# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 19:18:50 2022
#   Inital geometry file: a 245 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-hydroxytetradecanoate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[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
 U20  U20  '(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-hydroxytetradecanoate (non-preferred name)'  ligand  106  55  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U20
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
 U20  C4    C  CH1    0   0.021  10.3185  -5.7672  22.0041
 U20  C5    C  CH1    0  -0.025  11.5575  -6.2109  22.7905
 U20  C6    C  CH2    0  -0.225  11.2846  -7.2863  23.8265
 U20  N2    N  NH1    0  -0.630  12.3393  -4.2398  19.1971
 U20  C3    C  CH1    0   0.012  10.7490  -4.7109  21.0007
 U20  CCB   C  CH3    0  -0.659  16.0100   8.1385  19.5671
 U20  CCA   C  CH2    0  -0.416  15.1893   6.9511  20.0522
 U20  CBZ   C  CH2    0  -0.404  14.1691   6.4738  19.0265
 U20  CBY   C  CH2    0  -0.409  13.3393   5.2900  19.5090
 U20  CBX   C  CH2    0  -0.409  12.3161   4.8105  18.4878
 U20  CBW   C  CH2    0  -0.409  11.4778   3.6378  18.9834
 U20  CBV   C  CH2    0  -0.407  10.4455   3.1603  17.9706
 U20  CBU   C  CH2    0  -0.416   9.5852   2.0128  18.4875
 U20  CBS   C  CH2    0  -0.420   8.5360   1.5503  17.4827
 U20  CBL   C  CH2    0  -0.445   8.1784  -0.8471  18.3136
 U20  CBJ   C  CH1    0   0.079   7.2530  -1.7881  19.0712
 U20  OCC   O  OH1    0  -0.672   6.0618  -1.9200  18.3194
 U20  CBI   C  CH2    0  -0.638   7.8689  -3.1717  19.2856
 U20  OAY   O  O      0  -0.438   9.3353  -2.3492  21.0167
 U20  O3    O  O2     0  -0.470   9.6488  -4.3948  20.1520
 U20  C2    C  CH1    0  -0.154  11.8642  -5.2478  20.1049
 U20  CAP   C  C      0   0.519  12.0797  -4.2232  17.8729
 U20  CAQ   C  CH3    0  -0.779  12.5955  -3.0071  17.1431
 U20  OAR   O  O      0  -0.490  11.4639  -5.1077  17.2982
 U20  O4    O  OH1    0  -0.663   9.3447  -5.2023  22.8460
 U20  O6    O  OH1    0  -0.662  10.7709  -8.4832  23.2933
 U20  O5    O  O2     0  -0.497  12.5304  -6.7188  21.8897
 U20  C1    C  CH1    0   0.288  13.0110  -5.8101  20.9517
 U20  O1    O  O2     0  -0.636  13.6746  -4.7338  21.5408
 U20  PAO   P  P      0   1.379  15.1961  -4.9056  22.1793
 U20  OAT   O  OP    -1  -0.759  15.7558  -3.5216  22.2184
 U20  OAS   O  O      0  -0.778  15.8963  -6.0301  21.4891
 U20  OAN   O  O2     0  -0.738  14.8623  -5.4488  23.6927
 U20  PAU   P  P      0   1.377  14.3325  -4.6452  25.0193
 U20  OAW   O  OP    -1  -0.778  13.8457  -5.6742  25.9911
 U20  OAV   O  O      0  -0.787  13.4613  -3.4860  24.6430
 U20  O5'   O  O2     0  -0.614  15.8100  -4.0956  25.5099
 U20  C5'   C  CH2    0  -0.189  15.9491  -3.5656  26.8094
 U20  C4'   C  CH1    0  -0.003  16.5514  -2.1782  26.7700
 U20  O4'   O  O2     0  -0.490  17.8574  -2.2428  26.1932
 U20  C3'   C  CH1    0  -0.049  15.7479  -1.1402  25.9597
 U20  O3'   O  OH1    0  -0.657  15.5622   0.0743  26.6393
 U20  C2'   C  CH1    0  -0.039  16.5726  -1.0163  24.6763
 U20  O2'   O  OH1    0  -0.650  16.4145   0.2270  24.0618
 U20  C1'   C  CH1    0   0.156  17.9914  -1.2675  25.1993
 U20  NAX   N  NT     0  -0.569  18.9281  -1.7489  24.2002
 U20  CBP   C  C1     0   0.107  18.6596  -2.9155  23.5372
 U20  CBO   C  C1     0  -0.524  19.4744  -3.4362  22.6066
 U20  CBN   C  C      0   0.565  20.7070  -2.7636  22.2807
 U20  OBQ   O  O      0  -0.455  21.5296  -3.1276  21.4624
 U20  NBM   N  NH1    0  -0.735  20.9074  -1.5992  23.0099
 U20  CBK   C  C      0   0.732  20.0962  -1.0459  23.9656
 U20  OBT   O  O      0  -0.470  20.3900  -0.0219  24.5441
 U20  H4    H  HCH1   0   0.229   9.9210  -6.6266  21.4461
 U20  H5    H  HCH1   0   0.231  11.9439  -5.3424  23.3391
 U20  H61   H  HCH2   0   0.235  12.2297  -7.5267  24.3182
 U20  H62   H  HCH2   0   0.214  10.6330  -6.8641  24.5997
 U20  HN2   H  HNH1   0   0.401  12.8471  -3.4667  19.5981
 U20  H3    H  HCH1   0   0.260  11.0883  -3.8166  21.5315
 U20  HCB1  H  HCH3   0   0.214  15.3715   8.9964  19.3479
 U20  HCB2  H  HCH3   0   0.224  16.7404   8.4537  20.3130
 U20  HCB3  H  HCH3   0   0.214  16.5547   7.8940  18.6533
 U20  HCA1  H  HCH2   0   0.209  14.6720   7.2188  20.9787
 U20  HCA2  H  HCH2   0   0.209  15.8582   6.1235  20.3075
 U20  HBZ1  H  HCH2   0   0.204  14.6860   6.2015  18.0996
 U20  HBZ2  H  HCH2   0   0.204  13.5019   7.3034  18.7676
 U20  HBY1  H  HCH2   0   0.205  12.8242   5.5652  20.4359
 U20  HBY2  H  HCH2   0   0.205  14.0069   4.4611  19.7687
 U20  HBX1  H  HCH2   0   0.205  12.8297   4.5252  17.5632
 U20  HBX2  H  HCH2   0   0.204  11.6539   5.6417  18.2216
 U20  HBW1  H  HCH2   0   0.204  10.9686   3.9258  19.9097
 U20  HBW2  H  HCH2   0   0.205  12.1382   2.8048  19.2482
 U20  HBV1  H  HCH2   0   0.206  10.9528   2.8515  17.0501
 U20  HBV2  H  HCH2   0   0.204   9.7984   3.9994  17.6918
 U20  HBU1  H  HCH2   0   0.204   9.0820   2.3285  19.4084
 U20  HBU2  H  HCH2   0   0.211  10.2345   1.1779  18.7692
 U20  HBS1  H  HCH2   0   0.207   9.0323   1.1532  16.5903
 U20  HBS2  H  HCH2   0   0.215   7.9678   2.4232  17.1456
 U20  HBR1  H  HCH2   0   0.205   7.1106   0.9104  18.9560
 U20  HBR2  H  HCH2   0   0.225   6.7305   0.3992  17.3285
 U20  HBJ   H  HCH1   0   0.204   7.0364  -1.3402  20.0509
 U20  HOCC  H  HOH1   0   0.447   5.4144  -2.3929  18.8517
 U20  HBI1  H  HCH2   0   0.288   7.1038  -3.8497  19.6841
 U20  HBI2  H  HCH2   0   0.271   8.1763  -3.6005  18.3278
 U20  H2    H  HCH1   0   0.281  11.4673  -6.0743  19.5119
 U20  HAQ1  H  HCH3   0   0.267  11.7567  -2.3472  16.9136
 U20  HAQ2  H  HCH3   0   0.250  13.3271  -2.4355  17.7116
 U20  HAQ3  H  HCH3   0   0.262  13.0424  -3.3072  16.1971
 U20  HO4   H  HOH1   0   0.460   8.7370  -5.8896  23.1328
 U20  HO6   H  HOH1   0   0.452   9.8259  -8.3824  23.1502
 U20  H1    H  HCH1   0   0.244  13.6872  -6.3775  20.3066
 U20  H5'1  H  HCH2   0   0.218  14.9970  -3.4988  27.3471
 U20  H5'2  H  HCH2   0   0.232  16.5955  -4.2233  27.3999
 U20  H4'   H  HCH1   0   0.245  16.6329  -1.8325  27.8082
 U20  H3'   H  HCH1   0   0.266  14.7459  -1.5096  25.7372
 U20  HO3'  H  HOH1   0   0.447  16.4106   0.4540  26.8914
 U20  H2'   H  HCH1   0   0.260  16.2738  -1.8347  24.0108
 U20  HO2'  H  HOH1   0   0.458  16.7591   0.1669  23.1654
 U20  H1'   H  HCH1   0   0.265  18.4095  -0.3374  25.5964
 U20  HBP   H  H      0   0.327  17.7316  -3.4023  23.7969
 U20  HBO   H  H      0   0.286  19.2128  -4.3543  22.1032
 U20  HNBM  H  HNH1   0   0.422  21.7620  -1.0881  22.8245
 U20  CAM   C  C      0   0.595   9.0231  -3.2228  20.2498
 U20  HBL1  H  HCH2   0   0.215   8.4819  -1.3150  17.3700
 U20  CBR   C  CH2    0  -0.425   7.5549   0.5180  18.0339
 U20  HBL2  H  HCH2   0   0.235   9.0892  -0.7285  18.9037

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
 U20  CBS  CBR   single  1.527  0.020  1.527
 U20  CBS  CBU   single  1.524  0.020  1.524
 U20  CBR  CBL   single  1.527  0.020  1.527
 U20  OCC  CBJ   single  1.415  0.020  1.415
 U20  CBL  CBJ   single  1.522  0.020  1.522
 U20  CBV  CBU   single  1.525  0.020  1.525
 U20  CBV  CBW   single  1.523  0.020  1.523
 U20  CBJ  CBI   single  1.530  0.020  1.530
 U20  CAQ  CAP   single  1.509  0.020  1.509
 U20  CBI  CAM   single  1.505  0.020  1.505
 U20  CBX  CBW   single  1.524  0.020  1.524
 U20  CBX  CBY   single  1.523  0.020  1.523
 U20  CAP  OAR   double  1.221  0.020  1.221
 U20  CAP  N2    single  1.350  0.020  1.350
 U20  CAM  O3    single  1.332  0.020  1.332
 U20  CAM  OAY   double  1.204  0.020  1.204
 U20  N2   C2    single  1.437  0.020  1.437
 U20  O3   C3    single  1.425  0.020  1.425
 U20  CBY  CBZ   single  1.524  0.020  1.524
 U20  CBZ  CCA   single  1.523  0.020  1.523
 U20  OBQ  CBN   double  1.216  0.020  1.216
 U20  C2   C3    single  1.528  0.020  1.528
 U20  C2   C1    single  1.532  0.020  1.532
 U20  C3   C4    single  1.519  0.020  1.519
 U20  CCA  CCB   single  1.523  0.020  1.523
 U20  CBN  CBO   single  1.441  0.020  1.441
 U20  CBN  NBM   single  1.388  0.020  1.388
 U20  CBO  CBP   double  1.342  0.020  1.342
 U20  C1   O1    single  1.395  0.020  1.395
 U20  C1   O5    single  1.392  0.020  1.392
 U20  O1   PAO   single  1.659  0.020  1.659
 U20  OAS  PAO   deloc   1.494  0.020  1.494
 U20  C4   O4    single  1.406  0.020  1.406
 U20  C4   C5    single  1.533  0.020  1.533
 U20  NBM  CBK   single  1.370  0.020  1.370
 U20  PAO  OAT   deloc   1.493  0.020  1.493
 U20  PAO  OAN   single  1.642  0.020  1.642
 U20  CBP  NAX   single  1.368  0.020  1.368
 U20  O5   C5    single  1.420  0.020  1.420
 U20  C5   C6    single  1.518  0.020  1.518
 U20  CBK  NAX   single  1.383  0.020  1.383
 U20  CBK  OBT   double  1.212  0.020  1.212
 U20  NAX  C1'   single  1.452  0.020  1.452
 U20  OAN  PAU   single  1.639  0.020  1.639
 U20  O6   C6    single  1.407  0.020  1.407
 U20  C2'  C1'   single  1.533  0.020  1.533
 U20  C2'  O2'   single  1.396  0.020  1.396
 U20  C2'  C3'   single  1.531  0.020  1.531
 U20  C1'  O4'   single  1.399  0.020  1.399
 U20  O4'  C4'   single  1.429  0.020  1.429
 U20  OAV  PAU   deloc   1.498  0.020  1.498
 U20  PAU  O5'   single  1.651  0.020  1.651
 U20  PAU  OAW   deloc   1.497  0.020  1.497
 U20  O5'  C5'   single  1.410  0.020  1.410
 U20  C3'  C4'   single  1.543  0.020  1.543
 U20  C3'  O3'   single  1.404  0.020  1.404
 U20  C4'  C5'   single  1.513  0.020  1.513
 U20  C4   H4    single  0.970  0.020  1.090
 U20  C5   H5    single  0.970  0.020  1.090
 U20  C6   H61   single  0.970  0.020  1.090
 U20  C6   H62   single  0.970  0.020  1.090
 U20  N2   HN2   single  0.860  0.020  1.020
 U20  C3   H3    single  0.970  0.020  1.090
 U20  CCB  HCB1  single  0.970  0.020  1.090
 U20  CCB  HCB2  single  0.970  0.020  1.090
 U20  CCB  HCB3  single  0.970  0.020  1.090
 U20  CCA  HCA1  single  0.970  0.020  1.090
 U20  CCA  HCA2  single  0.970  0.020  1.090
 U20  CBZ  HBZ1  single  0.970  0.020  1.090
 U20  CBZ  HBZ2  single  0.970  0.020  1.090
 U20  CBY  HBY1  single  0.970  0.020  1.090
 U20  CBY  HBY2  single  0.970  0.020  1.090
 U20  CBX  HBX1  single  0.970  0.020  1.090
 U20  CBX  HBX2  single  0.970  0.020  1.090
 U20  CBW  HBW1  single  0.970  0.020  1.090
 U20  CBW  HBW2  single  0.970  0.020  1.090
 U20  CBV  HBV1  single  0.970  0.020  1.090
 U20  CBV  HBV2  single  0.970  0.020  1.090
 U20  CBU  HBU1  single  0.970  0.020  1.090
 U20  CBU  HBU2  single  0.970  0.020  1.090
 U20  CBS  HBS1  single  0.970  0.020  1.090
 U20  CBS  HBS2  single  0.970  0.020  1.090
 U20  CBR  HBR1  single  0.970  0.020  1.090
 U20  CBR  HBR2  single  0.970  0.020  1.090
 U20  CBL  HBL1  single  0.970  0.020  1.090
 U20  CBL  HBL2  single  0.970  0.020  1.090
 U20  CBJ  HBJ   single  0.970  0.020  1.090
 U20  OCC  HOCC  single  0.850  0.020  0.980
 U20  CBI  HBI1  single  0.970  0.020  1.090
 U20  CBI  HBI2  single  0.970  0.020  1.090
 U20  C2   H2    single  0.970  0.020  1.090
 U20  CAQ  HAQ1  single  0.970  0.020  1.090
 U20  CAQ  HAQ2  single  0.970  0.020  1.090
 U20  CAQ  HAQ3  single  0.970  0.020  1.090
 U20  O4   HO4   single  0.850  0.020  0.980
 U20  O6   HO6   single  0.850  0.020  0.980
 U20  C1   H1    single  0.970  0.020  1.090
 U20  C5'  H5'1  single  0.970  0.020  1.090
 U20  C5'  H5'2  single  0.970  0.020  1.090
 U20  C4'  H4'   single  0.970  0.020  1.090
 U20  C3'  H3'   single  0.970  0.020  1.090
 U20  O3'  HO3'  single  0.850  0.020  0.980
 U20  C2'  H2'   single  0.970  0.020  1.090
 U20  O2'  HO2'  single  0.850  0.020  0.980
 U20  C1'  H1'   single  0.970  0.020  1.090
 U20  CBP  HBP   single  0.930  0.020  1.080
 U20  CBO  HBO   single  0.930  0.020  1.080
 U20  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
 U20  H4    C4   O4    111.58  3.000
 U20  H4    C4   C3    108.11  3.000
 U20  O4    C4   C3    108.21  3.000
 U20  H4    C4   C5    109.05  3.000
 U20  O4    C4   C5    111.65  3.000
 U20  C3    C4   C5    108.12  3.000
 U20  H5    C5   O5    111.04  3.000
 U20  H5    C5   C6    106.42  3.000
 U20  O5    C5   C6    107.63  3.000
 U20  H5    C5   C4    108.17  3.000
 U20  C6    C5   C4    114.19  3.000
 U20  O5    C5   C4    109.38  3.000
 U20  H62   C6   H61   106.36  3.000
 U20  H62   C6   O6    112.21  3.000
 U20  H61   C6   O6    107.42  3.000
 U20  H62   C6   C5    108.39  3.000
 U20  H61   C6   C5    107.91  3.000
 U20  O6    C6   C5    114.17  3.000
 U20  HN2   N2   CAP   118.53  3.000
 U20  HN2   N2   C2    116.94  3.000
 U20  CAP   N2   C2    124.39  3.000
 U20  H3    C3   C2    110.21  3.000
 U20  H3    C3   O3    110.31  3.000
 U20  C2    C3   O3    107.00  3.000
 U20  H3    C3   C4    109.62  3.000
 U20  C2    C3   C4    110.48  3.000
 U20  O3    C3   C4    109.20  3.000
 U20  HCB3  CCB  HCB2  107.64  3.000
 U20  HCB3  CCB  HCB1  107.45  3.000
 U20  HCB2  CCB  HCB1  107.57  3.000
 U20  HCB3  CCB  CCA   111.16  3.000
 U20  HCB2  CCB  CCA   111.62  3.000
 U20  HCB1  CCB  CCA   111.20  3.000
 U20  HCA2  CCA  HCA1  106.05  3.000
 U20  HCA2  CCA  CBZ   109.24  3.000
 U20  HCA1  CCA  CBZ   109.27  3.000
 U20  HCA2  CCA  CCB   109.55  3.000
 U20  HCA1  CCA  CCB   109.49  3.000
 U20  CBZ   CCA  CCB   113.00  3.000
 U20  HBZ2  CBZ  HBZ1  105.99  3.000
 U20  HBZ2  CBZ  CBY   109.36  3.000
 U20  HBZ1  CBZ  CBY   109.37  3.000
 U20  HBZ2  CBZ  CCA   109.25  3.000
 U20  HBZ1  CBZ  CCA   109.36  3.000
 U20  CBY   CBZ  CCA   113.26  3.000
 U20  HBY2  CBY  HBY1  106.02  3.000
 U20  HBY2  CBY  CBX   109.28  3.000
 U20  HBY1  CBY  CBX   109.30  3.000
 U20  HBY2  CBY  CBZ   109.33  3.000
 U20  HBY1  CBY  CBZ   109.19  3.000
 U20  CBX   CBY  CBZ   113.46  3.000
 U20  HBX2  CBX  HBX1  106.02  3.000
 U20  HBX2  CBX  CBW   109.29  3.000
 U20  HBX1  CBX  CBW   109.38  3.000
 U20  HBX2  CBX  CBY   109.27  3.000
 U20  HBX1  CBX  CBY   109.44  3.000
 U20  CBW   CBX  CBY   113.19  3.000
 U20  HBW2  CBW  HBW1  106.00  3.000
 U20  HBW2  CBW  CBV   109.33  3.000
 U20  HBW1  CBW  CBV   109.25  3.000
 U20  HBW2  CBW  CBX   109.39  3.000
 U20  HBW1  CBW  CBX   109.16  3.000
 U20  CBV   CBW  CBX   113.44  3.000
 U20  HBV2  CBV  HBV1  106.00  3.000
 U20  HBV2  CBV  CBU   109.23  3.000
 U20  HBV1  CBV  CBU   109.51  3.000
 U20  HBV2  CBV  CBW   109.24  3.000
 U20  HBV1  CBV  CBW   109.47  3.000
 U20  CBU   CBV  CBW   113.15  3.000
 U20  HBU2  CBU  HBU1  106.01  3.000
 U20  HBU2  CBU  CBS   110.28  3.000
 U20  HBU1  CBU  CBS   108.98  3.000
 U20  HBU2  CBU  CBV   109.06  3.000
 U20  HBU1  CBU  CBV   109.09  3.000
 U20  CBS   CBU  CBV   113.16  3.000
 U20  HBS2  CBS  HBS1  105.86  3.000
 U20  HBS2  CBS  CBR   108.46  3.000
 U20  HBS1  CBS  CBR   109.87  3.000
 U20  HBS2  CBS  CBU   108.56  3.000
 U20  HBS1  CBS  CBU   109.57  3.000
 U20  CBR   CBS  CBU   114.16  3.000
 U20  HBL2  CBL  HBL1  106.30  3.000
 U20  HBL2  CBL  CBJ   107.78  3.000
 U20  HBL1  CBL  CBJ   109.45  3.000
 U20  HBL2  CBL  CBR   110.04  3.000
 U20  HBL1  CBL  CBR   109.70  3.000
 U20  CBJ   CBL  CBR   113.32  3.000
 U20  HBJ   CBJ  CBI   108.85  3.000
 U20  HBJ   CBJ  OCC   110.23  3.000
 U20  CBI   CBJ  OCC   109.22  3.000
 U20  HBJ   CBJ  CBL   108.16  3.000
 U20  CBI   CBJ  CBL   112.60  3.000
 U20  OCC   CBJ  CBL   107.76  3.000
 U20  HOCC  OCC  CBJ   108.56  3.000
 U20  HBI2  CBI  HBI1  105.77  3.000
 U20  HBI2  CBI  CAM   109.40  3.000
 U20  HBI1  CBI  CAM   106.33  3.000
 U20  HBI2  CBI  CBJ   110.19  3.000
 U20  HBI1  CBI  CBJ   109.22  3.000
 U20  CAM   CBI  CBJ   115.43  3.000
 U20  CAM   O3   C3    120.94  3.000
 U20  H2    C2   C1    107.12  3.000
 U20  H2    C2   C3    108.60  3.000
 U20  C1    C2   C3    110.56  3.000
 U20  H2    C2   N2    107.94  3.000
 U20  C1    C2   N2    111.04  3.000
 U20  C3    C2   N2    111.42  3.000
 U20  OAR   CAP  CAQ   121.89  3.000
 U20  OAR   CAP  N2    123.35  3.000
 U20  CAQ   CAP  N2    114.76  3.000
 U20  HAQ3  CAQ  HAQ2  108.82  3.000
 U20  HAQ3  CAQ  HAQ1  107.43  3.000
 U20  HAQ2  CAQ  HAQ1  107.99  3.000
 U20  HAQ3  CAQ  CAP   109.78  3.000
 U20  HAQ2  CAQ  CAP   113.59  3.000
 U20  HAQ1  CAQ  CAP   109.04  3.000
 U20  HO4   O4   C4    109.22  3.000
 U20  HO6   O6   C6    109.03  3.000
 U20  C1    O5   C5    115.51  3.000
 U20  H1    C1   O1    110.82  3.000
 U20  H1    C1   O5    105.81  3.000
 U20  O1    C1   O5    112.55  3.000
 U20  H1    C1   C2    109.09  3.000
 U20  O5    C1   C2    110.71  3.000
 U20  O1    C1   C2    107.83  3.000
 U20  PAO   O1   C1    121.26  3.000
 U20  OAN   PAO  OAS   105.79  3.000
 U20  OAN   PAO  OAT   111.01  3.000
 U20  OAS   PAO  OAT   122.28  3.000
 U20  OAN   PAO  O1    101.69  3.000
 U20  OAT   PAO  O1    104.94  3.000
 U20  OAS   PAO  O1    109.27  3.000
 U20  PAU   OAN  PAO   130.50  3.000
 U20  O5'   PAU  OAV   109.73  3.000
 U20  O5'   PAU  OAW   109.08  3.000
 U20  OAV   PAU  OAW   120.39  3.000
 U20  OAW   PAU  OAN   107.07  3.000
 U20  O5'   PAU  OAN    96.57  3.000
 U20  OAV   PAU  OAN   111.35  3.000
 U20  C5'   O5'  PAU   119.15  3.000
 U20  H5'2  C5'  H5'1  106.56  3.000
 U20  H5'2  C5'  C4'   109.25  3.000
 U20  H5'1  C5'  C4'   107.63  3.000
 U20  H5'2  C5'  O5'   109.23  3.000
 U20  H5'1  C5'  O5'   112.92  3.000
 U20  C4'   C5'  O5'   111.09  3.000
 U20  H4'   C4'  C3'   108.88  3.000
 U20  H4'   C4'  O4'   109.17  3.000
 U20  C3'   C4'  O4'   107.12  3.000
 U20  H4'   C4'  C5'   107.09  3.000
 U20  C3'   C4'  C5'   115.04  3.000
 U20  O4'   C4'  C5'   109.44  3.000
 U20  C1'   O4'  C4'   110.05  3.000
 U20  H3'   C3'  C2'   110.57  3.000
 U20  H3'   C3'  O3'   105.67  3.000
 U20  C2'   C3'  O3'   114.03  3.000
 U20  H3'   C3'  C4'   110.96  3.000
 U20  O3'   C3'  C4'   113.37  3.000
 U20  C2'   C3'  C4'   102.37  3.000
 U20  HO3'  O3'  C3'   110.56  3.000
 U20  H2'   C2'  C1'   109.70  3.000
 U20  H2'   C2'  O2'   111.52  3.000
 U20  C1'   C2'  O2'   113.64  3.000
 U20  H2'   C2'  C3'   107.56  3.000
 U20  O2'   C2'  C3'   112.35  3.000
 U20  C1'   C2'  C3'   101.50  3.000
 U20  HO2'  O2'  C2'   108.29  3.000
 U20  H1'   C1'  NAX   106.56  3.000
 U20  H1'   C1'  C2'   109.77  3.000
 U20  NAX   C1'  C2'   114.63  3.000
 U20  H1'   C1'  O4'   111.80  3.000
 U20  C2'   C1'  O4'   105.54  3.000
 U20  NAX   C1'  O4'   108.64  3.000
 U20  CBK   NAX  CBP   121.11  3.000
 U20  CBK   NAX  C1'   119.54  3.000
 U20  CBP   NAX  C1'   119.31  3.000
 U20  HBP   CBP  CBO   120.91  3.000
 U20  HBP   CBP  NAX   115.88  3.000
 U20  CBO   CBP  NAX   123.20  3.000
 U20  HBO   CBO  CBN   119.92  3.000
 U20  HBO   CBO  CBP   120.42  3.000
 U20  CBN   CBO  CBP   119.66  3.000
 U20  NBM   CBN  OBQ   120.45  3.000
 U20  NBM   CBN  CBO   113.33  3.000
 U20  OBQ   CBN  CBO   126.22  3.000
 U20  HNBM  NBM  CBK   115.05  3.000
 U20  HNBM  NBM  CBN   116.66  3.000
 U20  CBK   NBM  CBN   128.28  3.000
 U20  OBT   CBK  NBM   122.04  3.000
 U20  OBT   CBK  NAX   123.57  3.000
 U20  NBM   CBK  NAX   114.39  3.000
 U20  O3    CAM  OAY   124.30  3.000
 U20  OAY   CAM  CBI   125.63  3.000
 U20  O3    CAM  CBI   110.06  3.000
 U20  HBR2  CBR  HBR1  106.05  3.000
 U20  HBR2  CBR  CBL   109.24  3.000
 U20  HBR1  CBR  CBL   109.36  3.000
 U20  HBR2  CBR  CBS   109.00  3.000
 U20  HBR1  CBR  CBS   108.79  3.000
 U20  CBL   CBR  CBS   114.10  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
 U20  CONST_01  NBM   CBK  NAX  C1'   180.00   0.0  0
 U20  CONST_02  CBN   NBM  CBK  NAX     0.00   0.0  0
 U20  CONST_03  NBM   CBK  NAX  CBP     0.00   0.0  0
 U20  CONST_04  CBK   NBM  CBN  CBO     0.00   0.0  0
 U20  CONST_05  OBT   CBK  NAX  C1'     0.00   0.0  0
 U20  CONST_06  OBT   CBK  NAX  CBP   180.00   0.0  0
 U20  CONST_07  OBT   CBK  NBM  CBN   180.00   0.0  0
 U20  CONST_08  CBK   NBM  CBN  OBQ   180.00   0.0  0
 U20  CONST_09  HNBM  NBM  CBK  NAX   180.00   0.0  0
 U20  CONST_10  CAQ   CAP  N2   C2    180.00   0.0  0
 U20  CONST_11  OAR   CAP  N2   C2      0.00   0.0  0
 U20  CONST_12  HN2   N2   CAP  CAQ     0.00   0.0  0
 U20  Var_01    CBI   CAM  O3   C3   -177.55  30.0  2
 U20  Var_02    OAS   PAO  O1   C1     26.16  30.0  3
 U20  Var_03    C4'   C5'  O5'  PAU  -125.96  30.0  3
 U20  Var_04    CBY   CBZ  CCA  CCB  -179.70  30.0  2
 U20  Var_05    CBX   CBY  CBZ  CCA   179.90  30.0  1
 U20  Var_06    CBW   CBX  CBY  CBZ  -179.28  30.0  2
 U20  Var_07    CBV   CBW  CBX  CBY   179.56  30.0  3
 U20  Var_08    CBU   CBV  CBW  CBX  -178.41  30.0  1
 U20  Var_09    CBS   CBU  CBV  CBW   179.02  30.0  3
 U20  Var_10    CBR   CBS  CBU  CBV  -173.09  30.0  1
 U20  Var_11    CBL   CBR  CBS  CBU   -69.06  30.0  3
 U20  Var_12    CBJ   CBL  CBR  CBS   170.49  30.0  3
 U20  Var_13    O3    CAM  CBI  CBJ  -167.23  30.0  3
 U20  Var_14    OAV   PAU  OAN  PAO    31.22  30.0  3
 U20  Var_15    HAQ1  CAQ  CAP  N2   -105.19  30.0  3
 U20  Var_16    HCB1  CCB  CCA  CBZ    60.55  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
 U20  chir_01  C4   C3   O4   C5   positiv
 U20  chir_02  C5   O5   C4   C6   negativ
 U20  chir_03  C3   O3   C4   C2   negativ
 U20  chir_04  CBJ  OCC  CBL  CBI  positiv
 U20  chir_05  C2   N2   C3   C1   positiv
 U20  chir_06  C1   O5   O1   C2   positiv
 U20  chir_09  C4'  O4'  C3'  C5'  negativ
 U20  chir_10  C3'  O3'  C4'  C2'  positiv
 U20  chir_11  C2'  O2'  C3'  C1'  positiv
 U20  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
 U20  plan-1  CBI   0.020
 U20  plan-1  OAY   0.020
 U20  plan-1  O3    0.020
 U20  plan-1  CAM   0.020
 U20  plan-2  N2    0.020
 U20  plan-2  C2    0.020
 U20  plan-2  CAP   0.020
 U20  plan-2  CAQ   0.020
 U20  plan-2  OAR   0.020
 U20  plan-2  HN2   0.020
 U20  plan-3  C1'   0.020
 U20  plan-3  NAX   0.020
 U20  plan-3  CBP   0.020
 U20  plan-3  CBO   0.020
 U20  plan-3  CBN   0.020
 U20  plan-3  OBQ   0.020
 U20  plan-3  NBM   0.020
 U20  plan-3  CBK   0.020
 U20  plan-3  OBT   0.020
 U20  plan-3  HBP   0.020
 U20  plan-3  HBO   0.020
 U20  plan-3  HNBM  0.020

