# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:57:32 2022
#   Inital geometry file: a 159 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]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\CO[C@H]1[C@@H](O)O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)[C@H]1O
#
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
 KMQ  KMQ  '[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-4-[(~{E})-but-2-enoxy]-3,5-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  67  40  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KMQ
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
 KMQ  C3   C  CH2    0  -0.226  71.7917  76.8205  24.6483
 KMQ  C21  C  C1     0  -0.241  73.0422  77.6016  24.9009
 KMQ  C1   C  C1     0  -0.209  73.8840  77.3568  25.9006
 KMQ  C7   C  CH3    0  -0.706  75.1451  78.1107  26.1631
 KMQ  O2D  O  O2     0  -0.492  70.6453  77.6483  24.6217
 KMQ  C2D  C  CH1    0  -0.080  70.1963  78.0738  25.8802
 KMQ  C3D  C  CH1    0  -0.023  68.8972  77.3613  26.2596
 KMQ  O3D  O  OH1    0  -0.659  68.8398  75.9907  25.9783
 KMQ  C1D  C  CH1    0   0.272  69.6961  79.5106  25.7952
 KMQ  O1D  O  OH1    0  -0.649  70.5139  80.2956  25.0116
 KMQ  O4D  O  O2     0  -0.512  68.3980  79.4136  25.2269
 KMQ  C4D  C  CH1    0   0.041  67.8700  78.1102  25.4072
 KMQ  C5D  C  CH2    0  -0.195  66.4663  78.1711  25.9787
 KMQ  O5D  O  O2     0  -0.614  66.3952  78.9657  27.1424
 KMQ  PB   P  P      0   1.367  65.9608  78.3942  28.6190
 KMQ  O2B  O  OP    -1  -0.790  65.2665  79.5175  29.3204
 KMQ  O1B  O  O      0  -0.787  65.3375  77.0413  28.4845
 KMQ  O3A  O  O2     0  -0.757  67.4351  78.1264  29.3099
 KMQ  PA   P  P      0   1.374  68.5568  79.1926  29.8697
 KMQ  O1A  O  OP    -1  -0.791  69.8457  78.4306  29.8915
 KMQ  O2A  O  O      0  -0.781  68.4424  80.5247  29.2033
 KMQ  O5'  O  O2     0  -0.611  68.0326  79.4332  31.4123
 KMQ  C5'  C  CH2    0  -0.195  67.8300  78.3343  32.2714
 KMQ  C4'  C  CH1    0  -0.030  66.3676  78.3049  32.6995
 KMQ  O4'  O  O2     0  -0.490  66.1127  77.0915  33.4131
 KMQ  C1'  C  CH1    0   0.194  65.8339  77.3566  34.7594
 KMQ  C2'  C  CH1    0  -0.037  66.2881  78.8024  35.0028
 KMQ  O2'  O  OH1    0  -0.654  65.6141  79.4499  36.0367
 KMQ  C3'  C  CH1    0  -0.024  65.9765  79.4318  33.6479
 KMQ  O3'  O  OH1    0  -0.664  64.6000  79.6731  33.4987
 KMQ  N9   N  NR5    0  -0.542  66.4958  76.3763  35.5827
 KMQ  C8   C  CR15   0   0.108  67.8412  76.1248  35.6550
 KMQ  N7   N  N      0  -0.446  68.1393  75.1203  36.4223
 KMQ  C5   C  CR56   0  -0.010  66.9275  74.6712  36.8823
 KMQ  C4   C  CR56   0   0.489  65.8918  75.4338  36.3670
 KMQ  C6   C  CR6    0   0.459  66.5602  73.6141  37.7349
 KMQ  N6   N  NH2    0  -0.817  67.4519  72.7967  38.2968
 KMQ  N1   N  N      0  -0.472  65.2577  73.4310  37.9801
 KMQ  C2   C  CR16   0   0.045  64.3718  74.2457  37.4136
 KMQ  N3   N  N      0  -0.454  64.5930  75.2648  36.6016
 KMQ  H1   H  HCH2   0   0.232  71.8342  76.3484  23.6630
 KMQ  H2   H  HCH2   0   0.212  71.6932  76.0151  25.3863
 KMQ  H3   H  H      0   0.233  73.2537  78.4109  24.2058
 KMQ  H4   H  H      0   0.235  73.6551  76.5466  26.5895
 KMQ  H5   H  HCH3   0   0.237  76.0136  77.4498  26.1228
 KMQ  H6   H  HCH3   0   0.236  75.2946  78.9115  25.4393
 KMQ  H7   H  HCH3   0   0.238  75.1370  78.5506  27.1625
 KMQ  H8   H  HCH1   0   0.247  70.9734  77.9715  26.6472
 KMQ  H9   H  HCH1   0   0.241  68.7125  77.5540  27.3205
 KMQ  H10  H  HOH1   0   0.454  69.2613  75.5128  26.6984
 KMQ  H11  H  HCH1   0   0.197  69.6057  79.9246  26.8092
 KMQ  H12  H  HOH1   0   0.459  70.3729  81.2199  25.2397
 KMQ  H13  H  HCH1   0   0.212  67.7926  77.6035  24.4336
 KMQ  H14  H  HCH2   0   0.221  65.7982  78.6091  25.2296
 KMQ  H15  H  HCH2   0   0.215  66.1196  77.1482  26.1514
 KMQ  H18  H  HCH2   0   0.229  68.0759  77.3775  31.8009
 KMQ  H19  H  HCH2   0   0.223  68.4894  78.4317  33.1414
 KMQ  H20  H  HCH1   0   0.258  65.7410  78.3274  31.8031
 KMQ  H21  H  HCH1   0   0.255  64.7646  77.2613  34.9755
 KMQ  H22  H  HCH1   0   0.245  67.3755  78.8262  35.1559
 KMQ  H23  H  HOH1   0   0.465  65.9410  79.1233  36.8812
 KMQ  H24  H  HCH1   0   0.253  66.5685  80.3379  33.4722
 KMQ  H25  H  HOH1   0   0.451  64.3158  80.2700  34.1991
 KMQ  H26  H  HCR5   0   0.301  68.5605  76.7178  35.1091
 KMQ  H27  H  HNH2   0   0.402  67.1486  72.0501  38.8980
 KMQ  H28  H  HNH2   0   0.410  68.4365  72.9045  38.1275
 KMQ  H29  H  HCR6   0   0.250  63.3331  74.0424  37.6521

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
 KMQ  C1   C7   single    1.493  0.020  1.493
 KMQ  C1   C21  double    1.330  0.020  1.330
 KMQ  C3   C21  single    1.496  0.020  1.496
 KMQ  C3   O2D  single    1.414  0.020  1.414
 KMQ  O2D  C2D  single    1.402  0.020  1.402
 KMQ  O3D  C3D  single    1.400  0.020  1.400
 KMQ  C4D  C3D  single    1.531  0.020  1.531
 KMQ  C4D  C5D  single    1.517  0.020  1.517
 KMQ  C4D  O4D  single    1.418  0.020  1.418
 KMQ  C2D  C3D  single    1.529  0.020  1.529
 KMQ  C2D  C1D  single    1.524  0.020  1.524
 KMQ  C5D  O5D  single    1.411  0.020  1.411
 KMQ  O4D  C1D  single    1.420  0.020  1.420
 KMQ  O1D  C1D  single    1.378  0.020  1.378
 KMQ  O5D  PB   single    1.642  0.020  1.642
 KMQ  O1B  PB   deloc     1.496  0.020  1.496
 KMQ  PB   O2B  deloc     1.495  0.020  1.495
 KMQ  PB   O3A  single    1.650  0.020  1.650
 KMQ  O2A  PA   deloc     1.494  0.020  1.494
 KMQ  O3A  PA   single    1.646  0.020  1.646
 KMQ  PA   O1A  deloc     1.497  0.020  1.497
 KMQ  PA   O5'  single    1.647  0.020  1.647
 KMQ  O5'  C5'  single    1.409  0.020  1.409
 KMQ  C5'  C4'  single    1.524  0.020  1.524
 KMQ  C4'  C3'  single    1.524  0.020  1.524
 KMQ  C4'  O4'  single    1.431  0.020  1.431
 KMQ  O3'  C3'  single    1.405  0.020  1.405
 KMQ  C3'  C2'  single    1.526  0.020  1.526
 KMQ  O4'  C1'  single    1.400  0.020  1.400
 KMQ  C1'  C2'  single    1.535  0.020  1.535
 KMQ  C1'  N9   single    1.441  0.020  1.441
 KMQ  C2'  O2'  single    1.394  0.020  1.394
 KMQ  N9   C8   aromatic  1.371  0.020  1.371
 KMQ  N9   C4   aromatic  1.367  0.020  1.367
 KMQ  N3   C4   aromatic  1.331  0.020  1.331
 KMQ  N3   C2   aromatic  1.322  0.020  1.322
 KMQ  C8   N7   aromatic  1.299  0.020  1.299
 KMQ  C4   C5   aromatic  1.386  0.020  1.386
 KMQ  C2   N1   aromatic  1.330  0.020  1.330
 KMQ  N7   C5   aromatic  1.372  0.020  1.372
 KMQ  C5   C6   aromatic  1.407  0.020  1.407
 KMQ  N1   C6   aromatic  1.338  0.020  1.338
 KMQ  C6   N6   single    1.334  0.020  1.334
 KMQ  C3   H1   single    0.970  0.020  1.090
 KMQ  C3   H2   single    0.970  0.020  1.090
 KMQ  C21  H3   single    0.930  0.020  1.080
 KMQ  C1   H4   single    0.930  0.020  1.080
 KMQ  C7   H5   single    0.970  0.020  1.090
 KMQ  C7   H6   single    0.970  0.020  1.090
 KMQ  C7   H7   single    0.970  0.020  1.090
 KMQ  C2D  H8   single    0.970  0.020  1.090
 KMQ  C3D  H9   single    0.970  0.020  1.090
 KMQ  O3D  H10  single    0.850  0.020  0.980
 KMQ  C1D  H11  single    0.970  0.020  1.090
 KMQ  O1D  H12  single    0.850  0.020  0.980
 KMQ  C4D  H13  single    0.970  0.020  1.090
 KMQ  C5D  H14  single    0.970  0.020  1.090
 KMQ  C5D  H15  single    0.970  0.020  1.090
 KMQ  C5'  H18  single    0.970  0.020  1.090
 KMQ  C5'  H19  single    0.970  0.020  1.090
 KMQ  C4'  H20  single    0.970  0.020  1.090
 KMQ  C1'  H21  single    0.970  0.020  1.090
 KMQ  C2'  H22  single    0.970  0.020  1.090
 KMQ  O2'  H23  single    0.850  0.020  0.980
 KMQ  C3'  H24  single    0.970  0.020  1.090
 KMQ  O3'  H25  single    0.850  0.020  0.980
 KMQ  C8   H26  single    0.930  0.020  1.080
 KMQ  N6   H27  single    0.860  0.020  1.020
 KMQ  N6   H28  single    0.860  0.020  1.020
 KMQ  C2   H29  single    0.930  0.020  1.080

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
 KMQ  H2   C3   H1   107.03  3.000
 KMQ  H2   C3   O2D  111.70  3.000
 KMQ  H1   C3   O2D  105.50  3.000
 KMQ  H2   C3   C21  110.17  3.000
 KMQ  H1   C3   C21  110.19  3.000
 KMQ  O2D  C3   C21  112.04  3.000
 KMQ  H3   C21  C1   119.63  3.000
 KMQ  H3   C21  C3   116.30  3.000
 KMQ  C1   C21  C3   124.06  3.000
 KMQ  H4   C1   C7   116.27  3.000
 KMQ  H4   C1   C21  118.69  3.000
 KMQ  C7   C1   C21  125.04  3.000
 KMQ  H7   C7   H6   108.23  3.000
 KMQ  H7   C7   H5   106.47  3.000
 KMQ  H6   C7   H5   108.13  3.000
 KMQ  H7   C7   C1   110.99  3.000
 KMQ  H6   C7   C1   111.74  3.000
 KMQ  H5   C7   C1   111.08  3.000
 KMQ  C2D  O2D  C3   114.85  3.000
 KMQ  H8   C2D  C1D  111.08  3.000
 KMQ  H8   C2D  C3D  112.64  3.000
 KMQ  C1D  C2D  C3D  100.03  3.000
 KMQ  H8   C2D  O2D  111.87  3.000
 KMQ  C1D  C2D  O2D  109.95  3.000
 KMQ  C3D  C2D  O2D  110.69  3.000
 KMQ  H9   C3D  C4D  109.92  3.000
 KMQ  H9   C3D  O3D  111.12  3.000
 KMQ  C4D  C3D  O3D  109.84  3.000
 KMQ  H9   C3D  C2D  107.58  3.000
 KMQ  C4D  C3D  C2D  101.77  3.000
 KMQ  O3D  C3D  C2D  116.16  3.000
 KMQ  H10  O3D  C3D  108.55  3.000
 KMQ  H11  C1D  O4D  108.65  3.000
 KMQ  H11  C1D  O1D  111.02  3.000
 KMQ  O4D  C1D  O1D  110.72  3.000
 KMQ  H11  C1D  C2D  109.31  3.000
 KMQ  O1D  C1D  C2D  111.97  3.000
 KMQ  O4D  C1D  C2D  104.95  3.000
 KMQ  H12  O1D  C1D  108.99  3.000
 KMQ  C4D  O4D  C1D  110.63  3.000
 KMQ  H13  C4D  C5D  106.67  3.000
 KMQ  H13  C4D  O4D  109.70  3.000
 KMQ  C5D  C4D  O4D  110.83  3.000
 KMQ  H13  C4D  C3D  108.35  3.000
 KMQ  O4D  C4D  C3D  105.70  3.000
 KMQ  C5D  C4D  C3D  115.52  3.000
 KMQ  H15  C5D  H14  106.78  3.000
 KMQ  H15  C5D  O5D  112.36  3.000
 KMQ  H14  C5D  O5D  107.95  3.000
 KMQ  H15  C5D  C4D  108.38  3.000
 KMQ  H14  C5D  C4D  108.84  3.000
 KMQ  O5D  C5D  C4D  112.33  3.000
 KMQ  PB   O5D  C5D  123.99  3.000
 KMQ  O3A  PB   O1B  105.26  3.000
 KMQ  O3A  PB   O2B  109.90  3.000
 KMQ  O1B  PB   O2B  121.89  3.000
 KMQ  O3A  PB   O5D  101.34  3.000
 KMQ  O2B  PB   O5D  106.45  3.000
 KMQ  O1B  PB   O5D  110.13  3.000
 KMQ  PA   O3A  PB   130.26  3.000
 KMQ  O5'  PA   O2A  105.26  3.000
 KMQ  O5'  PA   O1A  109.55  3.000
 KMQ  O2A  PA   O1A  121.74  3.000
 KMQ  O5'  PA   O3A  101.32  3.000
 KMQ  O1A  PA   O3A  105.19  3.000
 KMQ  O2A  PA   O3A  111.95  3.000
 KMQ  C5'  O5'  PA   120.18  3.000
 KMQ  H19  C5'  H18  106.49  3.000
 KMQ  H19  C5'  C4'  110.85  3.000
 KMQ  H18  C5'  C4'  108.64  3.000
 KMQ  H19  C5'  O5'  109.15  3.000
 KMQ  H18  C5'  O5'  112.79  3.000
 KMQ  C4'  C5'  O5'  108.91  3.000
 KMQ  H20  C4'  C3'  110.35  3.000
 KMQ  H20  C4'  O4'  108.91  3.000
 KMQ  C3'  C4'  O4'  105.73  3.000
 KMQ  H20  C4'  C5'  108.60  3.000
 KMQ  O4'  C4'  C5'  109.11  3.000
 KMQ  C3'  C4'  C5'  114.01  3.000
 KMQ  C1'  O4'  C4'  110.76  3.000
 KMQ  H21  C1'  N9   106.06  3.000
 KMQ  H21  C1'  C2'  109.85  3.000
 KMQ  N9   C1'  C2'  114.47  3.000
 KMQ  H21  C1'  O4'  111.57  3.000
 KMQ  N9   C1'  O4'  109.21  3.000
 KMQ  C2'  C1'  O4'  105.78  3.000
 KMQ  H22  C2'  C3'  108.48  3.000
 KMQ  H22  C2'  O2'  111.43  3.000
 KMQ  C3'  C2'  O2'  111.61  3.000
 KMQ  H22  C2'  C1'  109.60  3.000
 KMQ  O2'  C2'  C1'  114.34  3.000
 KMQ  C3'  C2'  C1'  100.79  3.000
 KMQ  H23  O2'  C2'  109.20  3.000
 KMQ  H24  C3'  O3'  111.71  3.000
 KMQ  H24  C3'  C2'  111.89  3.000
 KMQ  O3'  C3'  C2'  111.41  3.000
 KMQ  H24  C3'  C4'  111.88  3.000
 KMQ  C2'  C3'  C4'  101.25  3.000
 KMQ  O3'  C3'  C4'  108.20  3.000
 KMQ  H25  O3'  C3'  108.56  3.000
 KMQ  C4   N9   C8   106.08  3.000
 KMQ  C4   N9   C1'  126.43  3.000
 KMQ  C8   N9   C1'  127.28  3.000
 KMQ  H26  C8   N7   124.77  3.000
 KMQ  H26  C8   N9   121.75  3.000
 KMQ  N7   C8   N9   113.47  3.000
 KMQ  C5   N7   C8   104.39  3.000
 KMQ  C6   C5   C4   116.34  3.000
 KMQ  C6   C5   N7   132.83  3.000
 KMQ  C4   C5   N7   110.82  3.000
 KMQ  N3   C4   C5   126.46  3.000
 KMQ  C5   C4   N9   105.22  3.000
 KMQ  N3   C4   N9   128.32  3.000
 KMQ  N1   C6   N6   119.33  3.000
 KMQ  N6   C6   C5   122.77  3.000
 KMQ  N1   C6   C5   117.90  3.000
 KMQ  H28  N6   H27  118.42  3.000
 KMQ  H28  N6   C6   121.23  3.000
 KMQ  H27  N6   C6   120.35  3.000
 KMQ  C2   N1   C6   119.11  3.000
 KMQ  H29  C2   N3   116.09  3.000
 KMQ  H29  C2   N1   115.42  3.000
 KMQ  N3   C2   N1   128.49  3.000
 KMQ  C2   N3   C4   111.69  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
 KMQ  CONST_01  C5   N7   C8   N9      0.00   0.0  0
 KMQ  CONST_02  C2   N3   C4   N9    180.00   0.0  0
 KMQ  CONST_03  N7   C5   C4   N9      0.00   0.0  0
 KMQ  CONST_04  C6   C5   C4   N9    180.00   0.0  0
 KMQ  CONST_05  N3   C4   N9   C8    180.00   0.0  0
 KMQ  CONST_06  C5   C4   N9   C8      0.00   0.0  0
 KMQ  CONST_07  C4   C5   N7   C8      0.00   0.0  0
 KMQ  CONST_08  C6   C5   N7   C8    180.00   0.0  0
 KMQ  CONST_09  C4   N9   C8   N7      0.00   0.0  0
 KMQ  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 KMQ  CONST_11  N1   C6   C5   N7    180.00   0.0  0
 KMQ  CONST_12  C2   N3   C4   C5      0.00   0.0  0
 KMQ  CONST_13  C2   N1   C6   C5      0.00   0.0  0
 KMQ  CONST_14  N1   C2   N3   C4      0.00   0.0  0
 KMQ  CONST_15  N1   C6   C5   C4      0.00   0.0  0
 KMQ  CONST_16  N3   C4   C5   C6      0.00   0.0  0
 KMQ  CONST_17  N3   C2   N1   C6      0.00   0.0  0
 KMQ  CONST_18  N7   C8   N9   C1'   180.00   0.0  0
 KMQ  CONST_19  N3   C4   N9   C1'     0.00   0.0  0
 KMQ  CONST_20  C5   C4   N9   C1'   180.00   0.0  0
 KMQ  CONST_21  N6   C6   C5   N7      0.00   0.0  0
 KMQ  CONST_22  N6   C6   C5   C4    180.00   0.0  0
 KMQ  CONST_23  C2   N1   C6   N6    180.00   0.0  0
 KMQ  CONST_24  H26  C8   N9   C1'     0.00   0.0  0
 KMQ  CONST_25  H29  C2   N3   C4    180.00   0.0  0
 KMQ  CONST_26  H27  N6   C6   C5    180.00   0.0  0
 KMQ  CONST_27  H28  N6   C6   C5      0.00   0.0  0
 KMQ  Var_01    C4'  C5'  O5'  PA   -119.51  30.0  3
 KMQ  Var_02    H1   C3   O2D  C2D   163.85  30.0  1
 KMQ  Var_03    C7   C1   C21  C3    179.22   0.0  2
 KMQ  Var_04    O2D  C3   C21  C1    123.60  30.0  1
 KMQ  Var_05    O1B  PB   O5D  C5D   -14.08  30.0  3
 KMQ  Var_06    O2A  PA   O3A  PB    -25.00  30.0  3
 KMQ  Var_07    H5   C7   C1   C21  -119.88  30.0  3
 KMQ  Var_08    H14  C5D  O5D  PB    122.23  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
 KMQ  chir_01  C2D  O2D  C3D  C1D  positiv
 KMQ  chir_02  C3D  O3D  C2D  C4D  negativ
 KMQ  chir_03  C1D  O1D  O4D  C2D  negativ
 KMQ  chir_04  C4D  O4D  C3D  C5D  negativ
 KMQ  chir_07  C4'  C5'  C3'  O4'  positiv
 KMQ  chir_08  C1'  O4'  N9   C2'  negativ
 KMQ  chir_09  C2'  O2'  C1'  C3'  negativ
 KMQ  chir_10  C3'  O3'  C4'  C2'  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
 KMQ  plan-1  C6   0.020
 KMQ  plan-1  N6   0.020
 KMQ  plan-1  H27  0.020
 KMQ  plan-1  H28  0.020
 KMQ  plan-2  C1'  0.020
 KMQ  plan-2  N9   0.020
 KMQ  plan-2  C8   0.020
 KMQ  plan-2  N7   0.020
 KMQ  plan-2  C5   0.020
 KMQ  plan-2  C4   0.020
 KMQ  plan-2  C6   0.020
 KMQ  plan-2  N6   0.020
 KMQ  plan-2  N1   0.020
 KMQ  plan-2  C2   0.020
 KMQ  plan-2  N3   0.020
 KMQ  plan-2  H26  0.020
 KMQ  plan-2  H29  0.020
 KMQ  plan-3  C3   0.020
 KMQ  plan-3  C21  0.020
 KMQ  plan-3  C1   0.020
 KMQ  plan-3  C7   0.020
 KMQ  plan-3  H3   0.020
 KMQ  plan-3  H4   0.020

