# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 15:41:21 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: propyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(CC(=O)c4cccc(O)c4)nn3)[C@H]2O)[C@H](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
 2XU  2XU  'propyl 2-(acetylamino)-2-deoxy-4-O-[3-O-({1-[2-(3-hydroxyphenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methyl)-beta-D-galactopyranosyl]-beta-D-glucopyranoside'  ligand  85  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XU
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
 2XU  C8   C  CH3   0  -0.785    9.1741   2.9233   1.3551
 2XU  C7   C  C     0   0.521    8.1402   2.3960   0.3924
 2XU  O7   O  O     0  -0.491    8.1347   2.6973  -0.7899
 2XU  N2   N  NH1   0  -0.643    7.2330   1.5614   0.9491
 2XU  C2   C  CH1   0  -0.180    6.2736   0.7923   0.1988
 2XU  C3   C  CH1   0   0.031    4.8947   0.8920   0.8599
 2XU  O3   O  OH1   0  -0.649    4.4111   2.2053   0.8351
 2XU  C1   C  CH1   0   0.346    6.6953  -0.6717   0.0936
 2XU  O1   O  O2    0  -0.486    7.8835  -0.7464  -0.5863
 2XU  CBC  C  CH2   0  -0.138    8.5859  -1.9725  -0.4562
 2XU  CBD  C  CH2   0  -0.463    9.9949  -1.7870  -0.9806
 2XU  CBE  C  CH3   0  -0.673   10.8019  -3.0731  -0.8697
 2XU  O5   O  O2    0  -0.493    5.7153  -1.3854  -0.6144
 2XU  C5   C  CH1   0  -0.008    4.4726  -1.4339   0.0512
 2XU  C6   C  CH2   0  -0.168    3.5769  -2.3829  -0.7176
 2XU  O6   O  OH1   0  -0.667    4.1689  -3.6593  -0.7125
 2XU  C4   C  CH1   0   0.021    3.8960  -0.0130   0.1508
 2XU  O4   O  O2    0  -0.515    2.7003  -0.0223   0.9084
 2XU  CBG  C  CH1   0   0.287    1.5187   0.1336   0.2090
 2XU  CBM  C  CH1   0  -0.015    0.3751  -0.3724   1.0925
 2XU  OBK  O  OH1   0  -0.655    0.5017  -1.7483   1.3456
 2XU  OBF  O  O2    0  -0.477    1.3485   1.4856  -0.0996
 2XU  CBI  C  CH1   0  -0.014    0.1800   1.7187  -0.8602
 2XU  CBL  C  CH2   0  -0.164    0.1537   3.1742  -1.2696
 2XU  OAJ  O  OH1   0  -0.666    1.2161   3.4202  -2.1577
 2XU  CBH  C  CH1   0  -0.010   -1.0654   1.3228  -0.0607
 2XU  OAO  O  OH1   0  -0.671   -1.2183   2.1047   1.0994
 2XU  CBN  C  CH1   0   0.026   -0.9363  -0.1407   0.3496
 2XU  OBJ  O  O2    0  -0.497   -2.0580  -0.4949   1.1151
 2XU  CBO  C  CH2   0  -0.195   -2.5082  -1.8215   0.9999
 2XU  CBP  C  CR5   0   0.119   -3.9935  -1.8122   1.1215
 2XU  CAX  C  CR15  0  -0.080   -4.8555  -0.7490   1.1573
 2XU  NBQ  N  N     0  -0.323   -4.7245  -2.9440   1.2128
 2XU  NBR  N  N     0  -0.099   -5.9725  -2.6386   1.2962
 2XU  N    N  NR5   0  -0.248   -6.0675  -1.3215   1.2771
 2XU  CA   C  CH2   0  -0.426   -7.3532  -0.6853   1.2856
 2XU  C    C  C     0   0.358   -7.8272  -0.3700  -0.1259
 2XU  O    O  O     0  -0.369   -7.1280  -0.6260  -1.0769
 2XU  CAF  C  CR6   0   0.003   -9.1593   0.2671  -0.2706
 2XU  CAD  C  CR16  0  -0.400   -9.5870   0.6117  -1.5531
 2XU  CAE  C  CR6   0   0.383  -10.8238   1.2126  -1.7389
 2XU  OAP  O  OH1   0  -0.627  -11.2834   1.5710  -2.9510
 2XU  CAC  C  CR16  0  -0.324  -11.6408   1.4670  -0.6359
 2XU  CAA  C  CR16  0  -0.223  -11.2131   1.1208   0.6335
 2XU  CAH  C  CR16  0  -0.319   -9.9756   0.5226   0.8284
 2XU  H1   H  HCH3  0   0.271   10.0434   2.2628   1.3437
 2XU  H2   H  HCH3  0   0.263    9.5031   3.9132   1.0476
 2XU  H3   H  HCH3  0   0.254    8.8109   2.9727   2.3806
 2XU  H4   H  HNH1  0   0.402    7.3623   1.3135   1.9190
 2XU  H5   H  HCH1  0   0.274    6.2150   1.2073  -0.8101
 2XU  H6   H  HCH1  0   0.212    4.9906   0.5276   1.8975
 2XU  H7   H  HOH1  0   0.450    5.0336   2.7573   1.3208
 2XU  H8   H  HCH1  0   0.180    6.7934  -1.1015   1.1104
 2XU  H9   H  HCH2  0   0.203    8.6157  -2.2772   0.5986
 2XU  H10  H  HCH2  0   0.209    8.0796  -2.7719  -1.0094
 2XU  H11  H  HCH2  0   0.227    9.9563  -1.4626  -2.0236
 2XU  H12  H  HCH2  0   0.225   10.4859  -0.9890  -0.4178
 2XU  H13  H  HCH3  0   0.236   11.8152  -2.9325  -1.2450
 2XU  H14  H  HCH3  0   0.222   10.8771  -3.4071   0.1665
 2XU  H15  H  HCH3  0   0.223   10.3463  -3.8809  -1.4448
 2XU  H16  H  HCH1  0   0.225    4.6051  -1.8251   1.0738
 2XU  H17  H  HCH2  0   0.206    2.5920  -2.4011  -0.2402
 2XU  H18  H  HCH2  0   0.200    3.4369  -2.0005  -1.7391
 2XU  H19  H  HOH1  0   0.457    3.5426  -4.2748  -1.1034
 2XU  H20  H  HCH1  0   0.246    3.7180   0.3766  -0.8608
 2XU  H21  H  HCH1  0   0.183    1.5310  -0.4599  -0.7255
 2XU  H22  H  HCH1  0   0.230    0.3730   0.2096   2.0247
 2XU  H23  H  HOH1  0   0.457    1.2224  -1.8793   1.9699
 2XU  H24  H  HCH1  0   0.221    0.1933   1.1030  -1.7755
 2XU  H25  H  HCH2  0   0.204   -0.8206   3.3723  -1.7366
 2XU  H26  H  HCH2  0   0.201    0.2181   3.8066  -0.3757
 2XU  H27  H  HOH1  0   0.456    1.1829   4.3470  -2.4104
 2XU  H28  H  HCH1  0   0.245   -1.9379   1.4118  -0.7208
 2XU  H29  H  HOH1  0   0.460   -1.7495   2.8765   0.8872
 2XU  H30  H  HCH1  0   0.232   -0.9104  -0.7347  -0.5777
 2XU  H31  H  HCH2  0   0.229   -2.2238  -2.2542   0.0325
 2XU  H32  H  HCH2  0   0.236   -2.0733  -2.4677   1.7695
 2XU  H33  H  HCR5  0   0.307   -4.7123   0.3169   1.1210
 2XU  H34  H  HCH2  0   0.323   -8.0586  -1.3492   1.7866
 2XU  H35  H  HCH2  0   0.321   -7.2972   0.2315   1.8748
 2XU  H36  H  HCR6  0   0.281   -8.9481   0.4124  -2.4057
 2XU  H37  H  HOH1  0   0.478  -10.6402   1.3548  -3.6358
 2XU  H38  H  HCR6  0   0.277  -12.6052   1.9377  -0.7808
 2XU  H39  H  HCR6  0   0.271  -11.8522   1.3205   1.4830
 2XU  H40  H  HCR6  0   0.268   -9.6712   0.2680   1.8339

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
 2XU  OAJ  CBL  single    1.406  0.020  1.406
 2XU  CBL  CBI  single    1.512  0.020  1.512
 2XU  OAO  CBH  single    1.407  0.020  1.407
 2XU  O7   C7   double    1.220  0.020  1.220
 2XU  O3   C3   single    1.400  0.020  1.400
 2XU  O    C    double    1.208  0.020  1.208
 2XU  C7   C8   single    1.508  0.020  1.508
 2XU  C7   N2   single    1.353  0.020  1.353
 2XU  CBI  CBH  single    1.532  0.020  1.532
 2XU  CBI  OBF  single    1.414  0.020  1.414
 2XU  CBH  CBN  single    1.525  0.020  1.525
 2XU  OBF  CBG  single    1.397  0.020  1.397
 2XU  N2   C2   single    1.441  0.020  1.441
 2XU  NBQ  NBR  aromatic  1.287  0.020  1.287
 2XU  NBQ  CBP  aromatic  1.350  0.020  1.350
 2XU  NBR  N    aromatic  1.321  0.020  1.321
 2XU  OAP  CAE  single    1.345  0.020  1.345
 2XU  CAD  CAE  aromatic  1.388  0.020  1.388
 2XU  CAD  CAF  aromatic  1.395  0.020  1.395
 2XU  C    CAF  single    1.484  0.020  1.484
 2XU  C    CA   single    1.522  0.020  1.522
 2XU  C3   C2   single    1.532  0.020  1.532
 2XU  C3   C4   single    1.523  0.020  1.523
 2XU  C2   C1   single    1.527  0.020  1.527
 2XU  CAE  CAC  aromatic  1.396  0.020  1.396
 2XU  CAF  CAH  aromatic  1.393  0.020  1.393
 2XU  CBP  CBO  single    1.490  0.020  1.490
 2XU  CBP  CAX  aromatic  1.369  0.020  1.369
 2XU  CBN  OBJ  single    1.403  0.020  1.403
 2XU  CBN  CBM  single    1.525  0.020  1.525
 2XU  CBG  CBM  single    1.531  0.020  1.531
 2XU  CBG  O4   single    1.382  0.020  1.382
 2XU  CBO  OBJ  single    1.406  0.020  1.406
 2XU  N    CA   single    1.435  0.020  1.435
 2XU  N    CAX  aromatic  1.346  0.020  1.346
 2XU  CBM  OBK  single    1.405  0.020  1.405
 2XU  O4   C4   single    1.416  0.020  1.416
 2XU  C4   C5   single    1.537  0.020  1.537
 2XU  CAC  CAA  aromatic  1.383  0.020  1.383
 2XU  CAH  CAA  aromatic  1.388  0.020  1.388
 2XU  C1   O1   single    1.371  0.020  1.371
 2XU  C1   O5   single    1.404  0.020  1.404
 2XU  O1   CBC  single    1.419  0.020  1.419
 2XU  C5   O5   single    1.411  0.020  1.411
 2XU  C5   C6   single    1.515  0.020  1.515
 2XU  CBE  CBD  single    1.522  0.020  1.522
 2XU  O6   C6   single    1.407  0.020  1.407
 2XU  CBD  CBC  single    1.515  0.020  1.515
 2XU  C8   H1   single    0.970  0.020  1.090
 2XU  C8   H2   single    0.970  0.020  1.090
 2XU  C8   H3   single    0.970  0.020  1.090
 2XU  N2   H4   single    0.860  0.020  1.020
 2XU  C2   H5   single    0.970  0.020  1.090
 2XU  C3   H6   single    0.970  0.020  1.090
 2XU  O3   H7   single    0.850  0.020  0.980
 2XU  C1   H8   single    0.970  0.020  1.090
 2XU  CBC  H9   single    0.970  0.020  1.090
 2XU  CBC  H10  single    0.970  0.020  1.090
 2XU  CBD  H11  single    0.970  0.020  1.090
 2XU  CBD  H12  single    0.970  0.020  1.090
 2XU  CBE  H13  single    0.970  0.020  1.090
 2XU  CBE  H14  single    0.970  0.020  1.090
 2XU  CBE  H15  single    0.970  0.020  1.090
 2XU  C5   H16  single    0.970  0.020  1.090
 2XU  C6   H17  single    0.970  0.020  1.090
 2XU  C6   H18  single    0.970  0.020  1.090
 2XU  O6   H19  single    0.850  0.020  0.980
 2XU  C4   H20  single    0.970  0.020  1.090
 2XU  CBG  H21  single    0.970  0.020  1.090
 2XU  CBM  H22  single    0.970  0.020  1.090
 2XU  OBK  H23  single    0.850  0.020  0.980
 2XU  CBI  H24  single    0.970  0.020  1.090
 2XU  CBL  H25  single    0.970  0.020  1.090
 2XU  CBL  H26  single    0.970  0.020  1.090
 2XU  OAJ  H27  single    0.850  0.020  0.980
 2XU  CBH  H28  single    0.970  0.020  1.090
 2XU  OAO  H29  single    0.850  0.020  0.980
 2XU  CBN  H30  single    0.970  0.020  1.090
 2XU  CBO  H31  single    0.970  0.020  1.090
 2XU  CBO  H32  single    0.970  0.020  1.090
 2XU  CAX  H33  single    0.930  0.020  1.080
 2XU  CA   H34  single    0.970  0.020  1.090
 2XU  CA   H35  single    0.970  0.020  1.090
 2XU  CAD  H36  single    0.930  0.020  1.080
 2XU  OAP  H37  single    0.850  0.020  0.980
 2XU  CAC  H38  single    0.930  0.020  1.080
 2XU  CAA  H39  single    0.930  0.020  1.080
 2XU  CAH  H40  single    0.930  0.020  1.080

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
 2XU  H3   C8   H2   109.02  3.000
 2XU  H3   C8   H1   107.63  3.000
 2XU  H2   C8   H1   107.87  3.000
 2XU  H3   C8   C7   112.86  3.000
 2XU  H2   C8   C7   110.19  3.000
 2XU  H1   C8   C7   109.13  3.000
 2XU  N2   C7   O7   123.24  3.000
 2XU  N2   C7   C8   114.38  3.000
 2XU  O7   C7   C8   122.37  3.000
 2XU  H4   N2   C2   117.04  3.000
 2XU  H4   N2   C7   117.46  3.000
 2XU  C2   N2   C7   124.18  3.000
 2XU  H5   C2   C1   108.39  3.000
 2XU  H5   C2   C3   109.00  3.000
 2XU  C1   C2   C3   109.91  3.000
 2XU  H5   C2   N2   108.29  3.000
 2XU  C1   C2   N2   111.33  3.000
 2XU  C3   C2   N2   109.87  3.000
 2XU  H6   C3   C4   107.37  3.000
 2XU  H6   C3   O3   110.88  3.000
 2XU  C4   C3   O3   108.83  3.000
 2XU  H6   C3   C2   107.81  3.000
 2XU  C4   C3   C2   110.52  3.000
 2XU  O3   C3   C2   111.37  3.000
 2XU  H7   O3   C3   107.78  3.000
 2XU  H8   C1   O5   109.11  3.000
 2XU  H8   C1   O1   110.93  3.000
 2XU  O5   C1   O1   109.09  3.000
 2XU  H8   C1   C2   109.45  3.000
 2XU  O5   C1   C2   109.22  3.000
 2XU  O1   C1   C2   109.01  3.000
 2XU  CBC  O1   C1   115.50  3.000
 2XU  H10  CBC  H9   107.15  3.000
 2XU  H10  CBC  CBD  110.14  3.000
 2XU  H9   CBC  CBD  109.95  3.000
 2XU  H10  CBC  O1   110.80  3.000
 2XU  H9   CBC  O1   109.95  3.000
 2XU  CBD  CBC  O1   108.84  3.000
 2XU  H12  CBD  H11  106.89  3.000
 2XU  H12  CBD  CBE  109.95  3.000
 2XU  H11  CBD  CBE  109.82  3.000
 2XU  H12  CBD  CBC  109.20  3.000
 2XU  H11  CBD  CBC  109.50  3.000
 2XU  CBE  CBD  CBC  111.37  3.000
 2XU  H15  CBE  H14  107.61  3.000
 2XU  H15  CBE  H13  107.59  3.000
 2XU  H14  CBE  H13  107.60  3.000
 2XU  H15  CBE  CBD  111.45  3.000
 2XU  H14  CBE  CBD  111.36  3.000
 2XU  H13  CBE  CBD  111.03  3.000
 2XU  C5   O5   C1   113.23  3.000
 2XU  H16  C5   C4   108.24  3.000
 2XU  H16  C5   C6   108.63  3.000
 2XU  C4   C5   C6   112.98  3.000
 2XU  H16  C5   O5   110.11  3.000
 2XU  C6   C5   O5   107.64  3.000
 2XU  C4   C5   O5   109.23  3.000
 2XU  H18  C6   H17  107.24  3.000
 2XU  H18  C6   O6   111.87  3.000
 2XU  H17  C6   O6   111.21  3.000
 2XU  H18  C6   C5   109.20  3.000
 2XU  H17  C6   C5   108.74  3.000
 2XU  O6   C6   C5   108.53  3.000
 2XU  H19  O6   C6   107.78  3.000
 2XU  H20  C4   O4   111.00  3.000
 2XU  H20  C4   C5   109.21  3.000
 2XU  O4   C4   C5   110.22  3.000
 2XU  H20  C4   C3   108.92  3.000
 2XU  C5   C4   C3   109.49  3.000
 2XU  O4   C4   C3   107.98  3.000
 2XU  CBG  O4   C4   116.79  3.000
 2XU  H21  CBG  OBF  109.49  3.000
 2XU  H21  CBG  CBM  108.55  3.000
 2XU  OBF  CBG  CBM  110.87  3.000
 2XU  H21  CBG  O4   110.93  3.000
 2XU  CBM  CBG  O4   108.02  3.000
 2XU  OBF  CBG  O4   108.97  3.000
 2XU  H22  CBM  CBN  109.34  3.000
 2XU  H22  CBM  OBK  111.47  3.000
 2XU  CBN  CBM  OBK  108.31  3.000
 2XU  H22  CBM  CBG  108.41  3.000
 2XU  OBK  CBM  CBG  111.12  3.000
 2XU  CBN  CBM  CBG  108.12  3.000
 2XU  H23  OBK  CBM  108.53  3.000
 2XU  CBI  OBF  CBG  112.28  3.000
 2XU  H24  CBI  CBH  107.37  3.000
 2XU  H24  CBI  CBL  108.23  3.000
 2XU  CBH  CBI  CBL  112.07  3.000
 2XU  H24  CBI  OBF  110.15  3.000
 2XU  CBH  CBI  OBF  110.40  3.000
 2XU  CBL  CBI  OBF  108.59  3.000
 2XU  H26  CBL  H25  107.13  3.000
 2XU  H26  CBL  OAJ  111.68  3.000
 2XU  H25  CBL  OAJ  111.72  3.000
 2XU  H26  CBL  CBI  109.47  3.000
 2XU  H25  CBL  CBI  107.71  3.000
 2XU  OAJ  CBL  CBI  109.04  3.000
 2XU  H27  OAJ  CBL  107.98  3.000
 2XU  H28  CBH  CBN  107.87  3.000
 2XU  H28  CBH  OAO  111.37  3.000
 2XU  CBN  CBH  OAO  108.69  3.000
 2XU  H28  CBH  CBI  108.15  3.000
 2XU  CBN  CBH  CBI  108.63  3.000
 2XU  OAO  CBH  CBI  112.02  3.000
 2XU  H29  OAO  CBH  108.93  3.000
 2XU  H30  CBN  OBJ  109.99  3.000
 2XU  H30  CBN  CBH  107.03  3.000
 2XU  OBJ  CBN  CBH  108.74  3.000
 2XU  H30  CBN  CBM  107.93  3.000
 2XU  OBJ  CBN  CBM  112.54  3.000
 2XU  CBH  CBN  CBM  110.46  3.000
 2XU  CBO  OBJ  CBN  116.71  3.000
 2XU  H32  CBO  H31  106.50  3.000
 2XU  H32  CBO  CBP  110.01  3.000
 2XU  H31  CBO  CBP  109.43  3.000
 2XU  H32  CBO  OBJ  111.85  3.000
 2XU  H31  CBO  OBJ  111.19  3.000
 2XU  CBP  CBO  OBJ  107.86  3.000
 2XU  NBQ  CBP  CAX  107.95  3.000
 2XU  CAX  CBP  CBO  129.37  3.000
 2XU  NBQ  CBP  CBO  122.67  3.000
 2XU  H33  CAX  N    122.98  3.000
 2XU  H33  CAX  CBP  133.20  3.000
 2XU  N    CAX  CBP  103.82  3.000
 2XU  NBR  NBQ  CBP  109.29  3.000
 2XU  N    NBR  NBQ  107.78  3.000
 2XU  CA   N    NBR  120.44  3.000
 2XU  CA   N    CAX  128.24  3.000
 2XU  NBR  N    CAX  111.15  3.000
 2XU  H35  CA   H34  107.25  3.000
 2XU  H35  CA   C    110.04  3.000
 2XU  H34  CA   C    110.53  3.000
 2XU  H35  CA   N    109.26  3.000
 2XU  H34  CA   N    108.21  3.000
 2XU  C    CA   N    111.44  3.000
 2XU  CAF  C    O    122.27  3.000
 2XU  CAF  C    CA   117.32  3.000
 2XU  O    C    CA   120.40  3.000
 2XU  CAH  CAF  CAD  120.02  3.000
 2XU  CAH  CAF  C    121.88  3.000
 2XU  CAD  CAF  C    118.10  3.000
 2XU  H36  CAD  CAE  119.98  3.000
 2XU  H36  CAD  CAF  119.80  3.000
 2XU  CAE  CAD  CAF  120.22  3.000
 2XU  CAC  CAE  OAP  117.62  3.000
 2XU  CAC  CAE  CAD  119.65  3.000
 2XU  OAP  CAE  CAD  122.73  3.000
 2XU  H37  OAP  CAE  110.63  3.000
 2XU  H38  CAC  CAA  120.46  3.000
 2XU  H38  CAC  CAE  119.64  3.000
 2XU  CAA  CAC  CAE  119.90  3.000
 2XU  H39  CAA  CAH  119.74  3.000
 2XU  H39  CAA  CAC  119.45  3.000
 2XU  CAH  CAA  CAC  120.81  3.000
 2XU  H40  CAH  CAA  118.89  3.000
 2XU  H40  CAH  CAF  121.72  3.000
 2XU  CAA  CAH  CAF  119.39  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
 2XU  CONST_01  N    NBR  NBQ  CBP     0.00   0.0  0
 2XU  CONST_02  NBR  N    CAX  CBP     0.00   0.0  0
 2XU  CONST_03  NBR  NBQ  CBP  CAX     0.00   0.0  0
 2XU  CONST_04  NBQ  NBR  N    CAX     0.00   0.0  0
 2XU  CONST_05  N    CAX  CBP  NBQ     0.00   0.0  0
 2XU  CONST_06  CAC  CAE  CAD  CAF     0.00   0.0  0
 2XU  CONST_07  CAC  CAA  CAH  CAF     0.00   0.0  0
 2XU  CONST_08  CAA  CAC  CAE  CAD     0.00   0.0  0
 2XU  CONST_09  CAA  CAH  CAF  CAD     0.00   0.0  0
 2XU  CONST_10  CAH  CAF  CAD  CAE     0.00   0.0  0
 2XU  CONST_11  CAH  CAA  CAC  CAE     0.00   0.0  0
 2XU  CONST_12  NBR  NBQ  CBP  CBO   180.00   0.0  0
 2XU  CONST_13  N    CAX  CBP  CBO   180.00   0.0  0
 2XU  CONST_14  CA   N    CAX  CBP   180.00   0.0  0
 2XU  CONST_15  CA   N    NBR  NBQ   180.00   0.0  0
 2XU  CONST_16  CAE  CAD  CAF  C     180.00   0.0  0
 2XU  CONST_17  CAA  CAH  CAF  C     180.00   0.0  0
 2XU  CONST_18  OAP  CAE  CAD  CAF   180.00   0.0  0
 2XU  CONST_19  CAA  CAC  CAE  OAP   180.00   0.0  0
 2XU  CONST_20  H33  CAX  CBP  NBQ   180.00   0.0  0
 2XU  CONST_21  H39  CAA  CAH  CAF   180.00   0.0  0
 2XU  CONST_22  H38  CAC  CAE  CAD   180.00   0.0  0
 2XU  CONST_23  H40  CAH  CAF  CAD   180.00   0.0  0
 2XU  CONST_24  H36  CAD  CAE  CAC   180.00   0.0  0
 2XU  CONST_25  C2   N2   C7   C8    180.00   0.0  0
 2XU  CONST_26  C2   N2   C7   O7      0.00   0.0  0
 2XU  CONST_27  H4   N2   C7   C8      0.00   0.0  0
 2XU  Var_01    CBP  CBO  OBJ  CBN  -145.61  30.0  1
 2XU  Var_02    NBQ  CBP  CBO  OBJ  -171.91  30.0  2
 2XU  Var_03    C    CA   N    CAX    80.82  30.0  2
 2XU  Var_04    CAF  C    CA   N     178.80  30.0  2
 2XU  Var_05    CAD  CAF  C    CA    177.50  30.0  2
 2XU  Var_06    CBD  CBC  O1   C1   -166.93  30.0  3
 2XU  Var_07    CBE  CBD  CBC  O1   -179.92  30.0  2
 2XU  Var_08    H1   C8   C7   O7    -87.66  30.0  3
 2XU  Var_09    H13  CBE  CBD  CBC  -179.79  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
 2XU  chir_01  C2   N2   C3   C1   positiv
 2XU  chir_02  C3   O3   C2   C4   positiv
 2XU  chir_03  C1   O5   O1   C2   negativ
 2XU  chir_04  C5   O5   C6   C4   positiv
 2XU  chir_05  C4   O4   C3   C5   negativ
 2XU  chir_06  CBG  O4   OBF  CBM  positiv
 2XU  chir_07  CBM  OBK  CBG  CBN  negativ
 2XU  chir_08  CBI  OBF  CBH  CBL  negativ
 2XU  chir_09  CBH  OAO  CBN  CBI  positiv
 2XU  chir_10  CBN  OBJ  CBH  CBM  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
 2XU  plan-1  CBO  0.020
 2XU  plan-1  CBP  0.020
 2XU  plan-1  CAX  0.020
 2XU  plan-1  NBQ  0.020
 2XU  plan-1  NBR  0.020
 2XU  plan-1  N    0.020
 2XU  plan-1  CA   0.020
 2XU  plan-1  H33  0.020
 2XU  plan-2  C8   0.020
 2XU  plan-2  C7   0.020
 2XU  plan-2  O7   0.020
 2XU  plan-2  N2   0.020
 2XU  plan-2  C2   0.020
 2XU  plan-2  H4   0.020
 2XU  plan-3  C    0.020
 2XU  plan-3  CAF  0.020
 2XU  plan-3  CAD  0.020
 2XU  plan-3  CAE  0.020
 2XU  plan-3  OAP  0.020
 2XU  plan-3  CAC  0.020
 2XU  plan-3  CAA  0.020
 2XU  plan-3  CAH  0.020
 2XU  plan-3  H36  0.020
 2XU  plan-3  H38  0.020
 2XU  plan-3  H39  0.020
 2XU  plan-3  H40  0.020
 2XU  plan-4  CA   0.020
 2XU  plan-4  C    0.020
 2XU  plan-4  O    0.020
 2XU  plan-4  CAF  0.020

