# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:10:04 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(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
 AQJ  AQJ  '(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside'  ligand  84  37  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AQJ
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
 AQJ  CBG  C  CH1   0   0.017   5.3973   0.6583  -0.3450
 AQJ  CBF  C  CH1   0   0.301  -3.3642   0.1103   0.2005
 AQJ  CBE  C  CH1   0   0.005  -4.5167   0.7055  -0.6148
 AQJ  CBD  C  CH1   0  -0.405  -0.3033   1.8021   0.3720
 AQJ  CBC  C  CH1   0  -0.508   2.1795   2.4719   0.0387
 AQJ  CBB  C  CH1   0  -0.236  -0.2203  -0.8331   0.0637
 AQJ  CBA  C  CH1   0  -0.346   1.0275  -2.8902   1.2686
 AQJ  CAA  C  CH3   0  -0.672   6.5252   2.8579  -0.9581
 AQJ  CAC  C  CH3   0  -0.682   0.6832  -3.7895   0.0857
 AQJ  CAD  C  CH3   0  -0.729   0.8307  -0.5419  -1.0024
 AQJ  CAE  C  CH3   0  -0.664   2.0860   4.0001   0.1609
 AQJ  CAF  C  CH3   0  -0.666  -1.1183   2.8649   1.1249
 AQJ  CAR  C  CH2   0  -0.481   0.2442  -1.5522   1.3417
 AQJ  CAW  C  C     0   0.386   2.5104  -2.6305   1.4607
 AQJ  OAJ  O  O     0  -0.407   3.0131  -2.7557   2.5607
 AQJ  CAO  C  C1    0  -0.361   3.3100  -2.1483   0.3117
 AQJ  CAP  C  C1    0  -0.155   4.4267  -1.4475   0.4990
 AQJ  CBK  C  CT    0   0.166   5.3212  -0.8693  -0.5687
 AQJ  CAI  C  CH3   0  -0.720   4.8877  -1.2375  -1.9810
 AQJ  OAN  O  OH1   0  -0.664   6.6401  -1.3182  -0.3086
 AQJ  CAQ  C  CH2   0  -0.451   6.2949   1.3975  -1.3258
 AQJ  OAT  O  O2    0  -0.465   4.0578   1.1616  -0.4666
 AQJ  CAX  C  C     0   0.628   3.5632   2.0038   0.4349
 AQJ  OAK  O  O     0  -0.433   4.1400   2.3639   1.4260
 AQJ  CAY  C  C     0   0.431   1.1117   1.8293   0.9219
 AQJ  OAL  O  O     0  -0.377   1.3714   1.4417   2.0358
 AQJ  CBH  C  CH1   0   0.108  -1.0159   0.4327   0.4824
 AQJ  OAV  O  O2    0  -0.518  -2.1762   0.5749  -0.3320
 AQJ  OAM  O  OH1   0  -0.663  -4.5379   2.1061  -0.5143
 AQJ  OAU  O  O2    0  -0.489  -3.3677  -1.2873   0.1361
 AQJ  CAZ  C  CH1   0   0.045  -4.5362  -1.8702   0.6913
 AQJ  CAS  C  CH2   0  -0.460  -5.7619  -1.3832  -0.0679
 AQJ  CBI  C  CH1   0  -0.118  -5.8332   0.1495  -0.0734
 AQJ  NBJ  N  NT    0  -0.408  -6.9859   0.7209  -0.7489
 AQJ  CAH  C  CH3   0  -0.536  -7.1538   0.3312  -2.1316
 AQJ  H1   H  HCH1  0   0.260   5.7588   0.8259   0.6743
 AQJ  H2   H  HCH1  0   0.180  -3.4668   0.4324   1.2557
 AQJ  H3   H  HCH1  0   0.213  -4.3788   0.3821  -1.6580
 AQJ  H4   H  HCH1  0   0.266  -0.2677   2.0752  -0.6869
 AQJ  H5   H  HCH1  0   0.299   1.9874   2.2011  -1.0002
 AQJ  H6   H  HCH1  0   0.259  -0.9546  -1.4889  -0.4053
 AQJ  H7   H  HCH1  0   0.262   0.7359  -3.4334   2.1710
 AQJ  H8   H  HCH3  0   0.221   5.6155   3.4545  -1.0327
 AQJ  H9   H  HCH3  0   0.226   6.9110   2.9588   0.0570
 AQJ  H10  H  HCH3  0   0.240   7.2543   3.3035  -1.6347
 AQJ  H14  H  HCH3  0   0.228   1.0131  -3.3992  -0.8753
 AQJ  H15  H  HCH3  0   0.248   1.1348  -4.7742   0.2097
 AQJ  H16  H  HCH3  0   0.243  -0.3966  -3.9326   0.0276
 AQJ  H17  H  HCH3  0   0.234   1.7581  -0.1399  -0.6002
 AQJ  H18  H  HCH3  0   0.247   1.0993  -1.4465  -1.5461
 AQJ  H19  H  HCH3  0   0.248   0.4488   0.1567  -1.7489
 AQJ  H20  H  HCH3  0   0.263   2.8523   4.4729  -0.4526
 AQJ  H21  H  HCH3  0   0.259   1.1220   4.3572  -0.1973
 AQJ  H22  H  HCH3  0   0.248   2.2167   4.3298   1.1902
 AQJ  H23  H  HCH3  0   0.249  -0.7326   3.8701   0.9570
 AQJ  H24  H  HCH3  0   0.244  -2.1539   2.8591   0.7905
 AQJ  H25  H  HCH3  0   0.238  -1.1093   2.6743   2.1983
 AQJ  H26  H  HCH3  0   0.231  -8.0887   0.9266   1.0157
 AQJ  H27  H  HCH3  0   0.232  -9.0092   1.1334  -0.4719
 AQJ  H28  H  HCH3  0   0.193  -8.5669  -0.4867   0.0642
 AQJ  H29  H  HCH2  0   0.256   0.7979  -0.8638   1.9819
 AQJ  H30  H  HCH2  0   0.248  -0.6726  -1.7769   1.8936
 AQJ  H31  H  H     0   0.269   2.9325  -2.3428  -0.6828
 AQJ  H32  H  H     0   0.270   4.7585  -1.2535   1.5166
 AQJ  H33  H  HCH3  0   0.243   3.9131  -0.8221  -2.2346
 AQJ  H34  H  HCH3  0   0.261   5.6099  -0.8740  -2.7107
 AQJ  H35  H  HCH3  0   0.248   4.8235  -2.3212  -2.0940
 AQJ  H36  H  HOH1  0   0.457   6.6808  -2.2648  -0.4840
 AQJ  H37  H  HCH2  0   0.245   7.2555   0.8811  -1.3557
 AQJ  H38  H  HCH2  0   0.238   5.8783   1.3353  -2.3340
 AQJ  H39  H  HCH1  0   0.227  -1.3341   0.3069   1.5262
 AQJ  H40  H  HOH1  0   0.453  -3.7523   2.4513  -0.9500
 AQJ  H41  H  HCH1  0   0.207  -4.6291  -1.5581   1.7436
 AQJ  H42  H  HCH2  0   0.228  -5.7201  -1.7644  -1.0930
 AQJ  H43  H  HCH2  0   0.245  -6.6602  -1.8003   0.3937
 AQJ  H44  H  HCH1  0   0.233  -5.9082   0.4779   0.9725
 AQJ  H46  H  HCH3  0   0.235  -7.9424   0.9376  -2.5807
 AQJ  H47  H  HCH3  0   0.237  -6.2452   0.5117  -2.7054
 AQJ  H48  H  HCH3  0   0.198  -7.4348  -0.7225  -2.2733
 AQJ  CAB  C  CH3   0  -0.675  -4.3662  -3.3733   0.6379
 AQJ  H11  H  HCH3  0   0.237  -3.4759  -3.6872   1.1842
 AQJ  CAG  C  CH3   0  -0.521  -8.2126   0.5534  -0.0023
 AQJ  H12  H  HCH3  0   0.231  -5.2281  -3.8651   1.0885
 AQJ  H13  H  HCH3  0   0.225  -4.2789  -3.7222  -0.3926

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
 AQJ  CAC  CBA  single  1.525  0.020  1.525
 AQJ  CAD  CBB  single  1.525  0.020  1.525
 AQJ  CBA  CAR  single  1.552  0.020  1.552
 AQJ  CBA  CAW  single  1.518  0.020  1.518
 AQJ  OAJ  CAW  double  1.216  0.020  1.216
 AQJ  CAR  CBB  single  1.538  0.020  1.538
 AQJ  CAW  CAO  single  1.481  0.020  1.481
 AQJ  CBB  CBH  single  1.553  0.020  1.553
 AQJ  CAB  CAZ  single  1.514  0.020  1.514
 AQJ  CAO  CAP  double  1.332  0.020  1.332
 AQJ  OAN  CBK  single  1.417  0.020  1.417
 AQJ  CAP  CBK  single  1.508  0.020  1.508
 AQJ  OAU  CAZ  single  1.419  0.020  1.419
 AQJ  OAU  CBF  single  1.399  0.020  1.399
 AQJ  CAZ  CAS  single  1.522  0.020  1.522
 AQJ  CBH  OAV  single  1.425  0.020  1.425
 AQJ  CBH  CBD  single  1.548  0.020  1.548
 AQJ  CBK  CBG  single  1.546  0.020  1.546
 AQJ  CBK  CAI  single  1.523  0.020  1.523
 AQJ  CAS  CBI  single  1.534  0.020  1.534
 AQJ  OAV  CBF  single  1.382  0.020  1.382
 AQJ  CBF  CBE  single  1.532  0.020  1.532
 AQJ  CBD  CAF  single  1.536  0.020  1.536
 AQJ  CBD  CAY  single  1.518  0.020  1.518
 AQJ  CBG  OAT  single  1.436  0.020  1.436
 AQJ  CBG  CAQ  single  1.521  0.020  1.521
 AQJ  OAK  CAX  double  1.202  0.020  1.202
 AQJ  CBE  CBI  single  1.528  0.020  1.528
 AQJ  CBE  OAM  single  1.404  0.020  1.404
 AQJ  CBI  NBJ  single  1.453  0.020  1.453
 AQJ  CAG  NBJ  single  1.446  0.020  1.446
 AQJ  NBJ  CAH  single  1.446  0.020  1.446
 AQJ  OAT  CAX  single  1.329  0.020  1.329
 AQJ  CAX  CBC  single  1.514  0.020  1.514
 AQJ  CAQ  CAA  single  1.523  0.020  1.523
 AQJ  CAY  OAL  double  1.208  0.020  1.208
 AQJ  CAY  CBC  single  1.527  0.020  1.527
 AQJ  CBC  CAE  single  1.536  0.020  1.536
 AQJ  CBG  H1   single  0.970  0.020  1.090
 AQJ  CBF  H2   single  0.970  0.020  1.090
 AQJ  CBE  H3   single  0.970  0.020  1.090
 AQJ  CBD  H4   single  0.970  0.020  1.090
 AQJ  CBC  H5   single  0.970  0.020  1.090
 AQJ  CBB  H6   single  0.970  0.020  1.090
 AQJ  CBA  H7   single  0.970  0.020  1.090
 AQJ  CAA  H8   single  0.970  0.020  1.090
 AQJ  CAA  H9   single  0.970  0.020  1.090
 AQJ  CAA  H10  single  0.970  0.020  1.090
 AQJ  CAB  H11  single  0.970  0.020  1.090
 AQJ  CAB  H12  single  0.970  0.020  1.090
 AQJ  CAB  H13  single  0.970  0.020  1.090
 AQJ  CAC  H14  single  0.970  0.020  1.090
 AQJ  CAC  H15  single  0.970  0.020  1.090
 AQJ  CAC  H16  single  0.970  0.020  1.090
 AQJ  CAD  H17  single  0.970  0.020  1.090
 AQJ  CAD  H18  single  0.970  0.020  1.090
 AQJ  CAD  H19  single  0.970  0.020  1.090
 AQJ  CAE  H20  single  0.970  0.020  1.090
 AQJ  CAE  H21  single  0.970  0.020  1.090
 AQJ  CAE  H22  single  0.970  0.020  1.090
 AQJ  CAF  H23  single  0.970  0.020  1.090
 AQJ  CAF  H24  single  0.970  0.020  1.090
 AQJ  CAF  H25  single  0.970  0.020  1.090
 AQJ  CAG  H26  single  0.970  0.020  1.090
 AQJ  CAG  H27  single  0.970  0.020  1.090
 AQJ  CAG  H28  single  0.970  0.020  1.090
 AQJ  CAR  H29  single  0.970  0.020  1.090
 AQJ  CAR  H30  single  0.970  0.020  1.090
 AQJ  CAO  H31  single  0.930  0.020  1.080
 AQJ  CAP  H32  single  0.930  0.020  1.080
 AQJ  CAI  H33  single  0.970  0.020  1.090
 AQJ  CAI  H34  single  0.970  0.020  1.090
 AQJ  CAI  H35  single  0.970  0.020  1.090
 AQJ  OAN  H36  single  0.850  0.020  0.980
 AQJ  CAQ  H37  single  0.970  0.020  1.090
 AQJ  CAQ  H38  single  0.970  0.020  1.090
 AQJ  CBH  H39  single  0.970  0.020  1.090
 AQJ  OAM  H40  single  0.850  0.020  0.980
 AQJ  CAZ  H41  single  0.970  0.020  1.090
 AQJ  CAS  H42  single  0.970  0.020  1.090
 AQJ  CAS  H43  single  0.970  0.020  1.090
 AQJ  CBI  H44  single  0.970  0.020  1.090
 AQJ  CAH  H46  single  0.970  0.020  1.090
 AQJ  CAH  H47  single  0.970  0.020  1.090
 AQJ  CAH  H48  single  0.970  0.020  1.090

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
 AQJ  H1   CBG  OAT  109.47  3.000
 AQJ  H1   CBG  CAQ  109.34  3.000
 AQJ  OAT  CBG  CAQ  109.00  3.000
 AQJ  H1   CBG  CBK  107.60  3.000
 AQJ  CAQ  CBG  CBK  114.58  3.000
 AQJ  OAT  CBG  CBK  106.75  3.000
 AQJ  H2   CBF  OAU  109.51  3.000
 AQJ  H2   CBF  OAV  110.41  3.000
 AQJ  OAU  CBF  OAV  108.67  3.000
 AQJ  H2   CBF  CBE  108.92  3.000
 AQJ  OAV  CBF  CBE  108.12  3.000
 AQJ  OAU  CBF  CBE  111.20  3.000
 AQJ  H3   CBE  CBI  109.68  3.000
 AQJ  H3   CBE  OAM  111.27  3.000
 AQJ  CBI  CBE  OAM  108.93  3.000
 AQJ  H3   CBE  CBF  107.21  3.000
 AQJ  OAM  CBE  CBF  111.14  3.000
 AQJ  CBI  CBE  CBF  108.55  3.000
 AQJ  H4   CBD  CBH  107.75  3.000
 AQJ  H4   CBD  CAY  108.41  3.000
 AQJ  CBH  CBD  CAY  114.79  3.000
 AQJ  H4   CBD  CAF  108.59  3.000
 AQJ  CAY  CBD  CAF  107.73  3.000
 AQJ  CBH  CBD  CAF  109.44  3.000
 AQJ  H5   CBC  CAY  108.85  3.000
 AQJ  H5   CBC  CAX  109.48  3.000
 AQJ  CAY  CBC  CAX  110.96  3.000
 AQJ  H5   CBC  CAE  108.18  3.000
 AQJ  CAY  CBC  CAE  109.27  3.000
 AQJ  CAX  CBC  CAE  110.04  3.000
 AQJ  H6   CBB  CBH  105.14  3.000
 AQJ  H6   CBB  CAR  106.23  3.000
 AQJ  CBH  CBB  CAR  108.17  3.000
 AQJ  H6   CBB  CAD  106.16  3.000
 AQJ  CBH  CBB  CAD  112.70  3.000
 AQJ  CAR  CBB  CAD  117.51  3.000
 AQJ  H7   CBA  CAW  103.96  3.000
 AQJ  H7   CBA  CAR  104.77  3.000
 AQJ  CAW  CBA  CAR  109.85  3.000
 AQJ  H7   CBA  CAC  106.69  3.000
 AQJ  CAW  CBA  CAC  114.81  3.000
 AQJ  CAR  CBA  CAC  115.52  3.000
 AQJ  H10  CAA  H9   107.66  3.000
 AQJ  H10  CAA  H8   106.98  3.000
 AQJ  H9   CAA  H8   107.95  3.000
 AQJ  H10  CAA  CAQ  110.07  3.000
 AQJ  H9   CAA  CAQ  111.52  3.000
 AQJ  H8   CAA  CAQ  112.45  3.000
 AQJ  H16  CAC  H15  107.31  3.000
 AQJ  H16  CAC  H14  107.46  3.000
 AQJ  H15  CAC  H14  107.38  3.000
 AQJ  H16  CAC  CBA  110.00  3.000
 AQJ  H15  CAC  CBA  110.53  3.000
 AQJ  H14  CAC  CBA  113.89  3.000
 AQJ  H19  CAD  H18  106.05  3.000
 AQJ  H19  CAD  H17  108.34  3.000
 AQJ  H18  CAD  H17  106.34  3.000
 AQJ  H19  CAD  CBB  111.05  3.000
 AQJ  H18  CAD  CBB  111.12  3.000
 AQJ  H17  CAD  CBB  113.56  3.000
 AQJ  H22  CAE  H21  108.55  3.000
 AQJ  H22  CAE  H20  108.45  3.000
 AQJ  H21  CAE  H20  107.17  3.000
 AQJ  H22  CAE  CBC  111.66  3.000
 AQJ  H21  CAE  CBC  110.74  3.000
 AQJ  H20  CAE  CBC  110.13  3.000
 AQJ  H25  CAF  H24  108.02  3.000
 AQJ  H25  CAF  H23  108.07  3.000
 AQJ  H24  CAF  H23  107.12  3.000
 AQJ  H25  CAF  CBD  110.92  3.000
 AQJ  H24  CAF  CBD  110.52  3.000
 AQJ  H23  CAF  CBD  112.02  3.000
 AQJ  H30  CAR  H29  105.01  3.000
 AQJ  H30  CAR  CBA  105.65  3.000
 AQJ  H29  CAR  CBA  108.39  3.000
 AQJ  H30  CAR  CBB  105.20  3.000
 AQJ  H29  CAR  CBB  110.23  3.000
 AQJ  CBA  CAR  CBB  121.08  3.000
 AQJ  CAO  CAW  OAJ  120.82  3.000
 AQJ  CAO  CAW  CBA  119.03  3.000
 AQJ  OAJ  CAW  CBA  120.06  3.000
 AQJ  H31  CAO  CAP  121.12  3.000
 AQJ  H31  CAO  CAW  117.81  3.000
 AQJ  CAP  CAO  CAW  121.00  3.000
 AQJ  H32  CAP  CBK  114.39  3.000
 AQJ  H32  CAP  CAO  118.77  3.000
 AQJ  CBK  CAP  CAO  126.84  3.000
 AQJ  OAN  CBK  CAI  111.01  3.000
 AQJ  CAI  CBK  CAP  113.27  3.000
 AQJ  OAN  CBK  CAP  107.49  3.000
 AQJ  CAI  CBK  CBG  112.79  3.000
 AQJ  CAP  CBK  CBG  107.80  3.000
 AQJ  OAN  CBK  CBG  103.93  3.000
 AQJ  H35  CAI  H34  107.52  3.000
 AQJ  H35  CAI  H33  107.57  3.000
 AQJ  H34  CAI  H33  108.06  3.000
 AQJ  H35  CAI  CBK  110.67  3.000
 AQJ  H34  CAI  CBK  110.61  3.000
 AQJ  H33  CAI  CBK  112.23  3.000
 AQJ  H36  OAN  CBK  108.48  3.000
 AQJ  H38  CAQ  H37  106.47  3.000
 AQJ  H38  CAQ  CAA  109.57  3.000
 AQJ  H37  CAQ  CAA  109.10  3.000
 AQJ  H38  CAQ  CBG  110.01  3.000
 AQJ  H37  CAQ  CBG  107.89  3.000
 AQJ  CAA  CAQ  CBG  113.54  3.000
 AQJ  CAX  OAT  CBG  120.78  3.000
 AQJ  OAK  CAX  OAT  124.79  3.000
 AQJ  OAT  CAX  CBC  111.02  3.000
 AQJ  OAK  CAX  CBC  124.18  3.000
 AQJ  OAL  CAY  CBC  121.19  3.000
 AQJ  CBC  CAY  CBD  116.72  3.000
 AQJ  OAL  CAY  CBD  121.92  3.000
 AQJ  H39  CBH  OAV  108.59  3.000
 AQJ  H39  CBH  CBB  108.14  3.000
 AQJ  OAV  CBH  CBB  110.15  3.000
 AQJ  H39  CBH  CBD  107.61  3.000
 AQJ  OAV  CBH  CBD  104.24  3.000
 AQJ  CBB  CBH  CBD  117.78  3.000
 AQJ  CBH  OAV  CBF  116.50  3.000
 AQJ  H40  OAM  CBE  108.24  3.000
 AQJ  CAZ  OAU  CBF  113.23  3.000
 AQJ  H41  CAZ  CAS  108.54  3.000
 AQJ  H41  CAZ  OAU  109.08  3.000
 AQJ  CAS  CAZ  OAU  109.67  3.000
 AQJ  H41  CAZ  CAB  108.94  3.000
 AQJ  CAS  CAZ  CAB  112.99  3.000
 AQJ  OAU  CAZ  CAB  107.56  3.000
 AQJ  H43  CAS  H42  107.11  3.000
 AQJ  H43  CAS  CBI  110.16  3.000
 AQJ  H42  CAS  CBI  110.26  3.000
 AQJ  H43  CAS  CAZ  109.22  3.000
 AQJ  H42  CAS  CAZ  108.96  3.000
 AQJ  CBI  CAS  CAZ  111.03  3.000
 AQJ  H44  CBI  NBJ  105.71  3.000
 AQJ  H44  CBI  CAS  107.36  3.000
 AQJ  NBJ  CBI  CAS  115.55  3.000
 AQJ  H44  CBI  CBE  106.70  3.000
 AQJ  NBJ  CBI  CBE  112.06  3.000
 AQJ  CAS  CBI  CBE  108.94  3.000
 AQJ  CAH  NBJ  CBI  115.50  3.000
 AQJ  CAH  NBJ  CAG  111.34  3.000
 AQJ  CBI  NBJ  CAG  112.80  3.000
 AQJ  H48  CAH  H47  107.69  3.000
 AQJ  H48  CAH  H46  107.14  3.000
 AQJ  H47  CAH  H46  107.08  3.000
 AQJ  H48  CAH  NBJ  114.27  3.000
 AQJ  H47  CAH  NBJ  111.22  3.000
 AQJ  H46  CAH  NBJ  109.12  3.000
 AQJ  H13  CAB  H12  108.02  3.000
 AQJ  H13  CAB  H11  108.40  3.000
 AQJ  H12  CAB  H11  107.97  3.000
 AQJ  H13  CAB  CAZ  111.08  3.000
 AQJ  H12  CAB  CAZ  110.16  3.000
 AQJ  H11  CAB  CAZ  111.09  3.000
 AQJ  H28  CAG  H27  107.04  3.000
 AQJ  H28  CAG  H26  107.66  3.000
 AQJ  H27  CAG  H26  107.60  3.000
 AQJ  H28  CAG  NBJ  114.45  3.000
 AQJ  H27  CAG  NBJ  109.60  3.000
 AQJ  H26  CAG  NBJ  110.23  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
 AQJ  Var_01  CBK  CAP  CAO  CAW  -178.57   0.0  0
 AQJ  Var_02  CBC  CAX  OAT  CBG   175.74  30.0  1
 AQJ  Var_03  CAP  CAO  CAW  CBA   154.65  30.0  1
 AQJ  Var_04  H31  CAO  CAP  CBK    -1.55   0.0  0
 AQJ  Var_05  H8   CAA  CAQ  CBG   -66.72  30.0  3
 AQJ  Var_06  H26  CAG  NBJ  CBI    52.78  30.0  3
 AQJ  Var_07  H46  CAH  NBJ  CBI  -170.82  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
 AQJ  chir_01  CBG  CBK  OAT  CAQ  positiv
 AQJ  chir_02  CBF  OAU  OAV  CBE  negativ
 AQJ  chir_03  CBE  OAM  CBF  CBI  negativ
 AQJ  chir_04  CBD  CAY  CAF  CBH  positiv
 AQJ  chir_05  CBC  CAX  CAY  CAE  negativ
 AQJ  chir_06  CBB  CAD  CAR  CBH  negativ
 AQJ  chir_07  CBA  CAC  CAR  CAW  positiv
 AQJ  chir_08  CBK  CAP  CBG  CAI  positiv
 AQJ  chir_09  CBH  OAV  CBD  CBB  positiv
 AQJ  chir_10  CAZ  OAU  CAB  CAS  positiv
 AQJ  chir_11  CBI  NBJ  CBE  CAS  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
 AQJ  plan-1  CBA  0.020
 AQJ  plan-1  CAW  0.020
 AQJ  plan-1  OAJ  0.020
 AQJ  plan-1  CAO  0.020
 AQJ  plan-2  CBD  0.020
 AQJ  plan-2  CBC  0.020
 AQJ  plan-2  CAY  0.020
 AQJ  plan-2  OAL  0.020
 AQJ  plan-3  CAW  0.020
 AQJ  plan-3  CAO  0.020
 AQJ  plan-3  CAP  0.020
 AQJ  plan-3  CBK  0.020
 AQJ  plan-3  H31  0.020
 AQJ  plan-3  H32  0.020
 AQJ  plan-4  CBC  0.020
 AQJ  plan-4  OAT  0.020
 AQJ  plan-4  CAX  0.020
 AQJ  plan-4  OAK  0.020

