# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 10:58:36 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[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
 4U2  4U2  (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose  saccharide  87  46  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4U2
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
 4U2  C4   C  CH1    0  -0.027  -0.1409   3.4100  -0.5423
 4U2  C5   C  CH1    0  -0.011   1.2409   3.1716  -1.1535
 4U2  C6   C  CH2    0  -0.164   1.9566   4.4697  -1.4537
 4U2  C3   C  CH1    0   0.029  -0.7914   2.0630  -0.2155
 4U2  CBT  C  CH3    0  -0.782   9.3257  -0.3718   1.8648
 4U2  CBR  C  C      0   0.526   8.2534  -0.3977   0.8050
 4U2  OBS  O  O      0  -0.495   8.5067  -0.2026  -0.3735
 4U2  NBO  N  NH1    0  -0.647   7.0084  -0.6467   1.2647
 4U2  CBI  C  CH1    0  -0.175   5.8494  -0.8223   0.4271
 4U2  CBH  C  CH1    0   0.029   4.6923   0.0288   0.9612
 4U2  OBP  O  OH1    0  -0.649   4.9952   1.3944   0.9053
 4U2  CBJ  C  CH1    0   0.309   5.4308  -2.2887   0.3513
 4U2  OBN  O  OH1    0  -0.649   6.4416  -3.0133  -0.2362
 4U2  OBK  O  O2     0  -0.494   4.2765  -2.3949  -0.4449
 4U2  CBL  C  CH1    0  -0.004   3.1517  -1.7377   0.0997
 4U2  CBM  C  CH2    0  -0.186   1.9541  -2.0967  -0.7569
 4U2  OBQ  O  OH1    0  -0.703   1.7416  -3.4817  -0.6903
 4U2  CBG  C  CH1    0   0.022   3.4272  -0.2272   0.1548
 4U2  O1   O  O2     0  -0.516   2.3573   0.4427   0.7929
 4U2  C1   C  CH1    0   0.278   1.4909   1.1520  -0.0196
 4U2  C2   C  CH1    0   0.002   0.1480   1.2863   0.7088
 4U2  O2   O  OH1    0  -0.629  -0.3874   0.0275   1.0043
 4U2  O5   O  O2     0  -0.478   2.0516   2.4025  -0.2869
 4U2  O6   O  OH1    0  -0.668   3.1175   4.1984  -2.2019
 4U2  O4   O  OH1    0  -0.679  -0.0571   4.1750   0.6433
 4U2  O3   O  O2     0  -0.529  -2.0462   2.2678   0.3919
 4U2  CAA  C  CT     0   0.420  -3.1883   1.6975  -0.1739
 4U2  CBA  C  C      0   0.392  -3.5110   2.2360  -1.6059
 4U2  OBC  O  OC    -1  -0.584  -4.4949   1.7098  -2.1626
 4U2  OBB  O  O      0  -0.577  -2.8155   3.1585  -2.0620
 4U2  OAB  O  O2     0  -0.498  -2.9739   0.3063  -0.1904
 4U2  CAF  C  CH2    0  -0.557  -4.3234   2.0516   0.7929
 4U2  CAE  C  CH1    0   0.052  -5.5628   1.1834   0.6232
 4U2  OAH  O  OH1    0  -0.671  -6.4847   1.4000   1.6726
 4U2  CAD  C  CH1    0  -0.157  -5.1563  -0.2822   0.6722
 4U2  NAI  N  NH1    0  -0.620  -6.3179  -1.1214   0.4638
 4U2  CBD  C  C      0   0.544  -6.5759  -2.2424   1.1462
 4U2  OBE  O  O      0  -0.529  -5.7949  -2.7222   1.9708
 4U2  CBF  C  CH3    0  -0.771  -7.8986  -2.9007   0.8609
 4U2  CAC  C  CH1    0   0.105  -4.0526  -0.5742  -0.3607
 4U2  CAJ  C  CH1    0  -0.019  -3.5153  -2.0051  -0.2189
 4U2  OAV  O  OH1    0  -0.697  -3.1476  -2.3290   1.0987
 4U2  CAW  C  CH1    0  -0.026  -2.3078  -2.2676  -1.1304
 4U2  OAZ  O  OH1    0  -0.661  -2.5791  -1.8862  -2.4591
 4U2  CAX  C  CH2    0  -0.166  -1.8966  -3.7321  -1.0503
 4U2  OAY  O  OH1    0  -0.675  -0.7517  -3.9438  -1.8642
 4U2  H1   H  HCH1   0   0.255  -0.7689   3.9039  -1.2864
 4U2  H2   H  HCH1   0   0.213   1.0928   2.6340  -2.1062
 4U2  H3   H  HCH2   0   0.199   1.2606   5.1145  -2.0079
 4U2  H4   H  HCH2   0   0.200   2.1926   4.9820  -0.5132
 4U2  H5   H  HCH1   0   0.229  -0.8850   1.5043  -1.1545
 4U2  H6   H  HCH3   0   0.266   9.9364   0.5219   1.7468
 4U2  H7   H  HCH3   0   0.250   8.9352  -0.3951   2.8804
 4U2  H8   H  HCH3   0   0.270   9.9805  -1.2338   1.7320
 4U2  H9   H  HNH1   0   0.402   6.9028  -0.8540   2.2464
 4U2  H10  H  HCH1   0   0.274   6.1032  -0.4849  -0.5811
 4U2  H12  H  HOH1   0   0.449   5.7685   1.5477   1.4587
 4U2  H13  H  HCH1   0   0.187   5.2038  -2.6579   1.3680
 4U2  H14  H  HOH1   0   0.466   6.3245  -3.9476  -0.0339
 4U2  H16  H  HCH2   0   0.208   1.0837  -1.5444  -0.3890
 4U2  H17  H  HCH2   0   0.188   2.1379  -1.7549  -1.7870
 4U2  H18  H  HOH1   0   0.457   0.8732  -3.6618  -1.0927
 4U2  H19  H  HCH1   0   0.241   3.5748   0.1497  -0.8666
 4U2  H20  H  HCH1   0   0.178   1.3178   0.6173  -0.9738
 4U2  H21  H  HCH1   0   0.213   0.3147   1.8678   1.6279
 4U2  H22  H  HOH1   0   0.443   0.1962  -0.3960   1.6420
 4U2  H23  H  HOH1   0   0.455   3.5848   5.0279  -2.3337
 4U2  H24  H  HOH1   0   0.456  -0.1773   5.1009   0.4189
 4U2  H26  H  HCH2   0   0.237  -3.9510   1.9146   1.8138
 4U2  H27  H  HCH2   0   0.248  -4.5901   3.1078   0.6851
 4U2  H28  H  HCH1   0   0.221  -6.0260   1.3943  -0.3466
 4U2  H29  H  HOH1   0   0.451  -6.8318   2.2930   1.5837
 4U2  H30  H  HCH1   0   0.251  -4.7728  -0.4792   1.6773
 4U2  H31  H  HNH1   0   0.402  -7.0019  -0.8066  -0.2064
 4U2  H32  H  HCH3   0   0.267  -7.7356  -3.9404   0.5794
 4U2  H33  H  HCH3   0   0.271  -8.4996  -2.9005   1.7706
 4U2  H34  H  HCH3   0   0.252  -8.4687  -2.4105   0.0746
 4U2  H35  H  HCH1   0   0.212  -4.4880  -0.4795  -1.3602
 4U2  H36  H  HCH1   0   0.199  -4.3281  -2.6663  -0.5651
 4U2  H37  H  HOH1   0   0.453  -3.9699  -2.5139   1.5822
 4U2  H38  H  HCH1   0   0.265  -1.4785  -1.6393  -0.7946
 4U2  H39  H  HOH1   0   0.437  -3.2936  -2.4374  -2.7969
 4U2  H40  H  HCH2   0   0.216  -1.6936  -4.0075  -0.0122
 4U2  H41  H  HCH2   0   0.208  -2.7267  -4.3611  -1.3982
 4U2  H42  H  HOH1   0   0.468  -0.7012  -4.8813  -2.0749
 4U2  H11  H  HCH1   0   0.211   4.4918  -0.2875   1.9996
 4U2  H15  H  HCH1   0   0.220   2.9665  -2.0901   1.1285

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
 4U2  OBB  CBA  deloc   1.242  0.020  1.242
 4U2  CBA  OBC  deloc   1.247  0.020  1.247
 4U2  CBA  CAA  single  1.564  0.020  1.564
 4U2  O4   C4   single  1.413  0.020  1.413
 4U2  OAH  CAE  single  1.413  0.020  1.413
 4U2  CAF  CAE  single  1.523  0.020  1.523
 4U2  CAF  CAA  single  1.532  0.020  1.532
 4U2  CAE  CAD  single  1.522  0.020  1.522
 4U2  CAA  O3   single  1.396  0.020  1.396
 4U2  CAA  OAB  single  1.408  0.020  1.408
 4U2  O3   C3   single  1.409  0.020  1.409
 4U2  C4   C3   single  1.531  0.020  1.531
 4U2  C4   C5   single  1.530  0.020  1.530
 4U2  OAB  CAC  single  1.403  0.020  1.403
 4U2  CAD  CAC  single  1.540  0.020  1.540
 4U2  CAD  NAI  single  1.448  0.020  1.448
 4U2  CAC  CAJ  single  1.535  0.020  1.535
 4U2  NAI  CBD  single  1.338  0.020  1.338
 4U2  OAZ  CAW  single  1.409  0.020  1.409
 4U2  C3   C2   single  1.530  0.020  1.530
 4U2  C6   C5   single  1.512  0.020  1.512
 4U2  C6   O6   single  1.408  0.020  1.408
 4U2  CBF  CBD  single  1.505  0.020  1.505
 4U2  C2   O2   single  1.399  0.020  1.399
 4U2  C2   C1   single  1.534  0.020  1.534
 4U2  C5   O5   single  1.414  0.020  1.414
 4U2  CBD  OBE  double  1.233  0.020  1.233
 4U2  CAW  CAJ  single  1.536  0.020  1.536
 4U2  CAW  CAX  single  1.523  0.020  1.523
 4U2  O5   C1   single  1.396  0.020  1.396
 4U2  CAJ  OAV  single  1.406  0.020  1.406
 4U2  C1   O1   single  1.383  0.020  1.383
 4U2  OBP  CBH  single  1.400  0.020  1.400
 4U2  O1   CBG  single  1.414  0.020  1.414
 4U2  OAY  CAX  single  1.421  0.020  1.421
 4U2  CBH  CBG  single  1.522  0.020  1.522
 4U2  CBH  CBI  single  1.532  0.020  1.532
 4U2  CBG  CBL  single  1.536  0.020  1.536
 4U2  OBS  CBR  double  1.221  0.020  1.221
 4U2  NBO  CBR  single  1.350  0.020  1.350
 4U2  NBO  CBI  single  1.441  0.020  1.441
 4U2  CBR  CBT  single  1.508  0.020  1.508
 4U2  CBI  CBJ  single  1.527  0.020  1.527
 4U2  CBL  CBM  single  1.515  0.020  1.515
 4U2  CBL  OBK  single  1.412  0.020  1.412
 4U2  CBJ  OBK  single  1.406  0.020  1.406
 4U2  CBJ  OBN  single  1.375  0.020  1.375
 4U2  CBM  OBQ  single  1.403  0.020  1.403
 4U2  C4   H1   single  0.970  0.020  1.090
 4U2  C5   H2   single  0.970  0.020  1.090
 4U2  C6   H3   single  0.970  0.020  1.090
 4U2  C6   H4   single  0.970  0.020  1.090
 4U2  C3   H5   single  0.970  0.020  1.090
 4U2  CBT  H6   single  0.970  0.020  1.090
 4U2  CBT  H7   single  0.970  0.020  1.090
 4U2  CBT  H8   single  0.970  0.020  1.090
 4U2  NBO  H9   single  0.860  0.020  1.020
 4U2  CBI  H10  single  0.970  0.020  1.090
 4U2  CBH  H11  single  0.970  0.020  1.090
 4U2  OBP  H12  single  0.850  0.020  0.980
 4U2  CBJ  H13  single  0.970  0.020  1.090
 4U2  OBN  H14  single  0.850  0.020  0.980
 4U2  CBL  H15  single  0.970  0.020  1.090
 4U2  CBM  H16  single  0.970  0.020  1.090
 4U2  CBM  H17  single  0.970  0.020  1.090
 4U2  OBQ  H18  single  0.850  0.020  0.980
 4U2  CBG  H19  single  0.970  0.020  1.090
 4U2  C1   H20  single  0.970  0.020  1.090
 4U2  C2   H21  single  0.970  0.020  1.090
 4U2  O2   H22  single  0.850  0.020  0.980
 4U2  O6   H23  single  0.850  0.020  0.980
 4U2  O4   H24  single  0.850  0.020  0.980
 4U2  CAF  H26  single  0.970  0.020  1.090
 4U2  CAF  H27  single  0.970  0.020  1.090
 4U2  CAE  H28  single  0.970  0.020  1.090
 4U2  OAH  H29  single  0.850  0.020  0.980
 4U2  CAD  H30  single  0.970  0.020  1.090
 4U2  NAI  H31  single  0.860  0.020  1.020
 4U2  CBF  H32  single  0.970  0.020  1.090
 4U2  CBF  H33  single  0.970  0.020  1.090
 4U2  CBF  H34  single  0.970  0.020  1.090
 4U2  CAC  H35  single  0.970  0.020  1.090
 4U2  CAJ  H36  single  0.970  0.020  1.090
 4U2  OAV  H37  single  0.850  0.020  0.980
 4U2  CAW  H38  single  0.970  0.020  1.090
 4U2  OAZ  H39  single  0.850  0.020  0.980
 4U2  CAX  H40  single  0.970  0.020  1.090
 4U2  CAX  H41  single  0.970  0.020  1.090
 4U2  OAY  H42  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
 4U2  H1   C4   O4   111.16  3.000
 4U2  H1   C4   C3   107.40  3.000
 4U2  O4   C4   C3   108.80  3.000
 4U2  H1   C4   C5   108.53  3.000
 4U2  C3   C4   C5   109.38  3.000
 4U2  O4   C4   C5   111.47  3.000
 4U2  H2   C5   O5   109.94  3.000
 4U2  H2   C5   C6   108.06  3.000
 4U2  O5   C5   C6   108.49  3.000
 4U2  H2   C5   C4   107.43  3.000
 4U2  O5   C5   C4   110.97  3.000
 4U2  C6   C5   C4   111.90  3.000
 4U2  H4   C6   H3   107.15  3.000
 4U2  H4   C6   O6   111.61  3.000
 4U2  H3   C6   O6   111.56  3.000
 4U2  H4   C6   C5   109.42  3.000
 4U2  H3   C6   C5   107.70  3.000
 4U2  O6   C6   C5   109.29  3.000
 4U2  H5   C3   O3   111.54  3.000
 4U2  H5   C3   C2   108.13  3.000
 4U2  O3   C3   C2   111.11  3.000
 4U2  H5   C3   C4   107.57  3.000
 4U2  C2   C3   C4   108.35  3.000
 4U2  O3   C3   C4   110.02  3.000
 4U2  H8   CBT  H7   108.19  3.000
 4U2  H8   CBT  H6   107.38  3.000
 4U2  H7   CBT  H6   108.66  3.000
 4U2  H8   CBT  CBR  109.14  3.000
 4U2  H7   CBT  CBR  113.60  3.000
 4U2  H6   CBT  CBR  109.68  3.000
 4U2  NBO  CBR  OBS  123.31  3.000
 4U2  NBO  CBR  CBT  114.81  3.000
 4U2  OBS  CBR  CBT  121.88  3.000
 4U2  H9   NBO  CBI  117.16  3.000
 4U2  H9   NBO  CBR  117.75  3.000
 4U2  CBI  NBO  CBR  124.49  3.000
 4U2  H10  CBI  CBJ  108.32  3.000
 4U2  H10  CBI  CBH  108.99  3.000
 4U2  CBJ  CBI  CBH  110.11  3.000
 4U2  H10  CBI  NBO  108.16  3.000
 4U2  CBJ  CBI  NBO  111.50  3.000
 4U2  CBH  CBI  NBO  109.70  3.000
 4U2  H11  CBH  CBG  107.41  3.000
 4U2  H11  CBH  OBP  110.88  3.000
 4U2  CBG  CBH  OBP  108.83  3.000
 4U2  H11  CBH  CBI  107.81  3.000
 4U2  CBG  CBH  CBI  110.46  3.000
 4U2  OBP  CBH  CBI  111.38  3.000
 4U2  H12  OBP  CBH  107.82  3.000
 4U2  H13  CBJ  OBK  109.09  3.000
 4U2  H13  CBJ  OBN  111.58  3.000
 4U2  OBK  CBJ  OBN  108.76  3.000
 4U2  H13  CBJ  CBI  109.36  3.000
 4U2  OBN  CBJ  CBI  109.01  3.000
 4U2  OBK  CBJ  CBI  109.00  3.000
 4U2  H14  OBN  CBJ  109.39  3.000
 4U2  CBL  OBK  CBJ  113.60  3.000
 4U2  H15  CBL  CBG  108.10  3.000
 4U2  H15  CBL  CBM  108.59  3.000
 4U2  CBG  CBL  CBM  113.26  3.000
 4U2  H15  CBL  OBK  110.17  3.000
 4U2  CBM  CBL  OBK  107.54  3.000
 4U2  CBG  CBL  OBK  109.18  3.000
 4U2  H17  CBM  H16  106.89  3.000
 4U2  H17  CBM  OBQ  112.10  3.000
 4U2  H16  CBM  OBQ  111.21  3.000
 4U2  H17  CBM  CBL  108.87  3.000
 4U2  H16  CBM  CBL  108.60  3.000
 4U2  OBQ  CBM  CBL  109.07  3.000
 4U2  H18  OBQ  CBM  107.34  3.000
 4U2  H19  CBG  O1   111.01  3.000
 4U2  H19  CBG  CBL  109.14  3.000
 4U2  O1   CBG  CBL  110.26  3.000
 4U2  H19  CBG  CBH  108.86  3.000
 4U2  CBL  CBG  CBH  109.48  3.000
 4U2  O1   CBG  CBH  108.06  3.000
 4U2  C1   O1   CBG  116.84  3.000
 4U2  H20  C1   O5   109.29  3.000
 4U2  H20  C1   C2   108.34  3.000
 4U2  O5   C1   C2   111.36  3.000
 4U2  H20  C1   O1   110.88  3.000
 4U2  O5   C1   O1   108.67  3.000
 4U2  C2   C1   O1   108.32  3.000
 4U2  H21  C2   O2   110.91  3.000
 4U2  H21  C2   C1   108.08  3.000
 4U2  O2   C2   C1   110.89  3.000
 4U2  H21  C2   C3   109.24  3.000
 4U2  C1   C2   C3   107.17  3.000
 4U2  O2   C2   C3   110.45  3.000
 4U2  H22  O2   C2   107.68  3.000
 4U2  C1   O5   C5   111.97  3.000
 4U2  H23  O6   C6   107.91  3.000
 4U2  H24  O4   C4   108.57  3.000
 4U2  CAA  O3   C3   119.62  3.000
 4U2  CAF  CAA  OAB  110.40  3.000
 4U2  OAB  CAA  CBA  111.17  3.000
 4U2  CAF  CAA  CBA  110.21  3.000
 4U2  OAB  CAA  O3   106.48  3.000
 4U2  CAF  CAA  O3   104.82  3.000
 4U2  CBA  CAA  O3   113.53  3.000
 4U2  OBB  CBA  OBC  126.25  3.000
 4U2  OBC  CBA  CAA  115.24  3.000
 4U2  OBB  CBA  CAA  118.46  3.000
 4U2  CAC  OAB  CAA  120.30  3.000
 4U2  H27  CAF  H26  107.18  3.000
 4U2  H27  CAF  CAE  109.93  3.000
 4U2  H26  CAF  CAE  108.01  3.000
 4U2  H27  CAF  CAA  109.96  3.000
 4U2  H26  CAF  CAA  107.90  3.000
 4U2  CAE  CAF  CAA  113.63  3.000
 4U2  H28  CAE  CAD  109.08  3.000
 4U2  H28  CAE  OAH  110.61  3.000
 4U2  CAD  CAE  OAH  107.33  3.000
 4U2  H28  CAE  CAF  109.46  3.000
 4U2  CAD  CAE  CAF  109.16  3.000
 4U2  OAH  CAE  CAF  111.15  3.000
 4U2  H29  OAH  CAE  107.99  3.000
 4U2  H30  CAD  CAC  109.33  3.000
 4U2  H30  CAD  NAI  108.01  3.000
 4U2  CAC  CAD  NAI  111.63  3.000
 4U2  H30  CAD  CAE  107.26  3.000
 4U2  NAI  CAD  CAE  109.83  3.000
 4U2  CAC  CAD  CAE  110.64  3.000
 4U2  H31  NAI  CBD  118.03  3.000
 4U2  H31  NAI  CAD  117.33  3.000
 4U2  CBD  NAI  CAD  124.54  3.000
 4U2  CBF  CBD  OBE  120.89  3.000
 4U2  OBE  CBD  NAI  123.04  3.000
 4U2  CBF  CBD  NAI  116.07  3.000
 4U2  H34  CBF  H33  108.31  3.000
 4U2  H34  CBF  H32  108.76  3.000
 4U2  H33  CBF  H32  107.36  3.000
 4U2  H34  CBF  CBD  113.61  3.000
 4U2  H33  CBF  CBD  109.04  3.000
 4U2  H32  CBF  CBD  109.57  3.000
 4U2  H35  CAC  CAJ  107.72  3.000
 4U2  H35  CAC  CAD  108.12  3.000
 4U2  CAJ  CAC  CAD  111.45  3.000
 4U2  H35  CAC  OAB  111.26  3.000
 4U2  CAJ  CAC  OAB  107.74  3.000
 4U2  CAD  CAC  OAB  110.53  3.000
 4U2  H36  CAJ  CAW  106.88  3.000
 4U2  H36  CAJ  OAV  110.41  3.000
 4U2  CAW  CAJ  OAV  108.13  3.000
 4U2  H36  CAJ  CAC  105.77  3.000
 4U2  OAV  CAJ  CAC  113.14  3.000
 4U2  CAW  CAJ  CAC  112.32  3.000
 4U2  H37  OAV  CAJ  106.79  3.000
 4U2  H38  CAW  CAX  109.37  3.000
 4U2  H38  CAW  OAZ  106.27  3.000
 4U2  CAX  CAW  OAZ  111.22  3.000
 4U2  H38  CAW  CAJ  108.41  3.000
 4U2  CAX  CAW  CAJ  110.21  3.000
 4U2  OAZ  CAW  CAJ  111.23  3.000
 4U2  H39  OAZ  CAW  108.57  3.000
 4U2  H41  CAX  H40  107.27  3.000
 4U2  H41  CAX  OAY  110.02  3.000
 4U2  H40  CAX  OAY  110.92  3.000
 4U2  H41  CAX  CAW  109.27  3.000
 4U2  H40  CAX  CAW  110.02  3.000
 4U2  OAY  CAX  CAW  109.31  3.000
 4U2  H42  OAY  CAX  108.24  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
 4U2  CONST_01  CBI  NBO  CBR  CBT  180.00   0.0  0
 4U2  CONST_02  CBI  NBO  CBR  OBS    0.00   0.0  0
 4U2  CONST_03  CBF  CBD  NAI  CAD  180.00   0.0  0
 4U2  CONST_04  OBE  CBD  NAI  CAD    0.00   0.0  0
 4U2  CONST_05  H9   NBO  CBR  CBT    0.00   0.0  0
 4U2  CONST_06  H31  NAI  CBD  OBE  180.00   0.0  0
 4U2  Var_01    H6   CBT  CBR  OBS   48.49  30.0  3
 4U2  Var_02    H32  CBF  CBD  NAI  125.54  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
 4U2  chir_01  C4   O4   C3   C5   positiv
 4U2  chir_02  C5   O5   C4   C6   negativ
 4U2  chir_03  C3   O3   C4   C2   negativ
 4U2  chir_04  CBI  NBO  CBH  CBJ  positiv
 4U2  chir_05  CBH  OBP  CBI  CBG  positiv
 4U2  chir_06  CBJ  OBN  OBK  CBI  positiv
 4U2  chir_07  CBL  OBK  CBG  CBM  negativ
 4U2  chir_08  CBG  O1   CBH  CBL  negativ
 4U2  chir_09  C1   O1   O5   C2   positiv
 4U2  chir_10  C2   O2   C1   C3   negativ
 4U2  chir_11  CAA  OAB  CBA  CAF  negativ
 4U2  chir_12  CAE  OAH  CAD  CAF  positiv
 4U2  chir_13  CAD  NAI  CAC  CAE  negativ
 4U2  chir_14  CAC  OAB  CAJ  CAD  negativ
 4U2  chir_15  CAJ  OAV  CAW  CAC  positiv
 4U2  chir_16  CAW  OAZ  CAJ  CAX  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
 4U2  plan-1  CBT  0.020
 4U2  plan-1  CBR  0.020
 4U2  plan-1  OBS  0.020
 4U2  plan-1  NBO  0.020
 4U2  plan-1  CBI  0.020
 4U2  plan-1  H9   0.020
 4U2  plan-2  CAD  0.020
 4U2  plan-2  NAI  0.020
 4U2  plan-2  CBD  0.020
 4U2  plan-2  OBE  0.020
 4U2  plan-2  CBF  0.020
 4U2  plan-2  H31  0.020
 4U2  plan-3  CAA  0.020
 4U2  plan-3  CBA  0.020
 4U2  plan-3  OBC  0.020
 4U2  plan-3  OBB  0.020

