0  3
 GKH  Var_06    OBK  SAP  NAO  CAN   -56.92  30.0  1

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
 GKH  chir_01  C4'  O4'  C5'  C3'  positiv
 GKH  chir_02  C3'  O3'  C4'  C2'  positiv
 GKH  chir_03  C2'  O2'  C3'  C1'  positiv
 GKH  chir_04  C1'  O4'  N9   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
 GKH  plan-1  CAK  0.020
 GKH  plan-1  NAL  0.020
 GKH  plan-1  SBN  0.020
 GKH  plan-1  CBM  0.020
 GKH  plan-1  CAM  0.020
 GKH  plan-1  CAN  0.020
 GKH  plan-1  H8   0.020
 GKH  plan-1  CAJ  0.020
 GKH  plan-2  C2   0.020
 GKH  plan-2  C4   0.020
 GKH  plan-2  C5   0.020
 GKH  plan-2  C6   0.020
 GKH  plan-2  N9   0.020
 GKH  plan-2  C1'  0.020
 GKH  plan-2  C8   0.020
 GKH  plan-2  N7   0.020
 GKH  plan-2  N3   0.020
 GKH  plan-2  N1   0.020
 GKH  plan-2  N6   0.020
 GKH  plan-2  H1   0.020
 GKH  plan-2  H18  0.020
 GKH  plan-3  NBO  0.020
 GKH  plan-3  CAE  0.020
 GKH  plan-3  CAD  0.020
 GKH  plan-3  CAC  0.020
 GKH  plan-3  CAB  0.020
 GKH  plan-3  OAA  0.020
 GKH  plan-3  CBP  0.020
 GKH  plan-3  CAF  0.020
 GKH  plan-3  SAG  0.020
 GKH  plan-3  CAH  0.020
 GKH  plan-3  CAI  0.020
 GKH  plan-3  H3   0.020
 GKH  plan-3  H5   0.020
 GKH  plan-3  H2   0.020
 GKH  plan-4  C6   0.020
 GKH  plan-4  N6   0.020
 GKH  plan-4  H19  0.020
 GKH  plan-4  H20  0.020
 GKH  plan-5  CAM  0.020
 GKH  plan-5  CAN  0.020
 GKH  plan-5  OBL  0.020
 GKH  plan-5  NAO  0.020
 GKH  plan-5  SAP  0.020
 GKH  plan-5  H9   0.020
 GKH  plan-6  CAH  0.020
 GKH  plan-6  CAI  0.020
 GKH  plan-6  CAK  0.020
 GKH  plan-6  H6   0.020
 GKH  plan-6  CAJ  0.020
 GKH  plan-6  H7   0.020

