# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 00:02:41 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=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
 AUL  AUL  "2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)"  ligand  88  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AUL
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
 AUL  O36  O  O     0  -0.370  23.2341  -11.2229   -2.5020
 AUL  C35  C  C     0   0.561  22.0541  -11.3951   -2.2138
 AUL  C37  C  CH2   0  -0.586  21.2800  -10.3756   -1.4015
 AUL  C38  C  CH2   0  -0.440  21.4987   -8.9570   -1.9240
 AUL  C39  C  CH2   0  -0.446  20.8397   -7.8765   -1.0738
 AUL  C40  C  CH2   0  -0.441  19.3165   -7.9030   -1.0854
 AUL  C41  C  CH2   0  -0.410  18.6747   -6.7728   -0.2803
 AUL  C42  C  CH2   0  -0.415  18.9127   -5.3766   -0.8462
 AUL  C43  C  CH2   0  -0.421  18.1855   -4.2939   -0.0552
 AUL  C44  C  CH2   0  -0.472  18.3080   -2.8897   -0.6404
 AUL  C45  C  CH2   0  -0.215  19.7218   -2.3397   -0.5943
 AUL  O46  O  OH1   0  -0.661  19.7116   -1.0098   -1.0728
 AUL  N34  N  NH1   0  -0.622  21.3716  -12.4919   -2.5888
 AUL  C33  C  CH2   0  -0.305  21.9438  -13.5281   -3.4237
 AUL  C32  C  CH2   0  -0.417  21.8107  -13.2405   -4.9184
 AUL  C31  C  CH2   0  -0.498  22.5600  -14.2427   -5.8007
 AUL  C30  C  C1    0  -0.122  22.1135  -15.6641   -5.6441
 AUL  C29  C  C1    0  -0.295  21.4686  -16.3427   -6.5994
 AUL  C5   C  CR6   0  -0.232  21.0018  -17.7265   -6.5829
 AUL  C6   C  CR16  0   0.010  20.3942  -18.2333   -7.6874
 AUL  N1   N  NR6   0  -0.540  19.9270  -19.5073   -7.7930
 AUL  C2   C  CR6   0   0.721  20.0413  -20.3935   -6.7464
 AUL  O2   O  O     0  -0.489  19.6360  -21.5358   -6.8072
 AUL  N3   N  NR16  0  -0.517  20.6514  -19.8816   -5.6351
 AUL  C4   C  CR6   0   0.471  21.1606  -18.6075   -5.4398
 AUL  O4   O  O     0  -0.536  21.6852  -18.3269   -4.3794
 AUL  C1'  C  CH1   0   0.164  19.2928  -20.0454   -9.0255
 AUL  O4'  O  O2    0  -0.441  19.5896  -19.1975  -10.0963
 AUL  C4'  C  CH1   0  -0.009  18.3967  -18.7006  -10.6915
 AUL  C3'  C  CH1   0   0.014  17.3478  -18.8046   -9.5887
 AUL  O3'  O  OH1   0  -0.672  16.0683  -18.7987  -10.1519
 AUL  C2'  C  CH2   0  -0.516  17.7720  -20.1101   -8.9288
 AUL  C5'  C  CH2   0  -0.181  18.6441  -17.3530  -11.3247
 AUL  O5'  O  O2    0  -0.629  19.0397  -16.3761  -10.3464
 AUL  PA   P  P     0   1.472  18.3093  -14.9792  -10.2104
 AUL  O1A  O  OH1   0  -0.681  19.1712  -14.3998   -9.0219
 AUL  O2A  O  O     0  -0.603  18.0996  -14.1658  -11.4166
 AUL  O3A  O  O2    0  -0.663  16.8958  -15.3893   -9.4974
 AUL  PB   P  P     0   1.420  15.4070  -15.0937  -10.0242
 AUL  O1B  O  O     0  -0.676  15.0719  -15.4571  -11.4067
 AUL  O2B  O  OH1   0  -0.680  14.6266  -15.7982   -8.8441
 AUL  O3B  O  O2    0  -0.614  15.3116  -13.5141   -9.7212
 AUL  PG   P  P     0   1.437  14.3998  -12.4240  -10.5335
 AUL  O1G  O  OH1   0  -0.670  15.2851  -12.0041  -11.7796
 AUL  O3G  O  O     0  -0.730  13.0332  -12.9121  -10.7706
 AUL  O2G  O  OH1   0  -0.692  14.6166  -11.1343   -9.6440
 AUL  H1   H  HCH2  0   0.224  20.2174  -10.6246   -1.3712
 AUL  H2   H  HCH2  0   0.253  21.6414  -10.4330   -0.3689
 AUL  H3   H  HCH2  0   0.206  22.5713   -8.7628   -1.9654
 AUL  H4   H  HCH2  0   0.262  21.1311   -8.8845   -2.9530
 AUL  H6   H  HCH2  0   0.253  21.1978   -7.9575   -0.0403
 AUL  H5   H  HCH2  0   0.188  21.1880   -6.9065   -1.4378
 AUL  H8   H  HCH2  0   0.233  18.9643   -7.8552   -2.1222
 AUL  H7   H  HCH2  0   0.239  18.9606   -8.8587   -0.6899
 AUL  H10  H  HCH2  0   0.168  17.5964   -6.9503   -0.2221
 AUL  H9   H  HCH2  0   0.226  19.0417   -6.8101    0.7517
 AUL  H12  H  HCH2  0   0.178  19.9848   -5.1629   -0.8640
 AUL  H11  H  HCH2  0   0.203  18.5793   -5.3473   -1.8901
 AUL  H13  H  HCH2  0   0.240  17.1252   -4.5555    0.0038
 AUL  H14  H  HCH2  0   0.250  18.5515   -4.2901    0.9775
 AUL  H16  H  HCH2  0   0.236  17.9495   -2.8916   -1.6745
 AUL  H15  H  HCH2  0   0.188  17.6547   -2.2121   -0.0828
 AUL  H18  H  HCH2  0   0.230  20.0901   -2.3900    0.4399
 AUL  H17  H  HCH2  0   0.204  20.3902   -2.9681   -1.1958
 AUL  H19  H  HOH1  0   0.449  20.6165   -0.6858   -1.0765
 AUL  H20  H  HNH1  0   0.392  20.3932  -12.5563   -2.3613
 AUL  H22  H  HCH2  0   0.203  21.4467  -14.4654   -3.1711
 AUL  H21  H  HCH2  0   0.198  22.9957  -13.6470   -3.1574
 AUL  H23  H  HCH2  0   0.260  22.2013  -12.2415   -5.1233
 AUL  H24  H  HCH2  0   0.199  20.7523  -13.2303   -5.1952
 AUL  H25  H  HCH2  0   0.184  23.6270  -14.1774   -5.5617
 AUL  H26  H  HCH2  0   0.240  22.4563  -13.9322   -6.8440
 AUL  H37  H  H     0   0.248  22.3397  -16.1402   -4.6998
 AUL  H5M  H  H     0   0.217  21.2612  -15.8232   -7.5331
 AUL  H27  H  HCR6  0   0.312  20.2717  -17.6163   -8.5625
 AUL  H28  H  HNR6  0   0.433  20.7420  -20.5242   -4.8568
 AUL  H29  H  HCH1  0   0.305  19.7380  -21.0269   -9.1937
 AUL  H30  H  HCH1  0   0.191  18.0910  -19.3625  -11.5158
 AUL  H31  H  HCH1  0   0.252  17.4649  -17.9886   -8.8677
 AUL  H32  H  HOH1  0   0.460  15.4207  -18.7393   -9.4430
 AUL  H34  H  HCH2  0   0.301  17.4120  -20.2279   -7.9084
 AUL  H33  H  HCH2  0   0.252  17.4081  -20.9537   -9.5196
 AUL  H35  H  HCH2  0   0.252  17.7407  -17.0610  -11.8684
 AUL  H36  H  HCH2  0   0.281  19.4543  -17.4217  -12.0500
 AUL  H38  H  HOH1  0   0.507  19.1024  -13.4417   -8.8949
 AUL  H39  H  HOH1  0   0.500  13.7165  -16.0520   -9.0585
 AUL  H40  H  HOH1  0   0.519  15.1995  -12.5777  -12.5541
 AUL  H41  H  HOH1  0   0.503  14.0133  -11.0573   -8.8919

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
 AUL  O3G  PG   double  1.470  0.020  1.470
 AUL  O1G  PG   single  1.585  0.020  1.585
 AUL  PG   O2G  single  1.582  0.020  1.582
 AUL  PG   O3B  single  1.637  0.020  1.637
 AUL  O1B  PB   double  1.468  0.020  1.468
 AUL  O2A  PA   double  1.470  0.020  1.470
 AUL  O3B  PB   single  1.611  0.020  1.611
 AUL  PB   O2B  single  1.580  0.020  1.580
 AUL  PB   O3A  single  1.607  0.020  1.607
 AUL  C5'  O5'  single  1.438  0.020  1.438
 AUL  C5'  C4'  single  1.509  0.020  1.509
 AUL  PA   O3A  single  1.635  0.020  1.635
 AUL  PA   O5'  single  1.582  0.020  1.582
 AUL  PA   O1A  single  1.578  0.020  1.578
 AUL  O3'  C3'  single  1.398  0.020  1.398
 AUL  C4'  C3'  single  1.525  0.020  1.525
 AUL  C4'  O4'  single  1.423  0.020  1.423
 AUL  C3'  C2'  single  1.523  0.020  1.523
 AUL  O4'  C1'  single  1.398  0.020  1.398
 AUL  C2'  C1'  single  1.525  0.020  1.525
 AUL  C1'  N1   single  1.487  0.020  1.487
 AUL  C6   N1   single  1.361  0.020  1.361
 AUL  C6   C5   double  1.359  0.020  1.359
 AUL  N1   C2   single  1.376  0.020  1.376
 AUL  C29  C5   single  1.461  0.020  1.461
 AUL  C29  C30  double  1.338  0.020  1.338
 AUL  C31  C30  single  1.498  0.020  1.498
 AUL  C31  C32  single  1.531  0.020  1.531
 AUL  C5   C4   single  1.452  0.020  1.452
 AUL  C2   O2   double  1.214  0.020  1.214
 AUL  C2   N3   single  1.367  0.020  1.367
 AUL  C32  C33  single  1.528  0.020  1.528
 AUL  C4   N3   single  1.386  0.020  1.386
 AUL  C4   O4   double  1.216  0.020  1.216
 AUL  C33  N34  single  1.448  0.020  1.448
 AUL  O36  C35  double  1.227  0.020  1.227
 AUL  N34  C35  single  1.345  0.020  1.345
 AUL  C35  C37  single  1.516  0.020  1.516
 AUL  C38  C37  single  1.528  0.020  1.528
 AUL  C38  C39  single  1.525  0.020  1.525
 AUL  C39  C40  single  1.524  0.020  1.524
 AUL  C40  C41  single  1.529  0.020  1.529
 AUL  C41  C42  single  1.525  0.020  1.525
 AUL  C42  C43  single  1.525  0.020  1.525
 AUL  C43  C44  single  1.526  0.020  1.526
 AUL  C45  C44  single  1.518  0.020  1.518
 AUL  C45  O46  single  1.413  0.020  1.413
 AUL  C37  H1   single  0.970  0.020  1.090
 AUL  C37  H2   single  0.970  0.020  1.090
 AUL  C38  H3   single  0.970  0.020  1.090
 AUL  C38  H4   single  0.970  0.020  1.090
 AUL  C39  H6   single  0.970  0.020  1.090
 AUL  C39  H5   single  0.970  0.020  1.090
 AUL  C40  H8   single  0.970  0.020  1.090
 AUL  C40  H7   single  0.970  0.020  1.090
 AUL  C41  H10  single  0.970  0.020  1.090
 AUL  C41  H9   single  0.970  0.020  1.090
 AUL  C42  H12  single  0.970  0.020  1.090
 AUL  C42  H11  single  0.970  0.020  1.090
 AUL  C43  H13  single  0.970  0.020  1.090
 AUL  C43  H14  single  0.970  0.020  1.090
 AUL  C44  H16  single  0.970  0.020  1.090
 AUL  C44  H15  single  0.970  0.020  1.090
 AUL  C45  H18  single  0.970  0.020  1.090
 AUL  C45  H17  single  0.970  0.020  1.090
 AUL  O46  H19  single  0.850  0.020  0.980
 AUL  N34  H20  single  0.860  0.020  1.020
 AUL  C33  H22  single  0.970  0.020  1.090
 AUL  C33  H21  single  0.970  0.020  1.090
 AUL  C32  H23  single  0.970  0.020  1.090
 AUL  C32  H24  single  0.970  0.020  1.090
 AUL  C31  H25  single  0.970  0.020  1.090
 AUL  C31  H26  single  0.970  0.020  1.090
 AUL  C30  H37  single  0.930  0.020  1.080
 AUL  C29  H5M  single  0.930  0.020  1.080
 AUL  C6   H27  single  0.930  0.020  1.080
 AUL  N3   H28  single  0.860  0.020  1.020
 AUL  C1'  H29  single  0.970  0.020  1.090
 AUL  C4'  H30  single  0.970  0.020  1.090
 AUL  C3'  H31  single  0.970  0.020  1.090
 AUL  O3'  H32  single  0.850  0.020  0.980
 AUL  C2'  H34  single  0.970  0.020  1.090
 AUL  C2'  H33  single  0.970  0.020  1.090
 AUL  C5'  H35  single  0.970  0.020  1.090
 AUL  C5'  H36  single  0.970  0.020  1.090
 AUL  O1A  H38  single  0.850  0.020  0.980
 AUL  O2B  H39  single  0.850  0.020  0.980
 AUL  O1G  H40  single  0.850  0.020  0.980
 AUL  O2G  H41  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
 AUL  N34  C35  C37  116.02  3.000
 AUL  C37  C35  O36  121.51  3.000
 AUL  N34  C35  O36  122.48  3.000
 AUL  H2   C37  H1   106.44  3.000
 AUL  H2   C37  C38  108.89  3.000
 AUL  H1   C37  C38  111.14  3.000
 AUL  H2   C37  C35  107.54  3.000
 AUL  H1   C37  C35  111.01  3.000
 AUL  C38  C37  C35  111.60  3.000
 AUL  H4   C38  H3   106.42  3.000
 AUL  H4   C38  C39  109.39  3.000
 AUL  H3   C38  C39  108.66  3.000
 AUL  H4   C38  C37  109.56  3.000
 AUL  H3   C38  C37  108.61  3.000
 AUL  C39  C38  C37  113.92  3.000
 AUL  H5   C39  H6   105.98  3.000
 AUL  H5   C39  C40  109.36  3.000
 AUL  H6   C39  C40  109.41  3.000
 AUL  H5   C39  C38  107.79  3.000
 AUL  H6   C39  C38  109.39  3.000
 AUL  C40  C39  C38  114.56  3.000
 AUL  H7   C40  H8   106.00  3.000
 AUL  H7   C40  C41  108.59  3.000
 AUL  H8   C40  C41  109.33  3.000
 AUL  H7   C40  C39  109.74  3.000
 AUL  H8   C40  C39  109.13  3.000
 AUL  C41  C40  C39  113.76  3.000
 AUL  H9   C41  H10  105.93  3.000
 AUL  H9   C41  C42  109.17  3.000
 AUL  H10  C41  C42  108.78  3.000
 AUL  H9   C41  C40  109.28  3.000
 AUL  H10  C41  C40  108.77  3.000
 AUL  C42  C41  C40  114.57  3.000
 AUL  H11  C42  H12  106.11  3.000
 AUL  H11  C42  C43  109.26  3.000
 AUL  H12  C42  C43  109.71  3.000
 AUL  H11  C42  C41  109.29  3.000
 AUL  H12  C42  C41  109.75  3.000
 AUL  C43  C42  C41  112.52  3.000
 AUL  H14  C43  H13  105.89  3.000
 AUL  H14  C43  C44  109.36  3.000
 AUL  H13  C43  C44  108.58  3.000
 AUL  H14  C43  C42  109.39  3.000
 AUL  H13  C43  C42  108.69  3.000
 AUL  C44  C43  C42  114.58  3.000
 AUL  H15  C44  H16  106.69  3.000
 AUL  H15  C44  C45  108.44  3.000
 AUL  H16  C44  C45  109.54  3.000
 AUL  H15  C44  C43  109.06  3.000
 AUL  H16  C44  C43  109.53  3.000
 AUL  C45  C44  C43  113.36  3.000
 AUL  H17  C45  H18  106.59  3.000
 AUL  H17  C45  O46  110.96  3.000
 AUL  H18  C45  O46  111.35  3.000
 AUL  H17  C45  C44  110.08  3.000
 AUL  H18  C45  C44  108.92  3.000
 AUL  O46  C45  C44  108.91  3.000
 AUL  H19  O46  C45  108.16  3.000
 AUL  H20  N34  C33  117.94  3.000
 AUL  H20  N34  C35  118.83  3.000
 AUL  C33  N34  C35  122.93  3.000
 AUL  H21  C33  H22  106.81  3.000
 AUL  H21  C33  C32  110.06  3.000
 AUL  H22  C33  C32  110.40  3.000
 AUL  H21  C33  N34  108.54  3.000
 AUL  H22  C33  N34  107.53  3.000
 AUL  C32  C33  N34  113.25  3.000
 AUL  H24  C32  H23  106.86  3.000
 AUL  H24  C32  C31  109.50  3.000
 AUL  H23  C32  C31  108.40  3.000
 AUL  H24  C32  C33  109.48  3.000
 AUL  H23  C32  C33  108.94  3.000
 AUL  C31  C32  C33  113.45  3.000
 AUL  H26  C31  H25  106.48  3.000
 AUL  H26  C31  C30  109.93  3.000
 AUL  H25  C31  C30  108.90  3.000
 AUL  H26  C31  C32  108.52  3.000
 AUL  H25  C31  C32  108.18  3.000
 AUL  C30  C31  C32  114.51  3.000
 AUL  H37  C30  C29  120.08  3.000
 AUL  H37  C30  C31  116.53  3.000
 AUL  C29  C30  C31  123.39  3.000
 AUL  H5M  C29  C5   113.64  3.000
 AUL  H5M  C29  C30  117.55  3.000
 AUL  C5   C29  C30  128.81  3.000
 AUL  C4   C5   C6   117.55  3.000
 AUL  C4   C5   C29  123.29  3.000
 AUL  C6   C5   C29  119.15  3.000
 AUL  H27  C6   N1   115.72  3.000
 AUL  H27  C6   C5   119.82  3.000
 AUL  N1   C6   C5   124.45  3.000
 AUL  C1'  N1   C2   115.65  3.000
 AUL  C2   N1   C6   121.02  3.000
 AUL  C1'  N1   C6   123.33  3.000
 AUL  N3   C2   O2   122.82  3.000
 AUL  N3   C2   N1   114.47  3.000
 AUL  O2   C2   N1   122.71  3.000
 AUL  H28  N3   C4   116.22  3.000
 AUL  H28  N3   C2   115.27  3.000
 AUL  C4   N3   C2   128.51  3.000
 AUL  O4   C4   N3   119.58  3.000
 AUL  O4   C4   C5   126.42  3.000
 AUL  N3   C4   C5   114.00  3.000
 AUL  H29  C1'  C2'  112.24  3.000
 AUL  H29  C1'  O4'  109.94  3.000
 AUL  C2'  C1'  O4'  106.62  3.000
 AUL  H29  C1'  N1   106.22  3.000
 AUL  C2'  C1'  N1   112.84  3.000
 AUL  O4'  C1'  N1   108.97  3.000
 AUL  C4'  O4'  C1'  110.75  3.000
 AUL  H30  C4'  C5'  105.56  3.000
 AUL  H30  C4'  C3'  108.03  3.000
 AUL  C5'  C4'  C3'  118.48  3.000
 AUL  H30  C4'  O4'  109.65  3.000
 AUL  C3'  C4'  O4'  104.50  3.000
 AUL  C5'  C4'  O4'  110.48  3.000
 AUL  H31  C3'  C2'  108.88  3.000
 AUL  H31  C3'  O3'  111.09  3.000
 AUL  C2'  C3'  O3'  115.66  3.000
 AUL  H31  C3'  C4'  110.58  3.000
 AUL  C2'  C3'  C4'  100.38  3.000
 AUL  O3'  C3'  C4'  109.75  3.000
 AUL  H32  O3'  C3'  108.64  3.000
 AUL  H33  C2'  H34  108.26  3.000
 AUL  H33  C2'  C3'  109.57  3.000
 AUL  H34  C2'  C3'  114.01  3.000
 AUL  H33  C2'  C1'  109.31  3.000
 AUL  H34  C2'  C1'  113.19  3.000
 AUL  C3'  C2'  C1'  102.35  3.000
 AUL  H36  C5'  H35  107.45  3.000
 AUL  H36  C5'  O5'  106.93  3.000
 AUL  H35  C5'  O5'  112.58  3.000
 AUL  H36  C5'  C4'  110.18  3.000
 AUL  H35  C5'  C4'  108.14  3.000
 AUL  O5'  C5'  C4'  111.48  3.000
 AUL  PA   O5'  C5'  122.09  3.000
 AUL  O3A  PA   O2A  111.92  3.000
 AUL  O3A  PA   O1A  103.64  3.000
 AUL  O2A  PA   O1A  119.52  3.000
 AUL  O1A  PA   O5'   97.86  3.000
 AUL  O3A  PA   O5'  102.42  3.000
 AUL  O2A  PA   O5'  118.94  3.000
 AUL  H38  O1A  PA   115.02  3.000
 AUL  PB   O3A  PA   127.72  3.000
 AUL  O3B  PB   O2B  105.51  3.000
 AUL  O2B  PB   O1B  118.69  3.000
 AUL  O3B  PB   O1B  113.96  3.000
 AUL  O2B  PB   O3A   97.51  3.000
 AUL  O3B  PB   O3A  100.00  3.000
 AUL  O1B  PB   O3A  118.34  3.000
 AUL  H39  O2B  PB   114.54  3.000
 AUL  PG   O3B  PB   126.34  3.000
 AUL  O2G  PG   O3G  119.26  3.000
 AUL  O2G  PG   O1G   98.60  3.000
 AUL  O3G  PG   O1G  118.70  3.000
 AUL  O2G  PG   O3B  100.81  3.000
 AUL  O1G  PG   O3B  104.80  3.000
 AUL  O3G  PG   O3B  112.13  3.000
 AUL  H40  O1G  PG   115.01  3.000
 AUL  H41  O2G  PG   114.63  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
 AUL  CONST_01  C2   N3   C4   C5      0.00   0.0  0
 AUL  CONST_02  N3   C2   N1   C6      0.00   0.0  0
 AUL  CONST_03  C4   N3   C2   N1      0.00   0.0  0
 AUL  CONST_04  C1'  N1   C2   N3    180.00   0.0  0
 AUL  CONST_05  O2   C2   N1   C6    180.00   0.0  0
 AUL  CONST_06  O4   C4   N3   C2    180.00   0.0  0
 AUL  CONST_07  C1'  N1   C2   O2      0.00   0.0  0
 AUL  CONST_08  C4   N3   C2   O2    180.00   0.0  0
 AUL  CONST_09  H28  N3   C4   C5    180.00   0.0  0
 AUL  CONST_10  H28  N3   C2   N1    180.00   0.0  0
 AUL  CONST_11  H28  N3   C2   O2      0.00   0.0  0
 AUL  CONST_12  H28  N3   C4   O4      0.00   0.0  0
 AUL  CONST_13  C5   C29  C30  C31   180.00   0.0  0
 AUL  CONST_14  H37  C30  C29  C5      0.00   0.0  0
 AUL  CONST_15  C33  N34  C35  O36     0.00   0.0  0
 AUL  CONST_16  C33  N34  C35  C37   180.00   0.0  0
 AUL  CONST_17  H20  N34  C35  O36   180.00   0.0  0
 AUL  CONST_18  H20  N34  C35  C37     0.00   0.0  0
 AUL  CONST_19  H5M  C29  C30  C31     0.00   0.0  0
 AUL  CONST_20  H5M  C29  C30  H37   180.00   0.0  0
 AUL  Var_01    N1   C6   C5   C29   179.54  30.0  1
 AUL  Var_02    N3   C4   C5   C29  -179.78  30.0  1
 AUL  Var_03    H27  C6   N1   C2    179.24  30.0  1
 AUL  Var_04    H27  C6   C5   C4   -179.01  30.0  1
 AUL  Var_05    H27  C6   N1   C1'     0.43  30.0  1
 AUL  Var_06    C6   C5   C29  C30  -178.18  30.0  2
 AUL  Var_07    C4   C5   C29  C30     1.36  30.0  2
 AUL  Var_08    O4   C4   C5   C29    -0.08  30.0  1
 AUL  Var_09    H27  C6   C5   C29     0.57  30.0  1
 AUL  Var_10    H5M  C29  C5   C6      0.92  30.0  3
 AUL  Var_11    H5M  C29  C5   C4   -179.53  30.0  3
 AUL  Var_12    PA   O5'  C5'  C4'  -127.68  30.0  3
 AUL  Var_13    C38  C37  C35  O36    46.99  30.0  3
 AUL  Var_14    C32  C33  N34  C35   -86.20  30.0  1
 AUL  Var_15    C39  C38  C37  C35  -175.07  30.0  2
 AUL  Var_16    C40  C39  C38  C37   -66.97  30.0  3
 AUL  Var_17    N34  C35  C37  C38  -133.30  30.0  2
 AUL  Var_18    C41  C40  C39  C38  -177.29  30.0  3
 AUL  Var_19    C42  C41  C40  C39    66.15  30.0  3
 AUL  Var_20    C43  C42  C41  C40   176.64  30.0  3
 AUL  Var_21    C44  C43  C42  C41  -175.75  30.0  3
 AUL  Var_22    C45  C44  C43  C42   -66.26  30.0  3
 AUL  Var_23    O46  C45  C44  C43  -176.09  30.0  1
 AUL  Var_24    C31  C32  C33  N34   172.99  30.0  1
 AUL  Var_25    C30  C31  C32  C33    59.79  30.0  1
 AUL  Var_26    C29  C30  C31  C32   111.58  30.0  3
 AUL  Var_27    O2A  PA   O5'  C5'   -49.79  30.0  1
 AUL  Var_28    O3A  PA   O5'  C5'    74.16  30.0  1
 AUL  Var_29    O1A  PA   O5'  C5'  -179.93  30.0  1
 AUL  Var_30    PB   O3A  PA   O5'  -123.86  30.0  3
 AUL  Var_31    O1B  PB   O3A  PA     50.63  30.0  1
 AUL  Var_32    O3B  PB   O3A  PA    -73.68  30.0  1
 AUL  Var_33    O2B  PB   O3A  PA    179.04  30.0  1
 AUL  Var_34    PB   O3A  PA   O1A   134.75  30.0  3
 AUL  Var_35    PB   O3A  PA   O2A     4.65  30.0  3
 AUL  Var_36    PG   O3B  PB   O3A   151.70  30.0  1
 AUL  Var_37    O3G  PG   O3B  PB     45.41  30.0  1
 AUL  Var_38    O1G  PG   O3B  PB    -84.66  30.0  1
 AUL  Var_39    O2G  PG   O3B  PB    173.35  30.0  1
 AUL  Var_40    PG   O3B  PB   O1B    24.41  30.0  1
 AUL  Var_41    PG   O3B  PB   O2B  -107.54  30.0  1
 AUL  Var_42    H1   C37  C35  O36   171.56  30.0  3
 AUL  Var_43    H2   C37  C35  O36   -72.38  30.0  3
 AUL  Var_44    H22  C33  N34  C35   151.55  30.0  1
 AUL  Var_45    H21  C33  N34  C35    36.35  30.0  1
 AUL  Var_46    H3   C38  C37  C35   -53.82  30.0  2
 AUL  Var_47    H4   C38  C37  C35    62.04  30.0  2
 AUL  Var_48    H6   C39  C38  C37    56.27  30.0  3
 AUL  Var_49    H5   C39  C38  C37   171.07  30.0  3
 AUL  Var_50    H8   C40  C39  C38   -54.92  30.0  3
 AUL  Var_51    H7   C40  C39  C38    60.83  30.0  3
 AUL  Var_52    H1   C37  C38  C39    60.43  30.0  3
 AUL  Var_53    H2   C37  C38  C39   -56.51  30.0  3
 AUL  Var_54    H10  C41  C40  C39  -171.90  30.0  3
 AUL  Var_55    H9   C41  C40  C39   -56.70  30.0  3
 AUL  Var_56    H3   C38  C39  C40   171.81  30.0  1
 AUL  Var_57    H4   C38  C39  C40    56.02  30.0  1
 AUL  Var_58    H12  C42  C41  C40   -60.90  30.0  3
 AUL  Var_59    H11  C42  C41  C40    55.08  30.0  3
 AUL  Var_60    H6   C39  C40  C41    59.47  30.0  2
 AUL  Var_61    H5   C39  C40  C41   -56.19  30.0  2
 AUL  Var_62    H13  C43  C42  C41   -54.11  30.0  3
 AUL  Var_63    H14  C43  C42  C41    61.07  30.0  3
 AUL  Var_64    H8   C40  C41  C42   -56.12  30.0  1
 AUL  Var_65    H7   C40  C41  C42  -171.35  30.0  1
 AUL  Var_66    H16  C44  C43  C42    56.41  30.0  3
 AUL  Var_67    H15  C44  C43  C42   172.82  30.0  3
 AUL  Var_68    H10  C41  C42  C43    54.69  30.0  1
 AUL  Var_69    H9   C41  C42  C43   -60.46  30.0  1
 AUL  Var_70    H18  C45  C44  C43   -54.48  30.0  1
 AUL  Var_71    H17  C45  C44  C43    62.05  30.0  1
 AUL  Var_72    H12  C42  C43  C44    61.77  30.0  2
 AUL  Var_73    H11  C42  C43  C44   -54.17  30.0  2
 AUL  Var_74    H13  C43  C44  C45   172.04  30.0  1
 AUL  Var_75    H14  C43  C44  C45    56.94  30.0  1
 AUL  Var_76    H16  C44  C45  O46    61.24  30.0  3
 AUL  Var_77    H15  C44  C45  O46   -54.83  30.0  3
 AUL  Var_78    H23  C32  C33  N34    52.16  30.0  1
 AUL  Var_79    H24  C32  C33  N34   -64.37  30.0  1
 AUL  Var_80    H1   C37  C35  N34    -8.73  30.0  3
 AUL  Var_81    H2   C37  C35  N34   107.33  30.0  3
 AUL  Var_82    H25  C31  C32  C33   -61.85  30.0  1
 AUL  Var_83    H26  C31  C32  C33  -176.99  30.0  1
 AUL  Var_84    H37  C30  C31  C32   -68.53  30.0  3
 AUL  Var_85    H20  N34  C33  C32    87.42  30.0  3
 AUL  Var_86    H22  C33  C32  C31   -66.37  30.0  3
 AUL  Var_87    H21  C33  C32  C31    51.30  30.0  3
 AUL  Var_88    H23  C32  C31  C30  -179.07  30.0  3
 AUL  Var_89    H24  C32  C31  C30   -62.84  30.0  3
 AUL  Var_90    H25  C31  C30  C29  -127.18  30.0  2
 AUL  Var_91    H26  C31  C30  C29   -10.88  30.0  2
 AUL  Var_92    H35  C5'  O5'  PA     -5.94  30.0  2
 AUL  Var_93    H36  C5'  O5'  PA    111.84  30.0  2

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
 AUL  chir_01  C1'  O4'  C2'  N1   positiv
 AUL  chir_02  C4'  O4'  C3'  C5'  negativ
 AUL  chir_03  C3'  O3'  C4'  C2'  positiv
 AUL  chir_04  PA   O3A  O5'  O1A  both
 AUL  chir_05  PB   O2B  O3B  O1B  both

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
 AUL  plan-1  O36  0.020
 AUL  plan-1  C35  0.020
 AUL  plan-1  C37  0.020
 AUL  plan-1  N34  0.020
 AUL  plan-1  C33  0.020
 AUL  plan-1  H20  0.020
 AUL  plan-2  C5   0.020
 AUL  plan-2  C6   0.020
 AUL  plan-2  N1   0.020
 AUL  plan-2  C2   0.020
 AUL  plan-2  O2   0.020
 AUL  plan-2  N3   0.020
 AUL  plan-2  C4   0.020
 AUL  plan-2  O4   0.020
 AUL  plan-2  C1'  0.020
 AUL  plan-2  H28  0.020
 AUL  plan-3  C31  0.020
 AUL  plan-3  C30  0.020
 AUL  plan-3  C29  0.020
 AUL  plan-3  C5   0.020
 AUL  plan-3  H37  0.020
 AUL  plan-3  H5M  0.020

