# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 00:17:34 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(nn3)c4n[nH]c(N)n4)[C@H]2O)[C@@H](CO)O[C@H]1OCC=C
#
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
 2XW  2XW  'prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside'  ligand  75  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2XW
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
 2XW  C8   C  CH3   0  -0.789    7.8414  -2.5015  -2.4566
 2XW  C7   C  C     0   0.513    7.0803  -2.0405  -1.2380
 2XW  O7   O  O     0  -0.487    7.3703  -2.3878  -0.1054
 2XW  N2   N  NH1   0  -0.640    6.0350  -1.2270  -1.5190
 2XW  C2   C  CH1   0  -0.175    5.2489  -0.5469  -0.5229
 2XW  C3   C  CH1   0   0.035    3.7561  -0.7235  -0.8219
 2XW  O3   O  OH1   0  -0.648    3.3768  -2.0685  -0.7577
 2XW  C1   C  CH1   0   0.347    5.5840   0.9410  -0.4609
 2XW  O1   O  O2    0  -0.485    6.9030   1.0898  -0.1120
 2XW  CAP  C  CH2   0  -0.203    7.4316   2.3915  -0.3247
 2XW  CAQ  C  C1    0  -0.204    8.8882   2.3634  -0.0036
 2XW  CAR  C  C2    0  -0.521    9.8356   2.7794  -0.8338
 2XW  O5   O  O2    0  -0.493    4.7812   1.5478   0.5178
 2XW  C5   C  CH1   0  -0.008    3.4068   1.5305   0.2030
 2XW  C6   C  CH2   0  -0.166    2.6890   2.3653   1.2431
 2XW  O6   O  OH1   0  -0.667    3.1770   3.6829   1.1715
 2XW  C4   C  CH1   0   0.020    2.9100   0.0764   0.1605
 2XW  O4   O  O2    0  -0.515    1.5678   0.0456  -0.2872
 2XW  CAT  C  CH1   0   0.287    0.5993  -0.2817   0.6424
 2XW  CBA  C  CH1   0  -0.016   -0.7460   0.2240   0.1132
 2XW  OAY  O  OH1   0  -0.657   -0.7623   1.6260   0.0206
 2XW  OAS  O  O2    0  -0.475    0.5799  -1.6686   0.8087
 2XW  CAV  C  CH1   0  -0.014   -0.3630  -2.0762   1.7795
 2XW  CAZ  C  CH2   0  -0.161   -0.2043  -3.5612   2.0161
 2XW  OBC  O  OH1   0  -0.668    1.0286  -3.7944   2.6526
 2XW  CAU  C  CH1   0  -0.011   -1.7778  -1.7122   1.3267
 2XW  OAW  O  OH1   0  -0.672   -2.1266  -2.3877   0.1410
 2XW  CBB  C  CH1   0   0.035   -1.8429  -0.2074   1.0786
 2XW  OAX  O  O2    0  -0.498   -3.1199   0.1174   0.5889
 2XW  CBD  C  CH2   0  -0.188   -3.7048   1.2804   1.1116
 2XW  CBE  C  CR5   0   0.112   -5.1391   1.2629   0.7141
 2XW  CBI  C  CR15  0  -0.092   -5.8339   0.2944   0.0483
 2XW  NBF  N  N     0  -0.309   -5.9876   2.2842   0.9777
 2XW  NBG  N  N     0  -0.092   -7.1535   2.0031   0.5202
 2XW  NBH  N  NR5   0  -0.372   -7.0820   0.8069  -0.0458
 2XW  CBP  C  CR5   0   0.607   -8.1986   0.2235  -0.6472
 2XW  NBO  N  N     0  -0.518   -9.3811   0.8482  -0.7241
 2XW  NBN  N  N     0  -0.301   -8.1250  -0.9666  -1.1655
 2XW  NAC  N  NR15  0  -0.481   -9.3843  -1.1316  -1.6264
 2XW  CAB  C  CR5   0   0.661  -10.1235  -0.0467  -1.3592
 2XW  NAD  N  NH2   0  -0.844  -11.4061   0.1211  -1.7425
 2XW  H83  H  HCH3  0   0.262    8.6532  -3.1643  -2.1699
 2XW  H82  H  HCH3  0   0.267    7.1828  -3.0300  -3.1470
 2XW  H81  H  HCH3  0   0.265    8.2579  -1.6497  -2.9957
 2XW  H22  H  HNH1  0   0.402    5.9170  -0.9352  -2.4782
 2XW  H21  H  HCH1  0   0.274    5.4783  -0.9901   0.4488
 2XW  H31  H  HCH1  0   0.210    3.5647  -0.3076  -1.8262
 2XW  H32  H  HOH1  0   0.450    3.8897  -2.5495  -1.4163
 2XW  H1   H  HCH1  0   0.182    5.3776   1.4106  -1.4431
 2XW  H63  H  HCH2  0   0.222    7.2705   2.7061  -1.3633
 2XW  HAP  H  HCH2  0   0.228    6.9260   3.1204   0.3191
 2XW  HAQ  H  H     0   0.253    9.1545   2.0065   0.9868
 2XW  H64  H  H     0   0.241    9.6033   3.1422  -1.8284
 2XW  HAR  H  H     0   0.244   10.8791   2.7786  -0.5480
 2XW  H5   H  HCH1  0   0.226    3.2367   1.9780  -0.7901
 2XW  H62  H  HCH2  0   0.205    1.6127   2.3274   1.0458
 2XW  H61  H  HCH2  0   0.200    2.8537   1.9223   2.2355
 2XW  H67  H  HOH1  0   0.457    2.6835   4.2157   1.8013
 2XW  H4   H  HCH1  0   0.244    3.0040  -0.3666   1.1613
 2XW  HAT  H  HCH1  0   0.184    0.8063   0.2007   1.6178
 2XW  HBA  H  HCH1  0   0.229   -0.9267  -0.2419  -0.8659
 2XW  HAY  H  HOH1  0   0.457   -0.2195   1.8869  -0.7301
 2XW  HAV  H  HCH1  0   0.220   -0.1720  -1.5543   2.7326
 2XW  HAZ  H  HCH2  0   0.200   -1.0477  -3.8952   2.6359
 2XW  H65  H  HCH2  0   0.205   -0.2750  -4.0946   1.0609
 2XW  HBC  H  HOH1  0   0.456    1.1796  -4.7433   2.6701
 2XW  HAU  H  HCH1  0   0.247   -2.4728  -1.9516   2.1410
 2XW  HAW  H  HOH1  0   0.460   -2.6635  -3.1514   0.3649
 2XW  HBB  H  HCH1  0   0.233   -1.6642   0.2889   2.0450
 2XW  H66  H  HCH2  0   0.234   -3.6245   1.3108   2.2066
 2XW  HBD  H  HCH2  0   0.237   -3.2271   2.1912   0.7347
 2XW  HBI  H  HCR5  0   0.313   -5.5618  -0.6669  -0.3494
 2XW  HAC  H  HNR5  0   0.433   -9.6478  -1.9782  -2.1062
 2XW  HAD  H  HNH2  0   0.406  -11.9506  -0.7063  -1.9248
 2XW  H84  H  HNH2  0   0.407  -11.9128   0.8423  -1.2557

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
 2XW  NAD  CAB  single    1.349  0.020  1.349
 2XW  CAB  NAC  aromatic  1.340  0.020  1.340
 2XW  CAB  NBO  aromatic  1.325  0.020  1.325
 2XW  NAC  NBN  aromatic  1.351  0.020  1.351
 2XW  NBO  CBP  aromatic  1.340  0.020  1.340
 2XW  NBN  CBP  aromatic  1.300  0.020  1.300
 2XW  CBP  NBH  single    1.396  0.020  1.396
 2XW  NBH  CBI  aromatic  1.353  0.020  1.353
 2XW  NBH  NBG  aromatic  1.325  0.020  1.325
 2XW  C8   C7   single    1.509  0.020  1.509
 2XW  CBI  CBE  aromatic  1.365  0.020  1.365
 2XW  NBG  NBF  aromatic  1.284  0.020  1.284
 2XW  O3   C3   single    1.399  0.020  1.399
 2XW  OAW  CAU  single    1.408  0.020  1.408
 2XW  N2   C7   single    1.354  0.020  1.354
 2XW  N2   C2   single    1.440  0.020  1.440
 2XW  C7   O7   double    1.220  0.020  1.220
 2XW  C3   C2   single    1.533  0.020  1.533
 2XW  C3   C4   single    1.523  0.020  1.523
 2XW  CBE  NBF  aromatic  1.354  0.020  1.354
 2XW  CBE  CBD  single    1.489  0.020  1.489
 2XW  OAX  CBD  single    1.403  0.020  1.403
 2XW  OAX  CBB  single    1.406  0.020  1.406
 2XW  O4   C4   single    1.415  0.020  1.415
 2XW  O4   CAT  single    1.382  0.020  1.382
 2XW  CBA  OAY  single    1.405  0.020  1.405
 2XW  CBA  CBB  single    1.524  0.020  1.524
 2XW  CBA  CAT  single    1.532  0.020  1.532
 2XW  C2   C1   single    1.526  0.020  1.526
 2XW  OAS  CAT  single    1.397  0.020  1.397
 2XW  OAS  CAV  single    1.413  0.020  1.413
 2XW  CAU  CBB  single    1.526  0.020  1.526
 2XW  CAU  CAV  single    1.529  0.020  1.529
 2XW  C4   C5   single    1.537  0.020  1.537
 2XW  C1   O1   single    1.373  0.020  1.373
 2XW  C1   O5   single    1.404  0.020  1.404
 2XW  CAZ  CAV  single    1.512  0.020  1.512
 2XW  CAZ  OBC  single    1.407  0.020  1.407
 2XW  O1   CAP  single    1.421  0.020  1.421
 2XW  C5   O5   single    1.410  0.020  1.410
 2XW  C5   C6   single    1.515  0.020  1.515
 2XW  CAP  CAQ  single    1.492  0.020  1.492
 2XW  C6   O6   single    1.407  0.020  1.407
 2XW  CAQ  CAR  double    1.327  0.020  1.327
 2XW  C8   H83  single    0.970  0.020  1.090
 2XW  C8   H82  single    0.970  0.020  1.090
 2XW  C8   H81  single    0.970  0.020  1.090
 2XW  N2   H22  single    0.860  0.020  1.020
 2XW  C2   H21  single    0.970  0.020  1.090
 2XW  C3   H31  single    0.970  0.020  1.090
 2XW  O3   H32  single    0.850  0.020  0.980
 2XW  C1   H1   single    0.970  0.020  1.090
 2XW  CAP  H63  single    0.970  0.020  1.090
 2XW  CAP  HAP  single    0.970  0.020  1.090
 2XW  CAQ  HAQ  single    0.930  0.020  1.080
 2XW  CAR  H64  single    0.930  0.020  1.080
 2XW  CAR  HAR  single    0.930  0.020  1.080
 2XW  C5   H5   single    0.970  0.020  1.090
 2XW  C6   H62  single    0.970  0.020  1.090
 2XW  C6   H61  single    0.970  0.020  1.090
 2XW  O6   H67  single    0.850  0.020  0.980
 2XW  C4   H4   single    0.970  0.020  1.090
 2XW  CAT  HAT  single    0.970  0.020  1.090
 2XW  CBA  HBA  single    0.970  0.020  1.090
 2XW  OAY  HAY  single    0.850  0.020  0.980
 2XW  CAV  HAV  single    0.970  0.020  1.090
 2XW  CAZ  HAZ  single    0.970  0.020  1.090
 2XW  CAZ  H65  single    0.970  0.020  1.090
 2XW  OBC  HBC  single    0.850  0.020  0.980
 2XW  CAU  HAU  single    0.970  0.020  1.090
 2XW  OAW  HAW  single    0.850  0.020  0.980
 2XW  CBB  HBB  single    0.970  0.020  1.090
 2XW  CBD  H66  single    0.970  0.020  1.090
 2XW  CBD  HBD  single    0.970  0.020  1.090
 2XW  CBI  HBI  single    0.930  0.020  1.080
 2XW  NAC  HAC  single    0.860  0.020  1.020
 2XW  NAD  HAD  single    0.890  0.020  1.040
 2XW  NAD  H84  single    0.890  0.020  1.040

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
 2XW  H81  C8   H82  107.22  3.000
 2XW  H81  C8   H83  108.75  3.000
 2XW  H82  C8   H83  108.82  3.000
 2XW  H81  C8   C7   110.68  3.000
 2XW  H82  C8   C7   110.78  3.000
 2XW  H83  C8   C7   110.50  3.000
 2XW  N2   C7   O7   123.19  3.000
 2XW  O7   C7   C8   122.89  3.000
 2XW  N2   C7   C8   113.91  3.000
 2XW  H22  N2   C2   117.19  3.000
 2XW  H22  N2   C7   117.46  3.000
 2XW  C2   N2   C7   124.18  3.000
 2XW  H21  C2   C1   108.25  3.000
 2XW  H21  C2   C3   109.35  3.000
 2XW  C1   C2   C3   109.52  3.000
 2XW  H21  C2   N2   108.00  3.000
 2XW  C1   C2   N2   111.63  3.000
 2XW  C3   C2   N2   110.03  3.000
 2XW  H31  C3   C4   107.02  3.000
 2XW  H31  C3   O3   110.92  3.000
 2XW  C4   C3   O3   108.94  3.000
 2XW  H31  C3   C2   107.64  3.000
 2XW  C4   C3   C2   110.77  3.000
 2XW  O3   C3   C2   111.47  3.000
 2XW  H32  O3   C3   107.71  3.000
 2XW  H1   C1   O5   109.16  3.000
 2XW  H1   C1   O1   111.00  3.000
 2XW  O5   C1   O1   108.99  3.000
 2XW  H1   C1   C2   109.64  3.000
 2XW  O5   C1   C2   108.91  3.000
 2XW  O1   C1   C2   109.09  3.000
 2XW  CAP  O1   C1   114.76  3.000
 2XW  HAP  CAP  H63  107.31  3.000
 2XW  HAP  CAP  CAQ  109.66  3.000
 2XW  H63  CAP  CAQ  110.64  3.000
 2XW  HAP  CAP  O1   110.47  3.000
 2XW  H63  CAP  O1   110.48  3.000
 2XW  CAQ  CAP  O1   108.29  3.000
 2XW  HAQ  CAQ  CAR  119.91  3.000
 2XW  HAQ  CAQ  CAP  116.23  3.000
 2XW  CAR  CAQ  CAP  123.83  3.000
 2XW  HAR  CAR  H64  116.70  3.000
 2XW  HAR  CAR  CAQ  121.55  3.000
 2XW  H64  CAR  CAQ  121.75  3.000
 2XW  C5   O5   C1   113.36  3.000
 2XW  H5   C5   C4   108.01  3.000
 2XW  H5   C5   C6   108.77  3.000
 2XW  C4   C5   C6   112.78  3.000
 2XW  H5   C5   O5   110.27  3.000
 2XW  C6   C5   O5   107.57  3.000
 2XW  C4   C5   O5   109.44  3.000
 2XW  H61  C6   H62  107.23  3.000
 2XW  H61  C6   O6   111.80  3.000
 2XW  H62  C6   O6   111.36  3.000
 2XW  H61  C6   C5   109.08  3.000
 2XW  H62  C6   C5   108.85  3.000
 2XW  O6   C6   C5   108.47  3.000
 2XW  H67  O6   C6   107.92  3.000
 2XW  H4   C4   O4   111.14  3.000
 2XW  H4   C4   C5   109.19  3.000
 2XW  O4   C4   C5   109.63  3.000
 2XW  H4   C4   C3   109.16  3.000
 2XW  C5   C4   C3   109.57  3.000
 2XW  O4   C4   C3   108.14  3.000
 2XW  CAT  O4   C4   117.19  3.000
 2XW  HAT  CAT  OAS  109.28  3.000
 2XW  HAT  CAT  CBA  108.94  3.000
 2XW  OAS  CAT  CBA  110.90  3.000
 2XW  HAT  CAT  O4   111.00  3.000
 2XW  OAS  CAT  O4   108.96  3.000
 2XW  CBA  CAT  O4   107.76  3.000
 2XW  HBA  CBA  CBB  109.02  3.000
 2XW  HBA  CBA  OAY  111.24  3.000
 2XW  CBB  CBA  OAY  108.42  3.000
 2XW  HBA  CBA  CAT  108.20  3.000
 2XW  CBB  CBA  CAT  108.66  3.000
 2XW  OAY  CBA  CAT  111.25  3.000
 2XW  HAY  OAY  CBA  108.38  3.000
 2XW  CAV  OAS  CAT  112.17  3.000
 2XW  HAV  CAV  CAU  107.65  3.000
 2XW  HAV  CAV  CAZ  108.13  3.000
 2XW  CAU  CAV  CAZ  112.16  3.000
 2XW  HAV  CAV  OAS  109.96  3.000
 2XW  CAZ  CAV  OAS  108.70  3.000
 2XW  CAU  CAV  OAS  110.19  3.000
 2XW  H65  CAZ  HAZ  107.10  3.000
 2XW  H65  CAZ  OBC  111.72  3.000
 2XW  HAZ  CAZ  OBC  111.54  3.000
 2XW  H65  CAZ  CAV  109.56  3.000
 2XW  HAZ  CAZ  CAV  107.83  3.000
 2XW  OBC  CAZ  CAV  109.00  3.000
 2XW  HBC  OBC  CAZ  108.03  3.000
 2XW  HAU  CAU  CBB  107.98  3.000
 2XW  HAU  CAU  OAW  111.31  3.000
 2XW  CBB  CAU  OAW  108.99  3.000
 2XW  HAU  CAU  CAV  108.32  3.000
 2XW  CBB  CAU  CAV  108.80  3.000
 2XW  OAW  CAU  CAV  111.35  3.000
 2XW  HAW  OAW  CAU  108.88  3.000
 2XW  HBB  CBB  OAX  110.43  3.000
 2XW  HBB  CBB  CAU  107.14  3.000
 2XW  OAX  CBB  CAU  108.85  3.000
 2XW  HBB  CBB  CBA  108.16  3.000
 2XW  CAU  CBB  CBA  110.57  3.000
 2XW  OAX  CBB  CBA  111.59  3.000
 2XW  CBD  OAX  CBB  116.14  3.000
 2XW  HBD  CBD  H66  106.75  3.000
 2XW  HBD  CBD  CBE  109.76  3.000
 2XW  H66  CBD  CBE  109.69  3.000
 2XW  HBD  CBD  OAX  112.29  3.000
 2XW  H66  CBD  OAX  111.34  3.000
 2XW  CBE  CBD  OAX  107.01  3.000
 2XW  NBF  CBE  CBI  108.13  3.000
 2XW  NBF  CBE  CBD  122.90  3.000
 2XW  CBI  CBE  CBD  128.97  3.000
 2XW  HBI  CBI  NBH  123.13  3.000
 2XW  HBI  CBI  CBE  133.29  3.000
 2XW  NBH  CBI  CBE  103.57  3.000
 2XW  NBG  NBF  CBE  109.56  3.000
 2XW  NBH  NBG  NBF  107.51  3.000
 2XW  CBP  NBH  NBG  121.20  3.000
 2XW  NBG  NBH  CBI  111.23  3.000
 2XW  CBP  NBH  CBI  127.57  3.000
 2XW  NBN  CBP  NBO  117.00  3.000
 2XW  NBN  CBP  NBH  120.60  3.000
 2XW  NBO  CBP  NBH  122.40  3.000
 2XW  CAB  NBO  CBP  101.96  3.000
 2XW  NAC  NBN  CBP  101.24  3.000
 2XW  HAC  NAC  CAB  129.11  3.000
 2XW  HAC  NAC  NBN  120.56  3.000
 2XW  CAB  NAC  NBN  110.32  3.000
 2XW  NAD  CAB  NAC  124.65  3.000
 2XW  NAC  CAB  NBO  109.48  3.000
 2XW  NAD  CAB  NBO  125.80  3.000
 2XW  H84  NAD  HAD  113.82  3.000
 2XW  H84  NAD  CAB  115.47  3.000
 2XW  HAD  NAD  CAB  117.60  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
 2XW  CONST_01  CBP  NBH  CBI  CBE   180.00   0.0  0
 2XW  CONST_02  NBG  NBH  CBI  CBE     0.00   0.0  0
 2XW  CONST_03  NBH  NBG  NBF  CBE     0.00   0.0  0
 2XW  CONST_04  NBO  CBP  NBH  CBI   180.00   0.0  0
 2XW  CONST_05  NBN  CBP  NBH  CBI     0.00   0.0  0
 2XW  CONST_06  NBF  NBG  NBH  CBI     0.00   0.0  0
 2XW  CONST_07  NBG  NBF  CBE  CBI     0.00   0.0  0
 2XW  CONST_08  CBP  NBH  NBG  NBF   180.00   0.0  0
 2XW  CONST_09  NBH  CBI  CBE  NBF     0.00   0.0  0
 2XW  CONST_10  NBO  CBP  NBH  NBG     0.00   0.0  0
 2XW  CONST_11  NBN  CBP  NBH  NBG   180.00   0.0  0
 2XW  CONST_12  CAB  NBO  CBP  NBH   180.00   0.0  0
 2XW  CONST_13  NAC  NBN  CBP  NBH   180.00   0.0  0
 2XW  CONST_14  NAC  CAB  NBO  CBP     0.00   0.0  0
 2XW  CONST_15  CAB  NAC  NBN  CBP     0.00   0.0  0
 2XW  CONST_16  NBN  NAC  CAB  NBO     0.00   0.0  0
 2XW  CONST_17  NAC  NBN  CBP  NBO     0.00   0.0  0
 2XW  CONST_18  CAB  NBO  CBP  NBN     0.00   0.0  0
 2XW  CONST_19  NBH  CBI  CBE  CBD   180.00   0.0  0
 2XW  CONST_20  NBG  NBF  CBE  CBD   180.00   0.0  0
 2XW  CONST_21  NAD  CAB  NBO  CBP   180.00   0.0  0
 2XW  CONST_22  NAD  CAB  NAC  NBN   180.00   0.0  0
 2XW  CONST_23  HBI  CBI  CBE  NBF   180.00   0.0  0
 2XW  CONST_24  HAC  NAC  NBN  CBP   180.00   0.0  0
 2XW  CONST_27  C2   N2   C7   C8    180.00   0.0  0
 2XW  CONST_28  C2   N2   C7   O7      0.00   0.0  0
 2XW  CONST_29  H22  N2   C7   C8      0.00   0.0  0
 2XW  Var_01    CBE  CBD  OAX  CBB  -167.11  30.0  3
 2XW  Var_02    CBI  CBE  CBD  OAX     4.02  30.0  2
 2XW  Var_03    CAQ  CAP  O1   C1   -175.55  30.0  3
 2XW  Var_04    CAR  CAQ  CAP  O1    126.75  30.0  3
 2XW  Var_05    H64  CAR  CAQ  CAP    -2.05   0.0  2
 2XW  Var_06    H83  C8   C7   O7      0.02  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
 2XW  chir_01  C2   N2   C3   C1   positiv
 2XW  chir_02  C3   O3   C2   C4   positiv
 2XW  chir_03  C1   O1   O5   C2   positiv
 2XW  chir_04  C5   O5   C6   C4   positiv
 2XW  chir_05  C4   O4   C3   C5   negativ
 2XW  chir_06  CAT  O4   OAS  CBA  positiv
 2XW  chir_07  CBA  OAY  CAT  CBB  negativ
 2XW  chir_08  CAV  OAS  CAU  CAZ  negativ
 2XW  chir_09  CAU  OAW  CBB  CAV  positiv
 2XW  chir_10  CBB  OAX  CAU  CBA  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
 2XW  plan-1  CBD  0.020
 2XW  plan-1  CBE  0.020
 2XW  plan-1  CBI  0.020
 2XW  plan-1  NBF  0.020
 2XW  plan-1  NBG  0.020
 2XW  plan-1  NBH  0.020
 2XW  plan-1  CBP  0.020
 2XW  plan-1  HBI  0.020
 2XW  plan-2  NBH  0.020
 2XW  plan-2  CBP  0.020
 2XW  plan-2  NBO  0.020
 2XW  plan-2  NBN  0.020
 2XW  plan-2  NAC  0.020
 2XW  plan-2  CAB  0.020
 2XW  plan-2  NAD  0.020
 2XW  plan-2  HAC  0.020
 2XW  plan-3  C8   0.020
 2XW  plan-3  C7   0.020
 2XW  plan-3  O7   0.020
 2XW  plan-3  N2   0.020
 2XW  plan-3  C2   0.020
 2XW  plan-3  H22  0.020
 2XW  plan-4  CAB  0.020
 2XW  plan-4  NAD  0.020
 2XW  plan-4  HAD  0.020
 2XW  plan-4  H84  0.020
 2XW  plan-5  CAP  0.020
 2XW  plan-5  CAQ  0.020
 2XW  plan-5  CAR  0.020
 2XW  plan-5  HAQ  0.020
 2XW  plan-5  H64  0.020
 2XW  plan-5  HAR  0.020

