# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 19:01:04 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: (2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC[C@@H](O)CC(=O)N[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
 U22  U22  '(2R,3R,4R,5S,6R)-3-(acetylamino)-5-hydroxy-4-{[(3R)-3-hydroxydodecanoyl]amino}-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)'  ligand  101  53  .  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_U22
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
 U22  C1    C  CH1    0   0.305  -1.1127   3.6167   1.1049
 U22  O1    O  O2     0  -0.618  -2.3298   3.0131   0.7894
 U22  C2    C  CH1    0  -0.153  -0.0286   3.1606   0.1229
 U22  N2    N  NH1    0  -0.583  -0.4555   3.3250  -1.2395
 U22  C3    C  CH1    0  -0.111   0.4302   1.7259   0.3915
 U22  N3    N  NH1    0  -0.602   1.5940   1.4320  -0.4062
 U22  C4    C  CH1    0   0.090   0.7559   1.5408   1.8778
 U22  O4    O  OH1    0  -0.575   1.0921   0.2118   2.1813
 U22  C5    C  CH1    0  -0.033  -0.4542   1.9677   2.7045
 U22  O5    O  O2     0  -0.545  -0.7420   3.3278   2.4174
 U22  C6    C  CH2    0  -0.139  -0.1968   1.8647   4.1924
 U22  O6    O  OH1    0  -0.713  -1.3769   2.2009   4.8832
 U22  C1'   C  CH1    0   0.167  -2.5554  -2.3827  -1.8239
 U22  C2'   C  CH1    0   0.004  -3.8836  -2.8797  -1.2317
 U22  O2'   O  OH1    0  -0.678  -4.5922  -3.5216  -2.2600
 U22  C3'   C  CH1    0  -0.003  -4.5995  -1.5841  -0.8209
 U22  O3'   O  OH1    0  -0.696  -5.9880  -1.6406  -1.0387
 U22  C4'   C  CH1    0   0.036  -3.9751  -0.5377  -1.7451
 U22  O4'   O  O2     0  -0.446  -2.6800  -1.0184  -2.0769
 U22  C5'   C  CH2    0  -0.202  -3.9077   0.8086  -1.0692
 U22  O5'   O  O2     0  -0.657  -3.4972   1.8267  -1.9680
 U22  CAM   C  C      0   0.559   1.7868   0.3000  -1.1140
 U22  OAN   O  O2     0  -0.673  -3.8240   4.1430  -0.9092
 U22  PAO   P  P      0   1.323  -3.7408   3.8778   0.7069
 U22  CAP   C  C      0   0.565   0.3079   3.8853  -2.1994
 U22  CAQ   C  CH3    0  -0.779  -0.2591   3.7751  -3.5922
 U22  OAR   O  O      0  -0.556   1.3865   4.4174  -1.9732
 U22  OAS   O  OP    -1  -0.782  -4.8207   2.9525   1.1544
 U22  OAT   O  O      0  -0.948  -3.5383   5.2219   1.3311
 U22  PAU   P  P      0   1.388  -4.3692   3.2051  -2.1506
 U22  OAV   O  O      0  -0.767  -5.8273   2.9295  -1.9791
 U22  OAW   O  OP    -1  -0.822  -3.8391   3.8506  -3.3922
 U22  NAX   N  NR6    0  -0.610  -1.3655  -2.6616  -1.0186
 U22  OAY   O  O      0  -0.570   0.9028  -0.5027  -1.3611
 U22  CBI   C  CH2    0  -0.611   3.2192   0.0719  -1.5410
 U22  CBJ   C  CH1    0   0.093   3.8905  -0.8953  -0.5546
 U22  CBK   C  CR6    0   0.737  -1.1876  -2.0573   0.2084
 U22  CBL   C  CH2    0  -0.406   5.3555  -1.1160  -0.9017
 U22  NBM   N  NR16   0  -0.663  -0.0309  -2.3919   0.8580
 U22  CBN   C  CR6    0   0.535   0.9719  -3.2383   0.4263
 U22  CBO   C  CR16   0  -0.510   0.6968  -3.8500  -0.8485
 U22  CBP   C  CR16   0   0.159  -0.4248  -3.5219  -1.5071
 U22  OBQ   O  O      0  -0.480   1.9667  -3.4215   1.1069
 U22  CBR   C  CH2    0  -0.401   6.0261  -2.2009  -0.0669
 U22  CBS   C  CH2    0  -0.434   7.5285  -2.2828  -0.3057
 U22  OBT   O  O      0  -0.446  -1.9999  -1.3055   0.7046
 U22  CBU   C  CH2    0  -0.416   8.2069  -3.3754   0.5115
 U22  CBV   C  CH2    0  -0.424   9.7221  -3.3920   0.3522
 U22  CBW   C  CH2    0  -0.434  10.4051  -4.4710   1.1834
 U22  CBX   C  CH2    0  -0.425  11.9234  -4.4585   1.0565
 U22  CBY   C  CH2    0  -0.413  12.6089  -5.5260   1.9006
 U22  CBZ   C  CH3    0  -0.681  14.1257  -5.5043   1.7707
 U22  OCC   O  OH1    0  -0.601   3.7370  -0.4539   0.7879
 U22  H1    H  HCH1   0   0.231  -1.1920   4.7055   1.0584
 U22  H2    H  HCH1   0   0.304   0.8230   3.8280   0.2781
 U22  HN2   H  HNH1   0   0.406  -1.3123   2.8661  -1.5159
 U22  H3    H  HCH1   0   0.270  -0.3575   1.0202   0.1139
 U22  HN3   H  HNH1   0   0.404   2.3865   2.0425  -0.2807
 U22  H4    H  HCH1   0   0.158   1.5896   2.2156   2.1352
 U22  HO4   H  HOH1   0   0.451   1.9230  -0.0105   1.7302
 U22  H5    H  HCH1   0   0.206  -1.3075   1.3245   2.4457
 U22  H6    H  HCH2   0   0.224   0.1240   0.8421   4.4150
 U22  H6A   H  HCH2   0   0.171   0.6366   2.5297   4.4602
 U22  HO6   H  HOH1   0   0.450  -1.2153   2.0743   5.8222
 U22  H1'   H  HCH1   0   0.231  -2.3786  -2.9257  -2.7570
 U22  HO2'  H  HOH1   0   0.442  -5.5173  -3.2533  -2.1697
 U22  HO3'  H  HOH1   0   0.461  -6.4137  -1.9626  -0.2377
 U22  H4'   H  HCH1   0   0.253  -4.5821  -0.4642  -2.6589
 U22  H5'   H  HCH2   0   0.258  -4.8975   1.0245  -0.6640
 U22  H5'A  H  HCH2   0   0.271  -3.2058   0.7627  -0.2363
 U22  HAQ   H  HCH3   0   0.269   0.1182   4.5834  -4.2148
 U22  HAQA  H  HCH3   0   0.258   0.0685   2.8326  -4.0365
 U22  HAQB  H  HCH3   0   0.254  -1.3486   3.7888  -3.6050
 U22  HBI   H  HCH2   0   0.269   3.2324  -0.3708  -2.5376
 U22  HBIA  H  HCH2   0   0.245   3.7849   1.0071  -1.5875
 U22  HBJ   H  HCH1   0   0.207   3.3629  -1.8495  -0.6006
 U22  HBL   H  HCH2   0   0.199   5.4284  -1.3738  -1.9624
 U22  HBLA  H  HCH2   0   0.183   5.8979  -0.1689  -0.7862
 U22  HNBM  H  HNR6   0   0.364   0.1559  -1.8429   1.6894
 U22  HBO   H  HCR6   0   0.282   1.4069  -4.5370  -1.2814
 U22  HBP   H  HCR6   0   0.341  -0.6450  -3.9463  -2.4768
 U22  HBR   H  HCH2   0   0.212   5.8429  -2.0161   0.9953
 U22  HBRA  H  HCH2   0   0.200   5.5639  -3.1671  -0.2949
 U22  HBS   H  HCH2   0   0.199   7.7266  -2.4473  -1.3704
 U22  HBSA  H  HCH2   0   0.215   7.9818  -1.3163  -0.0588
 U22  HBU   H  HCH2   0   0.203   7.9575  -3.2401   1.5699
 U22  HBUA  H  HCH2   0   0.234   7.7982  -4.3509   0.2260
 U22  HBV   H  HCH2   0   0.251   9.9778  -3.5307  -0.7041
 U22  HBVA  H  HCH2   0   0.182  10.1233  -2.4122   0.6347
 U22  HBW   H  HCH2   0   0.201  10.1292  -4.3432   2.2361
 U22  HBWA  H  HCH2   0   0.245  10.0235  -5.4545   0.8876
 U22  HBX   H  HCH2   0   0.180  12.2028  -4.5939   0.0056
 U22  HBXA  H  HCH2   0   0.225  12.3025  -3.4717   1.3454
 U22  HBY   H  HCH2   0   0.203  12.3293  -5.3904   2.9500
 U22  HBYA  H  HCH2   0   0.235  12.2318  -6.5120   1.6120
 U22  HBZ   H  HCH3   0   0.253  14.4361  -5.6756   0.7382
 U22  HBZA  H  HCH3   0   0.244  14.5360  -4.5411   2.0807
 U22  HBZB  H  HCH3   0   0.160  14.5911  -6.2748   2.3865
 U22  HOCC  H  HOH1   0   0.413   4.3110   0.3087   0.9261
 U22  H2'   H  HCH1   0   0.293  -3.7223  -3.5579  -0.3851
 U22  H3'   H  HCH1   0   0.236  -4.3764  -1.3546   0.2218

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
 U22  C1   O5    single  1.394  0.020  1.394
 U22  C1   C2    single  1.532  0.020  1.532
 U22  O1   C1    single  1.395  0.020  1.395
 U22  C2   C3    single  1.530  0.020  1.530
 U22  N2   C2    single  1.437  0.020  1.437
 U22  C3   C4    single  1.533  0.020  1.533
 U22  C3   N3    single  1.441  0.020  1.441
 U22  N3   CAM   single  1.349  0.020  1.349
 U22  O4   C4    single  1.404  0.020  1.404
 U22  C5   C4    single  1.526  0.020  1.526
 U22  C5   C6    single  1.514  0.020  1.514
 U22  C5   O5    single  1.420  0.020  1.420
 U22  O6   C6    single  1.408  0.020  1.408
 U22  C1'  O4'   single  1.393  0.020  1.393
 U22  C1'  NAX   single  1.464  0.020  1.464
 U22  C1'  C2'   single  1.537  0.020  1.537
 U22  C2'  C3'   single  1.536  0.020  1.536
 U22  O2'  C2'   single  1.404  0.020  1.404
 U22  O3'  C3'   single  1.407  0.020  1.407
 U22  C4'  C3'   single  1.529  0.020  1.529
 U22  C4'  O4'   single  1.421  0.020  1.421
 U22  C4'  C5'   single  1.508  0.020  1.508
 U22  C5'  O5'   single  1.419  0.020  1.419
 U22  O5'  PAU   single  1.641  0.020  1.641
 U22  CAM  CBI   single  1.512  0.020  1.512
 U22  OAN  PAO   single  1.640  0.020  1.640
 U22  PAO  O1    single  1.657  0.020  1.657
 U22  PAO  OAS   deloc   1.491  0.020  1.491
 U22  CAP  N2    single  1.348  0.020  1.348
 U22  CAQ  CAP   single  1.508  0.020  1.508
 U22  OAR  CAP   double  1.224  0.020  1.224
 U22  OAT  PAO   deloc   1.496  0.020  1.496
 U22  PAU  OAN   single  1.649  0.020  1.649
 U22  PAU  OAV   deloc   1.494  0.020  1.494
 U22  PAU  OAW   deloc   1.496  0.020  1.496
 U22  NAX  CBP   single  1.365  0.020  1.365
 U22  OAY  CAM   double  1.219  0.020  1.219
 U22  CBJ  CBI   single  1.536  0.020  1.536
 U22  CBJ  OCC   single  1.422  0.020  1.422
 U22  CBK  NAX   single  1.379  0.020  1.379
 U22  CBK  NBM   single  1.368  0.020  1.368
 U22  CBL  CBJ   single  1.522  0.020  1.522
 U22  NBM  CBN   single  1.381  0.020  1.381
 U22  CBN  OBQ   double  1.219  0.020  1.219
 U22  CBN  CBO   single  1.440  0.020  1.440
 U22  CBP  CBO   double  1.341  0.020  1.341
 U22  CBR  CBL   single  1.524  0.020  1.524
 U22  CBS  CBR   single  1.524  0.020  1.524
 U22  OBT  CBK   double  1.213  0.020  1.213
 U22  CBU  CBS   single  1.524  0.020  1.524
 U22  CBV  CBU   single  1.524  0.020  1.524
 U22  CBW  CBV   single  1.524  0.020  1.524
 U22  CBX  CBW   single  1.524  0.020  1.524
 U22  CBY  CBX   single  1.524  0.020  1.524
 U22  CBZ  CBY   single  1.523  0.020  1.523
 U22  C1   H1    single  0.970  0.020  1.090
 U22  C2   H2    single  0.970  0.020  1.090
 U22  N2   HN2   single  0.860  0.020  1.020
 U22  C3   H3    single  0.970  0.020  1.090
 U22  N3   HN3   single  0.860  0.020  1.020
 U22  C4   H4    single  0.970  0.020  1.090
 U22  O4   HO4   single  0.850  0.020  0.980
 U22  C5   H5    single  0.970  0.020  1.090
 U22  C6   H6    single  0.970  0.020  1.090
 U22  C6   H6A   single  0.970  0.020  1.090
 U22  O6   HO6   single  0.850  0.020  0.980
 U22  C1'  H1'   single  0.970  0.020  1.090
 U22  C2'  H2'   single  0.970  0.020  1.090
 U22  O2'  HO2'  single  0.850  0.020  0.980
 U22  C3'  H3'   single  0.970  0.020  1.090
 U22  O3'  HO3'  single  0.850  0.020  0.980
 U22  C4'  H4'   single  0.970  0.020  1.090
 U22  C5'  H5'   single  0.970  0.020  1.090
 U22  C5'  H5'A  single  0.970  0.020  1.090
 U22  CAQ  HAQ   single  0.970  0.020  1.090
 U22  CAQ  HAQA  single  0.970  0.020  1.090
 U22  CAQ  HAQB  single  0.970  0.020  1.090
 U22  CBI  HBI   single  0.970  0.020  1.090
 U22  CBI  HBIA  single  0.970  0.020  1.090
 U22  CBJ  HBJ   single  0.970  0.020  1.090
 U22  CBL  HBL   single  0.970  0.020  1.090
 U22  CBL  HBLA  single  0.970  0.020  1.090
 U22  NBM  HNBM  single  0.860  0.020  1.020
 U22  CBO  HBO   single  0.930  0.020  1.080
 U22  CBP  HBP   single  0.930  0.020  1.080
 U22  CBR  HBR   single  0.970  0.020  1.090
 U22  CBR  HBRA  single  0.970  0.020  1.090
 U22  CBS  HBS   single  0.970  0.020  1.090
 U22  CBS  HBSA  single  0.970  0.020  1.090
 U22  CBU  HBU   single  0.970  0.020  1.090
 U22  CBU  HBUA  single  0.970  0.020  1.090
 U22  CBV  HBV   single  0.970  0.020  1.090
 U22  CBV  HBVA  single  0.970  0.020  1.090
 U22  CBW  HBW   single  0.970  0.020  1.090
 U22  CBW  HBWA  single  0.970  0.020  1.090
 U22  CBX  HBX   single  0.970  0.020  1.090
 U22  CBX  HBXA  single  0.970  0.020  1.090
 U22  CBY  HBY   single  0.970  0.020  1.090
 U22  CBY  HBYA  single  0.970  0.020  1.090
 U22  CBZ  HBZ   single  0.970  0.020  1.090
 U22  CBZ  HBZA  single  0.970  0.020  1.090
 U22  CBZ  HBZB  single  0.970  0.020  1.090
 U22  OCC  HOCC  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
 U22  H1    C1   O5    105.42  3.000
 U22  H1    C1   C2    108.70  3.000
 U22  O5    C1   C2    110.70  3.000
 U22  H1    C1   O1    111.00  3.000
 U22  C2    C1   O1    110.10  3.000
 U22  O5    C1   O1    110.82  3.000
 U22  PAO   O1   C1    121.91  3.000
 U22  H2    C2   C3    108.30  3.000
 U22  H2    C2   N2    107.23  3.000
 U22  C3    C2   N2    111.26  3.000
 U22  H2    C2   C1    106.18  3.000
 U22  N2    C2   C1    111.31  3.000
 U22  C3    C2   C1    112.26  3.000
 U22  HN2   N2   CAP   118.30  3.000
 U22  HN2   N2   C2    117.34  3.000
 U22  CAP   N2   C2    123.66  3.000
 U22  H3    C3   C4    108.74  3.000
 U22  H3    C3   N3    108.04  3.000
 U22  C4    C3   N3    109.90  3.000
 U22  H3    C3   C2    110.16  3.000
 U22  N3    C3   C2    109.65  3.000
 U22  C4    C3   C2    110.31  3.000
 U22  HN3   N3   CAM   117.46  3.000
 U22  HN3   N3   C3    116.26  3.000
 U22  CAM   N3   C3    125.24  3.000
 U22  H4    C4   C5    107.57  3.000
 U22  H4    C4   O4    110.35  3.000
 U22  C5    C4   O4    109.72  3.000
 U22  H4    C4   C3    108.24  3.000
 U22  C5    C4   C3    108.84  3.000
 U22  O4    C4   C3    112.01  3.000
 U22  HO4   O4   C4    108.73  3.000
 U22  H5    C5   C6    108.88  3.000
 U22  H5    C5   O5    110.83  3.000
 U22  C6    C5   O5    107.37  3.000
 U22  H5    C5   C4    108.92  3.000
 U22  O5    C5   C4    108.61  3.000
 U22  C6    C5   C4    112.24  3.000
 U22  C5    O5   C1    116.29  3.000
 U22  H6A   C6   H6    107.06  3.000
 U22  H6A   C6   O6    111.80  3.000
 U22  H6    C6   O6    111.64  3.000
 U22  H6A   C6   C5    109.11  3.000
 U22  H6    C6   C5    108.26  3.000
 U22  O6    C6   C5    108.87  3.000
 U22  HO6   O6   C6    107.88  3.000
 U22  H1'   C1'  NAX   104.08  3.000
 U22  H1'   C1'  O4'   110.23  3.000
 U22  NAX   C1'  O4'   111.05  3.000
 U22  H1'   C1'  C2'   107.93  3.000
 U22  NAX   C1'  C2'   115.40  3.000
 U22  O4'   C1'  C2'   108.02  3.000
 U22  H2'   C2'  C3'   112.56  3.000
 U22  H2'   C2'  O2'   110.90  3.000
 U22  C3'   C2'  O2'   110.25  3.000
 U22  H2'   C2'  C1'   111.74  3.000
 U22  O2'   C2'  C1'   107.56  3.000
 U22  C3'   C2'  C1'   103.48  3.000
 U22  HO2'  O2'  C2'   106.70  3.000
 U22  H3'   C3'  C4'   110.50  3.000
 U22  H3'   C3'  O3'   111.00  3.000
 U22  C4'   C3'  O3'   109.69  3.000
 U22  H3'   C3'  C2'   109.74  3.000
 U22  C4'   C3'  C2'   103.01  3.000
 U22  O3'   C3'  C2'   112.63  3.000
 U22  HO3'  O3'  C3'   108.74  3.000
 U22  H4'   C4'  C5'   109.72  3.000
 U22  H4'   C4'  O4'   109.38  3.000
 U22  C5'   C4'  O4'   111.47  3.000
 U22  H4'   C4'  C3'   108.82  3.000
 U22  C5'   C4'  C3'   110.99  3.000
 U22  O4'   C4'  C3'   106.37  3.000
 U22  C4'   O4'  C1'   111.75  3.000
 U22  H5'A  C5'  H5'   107.98  3.000
 U22  H5'A  C5'  O5'   109.14  3.000
 U22  H5'   C5'  O5'   110.84  3.000
 U22  H5'A  C5'  C4'   109.49  3.000
 U22  H5'   C5'  C4'   107.61  3.000
 U22  O5'   C5'  C4'   111.69  3.000
 U22  PAU   O5'  C5'   121.29  3.000
 U22  CBI   CAM  OAY   122.02  3.000
 U22  OAY   CAM  N3    123.73  3.000
 U22  CBI   CAM  N3    114.22  3.000
 U22  PAU   OAN  PAO   131.83  3.000
 U22  OAT   PAO  OAS   122.04  3.000
 U22  OAT   PAO  OAN   105.83  3.000
 U22  OAS   PAO  OAN   111.07  3.000
 U22  OAT   PAO  O1    109.44  3.000
 U22  OAS   PAO  O1    106.14  3.000
 U22  OAN   PAO  O1    100.17  3.000
 U22  OAR   CAP  CAQ   122.27  3.000
 U22  OAR   CAP  N2    123.24  3.000
 U22  CAQ   CAP  N2    114.47  3.000
 U22  HAQB  CAQ  HAQA  107.82  3.000
 U22  HAQB  CAQ  HAQ   109.32  3.000
 U22  HAQA  CAQ  HAQ   107.72  3.000
 U22  HAQB  CAQ  CAP   112.70  3.000
 U22  HAQA  CAQ  CAP   109.03  3.000
 U22  HAQ   CAQ  CAP   110.11  3.000
 U22  OAW   PAU  OAV   121.37  3.000
 U22  OAW   PAU  OAN   105.20  3.000
 U22  OAV   PAU  OAN   109.96  3.000
 U22  OAW   PAU  O5'   105.45  3.000
 U22  OAV   PAU  O5'   110.54  3.000
 U22  OAN   PAU  O5'   102.61  3.000
 U22  CBP   NAX  CBK   120.37  3.000
 U22  CBK   NAX  C1'   120.72  3.000
 U22  CBP   NAX  C1'   118.91  3.000
 U22  HBIA  CBI  HBI   107.57  3.000
 U22  HBIA  CBI  CBJ   109.85  3.000
 U22  HBI   CBI  CBJ   109.03  3.000
 U22  HBIA  CBI  CAM   111.89  3.000
 U22  HBI   CBI  CAM   109.32  3.000
 U22  CBJ   CBI  CAM   109.13  3.000
 U22  HBJ   CBJ  OCC   105.01  3.000
 U22  HBJ   CBJ  CBL   109.20  3.000
 U22  OCC   CBJ  CBL   111.37  3.000
 U22  HBJ   CBJ  CBI   108.20  3.000
 U22  CBL   CBJ  CBI   111.45  3.000
 U22  OCC   CBJ  CBI   111.34  3.000
 U22  OBT   CBK  NBM   121.56  3.000
 U22  OBT   CBK  NAX   123.31  3.000
 U22  NBM   CBK  NAX   115.10  3.000
 U22  HBLA  CBL  HBL   105.80  3.000
 U22  HBLA  CBL  CBR   109.82  3.000
 U22  HBL   CBL  CBR   109.51  3.000
 U22  HBLA  CBL  CBJ   109.06  3.000
 U22  HBL   CBL  CBJ   108.63  3.000
 U22  CBR   CBL  CBJ   113.70  3.000
 U22  HNBM  NBM  CBN   117.02  3.000
 U22  HNBM  NBM  CBK   114.38  3.000
 U22  CBN   NBM  CBK   127.96  3.000
 U22  OBQ   CBN  CBO   125.88  3.000
 U22  CBO   CBN  NBM   113.46  3.000
 U22  OBQ   CBN  NBM   120.66  3.000
 U22  HBO   CBO  CBP   120.61  3.000
 U22  HBO   CBO  CBN   119.99  3.000
 U22  CBP   CBO  CBN   119.36  3.000
 U22  HBP   CBP  CBO   120.97  3.000
 U22  HBP   CBP  NAX   115.34  3.000
 U22  CBO   CBP  NAX   123.68  3.000
 U22  HBRA  CBR  HBR   106.30  3.000
 U22  HBRA  CBR  CBS   109.64  3.000
 U22  HBR   CBR  CBS   109.06  3.000
 U22  HBRA  CBR  CBL   109.16  3.000
 U22  HBR   CBR  CBL   109.75  3.000
 U22  CBS   CBR  CBL   112.72  3.000
 U22  HBSA  CBS  HBS   106.06  3.000
 U22  HBSA  CBS  CBU   109.12  3.000
 U22  HBS   CBS  CBU   109.46  3.000
 U22  HBSA  CBS  CBR   108.98  3.000
 U22  HBS   CBS  CBR   109.80  3.000
 U22  CBU   CBS  CBR   113.17  3.000
 U22  HBUA  CBU  HBU   106.07  3.000
 U22  HBUA  CBU  CBV   109.51  3.000
 U22  HBU   CBU  CBV   109.19  3.000
 U22  HBUA  CBU  CBS   109.43  3.000
 U22  HBU   CBU  CBS   109.15  3.000
 U22  CBV   CBU  CBS   113.23  3.000
 U22  HBVA  CBV  HBV   106.04  3.000
 U22  HBVA  CBV  CBW   109.17  3.000
 U22  HBV   CBV  CBW   109.37  3.000
 U22  HBVA  CBV  CBU   109.11  3.000
 U22  HBV   CBV  CBU   109.53  3.000
 U22  CBW   CBV  CBU   113.36  3.000
 U22  HBWA  CBW  HBW   106.04  3.000
 U22  HBWA  CBW  CBX   109.39  3.000
 U22  HBW   CBW  CBX   109.27  3.000
 U22  HBWA  CBW  CBV   109.40  3.000
 U22  HBW   CBW  CBV   109.19  3.000
 U22  CBX   CBW  CBV   113.29  3.000
 U22  HBXA  CBX  HBX   106.02  3.000
 U22  HBXA  CBX  CBY   109.22  3.000
 U22  HBX   CBX  CBY   109.27  3.000
 U22  HBXA  CBX  CBW   109.28  3.000
 U22  HBX   CBX  CBW   109.45  3.000
 U22  CBY   CBX  CBW   113.35  3.000
 U22  HBYA  CBY  HBY   106.05  3.000
 U22  HBYA  CBY  CBZ   109.49  3.000
 U22  HBY   CBY  CBZ   109.54  3.000
 U22  HBYA  CBY  CBX   109.28  3.000
 U22  HBY   CBY  CBX   109.23  3.000
 U22  CBZ   CBY  CBX   113.01  3.000
 U22  HBZB  CBZ  HBZA  107.61  3.000
 U22  HBZB  CBZ  HBZ   107.56  3.000
 U22  HBZA  CBZ  HBZ   107.47  3.000
 U22  HBZB  CBZ  CBY   111.52  3.000
 U22  HBZA  CBZ  CBY   111.27  3.000
 U22  HBZ   CBZ  CBY   111.20  3.000
 U22  HOCC  OCC  CBJ   108.45  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
 U22  CONST_01  NBM   CBK  NAX  C1'   180.00   0.0  0
 U22  CONST_02  CBN   NBM  CBK  NAX     0.00   0.0  0
 U22  CONST_03  CBO   CBN  NBM  CBK     0.00   0.0  0
 U22  CONST_04  CBP   NAX  CBK  NBM     0.00   0.0  0
 U22  CONST_05  OBT   CBK  NAX  C1'     0.00   0.0  0
 U22  CONST_06  OBQ   CBN  NBM  CBK   180.00   0.0  0
 U22  CONST_07  OBT   CBK  NBM  CBN   180.00   0.0  0
 U22  CONST_08  OBT   CBK  NAX  CBP   180.00   0.0  0
 U22  CONST_09  HNBM  NBM  CBK  NAX   180.00   0.0  0
 U22  CONST_10  CAQ   CAP  N2   C2    180.00   0.0  0
 U22  CONST_11  OAR   CAP  N2   C2      0.00   0.0  0
 U22  CONST_13  OAY   CAM  N3   C3      0.00   0.0  0
 U22  CONST_14  HN2   N2   CAP  CAQ     0.00   0.0  0
 U22  CONST_15  HN3   N3   CAM  OAY   180.00   0.0  0
 U22  Var_01    OAN   PAO  O1   C1     97.14  30.0  1
 U22  Var_02    CBJ   CBI  CAM  N3     97.97  30.0  3
 U22  Var_03    OAN   PAU  O5'  C5'    84.05  30.0  3
 U22  Var_04    CBS   CBR  CBL  CBJ  -172.70  30.0  1
 U22  Var_05    CBU   CBS  CBR  CBL  -179.31  30.0  1
 U22  Var_06    CBV   CBU  CBS  CBR  -175.76  30.0  1
 U22  Var_07    CBW   CBV  CBU  CBS   179.19  30.0  1
 U22  Var_08    CBX   CBW  CBV  CBU  -178.21  30.0  1
 U22  Var_09    CBY   CBX  CBW  CBV   179.29  30.0  1
 U22  Var_10    CBZ   CBY  CBX  CBW  -179.85  30.0  1
 U22  Var_11    HAQ   CAQ  CAP  N2    154.30  30.0  3
 U22  Var_12    H5'   C5'  O5'  PAU     7.59  30.0  1
 U22  Var_13    HBZ   CBZ  CBY  CBX   -60.13  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
 U22  chir_01  C1   O5   C2   O1   negativ
 U22  chir_02  C2   N2   C3   C1   positiv
 U22  chir_03  C3   N3   C4   C2   negativ
 U22  chir_04  C4   O4   C3   C5   negativ
 U22  chir_05  C5   O5   C4   C6   negativ
 U22  chir_06  C1'  O4'  NAX  C2'  negativ
 U22  chir_07  C2'  O2'  C1'  C3'  negativ
 U22  chir_08  C3'  O3'  C4'  C2'  positiv
 U22  chir_09  C4'  O4'  C3'  C5'  negativ
 U22  chir_12  CBJ  CBI  OCC  CBL  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
 U22  plan-1  C3    0.020
 U22  plan-1  N3    0.020
 U22  plan-1  CAM   0.020
 U22  plan-1  OAY   0.020
 U22  plan-1  CBI   0.020
 U22  plan-1  HN3   0.020
 U22  plan-2  C1'   0.020
 U22  plan-2  NAX   0.020
 U22  plan-2  CBK   0.020
 U22  plan-2  NBM   0.020
 U22  plan-2  CBN   0.020
 U22  plan-2  CBO   0.020
 U22  plan-2  CBP   0.020
 U22  plan-2  OBQ   0.020
 U22  plan-2  OBT   0.020
 U22  plan-2  HNBM  0.020
 U22  plan-2  HBO   0.020
 U22  plan-2  HBP   0.020
 U22  plan-3  C2    0.020
 U22  plan-3  N2    0.020
 U22  plan-3  CAP   0.020
 U22  plan-3  CAQ   0.020
 U22  plan-3  OAR   0.020
 U22  plan-3  HN2   0.020

