# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 21:14:21 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=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
 U21  U21  '(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl (3R)-3-hydroxydecanoate (non-preferred name)'  ligand  94  51  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U21
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
 U21  C4    C  CH1    0   0.010   -1.4729   1.3155  -3.1909
 U21  C5    C  CH1    0  -0.009   -0.0739   1.8363  -3.5565
 U21  C6    C  CH2    0  -0.166    0.0217   2.1051  -5.0437
 U21  N2    N  NH1    0  -0.664   -1.3740   2.5129   0.3827
 U21  C3    C  CH1    0  -0.005   -1.6389   1.2569  -1.6816
 U21  CBX   C  CH3    0  -0.663  -12.9009  -5.3713   2.7225
 U21  CBW   C  CH2    0  -0.418  -11.4424  -5.4513   2.2929
 U21  CBV   C  CH2    0  -0.407  -10.8789  -4.1026   1.8612
 U21  CBU   C  CH2    0  -0.412   -9.4229  -4.1699   1.4184
 U21  CBS   C  CH2    0  -0.413   -8.8566  -2.8162   1.0073
 U21  CBL   C  CH2    0  -0.449   -6.8323  -1.5237   0.1892
 U21  CBJ   C  CH1    0   0.039   -5.3752  -1.5717  -0.2572
 U21  OBY   O  OH1    0  -0.665   -5.1925  -2.3699  -1.4090
 U21  CBI   C  CH2    0  -0.618   -4.8279  -0.1670  -0.4755
 U21  CAM   C  C      0   0.612   -3.3518  -0.1472  -0.7742
 U21  OAY   O  O      0  -0.442   -2.5762  -1.0098  -0.4549
 U21  O3    O  O2     0  -0.472   -3.0106   0.9780  -1.3976
 U21  C2    C  CH1    0  -0.133   -1.2876   2.5944  -1.0478
 U21  CAP   C  C      0   0.504   -1.6302   3.5896   1.1449
 U21  CAQ   C  CH3    0  -0.788   -1.4344   3.3628   2.6238
 U21  OAR   O  O      0  -0.522   -1.9875   4.6721   0.6906
 U21  O4    O  OH1    0  -0.665   -1.6804   0.0202  -3.7009
 U21  O6    O  OH1    0  -0.660    1.3382   2.4732  -5.3682
 U21  O5    O  O2     0  -0.495    0.1951   3.0578  -2.8896
 U21  C1    C  CH1    0   0.282    0.1177   3.0126  -1.5013
 U21  O1    O  O2     0  -0.630    1.0493   2.1030  -0.9885
 U21  PAO   P  P      0   1.402    2.1918   2.5288   0.1166
 U21  OAT   O  OP    -1  -0.767    1.6790   3.6221   0.9935
 U21  OAS   O  O      0  -0.764    3.5053   2.7065  -0.6026
 U21  OAN   O  O2     0  -0.724    2.2818   1.1030   0.8943
 U21  PAU   P  P      0   1.393    1.3450   0.5527   2.1346
 U21  OAW   O  OP    -1  -0.761   -0.0779   0.4369   1.6648
 U21  OAV   O  O      0  -0.786    1.7086   1.2689   3.3925
 U21  O5'   O  O2     0  -0.609    1.8894  -0.9863   2.1782
 U21  C5'   C  CH2    0  -0.150    3.1015  -1.3073   2.8323
 U21  C4'   C  CR15   0  -0.043    3.5614  -2.6569   2.3133
 U21  O4'   O  O      0  -0.482    3.6893  -2.6397   0.8934
 U21  C3'   C  CR15   0  -0.022    4.9302  -3.0705   2.8346
 U21  O3'   O  OH1    0  -0.672    5.0055  -4.4730   2.8344
 U21  C2'   C  CR15   0  -0.072    5.8688  -2.4702   1.7760
 U21  O2'   O  OH1    0  -0.662    7.0789  -3.1653   1.6342
 U21  C1'   C  CR15   0   0.209    5.0332  -2.6452   0.5026
 U21  NAX   N  NT     0  -0.566    5.1965  -1.6871  -0.5833
 U21  CBP   C  C1     0   0.086    5.1195  -2.1711  -1.8628
 U21  CBO   C  C1     0  -0.513    4.8620  -1.4053  -2.9327
 U21  CBN   C  C      0   0.547    4.5469  -0.0060  -2.7439
 U21  OBQ   O  O      0  -0.466    4.2007   0.7573  -3.6288
 U21  NBM   N  NH1    0  -0.766    4.6672   0.4238  -1.4390
 U21  CBK   C  C      0   0.736    5.0306  -0.3216  -0.3541
 U21  OBT   O  O      0  -0.470    5.2050   0.1826   0.7336
 U21  H4    H  HCH1   0   0.229   -2.2163   2.0216  -3.5886
 U21  H5    H  HCH1   0   0.233    0.6731   1.0774  -3.2878
 U21  H61   H  HCH2   0   0.200   -0.2833   1.1956  -5.5751
 U21  H62   H  HCH2   0   0.194   -0.7027   2.8884  -5.3109
 U21  HN2   H  HNH1   0   0.447   -0.9224   1.7065   0.8393
 U21  H3    H  HCH1   0   0.264   -1.0047   0.4686  -1.2678
 U21  HBX1  H  HCH3   0   0.226  -13.2861  -6.3452   3.0264
 U21  HBX2  H  HCH3   0   0.215  -13.0277  -4.6879   3.5645
 U21  HBX3  H  HCH3   0   0.215  -13.5304  -5.0070   1.9080
 U21  HBW1  H  HCH2   0   0.210  -10.8366  -5.8486   3.1132
 U21  HBW2  H  HCH2   0   0.210  -11.3416  -6.1647   1.4693
 U21  HBV1  H  HCH2   0   0.206  -11.4893  -3.7000   1.0449
 U21  HBV2  H  HCH2   0   0.206  -10.9749  -3.3911   2.6889
 U21  HBU1  H  HCH2   0   0.207   -8.8137  -4.5843   2.2296
 U21  HBU2  H  HCH2   0   0.207   -9.3299  -4.8710   0.5817
 U21  HBS1  H  HCH2   0   0.208   -9.4701  -2.3951   0.2029
 U21  HBS2  H  HCH2   0   0.207   -8.9415  -2.1195   1.8485
 U21  HBR1  H  HCH2   0   0.210   -6.7954  -3.3312   1.3481
 U21  HBR2  H  HCH2   0   0.214   -7.3274  -3.5636  -0.3044
 U21  HBJ   H  HCH1   0   0.228   -4.7893  -2.0568   0.5293
 U21  HOBY  H  HOH1   0   0.441   -5.7622  -2.0265  -2.1061
 U21  HBI1  H  HCH2   0   0.266   -5.3811   0.3437  -1.2691
 U21  HBI2  H  HCH2   0   0.284   -4.9786   0.4348   0.4276
 U21  H2    H  HCH1   0   0.260   -1.9866   3.3553  -1.4055
 U21  HAQ1  H  HCH3   0   0.244   -1.8476   2.4084   2.9471
 U21  HAQ2  H  HCH3   0   0.271   -0.3647   3.3345   2.8362
 U21  HAQ3  H  HCH3   0   0.241   -1.8907   4.1665   3.1968
 U21  HO4   H  HOH1   0   0.460   -2.1452   0.0814  -4.5393
 U21  HO6   H  HOH1   0   0.454    1.3901   2.5692  -6.3232
 U21  H1    H  HCH1   0   0.245    0.3176   4.0303  -1.1550
 U21  H5'1  H  HCH2   0   0.227    3.8684  -0.5483   2.6639
 U21  H5'2  H  HCH2   0   0.218    2.9485  -1.3880   3.9139
 U21  H4'   H  HCR5   0   0.255    2.8099  -3.4097   2.5737
 U21  H3'   H  HCR5   0   0.243    5.1338  -2.6554   3.8310
 U21  HO3'  H  HOH1   0   0.447    5.9379  -4.7141   2.7722
 U21  H2'   H  HCR5   0   0.280    6.0350  -1.4198   2.0046
 U21  HO2'  H  HOH1   0   0.469    7.7248  -2.7814   2.2352
 U21  H1'   H  HCR5   0   0.251    5.2950  -3.6140   0.0627
 U21  HBP   H  H      0   0.318    5.2936  -3.2337  -1.9640
 U21  HBO   H  H      0   0.283    4.8361  -1.8350  -3.9225
 U21  HNBM  H  HNH1   0   0.449    4.3080   1.3793  -1.1944
 U21  HBL1  H  HCH2   0   0.218   -7.4419  -1.0605  -0.5968
 U21  CBR   C  CH2    0  -0.412   -7.4045  -2.8881   0.5521
 U21  HBL2  H  HCH2   0   0.224   -6.9066  -0.8600   1.0562

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
 U21  OBT  CBK   double  1.211  0.020  1.211
 U21  NBM  CBK   single  1.366  0.020  1.366
 U21  NBM  CBN   single  1.379  0.020  1.379
 U21  OBQ  CBN   double  1.219  0.020  1.219
 U21  CBK  NAX   single  1.394  0.020  1.394
 U21  CBN  CBO   single  1.447  0.020  1.447
 U21  O2'  C2'   single  1.403  0.020  1.403
 U21  NAX  C1'   single  1.457  0.020  1.457
 U21  NAX  CBP   single  1.370  0.020  1.370
 U21  CBO  CBP   double  1.341  0.020  1.341
 U21  C1'  C2'   single  1.533  0.020  1.533
 U21  C1'  O4'   single  1.400  0.020  1.400
 U21  C2'  C3'   single  1.537  0.020  1.537
 U21  O3'  C3'   single  1.405  0.020  1.405
 U21  C3'  C4'   single  1.522  0.020  1.522
 U21  O4'  C4'   single  1.426  0.020  1.426
 U21  C4'  C5'   single  1.517  0.020  1.517
 U21  O5'  C5'   single  1.414  0.020  1.414
 U21  O5'  PAU   single  1.633  0.020  1.633
 U21  OAV  PAU   deloc   1.492  0.020  1.492
 U21  PAU  OAN   single  1.649  0.020  1.649
 U21  PAU  OAW   deloc   1.503  0.020  1.503
 U21  OAN  PAO   single  1.627  0.020  1.627
 U21  OAS  PAO   deloc   1.508  0.020  1.508
 U21  PAO  OAT   deloc   1.492  0.020  1.492
 U21  PAO  O1    single  1.646  0.020  1.646
 U21  CAQ  CAP   single  1.509  0.020  1.509
 U21  O1   C1    single  1.399  0.020  1.399
 U21  CAP  OAR   double  1.227  0.020  1.227
 U21  CAP  N2    single  1.344  0.020  1.344
 U21  N2   C2    single  1.435  0.020  1.435
 U21  C1   O5    single  1.391  0.020  1.391
 U21  C1   C2    single  1.535  0.020  1.535
 U21  O5   C5    single  1.417  0.020  1.417
 U21  C2   C3    single  1.521  0.020  1.521
 U21  CBV  CBW   single  1.524  0.020  1.524
 U21  CBV  CBU   single  1.523  0.020  1.523
 U21  CBX  CBW   single  1.522  0.020  1.522
 U21  C5   C6    single  1.514  0.020  1.514
 U21  C5   C4    single  1.537  0.020  1.537
 U21  C3   C4    single  1.520  0.020  1.520
 U21  C3   O3    single  1.428  0.020  1.428
 U21  CBU  CBS   single  1.524  0.020  1.524
 U21  C6   O6    single  1.405  0.020  1.405
 U21  C4   O4    single  1.408  0.020  1.408
 U21  O3   CAM   single  1.331  0.020  1.331
 U21  OAY  CAM   double  1.203  0.020  1.203
 U21  CBS  CBR   single  1.524  0.020  1.524
 U21  CAM  CBI   single  1.506  0.020  1.506
 U21  CBL  CBR   single  1.523  0.020  1.523
 U21  CBL  CBJ   single  1.525  0.020  1.525
 U21  CBI  CBJ   single  1.523  0.020  1.523
 U21  CBJ  OBY   single  1.413  0.020  1.413
 U21  C4   H4    single  0.970  0.020  1.090
 U21  C5   H5    single  0.970  0.020  1.090
 U21  C6   H61   single  0.970  0.020  1.090
 U21  C6   H62   single  0.970  0.020  1.090
 U21  N2   HN2   single  0.890  0.020  1.040
 U21  C3   H3    single  0.970  0.020  1.090
 U21  CBX  HBX1  single  0.970  0.020  1.090
 U21  CBX  HBX2  single  0.970  0.020  1.090
 U21  CBX  HBX3  single  0.970  0.020  1.090
 U21  CBW  HBW1  single  0.970  0.020  1.090
 U21  CBW  HBW2  single  0.970  0.020  1.090
 U21  CBV  HBV1  single  0.970  0.020  1.090
 U21  CBV  HBV2  single  0.970  0.020  1.090
 U21  CBU  HBU1  single  0.970  0.020  1.090
 U21  CBU  HBU2  single  0.970  0.020  1.090
 U21  CBS  HBS1  single  0.970  0.020  1.090
 U21  CBS  HBS2  single  0.970  0.020  1.090
 U21  CBR  HBR1  single  0.970  0.020  1.090
 U21  CBR  HBR2  single  0.970  0.020  1.090
 U21  CBL  HBL1  single  0.970  0.020  1.090
 U21  CBL  HBL2  single  0.970  0.020  1.090
 U21  CBJ  HBJ   single  0.970  0.020  1.090
 U21  OBY  HOBY  single  0.850  0.020  0.980
 U21  CBI  HBI1  single  0.970  0.020  1.090
 U21  CBI  HBI2  single  0.970  0.020  1.090
 U21  C2   H2    single  0.970  0.020  1.090
 U21  CAQ  HAQ1  single  0.970  0.020  1.090
 U21  CAQ  HAQ2  single  0.970  0.020  1.090
 U21  CAQ  HAQ3  single  0.970  0.020  1.090
 U21  O4   HO4   single  0.850  0.020  0.980
 U21  O6   HO6   single  0.850  0.020  0.980
 U21  C1   H1    single  0.970  0.020  1.090
 U21  C5'  H5'1  single  0.970  0.020  1.090
 U21  C5'  H5'2  single  0.970  0.020  1.090
 U21  C4'  H4'   single  0.970  0.020  1.090
 U21  C3'  H3'   single  0.970  0.020  1.090
 U21  O3'  HO3'  single  0.850  0.020  0.980
 U21  C2'  H2'   single  0.970  0.020  1.090
 U21  O2'  HO2'  single  0.850  0.020  0.980
 U21  C1'  H1'   single  0.970  0.020  1.090
 U21  CBP  HBP   single  0.930  0.020  1.080
 U21  CBO  HBO   single  0.930  0.020  1.080
 U21  NBM  HNBM  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
 U21  H4    C4   O4    111.11  3.000
 U21  H4    C4   C3    108.07  3.000
 U21  O4    C4   C3    107.95  3.000
 U21  H4    C4   C5    108.17  3.000
 U21  O4    C4   C5    111.09  3.000
 U21  C3    C4   C5    110.42  3.000
 U21  H5    C5   O5    110.57  3.000
 U21  H5    C5   C6    108.67  3.000
 U21  O5    C5   C6    107.29  3.000
 U21  H5    C5   C4    109.07  3.000
 U21  C6    C5   C4    110.56  3.000
 U21  O5    C5   C4    110.66  3.000
 U21  H62   C6   H61   106.85  3.000
 U21  H62   C6   O6    111.99  3.000
 U21  H61   C6   O6    111.47  3.000
 U21  H62   C6   C5    108.87  3.000
 U21  H61   C6   C5    108.13  3.000
 U21  O6    C6   C5    109.42  3.000
 U21  HN2   N2   CAP   117.32  3.000
 U21  HN2   N2   C2    117.35  3.000
 U21  CAP   N2   C2    122.09  3.000
 U21  H3    C3   C2    110.02  3.000
 U21  H3    C3   O3    109.95  3.000
 U21  C2    C3   O3    108.09  3.000
 U21  H3    C3   C4    109.90  3.000
 U21  O3    C3   C4    108.06  3.000
 U21  C2    C3   C4    110.77  3.000
 U21  HBX3  CBX  HBX2  107.43  3.000
 U21  HBX3  CBX  HBX1  107.59  3.000
 U21  HBX2  CBX  HBX1  107.64  3.000
 U21  HBX3  CBX  CBW   111.05  3.000
 U21  HBX2  CBX  CBW   111.21  3.000
 U21  HBX1  CBX  CBW   111.72  3.000
 U21  HBW2  CBW  HBW1  106.05  3.000
 U21  HBW2  CBW  CBV   109.25  3.000
 U21  HBW1  CBW  CBV   109.20  3.000
 U21  HBW2  CBW  CBX   109.56  3.000
 U21  HBW1  CBW  CBX   109.74  3.000
 U21  CBV   CBW  CBX   112.81  3.000
 U21  HBV2  CBV  HBV1  105.98  3.000
 U21  HBV2  CBV  CBU   109.39  3.000
 U21  HBV1  CBV  CBU   109.39  3.000
 U21  HBV2  CBV  CBW   109.17  3.000
 U21  HBV1  CBV  CBW   109.27  3.000
 U21  CBU   CBV  CBW   113.37  3.000
 U21  HBU2  CBU  HBU1  106.03  3.000
 U21  HBU2  CBU  CBS   109.33  3.000
 U21  HBU1  CBU  CBS   109.21  3.000
 U21  HBU2  CBU  CBV   109.35  3.000
 U21  HBU1  CBU  CBV   109.44  3.000
 U21  CBS   CBU  CBV   113.22  3.000
 U21  HBS2  CBS  HBS1  106.02  3.000
 U21  HBS2  CBS  CBR   109.47  3.000
 U21  HBS1  CBS  CBR   109.42  3.000
 U21  HBS2  CBS  CBU   109.21  3.000
 U21  HBS1  CBS  CBU   109.35  3.000
 U21  CBR   CBS  CBU   113.13  3.000
 U21  HBL2  CBL  HBL1  105.89  3.000
 U21  HBL2  CBL  CBJ   108.42  3.000
 U21  HBL1  CBL  CBJ   109.54  3.000
 U21  HBL2  CBL  CBR   109.21  3.000
 U21  HBL1  CBL  CBR   109.87  3.000
 U21  CBJ   CBL  CBR   113.61  3.000
 U21  HBJ   CBJ  CBI   108.63  3.000
 U21  HBJ   CBJ  OBY   105.44  3.000
 U21  CBI   CBJ  OBY   110.95  3.000
 U21  HBJ   CBJ  CBL   108.37  3.000
 U21  OBY   CBJ  CBL   112.33  3.000
 U21  CBI   CBJ  CBL   110.87  3.000
 U21  HOBY  OBY  CBJ   108.17  3.000
 U21  HBI2  CBI  HBI1  105.78  3.000
 U21  HBI2  CBI  CAM   106.92  3.000
 U21  HBI1  CBI  CAM   110.22  3.000
 U21  HBI2  CBI  CBJ   109.81  3.000
 U21  HBI1  CBI  CBJ   110.66  3.000
 U21  CAM   CBI  CBJ   113.12  3.000
 U21  O3    CAM  OAY   124.42  3.000
 U21  OAY   CAM  CBI   124.73  3.000
 U21  O3    CAM  CBI   110.81  3.000
 U21  CAM   O3   C3    120.29  3.000
 U21  H2    C2   C1    107.40  3.000
 U21  H2    C2   C3    109.14  3.000
 U21  C1    C2   C3    109.15  3.000
 U21  H2    C2   N2    109.09  3.000
 U21  C3    C2   N2    110.57  3.000
 U21  C1    C2   N2    111.41  3.000
 U21  OAR   CAP  CAQ   122.22  3.000
 U21  OAR   CAP  N2    123.52  3.000
 U21  CAQ   CAP  N2    114.25  3.000
 U21  HAQ3  CAQ  HAQ2  109.15  3.000
 U21  HAQ3  CAQ  HAQ1  109.40  3.000
 U21  HAQ2  CAQ  HAQ1  106.95  3.000
 U21  HAQ3  CAQ  CAP   110.54  3.000
 U21  HAQ2  CAQ  CAP   108.78  3.000
 U21  HAQ1  CAQ  CAP   111.92  3.000
 U21  HO4   O4   C4    109.20  3.000
 U21  HO6   O6   C6    107.83  3.000
 U21  C1    O5   C5    115.53  3.000
 U21  H1    C1   O1    111.55  3.000
 U21  H1    C1   O5    106.00  3.000
 U21  O1    C1   O5    110.47  3.000
 U21  H1    C1   C2    109.11  3.000
 U21  O5    C1   C2    110.77  3.000
 U21  O1    C1   C2    108.92  3.000
 U21  PAO   O1   C1    122.69  3.000
 U21  OAN   PAO  OAS   106.45  3.000
 U21  OAS   PAO  OAT   119.55  3.000
 U21  OAN   PAO  OAT   112.35  3.000
 U21  OAT   PAO  O1    110.22  3.000
 U21  OAS   PAO  O1    108.36  3.000
 U21  OAN   PAO  O1     97.63  3.000
 U21  PAU   OAN  PAO   128.37  3.000
 U21  O5'   PAU  OAV   110.40  3.000
 U21  OAV   PAU  OAW   122.08  3.000
 U21  O5'   PAU  OAW   104.56  3.000
 U21  OAW   PAU  OAN   109.18  3.000
 U21  OAV   PAU  OAN   109.60  3.000
 U21  O5'   PAU  OAN    98.35  3.000
 U21  C5'   O5'  PAU   120.80  3.000
 U21  H5'2  C5'  H5'1  107.55  3.000
 U21  H5'2  C5'  C4'   108.34  3.000
 U21  H5'1  C5'  C4'   110.65  3.000
 U21  H5'2  C5'  O5'   110.72  3.000
 U21  H5'1  C5'  O5'   111.88  3.000
 U21  C4'   C5'  O5'   107.67  3.000
 U21  H4'   C4'  C3'   110.42  3.000
 U21  H4'   C4'  O4'   107.86  3.000
 U21  C3'   C4'  O4'   105.29  3.000
 U21  H4'   C4'  C5'   108.79  3.000
 U21  O4'   C4'  C5'   110.93  3.000
 U21  C3'   C4'  C5'   113.40  3.000
 U21  C1'   O4'  C4'   111.36  3.000
 U21  H3'   C3'  C2'   111.35  3.000
 U21  H3'   C3'  O3'   111.57  3.000
 U21  C2'   C3'  O3'   110.93  3.000
 U21  H3'   C3'  C4'   112.01  3.000
 U21  O3'   C3'  C4'   108.64  3.000
 U21  C2'   C3'  C4'   101.95  3.000
 U21  HO3'  O3'  C3'   107.54  3.000
 U21  H2'   C2'  C1'   111.60  3.000
 U21  H2'   C2'  O2'   111.58  3.000
 U21  C1'   C2'  O2'   109.25  3.000
 U21  H2'   C2'  C3'   109.01  3.000
 U21  C1'   C2'  C3'   101.23  3.000
 U21  O2'   C2'  C3'   113.76  3.000
 U21  HO2'  O2'  C2'   108.56  3.000
 U21  H1'   C1'  NAX   104.79  3.000
 U21  H1'   C1'  C2'   107.71  3.000
 U21  NAX   C1'  C2'   118.87  3.000
 U21  H1'   C1'  O4'   110.18  3.000
 U21  C2'   C1'  O4'   106.91  3.000
 U21  NAX   C1'  O4'   108.24  3.000
 U21  CBK   NAX  CBP   119.52  3.000
 U21  CBP   NAX  C1'   117.21  3.000
 U21  CBK   NAX  C1'   120.53  3.000
 U21  HBP   CBP  CBO   121.16  3.000
 U21  HBP   CBP  NAX   115.18  3.000
 U21  CBO   CBP  NAX   123.66  3.000
 U21  HBO   CBO  CBN   119.97  3.000
 U21  HBO   CBO  CBP   120.60  3.000
 U21  CBN   CBO  CBP   119.35  3.000
 U21  NBM   CBN  OBQ   121.10  3.000
 U21  OBQ   CBN  CBO   124.95  3.000
 U21  NBM   CBN  CBO   113.95  3.000
 U21  HNBM  NBM  CBK   113.75  3.000
 U21  HNBM  NBM  CBN   118.32  3.000
 U21  CBK   NBM  CBN   127.22  3.000
 U21  OBT   CBK  NBM   121.63  3.000
 U21  NBM   CBK  NAX   115.82  3.000
 U21  OBT   CBK  NAX   122.55  3.000
 U21  HBR2  CBR  HBR1  106.26  3.000
 U21  HBR2  CBR  CBL   109.89  3.000
 U21  HBR1  CBR  CBL   109.05  3.000
 U21  HBR2  CBR  CBS   109.29  3.000
 U21  HBR1  CBR  CBS   109.38  3.000
 U21  CBL   CBR  CBS   112.76  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
 U21  CONST_02  CBN   NBM  CBK  NAX     0.00   0.0  0
 U21  CONST_03  NBM   CBK  NAX  CBP     0.00   0.0  0
 U21  CONST_04  CBK   NBM  CBN  CBO     0.00   0.0  0
 U21  CONST_06  OBT   CBK  NAX  CBP   180.00   0.0  0
 U21  CONST_07  OBT   CBK  NBM  CBN   180.00   0.0  0
 U21  CONST_08  CBK   NBM  CBN  OBQ   180.00   0.0  0
 U21  CONST_10  CAQ   CAP  N2   C2    180.00   0.0  0
 U21  CONST_11  OAR   CAP  N2   C2      0.00   0.0  0
 U21  CONST_12  HN2   N2   CAP  CAQ     0.00   0.0  0
 U21  Var_01    OAY   CAM  O3   C3     -2.76  30.0  3
 U21  Var_02    OAN   PAO  O1   C1    148.36  30.0  2
 U21  Var_03    C4'   C5'  O5'  PAU  -161.19  30.0  3
 U21  Var_04    CBU   CBV  CBW  CBX  -179.56  30.0  1
 U21  Var_05    CBS   CBU  CBV  CBW  -179.14  30.0  3
 U21  Var_06    CBR   CBS  CBU  CBV  -179.44  30.0  3
 U21  Var_07    CBL   CBR  CBS  CBU  -178.01  30.0  3
 U21  Var_08    CBJ   CBL  CBR  CBS   179.48  30.0  1
 U21  Var_09    O3    CAM  CBI  CBJ   158.42  30.0  2
 U21  Var_10    O5'   PAU  OAN  PAO   171.48  30.0  1
 U21  Var_11    HAQ1  CAQ  CAP  N2    -43.37  30.0  3
 U21  Var_12    HBX1  CBX  CBW  CBV   179.94  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
 U21  chir_01  C4   C5   C3   O4   positiv
 U21  chir_02  C5   O5   C4   C6   negativ
 U21  chir_03  C3   O3   C2   C4   positiv
 U21  chir_04  CBJ  OBY  CBL  CBI  positiv
 U21  chir_05  C2   N2   C1   C3   negativ
 U21  chir_06  C1   O1   O5   C2   negativ
 U21  chir_09  C4'  C3'  O4'  C5'  positiv
 U21  chir_10  C3'  O3'  C2'  C4'  negativ
 U21  chir_11  C2'  O2'  C1'  C3'  negativ
 U21  chir_12  C1'  O4'  NAX  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
 U21  plan-1  CBI   0.020
 U21  plan-1  CAM   0.020
 U21  plan-1  OAY   0.020
 U21  plan-1  O3    0.020
 U21  plan-2  N2    0.020
 U21  plan-2  C2    0.020
 U21  plan-2  CAP   0.020
 U21  plan-2  CAQ   0.020
 U21  plan-2  OAR   0.020
 U21  plan-2  HN2   0.020
 U21  plan-3  C1'   0.020
 U21  plan-3  NAX   0.020
 U21  plan-3  CBP   0.020
 U21  plan-3  CBO   0.020
 U21  plan-3  CBN   0.020
 U21  plan-3  OBQ   0.020
 U21  plan-3  NBM   0.020
 U21  plan-3  CBK   0.020
 U21  plan-3  OBT   0.020
 U21  plan-3  HBP   0.020
 U21  plan-3  HBO   0.020
 U21  plan-3  HNBM  0.020

