# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 07:56:28 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1
#
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
 52Z  52Z  '(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate'  ligand  85  43  .  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_52Z
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
 52Z  CAM  C  CR16  0  -0.193  -5.4177   0.4681   0.2952
 52Z  CAZ  C  CH2   0  -0.334  -1.5334  -0.2624   1.5743
 52Z  OAS  O  OS    0  -0.658  -4.1298  -0.5406   2.7813
 52Z  CAN  C  CR6   0   0.132   1.2720   3.6617   0.0529
 52Z  CAY  C  CH3   0  -0.667  -0.3418  -3.4330   1.4988
 52Z  CAL  C  CR16  0  -0.291   1.3720   4.6076   1.0740
 52Z  CAK  C  CR6   0  -0.226  -5.0400  -0.8651   0.3464
 52Z  CBA  C  CH1   0   0.034  -1.4204   0.9108   0.6018
 52Z  CAV  C  CH2   0  -0.299  -1.9874  -2.1716   0.0313
 52Z  CAJ  C  CR16  0  -0.327   2.5444   5.3037   1.3028
 52Z  CAH  C  CH3   0  -0.441  -7.9405   1.7192  -2.8138
 52Z  CAI  C  CR16  0  -0.227  -5.5128  -1.7613  -0.6110
 52Z  OAB  O  O2    0  -0.487   5.7020  -2.3399  -1.8693
 52Z  CBC  C  CH1   0  -0.101  -0.1252   1.7151   0.8348
 52Z  CAX  C  CH3   0  -0.659  -0.8850  -4.2192  -0.8187
 52Z  CAF  C  CR16  0  -0.335  -6.3347  -1.3149  -1.6243
 52Z  CAD  C  CR6   0   0.402  -6.7110   0.0307  -1.6878
 52Z  CAC  C  CH2   0  -0.202   4.9062  -1.4783  -2.6569
 52Z  CAE  C  CR16  0  -0.370   3.5870   4.1332  -0.5198
 52Z  CBL  C  CR15  0  -0.383   4.0438  -2.3880  -0.0967
 52Z  CBN  C  CR15  0   0.012   5.0451  -1.9122   0.9553
 52Z  OBO  O  OH1   0  -0.659   4.4146  -1.7374   2.1968
 52Z  CBK  C  CH2   0  -0.186   6.0851  -3.0524   0.9512
 52Z  OBJ  O  O     0  -0.494   5.8386  -3.8470  -0.2069
 52Z  CBI  C  CR15  0   0.288   4.9497  -3.1848  -1.0333
 52Z  CAA  C  CH2   0  -0.501   4.1029  -0.5248  -1.7874
 52Z  CBH  C  CH1   0   0.049   3.2359  -1.3367  -0.8411
 52Z  OBG  O  O2    0  -0.484   2.6092  -0.5135   0.1406
 52Z  OBF  O  O     0  -0.513   0.9278   0.0297  -1.2625
 52Z  NBD  N  NH1   0  -0.679   1.0524   0.8683   0.8526
 52Z  CBM  C  CH2   0  -0.527   0.0064   2.8829  -0.1570
 52Z  CAR  C  CR6   0   0.362   3.6669   5.0715   0.5048
 52Z  OBP  O  O2    0  -0.473   4.7669   5.7970   0.7924
 52Z  CBQ  C  CH3   0  -0.435   5.9330   5.5822   0.0246
 52Z  CAP  C  CR16  0  -0.306   2.3970   3.4435  -0.7301
 52Z  OBB  O  OH1   0  -0.649  -2.5494   1.7491   0.6620
 52Z  NAU  N  N     0  -0.583  -2.4315  -1.3172   1.1289
 52Z  SAQ  S  S     0   1.390  -3.9815  -1.4353   1.6421
 52Z  OAT  O  OS    0  -0.656  -4.2814  -2.8513   1.8097
 52Z  OAG  O  O2    0  -0.461  -7.5149   0.3724  -2.7007
 52Z  CAO  C  CR16  0  -0.380  -6.2515   0.9192  -0.7150
 52Z  H1   H  HCR6  0   0.273  -5.0766   1.1687   1.0417
 52Z  H2   H  HCH2  0   0.267  -0.5591  -0.7278   1.7198
 52Z  H3   H  HCH2  0   0.276  -1.8371   0.0937   2.5592
 52Z  H4   H  HCH3  0   0.236  -0.7088  -2.9713   2.4160
 52Z  H5   H  HCH3  0   0.239   0.0318  -4.4238   1.7610
 52Z  H6   H  HCH3  0   0.204   0.5126  -2.8484   1.1438
 52Z  H7   H  HCR6  0   0.246   0.5133   4.8090   1.7051
 52Z  H8   H  HCH1  0   0.235  -2.2444  -4.1381   0.8342
 52Z  H9   H  HCH1  0   0.245  -1.4035   0.5287  -0.4209
 52Z  H10  H  HCH2  0   0.251  -1.2174  -1.6162  -0.5122
 52Z  H11  H  HCH2  0   0.261  -2.7947  -2.3074  -0.6946
 52Z  H12  H  HCR6  0   0.259   2.5985   6.0368   2.0981
 52Z  H13  H  HCH3  0   0.235  -7.0978   2.4009  -2.9501
 52Z  H14  H  HCH3  0   0.265  -8.5755   1.7663  -3.6943
 52Z  H15  H  HCH3  0   0.235  -8.5200   2.0366  -1.9437
 52Z  H16  H  HCR6  0   0.282  -5.2563  -2.8109  -0.5673
 52Z  H17  H  HCH1  0   0.267  -0.1716   2.1346   1.8453
 52Z  H18  H  HCH3  0   0.235  -0.5396  -5.2294  -0.5972
 52Z  H19  H  HCH3  0   0.230  -1.6415  -4.2933  -1.6023
 52Z  H20  H  HCH3  0   0.213  -0.0373  -3.6626  -1.2274
 52Z  H21  H  HCR6  0   0.276  -6.7041  -2.0085  -2.3686
 52Z  H22  H  HCH2  0   0.255   5.5842  -0.9271  -3.3079
 52Z  H23  H  HCH2  0   0.213   4.2302  -2.0550  -3.3035
 52Z  H24  H  HCR6  0   0.275   4.4296   3.9260  -1.1661
 52Z  H25  H  HCR5  0   0.272   3.3582  -3.0947   0.3856
 52Z  H26  H  HCR5  0   0.228   5.5247  -0.9799   0.6340
 52Z  H27  H  HOH1  0   0.453   5.0495  -1.3402   2.8003
 52Z  H28  H  HCH2  0   0.229   7.1107  -2.6746   0.9380
 52Z  H29  H  HCH2  0   0.225   5.9623  -3.6812   1.8363
 52Z  H30  H  HCR5  0   0.238   4.4031  -3.9245  -1.6346
 52Z  H31  H  HCH2  0   0.244   4.7760   0.1317  -1.2288
 52Z  H32  H  HCH2  0   0.259   3.4830   0.1074  -2.4253
 52Z  H33  H  HCH1  0   0.251   2.4708  -1.8554  -1.4290
 52Z  H34  H  HNH1  0   0.404   1.6361   0.9009   1.6724
 52Z  H35  H  HCH2  0   0.257  -0.8590   3.5348  -0.0333
 52Z  H36  H  HCH2  0   0.252  -0.0323   2.4969  -1.1771
 52Z  H37  H  HCH3  0   0.227   6.3008   4.5567   0.1175
 52Z  H38  H  HCH3  0   0.226   5.7731   5.8025  -1.0344
 52Z  H39  H  HCH3  0   0.258   6.6894   6.2607   0.4118
 52Z  H40  H  HCR6  0   0.244   2.3553   2.7205  -1.5365
 52Z  H41  H  HOH1  0   0.445  -2.6390   2.0844   1.5612
 52Z  H42  H  HCR6  0   0.291  -6.5352   1.9621  -0.7220
 52Z  CBE  C  C     0   0.769   1.4825   0.1295  -0.1847
 52Z  CAW  C  CH1   0  -0.228  -1.4254  -3.5356   0.4338

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
 52Z  OAB  CBI  single    1.407  0.020  1.407
 52Z  OAB  CAC  single    1.413  0.020  1.413
 52Z  CBI  OBJ  single    1.383  0.020  1.383
 52Z  CBI  CBL  single    1.527  0.020  1.527
 52Z  CAC  CAA  single    1.520  0.020  1.520
 52Z  OBJ  CBK  single    1.426  0.020  1.426
 52Z  CBL  CBN  single    1.528  0.020  1.528
 52Z  CBL  CBH  single    1.521  0.020  1.521
 52Z  OBO  CBN  single    1.403  0.020  1.403
 52Z  CAA  CBH  single    1.519  0.020  1.519
 52Z  CBK  CBN  single    1.543  0.020  1.543
 52Z  CBH  OBG  single    1.426  0.020  1.426
 52Z  OBG  CBE  single    1.337  0.020  1.337
 52Z  CBQ  OBP  single    1.413  0.020  1.413
 52Z  CBE  OBF  double    1.216  0.020  1.216
 52Z  CBE  NBD  single    1.344  0.020  1.344
 52Z  OBP  CAR  single    1.349  0.020  1.349
 52Z  CAJ  CAR  aromatic  1.397  0.020  1.397
 52Z  CAJ  CAL  aromatic  1.382  0.020  1.382
 52Z  NBD  CBC  single    1.451  0.020  1.451
 52Z  CAR  CAE  aromatic  1.392  0.020  1.392
 52Z  CAL  CAN  aromatic  1.396  0.020  1.396
 52Z  CAE  CAP  aromatic  1.391  0.020  1.391
 52Z  CAN  CAP  aromatic  1.388  0.020  1.388
 52Z  CAN  CBM  single    1.501  0.020  1.501
 52Z  CBC  CBA  single    1.542  0.020  1.542
 52Z  CBC  CBM  single    1.538  0.020  1.538
 52Z  OBB  CBA  single    1.408  0.020  1.408
 52Z  CBA  CAZ  single    1.528  0.020  1.528
 52Z  CAY  CAW  single    1.523  0.020  1.523
 52Z  CAW  CAX  single    1.526  0.020  1.526
 52Z  CAW  CAV  single    1.529  0.020  1.529
 52Z  CAZ  NAU  single    1.455  0.020  1.455
 52Z  NAU  CAV  single    1.460  0.020  1.460
 52Z  NAU  SAQ  single    1.637  0.020  1.637
 52Z  OAT  SAQ  double    1.457  0.020  1.457
 52Z  OAS  SAQ  double    1.456  0.020  1.456
 52Z  SAQ  CAK  single    1.768  0.020  1.768
 52Z  CAK  CAI  aromatic  1.394  0.020  1.394
 52Z  CAK  CAM  aromatic  1.387  0.020  1.387
 52Z  CAI  CAF  aromatic  1.379  0.020  1.379
 52Z  CAM  CAO  aromatic  1.385  0.020  1.385
 52Z  CAF  CAD  aromatic  1.399  0.020  1.399
 52Z  CAO  CAD  aromatic  1.395  0.020  1.395
 52Z  CAD  OAG  single    1.338  0.020  1.338
 52Z  OAG  CAH  single    1.417  0.020  1.417
 52Z  CAM  H1   single    0.930  0.020  1.080
 52Z  CAZ  H2   single    0.970  0.020  1.090
 52Z  CAZ  H3   single    0.970  0.020  1.090
 52Z  CAY  H4   single    0.970  0.020  1.090
 52Z  CAY  H5   single    0.970  0.020  1.090
 52Z  CAY  H6   single    0.970  0.020  1.090
 52Z  CAL  H7   single    0.930  0.020  1.080
 52Z  CAW  H8   single    0.970  0.020  1.090
 52Z  CBA  H9   single    0.970  0.020  1.090
 52Z  CAV  H10  single    0.970  0.020  1.090
 52Z  CAV  H11  single    0.970  0.020  1.090
 52Z  CAJ  H12  single    0.930  0.020  1.080
 52Z  CAH  H13  single    0.970  0.020  1.090
 52Z  CAH  H14  single    0.970  0.020  1.090
 52Z  CAH  H15  single    0.970  0.020  1.090
 52Z  CAI  H16  single    0.930  0.020  1.080
 52Z  CBC  H17  single    0.970  0.020  1.090
 52Z  CAX  H18  single    0.970  0.020  1.090
 52Z  CAX  H19  single    0.970  0.020  1.090
 52Z  CAX  H20  single    0.970  0.020  1.090
 52Z  CAF  H21  single    0.930  0.020  1.080
 52Z  CAC  H22  single    0.970  0.020  1.090
 52Z  CAC  H23  single    0.970  0.020  1.090
 52Z  CAE  H24  single    0.930  0.020  1.080
 52Z  CBL  H25  single    0.970  0.020  1.090
 52Z  CBN  H26  single    0.970  0.020  1.090
 52Z  OBO  H27  single    0.850  0.020  0.980
 52Z  CBK  H28  single    0.970  0.020  1.090
 52Z  CBK  H29  single    0.970  0.020  1.090
 52Z  CBI  H30  single    0.970  0.020  1.090
 52Z  CAA  H31  single    0.970  0.020  1.090
 52Z  CAA  H32  single    0.970  0.020  1.090
 52Z  CBH  H33  single    0.970  0.020  1.090
 52Z  NBD  H34  single    0.860  0.020  1.020
 52Z  CBM  H35  single    0.970  0.020  1.090
 52Z  CBM  H36  single    0.970  0.020  1.090
 52Z  CBQ  H37  single    0.970  0.020  1.090
 52Z  CBQ  H38  single    0.970  0.020  1.090
 52Z  CBQ  H39  single    0.970  0.020  1.090
 52Z  CAP  H40  single    0.930  0.020  1.080
 52Z  OBB  H41  single    0.850  0.020  0.980
 52Z  CAO  H42  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
 52Z  H1   CAM  CAO  118.90  3.000
 52Z  H1   CAM  CAK  120.83  3.000
 52Z  CAO  CAM  CAK  120.26  3.000
 52Z  H3   CAZ  H2   105.54  3.000
 52Z  H3   CAZ  NAU  109.96  3.000
 52Z  H2   CAZ  NAU  106.45  3.000
 52Z  H3   CAZ  CBA  110.17  3.000
 52Z  H2   CAZ  CBA  110.29  3.000
 52Z  NAU  CAZ  CBA  114.04  3.000
 52Z  CAP  CAN  CBM  121.54  3.000
 52Z  CBM  CAN  CAL  120.97  3.000
 52Z  CAP  CAN  CAL  117.47  3.000
 52Z  H6   CAY  H5   107.20  3.000
 52Z  H6   CAY  H4   108.02  3.000
 52Z  H5   CAY  H4   107.32  3.000
 52Z  H6   CAY  CAW  111.38  3.000
 52Z  H5   CAY  CAW  110.53  3.000
 52Z  H4   CAY  CAW  112.17  3.000
 52Z  H7   CAL  CAJ  118.80  3.000
 52Z  H7   CAL  CAN  119.66  3.000
 52Z  CAJ  CAL  CAN  121.54  3.000
 52Z  SAQ  CAK  CAI  119.94  3.000
 52Z  CAI  CAK  CAM  120.03  3.000
 52Z  SAQ  CAK  CAM  120.02  3.000
 52Z  H9   CBA  OBB  105.12  3.000
 52Z  H9   CBA  CBC  108.12  3.000
 52Z  OBB  CBA  CBC  110.89  3.000
 52Z  H9   CBA  CAZ  109.18  3.000
 52Z  OBB  CBA  CAZ  111.76  3.000
 52Z  CBC  CBA  CAZ  111.49  3.000
 52Z  H11  CAV  H10  104.64  3.000
 52Z  H11  CAV  NAU  110.30  3.000
 52Z  H10  CAV  NAU  106.89  3.000
 52Z  H11  CAV  CAW  109.57  3.000
 52Z  H10  CAV  CAW  108.96  3.000
 52Z  NAU  CAV  CAW  115.84  3.000
 52Z  H12  CAJ  CAR  119.47  3.000
 52Z  H12  CAJ  CAL  120.31  3.000
 52Z  CAR  CAJ  CAL  120.22  3.000
 52Z  H15  CAH  H14  108.83  3.000
 52Z  H15  CAH  H13  109.10  3.000
 52Z  H14  CAH  H13  108.82  3.000
 52Z  H15  CAH  OAG  111.84  3.000
 52Z  H14  CAH  OAG  106.34  3.000
 52Z  H13  CAH  OAG  111.80  3.000
 52Z  H16  CAI  CAF  119.03  3.000
 52Z  H16  CAI  CAK  121.05  3.000
 52Z  CAF  CAI  CAK  119.91  3.000
 52Z  CBI  OAB  CAC  113.35  3.000
 52Z  H17  CBC  CBM  107.93  3.000
 52Z  H17  CBC  NBD  104.28  3.000
 52Z  CBM  CBC  NBD  112.44  3.000
 52Z  H17  CBC  CBA  107.68  3.000
 52Z  CBM  CBC  CBA  111.75  3.000
 52Z  NBD  CBC  CBA  112.28  3.000
 52Z  H20  CAX  H19  107.66  3.000
 52Z  H20  CAX  H18  107.57  3.000
 52Z  H19  CAX  H18  107.60  3.000
 52Z  H20  CAX  CAW  110.70  3.000
 52Z  H19  CAX  CAW  111.98  3.000
 52Z  H18  CAX  CAW  111.13  3.000
 52Z  H21  CAF  CAD  119.57  3.000
 52Z  H21  CAF  CAI  120.08  3.000
 52Z  CAD  CAF  CAI  120.35  3.000
 52Z  CAO  CAD  OAG  124.28  3.000
 52Z  OAG  CAD  CAF  116.23  3.000
 52Z  CAO  CAD  CAF  119.49  3.000
 52Z  H23  CAC  H22  107.26  3.000
 52Z  H23  CAC  CAA  109.92  3.000
 52Z  H22  CAC  CAA  110.69  3.000
 52Z  H23  CAC  OAB  110.76  3.000
 52Z  H22  CAC  OAB  106.92  3.000
 52Z  CAA  CAC  OAB  111.18  3.000
 52Z  H24  CAE  CAP  118.74  3.000
 52Z  H24  CAE  CAR  121.62  3.000
 52Z  CAP  CAE  CAR  119.64  3.000
 52Z  H25  CBL  CBH  109.19  3.000
 52Z  H25  CBL  CBI  107.72  3.000
 52Z  CBH  CBL  CBI  112.06  3.000
 52Z  H25  CBL  CBN  107.92  3.000
 52Z  CBH  CBL  CBN  118.03  3.000
 52Z  CBI  CBL  CBN  101.30  3.000
 52Z  H26  CBN  CBK  109.43  3.000
 52Z  H26  CBN  OBO  110.48  3.000
 52Z  CBK  CBN  OBO  113.40  3.000
 52Z  H26  CBN  CBL  110.46  3.000
 52Z  CBK  CBN  CBL  102.10  3.000
 52Z  OBO  CBN  CBL  110.70  3.000
 52Z  H27  OBO  CBN  108.06  3.000
 52Z  H29  CBK  H28  108.31  3.000
 52Z  H29  CBK  OBJ  108.53  3.000
 52Z  H28  CBK  OBJ  110.18  3.000
 52Z  H29  CBK  CBN  110.32  3.000
 52Z  H28  CBK  CBN  112.15  3.000
 52Z  OBJ  CBK  CBN  107.30  3.000
 52Z  CBI  OBJ  CBK  109.25  3.000
 52Z  H30  CBI  OBJ  108.93  3.000
 52Z  H30  CBI  CBL  113.06  3.000
 52Z  OBJ  CBI  CBL  105.35  3.000
 52Z  H30  CBI  OAB  110.19  3.000
 52Z  CBL  CBI  OAB  111.61  3.000
 52Z  OBJ  CBI  OAB  107.40  3.000
 52Z  H32  CAA  H31  107.49  3.000
 52Z  H32  CAA  CBH  110.46  3.000
 52Z  H31  CAA  CBH  110.74  3.000
 52Z  H32  CAA  CAC  109.22  3.000
 52Z  H31  CAA  CAC  110.09  3.000
 52Z  CBH  CAA  CAC  108.83  3.000
 52Z  H33  CBH  OBG  109.62  3.000
 52Z  H33  CBH  CAA  108.52  3.000
 52Z  OBG  CBH  CAA  111.79  3.000
 52Z  H33  CBH  CBL  107.84  3.000
 52Z  OBG  CBH  CBL  107.19  3.000
 52Z  CAA  CBH  CBL  111.80  3.000
 52Z  CBE  OBG  CBH  118.70  3.000
 52Z  H34  NBD  CBE  117.43  3.000
 52Z  H34  NBD  CBC  117.50  3.000
 52Z  CBE  NBD  CBC  124.83  3.000
 52Z  H36  CBM  H35  106.82  3.000
 52Z  H36  CBM  CBC  109.34  3.000
 52Z  H35  CBM  CBC  108.23  3.000
 52Z  H36  CBM  CAN  110.13  3.000
 52Z  H35  CBM  CAN  110.07  3.000
 52Z  CBC  CBM  CAN  112.09  3.000
 52Z  OBP  CAR  CAE  124.51  3.000
 52Z  CAE  CAR  CAJ  119.12  3.000
 52Z  OBP  CAR  CAJ  116.37  3.000
 52Z  CBQ  OBP  CAR  118.39  3.000
 52Z  H39  CBQ  H38  108.72  3.000
 52Z  H39  CBQ  H37  108.72  3.000
 52Z  H38  CBQ  H37  108.69  3.000
 52Z  H39  CBQ  OBP  106.61  3.000
 52Z  H38  CBQ  OBP  112.03  3.000
 52Z  H37  CBQ  OBP  111.97  3.000
 52Z  H40  CAP  CAE  118.43  3.000
 52Z  H40  CAP  CAN  119.56  3.000
 52Z  CAE  CAP  CAN  122.01  3.000
 52Z  H41  OBB  CBA  108.76  3.000
 52Z  SAQ  NAU  CAV  118.78  3.000
 52Z  SAQ  NAU  CAZ  122.73  3.000
 52Z  CAV  NAU  CAZ  117.81  3.000
 52Z  OAT  SAQ  NAU  107.52  3.000
 52Z  OAT  SAQ  CAK  105.94  3.000
 52Z  NAU  SAQ  CAK  108.30  3.000
 52Z  CAK  SAQ  OAS  108.32  3.000
 52Z  OAT  SAQ  OAS  119.09  3.000
 52Z  NAU  SAQ  OAS  107.30  3.000
 52Z  CAD  OAG  CAH  118.93  3.000
 52Z  H42  CAO  CAD  121.57  3.000
 52Z  H42  CAO  CAM  118.48  3.000
 52Z  CAD  CAO  CAM  119.95  3.000
 52Z  NBD  CBE  OBF  125.66  3.000
 52Z  NBD  CBE  OBG  110.25  3.000
 52Z  OBF  CBE  OBG  124.08  3.000
 52Z  H8   CAW  CAX  108.62  3.000
 52Z  H8   CAW  CAV  108.23  3.000
 52Z  CAX  CAW  CAV  108.28  3.000
 52Z  H8   CAW  CAY  108.31  3.000
 52Z  CAV  CAW  CAY  112.67  3.000
 52Z  CAX  CAW  CAY  110.63  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
 52Z  CONST_01  CAF  CAI  CAK  CAM     0.00   0.0  0
 52Z  CONST_02  CAF  CAD  CAO  CAM     0.00   0.0  0
 52Z  CONST_03  CAR  CAJ  CAL  CAN     0.00   0.0  0
 52Z  CONST_04  CAR  CAE  CAP  CAN     0.00   0.0  0
 52Z  CONST_05  CAE  CAR  CAJ  CAL     0.00   0.0  0
 52Z  CONST_06  CAE  CAP  CAN  CAL     0.00   0.0  0
 52Z  CONST_07  CAD  CAF  CAI  CAK     0.00   0.0  0
 52Z  CONST_08  CAD  CAO  CAM  CAK     0.00   0.0  0
 52Z  CONST_09  CAP  CAE  CAR  CAJ     0.00   0.0  0
 52Z  CONST_10  CAP  CAN  CAL  CAJ     0.00   0.0  0
 52Z  CONST_11  CAO  CAM  CAK  CAI     0.00   0.0  0
 52Z  CONST_12  CAO  CAD  CAF  CAI     0.00   0.0  0
 52Z  CONST_13  OAG  CAD  CAO  CAM   180.00   0.0  0
 52Z  CONST_14  OBP  CAR  CAJ  CAL   180.00   0.0  0
 52Z  CONST_15  CBM  CAN  CAL  CAJ   180.00   0.0  0
 52Z  CONST_16  OAG  CAD  CAF  CAI   180.00   0.0  0
 52Z  CONST_17  SAQ  CAK  CAI  CAF   180.00   0.0  0
 52Z  CONST_18  CBM  CAN  CAP  CAE   180.00   0.0  0
 52Z  CONST_19  CAP  CAE  CAR  OBP   180.00   0.0  0
 52Z  CONST_20  CAO  CAM  CAK  SAQ   180.00   0.0  0
 52Z  CONST_21  H16  CAI  CAK  CAM   180.00   0.0  0
 52Z  CONST_22  H12  CAJ  CAL  CAN   180.00   0.0  0
 52Z  CONST_23  H24  CAE  CAP  CAN   180.00   0.0  0
 52Z  CONST_24  H40  CAP  CAN  CAL   180.00   0.0  0
 52Z  CONST_25  H21  CAF  CAI  CAK   180.00   0.0  0
 52Z  CONST_26  H42  CAO  CAM  CAK   180.00   0.0  0
 52Z  CONST_27  H1   CAM  CAK  CAI   180.00   0.0  0
 52Z  CONST_28  H7   CAL  CAJ  CAR   180.00   0.0  0
 52Z  Var_01    CBH  CAA  CAC  OAB   -57.94  30.0  1
 52Z  Var_02    CAA  CAC  OAB  CBI    62.97  30.0  1
 52Z  Var_03    H28  CBK  OBJ  CBI  -110.94  30.0  1
 52Z  Var_04    NAU  SAQ  CAK  CAM   -91.39  30.0  3
 52Z  Var_05    CBC  CBM  CAN  CAL   -79.52  30.0  2
 52Z  Var_06    CAF  CAD  OAG  CAH   179.49  30.0  2
 52Z  Var_07    CAK  SAQ  NAU  CAZ   103.79  30.0  3
 52Z  Var_08    OBF  CBE  OBG  CBH     2.18  30.0  3
 52Z  Var_09    H13  CAH  OAG  CAD    61.37  30.0  3
 52Z  Var_10    H37  CBQ  OBP  CAR   -61.44  30.0  3
 52Z  Var_11    CAW  CAV  NAU  CAZ    99.83  30.0  3
 52Z  Var_12    NAU  CAV  CAW  CAY   -51.52  30.0  3
 52Z  Var_13    OBG  CBE  NBD  CBC   178.58  30.0  1
 52Z  Var_14    H18  CAX  CAW  CAY    60.33  30.0  3
 52Z  Var_15    H4   CAY  CAW  CAV    60.14  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
 52Z  chir_01  CBA  CBC  OBB  CAZ  positiv
 52Z  chir_02  CBC  NBD  CBM  CBA  negativ
 52Z  chir_03  CBL  CBI  CBN  CBH  negativ
 52Z  chir_04  CBN  OBO  CBL  CBK  positiv
 52Z  chir_05  CBI  OAB  OBJ  CBL  negativ
 52Z  chir_06  CBH  OBG  CBL  CAA  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
 52Z  plan-1  CAM  0.020
 52Z  plan-1  CAK  0.020
 52Z  plan-1  CAI  0.020
 52Z  plan-1  CAF  0.020
 52Z  plan-1  CAD  0.020
 52Z  plan-1  SAQ  0.020
 52Z  plan-1  OAG  0.020
 52Z  plan-1  CAO  0.020
 52Z  plan-1  H1   0.020
 52Z  plan-1  H16  0.020
 52Z  plan-1  H21  0.020
 52Z  plan-1  H42  0.020
 52Z  plan-2  CAN  0.020
 52Z  plan-2  CAL  0.020
 52Z  plan-2  CAJ  0.020
 52Z  plan-2  CAE  0.020
 52Z  plan-2  CBM  0.020
 52Z  plan-2  CAR  0.020
 52Z  plan-2  OBP  0.020
 52Z  plan-2  CAP  0.020
 52Z  plan-2  H7   0.020
 52Z  plan-2  H12  0.020
 52Z  plan-2  H24  0.020
 52Z  plan-2  H40  0.020
 52Z  plan-3  OBG  0.020
 52Z  plan-3  OBF  0.020
 52Z  plan-3  NBD  0.020
 52Z  plan-3  CBE  0.020

