# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct  2 08:50:05 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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
 GKE  GKE  "GUANOSINE 5'-DIPHOSPHATE-BETA-L-GULOSE"  ligand  64  39  .  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_GKE
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
 GKE  N2    N  NH2   0  -0.866  13.6355  41.1312   8.9949
 GKE  C2    C  CR6   0   0.678  13.0604  42.3372   9.0674
 GKE  N1    N  NR16  0  -0.725  11.9725  42.4614   9.8860
 GKE  N3    N  N     0  -0.509  13.5553  43.3423   8.3835
 GKE  C4    C  CR56  0   0.498  12.8782  44.4869   8.5456
 GKE  C5    C  CR56  0  -0.095  11.7649  44.7080   9.3387
 GKE  C6    C  CR6   0   0.497  11.2367  43.6296  10.1066
 GKE  O6    O  OC    0  -0.466  10.2857  43.6316  10.8694
 GKE  N7    N  N     0  -0.442  11.3329  46.0051   9.2387
 GKE  C8    C  CR15  0   0.092  12.1569  46.5542   8.4056
 GKE  N9    N  NR5   0  -0.547  13.1237  45.6913   7.9467
 GKE  C1'   C  CH1   0   0.228  14.1960  46.1087   7.0816
 GKE  C2'   C  CH1   0  -0.002  15.5585  46.2334   7.7536
 GKE  O2'   O  OH1   0  -0.652  15.5798  47.3719   8.5547
 GKE  C3'   C  CH1   0  -0.061  16.4699  46.2420   6.5210
 GKE  O3'   O  OH1   0  -0.662  16.4735  47.5457   6.0020
 GKE  C4'   C  CH1   0  -0.011  15.7379  45.2476   5.5953
 GKE  O4'   O  O2    0  -0.492  14.3818  45.1946   6.0435
 GKE  C5'   C  CH2   0  -0.199  16.3439  43.8635   5.5624
 GKE  O5'   O  O2    0  -0.576  16.6579  43.4613   6.8968
 GKE  PA    P  P     0   1.508  16.8819  41.9499   7.3174
 GKE  O1A   O  OH1   0  -0.759  18.3129  41.5953   6.7940
 GKE  O2A   O  O     0  -0.691  15.8022  40.9924   6.9894
 GKE  O3A   O  O2    0  -0.698  16.9592  42.1870   8.9147
 GKE  PB    P  P     0   1.458  18.1084  42.2029  10.0466
 GKE  O2B   O  O     0  -0.665  19.4760  42.4244   9.5585
 GKE  O3B   O  OH1   0  -0.707  17.5404  43.2472  11.0983
 GKE  O1B   O  O2    0  -0.594  17.8167  40.8596  10.8567
 GKE  C1G   C  CH1   0   0.309  17.3627  39.6776  10.2379
 GKE  O5G   O  O2    0  -0.515  18.2278  39.4272   9.1712
 GKE  C5G   C  CH1   0  -0.008  17.9554  38.2287   8.4553
 GKE  C6G   C  CH2   0  -0.152  18.9486  38.1311   7.3184
 GKE  O6A   O  OH1   0  -0.687  18.6262  39.1024   6.3277
 GKE  C2G   C  CH1   0   0.019  17.4236  38.5580  11.2664
 GKE  O2G   O  OH1   0  -0.663  16.5286  38.8784  12.2943
 GKE  C3G   C  CH1   0  -0.079  17.0957  37.2322  10.5789
 GKE  O3G   O  OH1   0  -0.658  15.7546  37.2783  10.1627
 GKE  C4G   C  CH1   0  -0.013  18.0346  37.0214   9.3802
 GKE  O4G   O  OH1   0  -0.663  19.3691  36.8579   9.7905
 GKE  H2N1  H  HNH2  0   0.429  14.3431  40.9856   8.2825
 GKE  HA2   H  HNH2  0   0.407  13.1775  40.3153   9.3645
 GKE  HA    H  HNR6  0   0.422  11.6559  41.6453  10.3948
 GKE  HB    H  HCR5  0   0.292  12.1293  47.5818   8.0733
 GKE  HC    H  HCH1  0   0.253  13.8942  47.0939   6.7019
 GKE  HD    H  HCH1  0   0.250  15.7551  45.3229   8.3319
 GKE  H2'   H  HOH1  0   0.461  16.3673  47.3499   9.1070
 GKE  HE    H  HCH1  0   0.254  17.4863  45.9034   6.7533
 GKE  H3'   H  HOH1  0   0.456  17.0088  47.5554   5.2020
 GKE  HF    H  HCH1  0   0.265  15.7560  45.6164   4.5631
 GKE  HA1   H  HCH2  0   0.254  17.2590  43.8899   4.9670
 GKE  HB2   H  HCH2  0   0.261  15.6505  43.1612   5.0927
 GKE  H1A   H  HOH1  0   0.507  18.4878  40.6090   6.6516
 GKE  H3B   H  HOH1  0   0.505  17.9466  44.1239  11.0404
 GKE  HG    H  HCH1  0   0.232  16.3324  39.8234   9.8825
 GKE  HI    H  HCH1  0   0.250  16.9404  38.2655   8.0381
 GKE  HB1   H  HCH2  0   0.242  18.8785  37.1315   6.8820
 GKE  HC2   H  HCH2  0   0.237  19.9682  38.2722   7.6842
 GKE  H6A   H  HOH1  0   0.488  19.2058  38.9804   5.5663
 GKE  HH    H  HCH1  0   0.237  18.4580  38.4957  11.6287
 GKE  H2G   H  HOH1  0   0.458  16.6828  38.2799  13.0322
 GKE  H3G   H  HCH1  0   0.248  17.2590  36.4150  11.2990
 GKE  HJ    H  HOH1  0   0.458  15.5116  36.4188   9.8032
 GKE  H4G   H  HCH1  0   0.245  17.6815  36.1472   8.8126
 GKE  HK    H  HOH1  0   0.459  19.4355  36.0472  10.3058

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
 GKE  N2   C2    single    1.338  0.020  1.338
 GKE  N2   H2N1  single    0.890  0.020  1.040
 GKE  N2   HA2   single    0.890  0.020  1.040
 GKE  C2   N1    aromatic  1.367  0.020  1.367
 GKE  C2   N3    aromatic  1.312  0.020  1.312
 GKE  N1   C6    aromatic  1.398  0.020  1.398
 GKE  N1   HA    single    0.860  0.020  1.020
 GKE  N3   C4    aromatic  1.340  0.020  1.340
 GKE  C4   C5    aromatic  1.385  0.020  1.385
 GKE  C4   N9    aromatic  1.367  0.020  1.367
 GKE  C5   C6    aromatic  1.425  0.020  1.425
 GKE  C5   N7    aromatic  1.371  0.020  1.371
 GKE  C6   O6    double    1.219  0.020  1.219
 GKE  N7   C8    aromatic  1.294  0.020  1.294
 GKE  C8   N9    aromatic  1.375  0.020  1.375
 GKE  C8   HB    single    0.930  0.020  1.080
 GKE  N9   C1'   single    1.440  0.020  1.440
 GKE  C1'  C2'   single    1.524  0.020  1.524
 GKE  C1'  O4'   single    1.396  0.020  1.396
 GKE  C1'  HC    single    0.970  0.020  1.090
 GKE  C2'  O2'   single    1.392  0.020  1.392
 GKE  C2'  C3'   single    1.533  0.020  1.533
 GKE  C2'  HD    single    0.970  0.020  1.090
 GKE  O2'  H2'   single    0.850  0.020  0.980
 GKE  C3'  O3'   single    1.403  0.020  1.403
 GKE  C3'  C4'   single    1.543  0.020  1.543
 GKE  C3'  HE    single    0.970  0.020  1.090
 GKE  O3'  H3'   single    0.850  0.020  0.980
 GKE  C4'  O4'   single    1.429  0.020  1.429
 GKE  C4'  C5'   single    1.511  0.020  1.511
 GKE  C4'  HF    single    0.970  0.020  1.090
 GKE  C5'  O5'   single    1.429  0.020  1.429
 GKE  C5'  HA1   single    0.970  0.020  1.090
 GKE  C5'  HB2   single    0.970  0.020  1.090
 GKE  O5'  PA    single    1.585  0.020  1.585
 GKE  PA   O1A   single    1.564  0.020  1.564
 GKE  PA   O2A   double    1.480  0.020  1.480
 GKE  PA   O3A   single    1.617  0.020  1.617
 GKE  O1A  H1A   single    0.850  0.020  0.980
 GKE  O3A  PB    single    1.613  0.020  1.613
 GKE  PB   O2B   double    1.469  0.020  1.469
 GKE  PB   O3B   single    1.587  0.020  1.587
 GKE  PB   O1B   single    1.596  0.020  1.596
 GKE  O3B  H3B   single    0.850  0.020  0.980
 GKE  O1B  C1G   single    1.409  0.020  1.409
 GKE  C1G  O5G   single    1.396  0.020  1.396
 GKE  C1G  C2G   single    1.522  0.020  1.522
 GKE  C1G  HG    single    0.970  0.020  1.090
 GKE  O5G  C5G   single    1.422  0.020  1.422
 GKE  C5G  C6G   single    1.513  0.020  1.513
 GKE  C5G  C4G   single    1.523  0.020  1.523
 GKE  C5G  HI    single    0.970  0.020  1.090
 GKE  C6G  O6A   single    1.424  0.020  1.424
 GKE  C6G  HB1   single    0.970  0.020  1.090
 GKE  C6G  HC2   single    0.970  0.020  1.090
 GKE  O6A  H6A   single    0.850  0.020  0.980
 GKE  C2G  O2G   single    1.400  0.020  1.400
 GKE  C2G  C3G   single    1.529  0.020  1.529
 GKE  C2G  HH    single    0.970  0.020  1.090
 GKE  O2G  H2G   single    0.850  0.020  0.980
 GKE  C3G  O3G   single    1.405  0.020  1.405
 GKE  C3G  C4G   single    1.537  0.020  1.537
 GKE  C3G  H3G   single    0.970  0.020  1.090
 GKE  O3G  HJ    single    0.850  0.020  0.980
 GKE  C4G  O4G   single    1.406  0.020  1.406
 GKE  C4G  H4G   single    0.970  0.020  1.090
 GKE  O4G  HK    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
 GKE  HA2   N2   H2N1  117.33  3.000
 GKE  HA2   N2   C2    121.02  3.000
 GKE  H2N1  N2   C2    117.85  3.000
 GKE  N3    C2   N1    122.85  3.000
 GKE  N3    C2   N2    119.99  3.000
 GKE  N1    C2   N2    117.15  3.000
 GKE  HA    N1   C6    115.45  3.000
 GKE  HA    N1   C2    118.46  3.000
 GKE  C6    N1   C2    126.10  3.000
 GKE  C4    N3   C2    113.62  3.000
 GKE  N9    C4   C5    104.75  3.000
 GKE  N9    C4   N3    127.51  3.000
 GKE  C5    C4   N3    127.74  3.000
 GKE  N7    C5   C6    129.68  3.000
 GKE  N7    C5   C4    111.26  3.000
 GKE  C6    C5   C4    119.06  3.000
 GKE  O6    C6   C5    128.67  3.000
 GKE  O6    C6   N1    120.71  3.000
 GKE  C5    C6   N1    110.62  3.000
 GKE  C8    N7   C5    104.35  3.000
 GKE  HB    C8   N9    120.82  3.000
 GKE  HB    C8   N7    125.83  3.000
 GKE  N9    C8   N7    113.35  3.000
 GKE  C1'   N9   C8    122.85  3.000
 GKE  C1'   N9   C4    130.72  3.000
 GKE  C8    N9   C4    106.28  3.000
 GKE  HC    C1'  O4'   111.53  3.000
 GKE  HC    C1'  C2'   108.95  3.000
 GKE  O4'   C1'  C2'   105.22  3.000
 GKE  HC    C1'  N9    105.26  3.000
 GKE  O4'   C1'  N9    110.87  3.000
 GKE  C2'   C1'  N9    115.12  3.000
 GKE  HD    C2'  C3'   108.79  3.000
 GKE  HD    C2'  O2'   111.90  3.000
 GKE  C3'   C2'  O2'   116.68  3.000
 GKE  HD    C2'  C1'   108.96  3.000
 GKE  C3'   C2'  C1'   100.22  3.000
 GKE  O2'   C2'  C1'   109.53  3.000
 GKE  H2'   O2'  C2'   108.91  3.000
 GKE  HE    C3'  C4'   111.59  3.000
 GKE  HE    C3'  O3'   111.28  3.000
 GKE  C4'   C3'  O3'   112.21  3.000
 GKE  HE    C3'  C2'   112.28  3.000
 GKE  C4'   C3'  C2'   101.34  3.000
 GKE  O3'   C3'  C2'   107.70  3.000
 GKE  H3'   O3'  C3'   108.55  3.000
 GKE  HF    C4'  C5'   106.32  3.000
 GKE  HF    C4'  O4'   108.87  3.000
 GKE  C5'   C4'  O4'   110.69  3.000
 GKE  HF    C4'  C3'   109.88  3.000
 GKE  C5'   C4'  C3'   114.39  3.000
 GKE  O4'   C4'  C3'   106.61  3.000
 GKE  C4'   O4'  C1'   109.59  3.000
 GKE  HB2   C5'  HA1   108.23  3.000
 GKE  HB2   C5'  O5'   111.10  3.000
 GKE  HA1   C5'  O5'   109.38  3.000
 GKE  HB2   C5'  C4'   110.09  3.000
 GKE  HA1   C5'  C4'   109.01  3.000
 GKE  O5'   C5'  C4'   109.01  3.000
 GKE  PA    O5'  C5'   123.20  3.000
 GKE  O3A   PA   O2A   110.41  3.000
 GKE  O3A   PA   O1A   108.67  3.000
 GKE  O2A   PA   O1A   116.52  3.000
 GKE  O3A   PA   O5'    97.42  3.000
 GKE  O2A   PA   O5'   117.07  3.000
 GKE  O1A   PA   O5'   104.87  3.000
 GKE  H1A   O1A  PA    115.23  3.000
 GKE  PB    O3A  PA    136.78  3.000
 GKE  O1B   PB   O3B    98.74  3.000
 GKE  O1B   PB   O2B   117.76  3.000
 GKE  O3B   PB   O2B   117.01  3.000
 GKE  O1B   PB   O3A   102.58  3.000
 GKE  O3B   PB   O3A   102.51  3.000
 GKE  O2B   PB   O3A   115.57  3.000
 GKE  H3B   O3B  PB    113.96  3.000
 GKE  C1G   O1B  PB    122.82  3.000
 GKE  HG    C1G  C2G   110.71  3.000
 GKE  HG    C1G  O5G   110.94  3.000
 GKE  C2G   C1G  O5G   111.08  3.000
 GKE  HG    C1G  O1B   109.42  3.000
 GKE  C2G   C1G  O1B   107.90  3.000
 GKE  O5G   C1G  O1B   106.64  3.000
 GKE  C5G   O5G  C1G   114.65  3.000
 GKE  HI    C5G  C4G   107.78  3.000
 GKE  HI    C5G  C6G   108.87  3.000
 GKE  C4G   C5G  C6G   111.79  3.000
 GKE  HI    C5G  O5G   109.88  3.000
 GKE  C4G   C5G  O5G   110.64  3.000
 GKE  C6G   C5G  O5G   107.87  3.000
 GKE  HC2   C6G  HB1   108.16  3.000
 GKE  HC2   C6G  O6A   110.86  3.000
 GKE  HB1   C6G  O6A   109.35  3.000
 GKE  HC2   C6G  C5G   110.66  3.000
 GKE  HB1   C6G  C5G   108.48  3.000
 GKE  O6A   C6G  C5G   109.28  3.000
 GKE  H6A   O6A  C6G   109.08  3.000
 GKE  HH    C2G  C3G   107.53  3.000
 GKE  HH    C2G  O2G   111.90  3.000
 GKE  C3G   C2G  O2G   113.04  3.000
 GKE  HH    C2G  C1G   107.61  3.000
 GKE  C3G   C2G  C1G   109.00  3.000
 GKE  O2G   C2G  C1G   107.60  3.000
 GKE  H2G   O2G  C2G   108.55  3.000
 GKE  H3G   C3G  C4G   108.52  3.000
 GKE  H3G   C3G  O3G   111.07  3.000
 GKE  C4G   C3G  O3G   110.88  3.000
 GKE  H3G   C3G  C2G   108.52  3.000
 GKE  C4G   C3G  C2G   109.79  3.000
 GKE  O3G   C3G  C2G   108.03  3.000
 GKE  HJ    O3G  C3G   108.79  3.000
 GKE  H4G   C4G  O4G   111.27  3.000
 GKE  H4G   C4G  C3G   108.37  3.000
 GKE  O4G   C4G  C3G   111.60  3.000
 GKE  H4G   C4G  C5G   107.45  3.000
 GKE  O4G   C4G  C5G   108.59  3.000
 GKE  C3G   C4G  C5G   109.46  3.000
 GKE  HK    O4G  C4G   108.64  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
 GKE  CONST_01  C5    C6   N1   C2      0.00   0.0  0
 GKE  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 GKE  CONST_03  N9    C4   N3   C2    180.00   0.0  0
 GKE  CONST_04  C4    N3   C2   N1      0.00   0.0  0
 GKE  CONST_05  C4    C5   C6   N1      0.00   0.0  0
 GKE  CONST_06  N7    C5   C6   N1    180.00   0.0  0
 GKE  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 GKE  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 GKE  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 GKE  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 GKE  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 GKE  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 GKE  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 GKE  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 GKE  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 GKE  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 GKE  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 GKE  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 GKE  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 GKE  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 GKE  CONST_21  C6    N1   C2   N2    180.00   0.0  0
 GKE  CONST_22  C4    N3   C2   N2    180.00   0.0  0
 GKE  CONST_23  O6    C6   N1   C2    180.00   0.0  0
 GKE  CONST_24  O6    C6   C5   C4    180.00   0.0  0
 GKE  CONST_25  N7    C5   C6   O6      0.00   0.0  0
 GKE  CONST_26  HA    N1   C2   N3    180.00   0.0  0
 GKE  CONST_27  HB    C8   N9   C4    180.00   0.0  0
 GKE  CONST_28  HA    N1   C6   C5    180.00   0.0  0
 GKE  CONST_29  HB    C8   N7   C5    180.00   0.0  0
 GKE  CONST_30  HB    C8   N9   C1'     0.00   0.0  0
 GKE  CONST_31  HA    N1   C6   O6      0.00   0.0  0
 GKE  CONST_32  H2N1  N2   C2   N1    180.00   0.0  0
 GKE  CONST_33  HA2   N2   C2   N1      0.00   0.0  0
 GKE  CONST_34  H2N1  N2   C2   N3      0.00   0.0  0
 GKE  CONST_35  HA2   N2   C2   N3    180.00   0.0  0
 GKE  Var_01    HA    N1   C2   N2      0.06  30.0  1
 GKE  Var_02    PA    O5'  C5'  C4'   160.55  30.0  3
 GKE  Var_03    C1G   O1B  PB   O3A    35.96  30.0  3
 GKE  Var_04    C1G   O1B  PB   O2B   -92.16  30.0  3
 GKE  Var_05    C1G   O1B  PB   O3B   140.96  30.0  3
 GKE  Var_06    O1A   PA   O5'  C5'    76.55  30.0  3
 GKE  Var_07    O2A   PA   O5'  C5'   -54.34  30.0  3
 GKE  Var_08    O3A   PA   O5'  C5'  -171.82  30.0  3
 GKE  Var_09    PB    O3A  PA   O5'  -105.67  30.0  3
 GKE  Var_10    O2B   PB   O3A  PA     21.10  30.0  3
 GKE  Var_11    O3B   PB   O3A  PA    149.55  30.0  3
 GKE  Var_12    O1B   PB   O3A  PA   -108.38  30.0  3
 GKE  Var_13    PB    O3A  PA   O1A     2.82  30.0  3
 GKE  Var_14    PB    O3A  PA   O2A   131.77  30.0  3
 GKE  Var_15    HA1   C5'  O5'  PA    -80.35  30.0  1
 GKE  Var_16    HB2   C5'  O5'  PA     39.07  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
 GKE  chir_01  C1'  N9   C2'  O4'  negativ
 GKE  chir_02  C2'  O2'  C3'  C1'  positiv
 GKE  chir_03  C3'  O3'  C4'  C2'  positiv
 GKE  chir_04  C4'  O4'  C3'  C5'  negativ
 GKE  chir_07  C1G  O1B  O5G  C2G  negativ
 GKE  chir_08  C5G  O5G  C6G  C4G  negativ
 GKE  chir_09  C2G  O2G  C1G  C3G  positiv
 GKE  chir_10  C3G  O3G  C2G  C4G  positiv
 GKE  chir_11  C4G  O4G  C3G  C5G  negativ
 GKE  chir_12  PA   O1A  O2A  O3A  both
 GKE  chir_13  PB   O3B  O2B  O3A  both

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
 GKE  plan-1  C2    0.020
 GKE  plan-1  N1    0.020
 GKE  plan-1  C5    0.020
 GKE  plan-1  C6    0.020
 GKE  plan-1  O6    0.020
 GKE  plan-1  HA    0.020
 GKE  plan-2  N3    0.020
 GKE  plan-2  C4    0.020
 GKE  plan-2  C5    0.020
 GKE  plan-2  C6    0.020
 GKE  plan-2  N7    0.020
 GKE  plan-2  C8    0.020
 GKE  plan-2  N9    0.020
 GKE  plan-2  C1'   0.020
 GKE  plan-2  HB    0.020
 GKE  plan-3  N2    0.020
 GKE  plan-3  C2    0.020
 GKE  plan-3  H2N1  0.020
 GKE  plan-3  HA2   0.020
 GKE  plan-4  C2    0.020
 GKE  plan-4  N3    0.020
 GKE  plan-4  C4    0.020

