# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 03:24:14 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H]5S[C@@](O)(CCC(O)=O)O[C@@H]5[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
 CGK  CGK  '3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)'  ligand  67  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CGK
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
 CGK  O    O  OH1    0  -0.627   6.1854  -2.6354  -0.9671
 CGK  CX   C  CT     0   0.361   6.7175  -1.5237  -0.3748
 CGK  CY   C  CH2    0  -0.439   8.2338  -1.5972  -0.4559
 CGK  CT   C  CH2    0  -0.599   8.7870  -1.6330  -1.8703
 CGK  CI   C  C      0   0.420  10.3250  -1.6440  -1.9589
 CGK  OI2  O  OC    -1  -0.629  10.8001  -1.8582  -3.0932
 CGK  OI1  O  O      0  -0.607  10.9707  -1.4270  -0.9150
 CGK  O1   O  O2     0  -0.472   6.2648  -1.4555   0.9465
 CGK  C2   C  CR15   0  -0.069   6.2190  -0.1574   1.4801
 CGK  C1   C  CR15   0  -0.093   5.6481   0.7929   0.4186
 CGK  SX   S  S2     0  -0.044   6.0783   0.0481  -1.1706
 CGK  C3   C  CR15   0   0.015   5.1319  -0.1181   2.5427
 CGK  O2   O  OH1    0  -0.655   5.1838  -1.2324   3.3807
 CGK  C4   C  CR15   0  -0.014   3.8757  -0.0094   1.6703
 CGK  O3   O  O      0  -0.478   4.2634   0.8908   0.6436
 CGK  C5   C  CH2    0  -0.153   2.6790   0.5415   2.4028
 CGK  O4   O  O2     0  -0.618   1.5767   0.5971   1.5243
 CGK  P1   P  P      0   1.345   0.0735   0.6321   2.1968
 CGK  O5   O  OP    -1  -0.788  -0.2006  -0.6818   2.8580
 CGK  O6   O  O      0  -0.797  -0.1190   1.9127   2.9441
 CGK  O7   O  O2     0  -0.732  -0.7188   0.6625   0.7627
 CGK  P2   P  P      0   1.355  -1.7980   1.8077   0.3030
 CGK  O9   O  O      0  -0.780  -2.9902   1.8034   1.2138
 CGK  O8   O  OP    -1  -0.791  -1.1137   3.0938  -0.0314
 CGK  O10  O  O2     0  -0.615  -2.1736   1.0077  -1.0872
 CGK  CA1  C  CH2    0  -0.150  -3.1684   1.5757  -1.9049
 CGK  CA2  C  CH1    0  -0.042  -3.8985   0.4619  -2.6333
 CGK  OA3  O  O2     0  -0.490  -4.4240  -0.4938  -1.7061
 CGK  CA5  C  CH1    0   0.226  -5.8185  -0.4315  -1.6651
 CGK  CA4  C  CH1    0  -0.049  -6.1982   0.8786  -2.3556
 CGK  OA2  O  OH1    0  -0.652  -7.4977   0.7984  -2.8577
 CGK  CA3  C  CH1    0  -0.034  -5.0966   0.9813  -3.4149
 CGK  OA1  O  OH1    0  -0.668  -5.3504   0.1153  -4.4901
 CGK  N9A  N  NR5    0  -0.542  -6.2568  -0.5183  -0.2927
 CGK  C4A  C  CR5    0   0.486  -7.3362  -1.2184   0.1618
 CGK  C5M  C  CR5    0  -0.012  -7.3726  -0.9795   1.5270
 CGK  N7A  N  N      0  -0.459  -6.3403  -0.1610   1.9054
 CGK  C8A  C  CR15   0   0.068  -5.7005   0.0937   0.8003
 CGK  N3A  N  N      0  -0.455  -8.1804  -1.9816  -0.5295
 CGK  C2A  C  C1     0   0.041  -9.1044  -2.5175   0.2480
 CGK  N1A  N  N      0  -0.475  -9.2658  -2.3753   1.5614
 CGK  C6A  C  C      0   0.450  -8.4089  -1.6060   2.2420
 CGK  N6A  N  NH2    0  -0.817  -8.5737  -1.4507   3.5583
 CGK  H1   H  HOH1   0   0.460   5.2220  -2.5687  -0.9791
 CGK  H2   H  HCH2   0   0.236   8.6505  -0.7435   0.0820
 CGK  H3   H  HCH2   0   0.239   8.5478  -2.4927   0.0900
 CGK  H4   H  HCH2   0   0.231   8.4025  -2.5013  -2.4107
 CGK  H5   H  HCH2   0   0.230   8.4328  -0.7591  -2.4300
 CGK  H7   H  HCR5   0   0.279   7.2012   0.1686   1.8358
 CGK  H8   H  HCR5   0   0.286   6.0841   1.7913   0.4713
 CGK  H9   H  HCR5   0   0.242   5.2496   0.8200   3.1041
 CGK  H10  H  HOH1   0   0.461   4.6930  -1.0355   4.1837
 CGK  H11  H  HCR5   0   0.229   3.6257  -0.9963   1.2553
 CGK  H12  H  HCH2   0   0.209   2.4775  -0.1124   3.2607
 CGK  H13  H  HCH2   0   0.214   2.9176   1.5361   2.7981
 CGK  H16  H  HCH2   0   0.205  -3.8791   2.1752  -1.3220
 CGK  H17  H  HCH2   0   0.229  -2.7259   2.2436  -2.6525
 CGK  H18  H  HCH1   0   0.262  -3.1961  -0.0580  -3.2916
 CGK  H19  H  HCH1   0   0.257  -6.2793  -1.2781  -2.1866
 CGK  H20  H  HCH1   0   0.248  -6.0901   1.7067  -1.6440
 CGK  H21  H  HOH1   0   0.469  -7.8143   1.6888  -3.0415
 CGK  H22  H  HCH1   0   0.252  -4.9476   2.0156  -3.7527
 CGK  H23  H  HOH1   0   0.449  -6.2707   0.2309  -4.7542
 CGK  H24  H  HCR5   0   0.327  -4.8019   0.6972   0.7350
 CGK  H25  H  H      0   0.249  -9.8292  -3.1580  -0.2432
 CGK  H26  H  HNH2   0   0.401  -9.2751  -1.9834   4.0429
 CGK  H27  H  HNH2   0   0.409  -7.8908  -0.9591   4.1077

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
 CGK  N6A  C6A  single    1.336  0.020  1.336
 CGK  N1A  C6A  aromatic  1.338  0.020  1.338
 CGK  N1A  C2A  aromatic  1.331  0.020  1.331
 CGK  C6A  C5M  aromatic  1.406  0.020  1.406
 CGK  C2A  N3A  aromatic  1.321  0.020  1.321
 CGK  C5M  N7A  aromatic  1.371  0.020  1.371
 CGK  C5M  C4A  aromatic  1.386  0.020  1.386
 CGK  N3A  C4A  aromatic  1.332  0.020  1.332
 CGK  N7A  C8A  aromatic  1.302  0.020  1.302
 CGK  C4A  N9A  aromatic  1.365  0.020  1.365
 CGK  C8A  N9A  aromatic  1.371  0.020  1.371
 CGK  N9A  CA5  single    1.443  0.020  1.443
 CGK  CA5  OA3  single    1.396  0.020  1.396
 CGK  CA5  CA4  single    1.529  0.020  1.529
 CGK  OA2  CA4  single    1.395  0.020  1.395
 CGK  OA3  CA2  single    1.431  0.020  1.431
 CGK  CA4  CA3  single    1.532  0.020  1.532
 CGK  CA2  CA3  single    1.522  0.020  1.522
 CGK  CA2  CA1  single    1.518  0.020  1.518
 CGK  CA3  OA1  single    1.404  0.020  1.404
 CGK  CA1  O10  single    1.407  0.020  1.407
 CGK  O10  P2   single    1.647  0.020  1.647
 CGK  O9   P2   deloc     1.500  0.020  1.500
 CGK  O6   P1   deloc     1.495  0.020  1.495
 CGK  O7   P2   single    1.639  0.020  1.639
 CGK  O7   P1   single    1.639  0.020  1.639
 CGK  P2   O8   deloc     1.495  0.020  1.495
 CGK  O5   P1   deloc     1.496  0.020  1.496
 CGK  P1   O4   single    1.647  0.020  1.647
 CGK  O4   C5   single    1.411  0.020  1.411
 CGK  O2   C3   single    1.395  0.020  1.395
 CGK  C5   C4   single    1.507  0.020  1.507
 CGK  C3   C4   single    1.533  0.020  1.533
 CGK  C3   C2   single    1.521  0.020  1.521
 CGK  OI1  CI   deloc     1.246  0.020  1.246
 CGK  C4   O3   single    1.419  0.020  1.419
 CGK  C2   C1   single    1.535  0.020  1.535
 CGK  C2   O1   single    1.404  0.020  1.404
 CGK  O3   C1   single    1.406  0.020  1.406
 CGK  CI   OI2  deloc     1.248  0.020  1.248
 CGK  CI   CT   single    1.541  0.020  1.541
 CGK  C1   SX   single    1.807  0.020  1.807
 CGK  O1   CX   single    1.398  0.020  1.398
 CGK  CT   CY   single    1.519  0.020  1.519
 CGK  CY   CX   single    1.520  0.020  1.520
 CGK  CX   SX   single    1.874  0.020  1.874
 CGK  CX   O    single    1.367  0.020  1.367
 CGK  O    H1   single    0.850  0.020  0.980
 CGK  CY   H2   single    0.970  0.020  1.090
 CGK  CY   H3   single    0.970  0.020  1.090
 CGK  CT   H4   single    0.970  0.020  1.090
 CGK  CT   H5   single    0.970  0.020  1.090
 CGK  C2   H7   single    0.970  0.020  1.090
 CGK  C1   H8   single    0.970  0.020  1.090
 CGK  C3   H9   single    0.970  0.020  1.090
 CGK  O2   H10  single    0.850  0.020  0.980
 CGK  C4   H11  single    0.970  0.020  1.090
 CGK  C5   H12  single    0.970  0.020  1.090
 CGK  C5   H13  single    0.970  0.020  1.090
 CGK  CA1  H16  single    0.970  0.020  1.090
 CGK  CA1  H17  single    0.970  0.020  1.090
 CGK  CA2  H18  single    0.970  0.020  1.090
 CGK  CA5  H19  single    0.970  0.020  1.090
 CGK  CA4  H20  single    0.970  0.020  1.090
 CGK  OA2  H21  single    0.850  0.020  0.980
 CGK  CA3  H22  single    0.970  0.020  1.090
 CGK  OA1  H23  single    0.850  0.020  0.980
 CGK  C8A  H24  single    0.930  0.020  1.080
 CGK  C2A  H25  single    0.930  0.020  1.080
 CGK  N6A  H26  single    0.860  0.020  1.020
 CGK  N6A  H27  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
 CGK  H1   O    CX   109.72  3.000
 CGK  SX   CX   O1   104.47  3.000
 CGK  SX   CX   CY   110.98  3.000
 CGK  O1   CX   CY   112.07  3.000
 CGK  SX   CX   O    111.42  3.000
 CGK  CY   CX   O    109.01  3.000
 CGK  O1   CX   O    108.84  3.000
 CGK  H3   CY   H2   106.53  3.000
 CGK  H3   CY   CT   109.91  3.000
 CGK  H2   CY   CT   109.76  3.000
 CGK  H3   CY   CX   107.40  3.000
 CGK  H2   CY   CX   108.46  3.000
 CGK  CT   CY   CX   114.46  3.000
 CGK  H5   CT   H4   105.50  3.000
 CGK  H5   CT   CI   107.39  3.000
 CGK  H4   CT   CI   108.49  3.000
 CGK  H5   CT   CY   109.81  3.000
 CGK  H4   CT   CY   110.54  3.000
 CGK  CI   CT   CY   114.66  3.000
 CGK  OI1  CI   OI2  126.42  3.000
 CGK  OI2  CI   CT   115.68  3.000
 CGK  OI1  CI   CT   117.89  3.000
 CGK  C2   O1   CX   114.50  3.000
 CGK  H7   C2   C3   114.00  3.000
 CGK  H7   C2   C1   111.98  3.000
 CGK  C3   C2   C1   101.62  3.000
 CGK  H7   C2   O1   111.69  3.000
 CGK  C1   C2   O1   108.77  3.000
 CGK  C3   C2   O1   108.23  3.000
 CGK  H8   C1   O3   108.80  3.000
 CGK  H8   C1   SX   108.94  3.000
 CGK  O3   C1   SX   113.82  3.000
 CGK  H8   C1   C2   112.62  3.000
 CGK  SX   C1   C2   105.33  3.000
 CGK  O3   C1   C2   107.38  3.000
 CGK  C1   SX   CX    93.06  3.000
 CGK  H9   C3   C4   108.52  3.000
 CGK  H9   C3   O2   111.76  3.000
 CGK  C4   C3   O2   115.39  3.000
 CGK  H9   C3   C2   107.60  3.000
 CGK  C4   C3   C2   100.94  3.000
 CGK  O2   C3   C2   111.87  3.000
 CGK  H10  O2   C3   108.61  3.000
 CGK  H11  C4   C5   109.32  3.000
 CGK  H11  C4   O3   111.00  3.000
 CGK  C5   C4   O3   109.67  3.000
 CGK  H11  C4   C3   109.72  3.000
 CGK  O3   C4   C3   103.46  3.000
 CGK  C5   C4   C3   113.57  3.000
 CGK  C4   O3   C1   109.90  3.000
 CGK  H13  C5   H12  107.38  3.000
 CGK  H13  C5   O4   111.02  3.000
 CGK  H12  C5   O4   111.52  3.000
 CGK  H13  C5   C4   109.50  3.000
 CGK  H12  C5   C4   107.94  3.000
 CGK  O4   C5   C4   109.40  3.000
 CGK  P1   O4   C5   117.37  3.000
 CGK  O7   P1   O6   111.06  3.000
 CGK  O7   P1   O5   108.32  3.000
 CGK  O6   P1   O5   120.51  3.000
 CGK  O5   P1   O4   109.20  3.000
 CGK  O7   P1   O4    94.84  3.000
 CGK  O6   P1   O4   109.87  3.000
 CGK  P2   O7   P1   125.21  3.000
 CGK  O10  P2   O8   109.48  3.000
 CGK  O8   P2   O9   120.14  3.000
 CGK  O10  P2   O9   109.26  3.000
 CGK  O8   P2   O7   111.25  3.000
 CGK  O9   P2   O7   110.54  3.000
 CGK  O10  P2   O7    92.72  3.000
 CGK  CA1  O10  P2   117.10  3.000
 CGK  H17  CA1  H16  106.91  3.000
 CGK  H17  CA1  CA2  108.30  3.000
 CGK  H16  CA1  CA2  110.14  3.000
 CGK  H17  CA1  O10  110.91  3.000
 CGK  H16  CA1  O10  111.69  3.000
 CGK  CA2  CA1  O10  108.82  3.000
 CGK  H18  CA2  CA3  111.02  3.000
 CGK  H18  CA2  OA3  107.95  3.000
 CGK  CA3  CA2  OA3  105.75  3.000
 CGK  H18  CA2  CA1  109.18  3.000
 CGK  CA3  CA2  CA1  112.00  3.000
 CGK  OA3  CA2  CA1  110.83  3.000
 CGK  CA5  OA3  CA2  110.84  3.000
 CGK  H19  CA5  N9A  106.16  3.000
 CGK  H19  CA5  CA4  110.04  3.000
 CGK  N9A  CA5  CA4  113.93  3.000
 CGK  H19  CA5  OA3  111.80  3.000
 CGK  CA4  CA5  OA3  105.84  3.000
 CGK  N9A  CA5  OA3  109.17  3.000
 CGK  H20  CA4  CA3  109.09  3.000
 CGK  H20  CA4  OA2  111.62  3.000
 CGK  CA3  CA4  OA2  115.14  3.000
 CGK  H20  CA4  CA5  109.23  3.000
 CGK  CA3  CA4  CA5  101.02  3.000
 CGK  OA2  CA4  CA5  110.16  3.000
 CGK  H21  OA2  CA4  108.77  3.000
 CGK  H22  CA3  OA1  111.71  3.000
 CGK  H22  CA3  CA4  111.93  3.000
 CGK  OA1  CA3  CA4  111.00  3.000
 CGK  H22  CA3  CA2  111.87  3.000
 CGK  OA1  CA3  CA2  108.97  3.000
 CGK  CA4  CA3  CA2  100.85  3.000
 CGK  H23  OA1  CA3  107.96  3.000
 CGK  C8A  N9A  C4A  106.53  3.000
 CGK  C8A  N9A  CA5  127.46  3.000
 CGK  C4A  N9A  CA5  126.00  3.000
 CGK  N3A  C4A  C5M  126.40  3.000
 CGK  N3A  C4A  N9A  128.51  3.000
 CGK  C5M  C4A  N9A  105.09  3.000
 CGK  C6A  C5M  N7A  132.89  3.000
 CGK  N7A  C5M  C4A  110.79  3.000
 CGK  C6A  C5M  C4A  116.31  3.000
 CGK  C8A  N7A  C5M  104.63  3.000
 CGK  H24  C8A  N7A  124.56  3.000
 CGK  H24  C8A  N9A  122.46  3.000
 CGK  N7A  C8A  N9A  112.95  3.000
 CGK  C2A  N3A  C4A  111.73  3.000
 CGK  H25  C2A  N1A  115.40  3.000
 CGK  H25  C2A  N3A  116.12  3.000
 CGK  N1A  C2A  N3A  128.48  3.000
 CGK  C6A  N1A  C2A  119.07  3.000
 CGK  N6A  C6A  N1A  119.29  3.000
 CGK  N1A  C6A  C5M  118.01  3.000
 CGK  N6A  C6A  C5M  122.70  3.000
 CGK  H27  N6A  H26  118.02  3.000
 CGK  H27  N6A  C6A  120.79  3.000
 CGK  H26  N6A  C6A  119.97  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
 CGK  CONST_01  C6A  C5M  C4A  N9A   180.00   0.0  0
 CGK  CONST_02  N7A  C5M  C4A  N9A     0.00   0.0  0
 CGK  CONST_03  C2A  N3A  C4A  N9A   180.00   0.0  0
 CGK  CONST_04  C5M  N7A  C8A  N9A     0.00   0.0  0
 CGK  CONST_05  N1A  C6A  C5M  C4A     0.00   0.0  0
 CGK  CONST_06  C8A  N7A  C5M  C4A     0.00   0.0  0
 CGK  CONST_07  N1A  C2A  N3A  C4A     0.00   0.0  0
 CGK  CONST_08  N7A  C8A  N9A  C4A     0.00   0.0  0
 CGK  CONST_09  C2A  N1A  C6A  C5M     0.00   0.0  0
 CGK  CONST_10  C2A  N3A  C4A  C5M     0.00   0.0  0
 CGK  CONST_11  C8A  N9A  C4A  C5M     0.00   0.0  0
 CGK  CONST_12  N1A  C6A  C5M  N7A   180.00   0.0  0
 CGK  CONST_13  N3A  C4A  C5M  N7A   180.00   0.0  0
 CGK  CONST_14  C6A  C5M  N7A  C8A   180.00   0.0  0
 CGK  CONST_15  N3A  C4A  N9A  C8A   180.00   0.0  0
 CGK  CONST_16  C6A  N1A  C2A  N3A     0.00   0.0  0
 CGK  CONST_17  C6A  C5M  C4A  N3A     0.00   0.0  0
 CGK  CONST_18  C5M  C4A  N9A  CA5   180.00   0.0  0
 CGK  CONST_19  N3A  C4A  N9A  CA5     0.00   0.0  0
 CGK  CONST_20  N7A  C8A  N9A  CA5   180.00   0.0  0
 CGK  CONST_21  N6A  C6A  C5M  C4A   180.00   0.0  0
 CGK  CONST_22  N6A  C6A  C5M  N7A     0.00   0.0  0
 CGK  CONST_23  N6A  C6A  N1A  C2A   180.00   0.0  0
 CGK  CONST_24  H24  C8A  N9A  CA5     0.00   0.0  0
 CGK  CONST_25  H25  C2A  N3A  C4A   180.00   0.0  0
 CGK  CONST_26  H26  N6A  C6A  C5M   180.00   0.0  0
 CGK  CONST_27  H27  N6A  C6A  C5M     0.00   0.0  0
 CGK  Var_01    CI   CT   CY   CX    177.40  30.0  2
 CGK  Var_02    CA2  CA1  O10  P2   -149.23  30.0  2
 CGK  Var_03    OI1  CI   CT   CY    -10.29  30.0  2
 CGK  Var_04    O6   P1   O4   C5     66.50  30.0  1
 CGK  Var_05    O10  P2   O7   P1   -174.56  30.0  3
 CGK  Var_06    H12  C5   O4   P1     38.92  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
 CGK  chir_01  CX   O1   SX   O    positiv
 CGK  chir_02  C2   O1   C1   C3   negativ
 CGK  chir_03  C1   SX   O3   C2   negativ
 CGK  chir_04  C3   O2   C2   C4   negativ
 CGK  chir_05  C4   O3   C3   C5   negativ
 CGK  chir_08  CA2  OA3  CA3  CA1  negativ
 CGK  chir_09  CA5  OA3  N9A  CA4  negativ
 CGK  chir_10  CA4  OA2  CA5  CA3  negativ
 CGK  chir_11  CA3  OA1  CA2  CA4  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
 CGK  plan-1  C6A  0.020
 CGK  plan-1  N6A  0.020
 CGK  plan-1  H26  0.020
 CGK  plan-1  H27  0.020
 CGK  plan-2  CA5  0.020
 CGK  plan-2  N9A  0.020
 CGK  plan-2  C4A  0.020
 CGK  plan-2  C5M  0.020
 CGK  plan-2  N7A  0.020
 CGK  plan-2  C8A  0.020
 CGK  plan-2  N3A  0.020
 CGK  plan-2  C2A  0.020
 CGK  plan-2  N1A  0.020
 CGK  plan-2  C6A  0.020
 CGK  plan-2  N6A  0.020
 CGK  plan-2  H24  0.020
 CGK  plan-2  H25  0.020
 CGK  plan-3  CT   0.020
 CGK  plan-3  CI   0.020
 CGK  plan-3  OI2  0.020
 CGK  plan-3  OI1  0.020

