# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:24:58 2022
#   Inital geometry file: a 292 line input string
#   Ligand name: (11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
#
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
 09N  09N  "(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide"  ligand  137  54  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_09N
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
 09N  CAR  C  CH3   0  -0.662   16.3684  -10.0443   1.4025
 09N  CAQ  C  CH2   0  -0.419   15.7795   -8.6810   1.7377
 09N  CAP  C  CH2   0  -0.406   14.6613   -8.2702   0.7875
 09N  CAO  C  CH2   0  -0.411   14.0625   -6.9080   1.1139
 09N  CAN  C  CH2   0  -0.412   12.9438   -6.4955   0.1654
 09N  CAM  C  CH2   0  -0.411   12.3474   -5.1343   0.5004
 09N  CAL  C  CH2   0  -0.412   11.2200   -4.7160  -0.4352
 09N  CAK  C  CH2   0  -0.411   10.6275   -3.3579  -0.0807
 09N  CAJ  C  CH2   0  -0.412    9.4812   -2.9315  -0.9894
 09N  CAI  C  CH2   0  -0.411    8.8930   -1.5812  -0.5998
 09N  CAH  C  CH2   0  -0.413    7.7146   -1.1462  -1.4626
 09N  CAG  C  CH2   0  -0.412    7.1248    0.1853  -1.0150
 09N  CAF  C  CH2   0  -0.413    5.8996    0.6202  -1.8110
 09N  CAE  C  CH2   0  -0.453    5.3009    1.9125  -1.2697
 09N  CAD  C  CH1   0   0.020    4.0339    2.3707  -1.9887
 09N  OAX  O  OH1   0  -0.654    3.0379    1.3741  -1.9719
 09N  CAC  C  CH1   0   0.032    3.5513    3.7277  -1.4325
 09N  OAV  O  OH1   0  -0.657    4.5027    4.7204  -1.7347
 09N  CAB  C  CH1   0  -0.182    2.1434    4.1274  -1.9208
 09N  CAA  C  CH2   0  -0.128    1.8459    5.6108  -1.7393
 09N  O1   O  O2    0  -0.493    1.9493    5.9243  -0.3649
 09N  C1   C  CH1   0   0.254    1.2687    7.0672   0.0319
 09N  O5   O  O2    0  -0.499   -0.1218    6.8848   0.0455
 09N  C5   C  CH1   0  -0.012   -0.5798    5.8955   0.9525
 09N  C6   C  CH2   0  -0.159   -2.0751    5.7481   0.7759
 09N  O6   O  OH1   0  -0.658   -2.3193    5.2266  -0.5095
 09N  C4   C  CH1   0  -0.002   -0.1838    6.2253   2.3845
 09N  O4   O  OH1   0  -0.674   -0.8723    7.3791   2.8017
 09N  C3   C  CH1   0   0.003    1.3300    6.4186   2.4482
 09N  O3   O  OH1   0  -0.678    1.6581    6.8029   3.7629
 09N  C2   C  CH1   0  -0.017    1.7572    7.4662   1.4278
 09N  O2   O  OH1   0  -0.668    3.1550    7.5987   1.4936
 09N  NAS  N  NH1   0  -0.638    1.1375    3.3555  -1.2266
 09N  CAT  C  C     0   0.580    0.0756    2.7790  -1.8188
 09N  OAW  O  O     0  -0.504   -0.1101    2.8108  -3.0270
 09N  CAU  C  CH2   0  -0.586   -0.8634    2.0690  -0.8665
 09N  CAY  C  CH2   0  -0.409   -2.2361    1.7931  -1.4577
 09N  CAZ  C  CH2   0  -0.416   -3.1927    1.1873  -0.4380
 09N  CBA  C  CH2   0  -0.412   -4.5616    0.8783  -1.0303
 09N  CBB  C  CH2   0  -0.412   -5.5562    0.3281  -0.0155
 09N  CBC  C  CH2   0  -0.412   -6.9145    0.0130  -0.6292
 09N  CBD  C  CH2   0  -0.414   -7.9358   -0.5045   0.3764
 09N  CBE  C  CH2   0  -0.413   -9.2776   -0.8316  -0.2658
 09N  CBF  C  CH2   0  -0.489  -10.3290   -1.3138   0.7353
 09N  CBG  C  C1    0  -0.211  -11.6352   -1.5990   0.0638
 09N  CBJ  C  C1    0  -0.207  -12.2917   -2.7565   0.0010
 09N  CBH  C  CH2   0  -0.575  -11.9158   -4.0623   0.6414
 09N  CBI  C  C1    0  -0.209  -12.9584   -4.4653   1.6456
 09N  CBP  C  C1    0  -0.210  -13.7758   -5.5160   1.5909
 09N  CBK  C  CH2   0  -0.488  -13.8206   -6.5896   0.5496
 09N  CBL  C  CH2   0  -0.413  -13.5741   -7.9750   1.1494
 09N  CBM  C  CH2   0  -0.407  -13.6202   -9.0913   0.1141
 09N  CBN  C  CH2   0  -0.419  -13.4082  -10.4744   0.7183
 09N  CBO  C  CH3   0  -0.662  -13.4334  -11.5852  -0.3226
 09N  H1   H  HCH3  0   0.216   15.6082  -10.8258   1.4563
 09N  H2   H  HCH3  0   0.215   16.7805  -10.0567   0.3916
 09N  H3   H  HCH3  0   0.225   17.1709  -10.3169   2.0890
 09N  H4   H  HCH2  0   0.209   15.3976   -8.6882   2.7635
 09N  H5   H  HCH2  0   0.210   16.5699   -7.9244   1.7153
 09N  H6   H  HCH2  0   0.205   15.0435   -8.2621  -0.2396
 09N  H7   H  HCH2  0   0.206   13.8711   -9.0293   0.8089
 09N  H8   H  HCH2  0   0.205   13.6811   -6.9173   2.1413
 09N  H9   H  HCH2  0   0.206   14.8537   -6.1501   1.0932
 09N  H10  H  HCH2  0   0.206   13.3241   -6.4831  -0.8623
 09N  H11  H  HCH2  0   0.206   12.1526   -7.2533   0.1854
 09N  H12  H  HCH2  0   0.205   11.9746   -5.1477   1.5309
 09N  H13  H  HCH2  0   0.206   13.1385   -4.3765   0.4765
 09N  H14  H  HCH2  0   0.206   11.5901   -4.6953  -1.4664
 09N  H15  H  HCH2  0   0.206   10.4291   -5.4741  -0.4129
 09N  H16  H  HCH2  0   0.205   10.2736   -3.3802   0.9563
 09N  H17  H  HCH2  0   0.206   11.4173   -2.5989  -0.1122
 09N  H18  H  HCH2  0   0.206    9.8305   -2.8951  -2.0273
 09N  H19  H  HCH2  0   0.206    8.6932   -3.6922  -0.9612
 09N  H20  H  HCH2  0   0.205    8.5717   -1.6205   0.4472
 09N  H21  H  HCH2  0   0.207    9.6775   -0.8174  -0.6443
 09N  H22  H  HCH2  0   0.207    8.0297   -1.0792  -2.5097
 09N  H23  H  HCH2  0   0.206    6.9360   -1.9164  -1.4279
 09N  H24  H  HCH2  0   0.205    6.8515    0.1132   0.0439
 09N  H25  H  HCH2  0   0.208    7.8947    0.9627  -1.0730
 09N  H26  H  HCH2  0   0.209    6.1715    0.7502  -2.8642
 09N  H27  H  HCH2  0   0.212    5.1510   -0.1762  -1.7819
 09N  H28  H  HCH2  0   0.214    5.0688    1.7825  -0.2045
 09N  H29  H  HCH2  0   0.228    6.0486    2.7080  -1.3199
 09N  H30  H  HCH1  0   0.218    4.2591    2.5199  -3.0536
 09N  H31  H  HOH1  0   0.439    2.8005    1.1910  -1.0566
 09N  H32  H  HCH1  0   0.227    3.5284    3.6711  -0.3371
 09N  H33  H  HOH1  0   0.445    4.6426    4.7334  -2.6882
 09N  H34  H  HCH1  0   0.263    2.0545    3.9093  -2.9885
 09N  H35  H  HCH2  0   0.216    2.5306    6.2297  -2.3285
 09N  H36  H  HCH2  0   0.228    0.8322    5.7923  -2.1117
 09N  H37  H  HCH1  0   0.229    1.4389    7.8899  -0.6766
 09N  H38  H  HCH1  0   0.221   -0.1279    4.9250   0.7155
 09N  H39  H  HCH2  0   0.201   -2.4399    5.0751   1.5626
 09N  H40  H  HCH2  0   0.205   -2.5722    6.7144   0.9231
 09N  H41  H  HOH1  0   0.454   -3.2659    5.0889  -0.5996
 09N  H42  H  HCH1  0   0.231   -0.4498    5.3598   3.0105
 09N  H43  H  HOH1  0   0.451   -0.5003    7.6541   3.6468
 09N  H44  H  HCH1  0   0.218    1.8044    5.4595   2.1944
 09N  H45  H  HOH1  0   0.454    2.5658    7.1258   3.7650
 09N  H46  H  HCH1  0   0.229    1.2625    8.4131   1.6798
 09N  H47  H  HOH1  0   0.458    3.4016    8.4615   1.1478
 09N  H48  H  HNH1  0   0.394    1.1896    3.3351  -0.2208
 09N  H49  H  HCH2  0   0.263   -0.3900    1.1301  -0.5585
 09N  H50  H  HCH2  0   0.249   -0.9670    2.6653   0.0441
 09N  H51  H  HCH2  0   0.219   -2.6626    2.7255  -1.8360
 09N  H52  H  HCH2  0   0.216   -2.1452    1.1222  -2.3155
 09N  H53  H  HCH2  0   0.209   -2.7602    0.2710  -0.0215
 09N  H54  H  HCH2  0   0.208   -3.3076    1.8795   0.4033
 09N  H55  H  HCH2  0   0.206   -4.9730    1.7892  -1.4797
 09N  H56  H  HCH2  0   0.208   -4.4474    0.1621  -1.8512
 09N  H57  H  HCH2  0   0.207   -5.1462   -0.5774   0.4452
 09N  H58  H  HCH2  0   0.207   -5.6818    1.0518   0.7973
 09N  H59  H  HCH2  0   0.207   -7.3095    0.9144  -1.1108
 09N  H60  H  HCH2  0   0.208   -6.7875   -0.7251  -1.4288
 09N  H61  H  HCH2  0   0.209   -7.5417   -1.3987   0.8714
 09N  H62  H  HCH2  0   0.209   -8.0797    0.2416   1.1656
 09N  H63  H  HCH2  0   0.212   -9.6565    0.0557  -0.7840
 09N  H64  H  HCH2  0   0.217   -9.1370   -1.5964  -1.0360
 09N  H65  H  HCH2  0   0.229   -9.9547   -2.1908   1.2677
 09N  H66  H  HCH2  0   0.229  -10.4742   -0.5345   1.4921
 09N  H67  H  H     0   0.230  -12.0743   -0.7516  -0.4572
 09N  H68  H  H     0   0.234  -13.2243   -2.7784  -0.5564
 09N  H69  H  HCH2  0   0.249  -11.8079   -4.8251  -0.1341
 09N  H70  H  HCH2  0   0.249  -10.9457   -3.9849   1.1381
 09N  H71  H  H     0   0.234  -13.0573   -3.7889   2.4900
 09N  H72  H  H     0   0.230  -14.4881   -5.6359   2.4034
 09N  H73  H  HCH2  0   0.229  -14.8061   -6.5860   0.0699
 09N  H74  H  HCH2  0   0.230  -13.0936   -6.3999  -0.2422
 09N  H75  H  HCH2  0   0.216  -12.6011   -7.9819   1.6510
 09N  H76  H  HCH2  0   0.213  -14.3199   -8.1685   1.9276
 09N  H77  H  HCH2  0   0.208  -14.5841   -9.0676  -0.4070
 09N  H78  H  HCH2  0   0.208  -12.8574   -8.9092  -0.6509
 09N  H79  H  HCH2  0   0.211  -12.4529  -10.4933   1.2524
 09N  H80  H  HCH2  0   0.211  -14.1794  -10.6594   1.4724
 09N  H81  H  HCH3  0   0.216  -14.3841  -11.6011  -0.8589
 09N  H82  H  HCH3  0   0.216  -12.6415  -11.4502  -1.0613
 09N  H83  H  HCH3  0   0.226  -13.2963  -12.5663   0.1335

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
 09N  O4   C4   single  1.407  0.020  1.436
 09N  O3   C3   single  1.408  0.020  1.463
 09N  C4   C3   single  1.527  0.020  1.486
 09N  C4   C5   single  1.522  0.020  1.530
 09N  C6   O6   single  1.409  0.020  1.410
 09N  C6   C5   single  1.513  0.020  1.490
 09N  C3   C2   single  1.524  0.020  1.482
 09N  C5   O5   single  1.418  0.020  1.480
 09N  C2   O2   single  1.406  0.020  1.439
 09N  C2   C1   single  1.532  0.020  1.532
 09N  O5   C1   single  1.402  0.020  1.480
 09N  C1   O1   single  1.388  0.020  1.365
 09N  CAU  CAY  single  1.520  0.020  1.543
 09N  CAU  CAT  single  1.514  0.020  1.549
 09N  O1   CAA  single  1.414  0.020  1.399
 09N  CAY  CAZ  single  1.524  0.020  1.556
 09N  CAT  NAS  single  1.346  0.020  1.477
 09N  CAT  OAW  double  1.223  0.020  1.189
 09N  NAS  CAB  single  1.446  0.020  1.452
 09N  CAA  CAB  single  1.524  0.020  1.515
 09N  CAZ  CBA  single  1.523  0.020  1.524
 09N  CBO  CBN  single  1.522  0.020  1.526
 09N  CBA  CBB  single  1.524  0.020  1.550
 09N  CAB  CAC  single  1.543  0.020  1.545
 09N  CAC  CAD  single  1.544  0.020  1.529
 09N  CAC  OAV  single  1.408  0.020  1.386
 09N  CBN  CBM  single  1.524  0.020  1.524
 09N  CAD  OAX  single  1.409  0.020  1.385
 09N  CAD  CAE  single  1.527  0.020  1.548
 09N  CBB  CBC  single  1.523  0.020  1.535
 09N  CBC  CBD  single  1.524  0.020  1.537
 09N  CBM  CBL  single  1.523  0.020  1.533
 09N  CAE  CAF  single  1.524  0.020  1.539
 09N  CBD  CBE  single  1.523  0.020  1.536
 09N  CAG  CAF  single  1.524  0.020  1.543
 09N  CAG  CAH  single  1.523  0.020  1.547
 09N  CBL  CBK  single  1.530  0.020  1.545
 09N  CBE  CBF  single  1.530  0.020  1.544
 09N  CBK  CBP  single  1.496  0.020  1.566
 09N  CAH  CAI  single  1.524  0.020  1.565
 09N  CAI  CAJ  single  1.524  0.020  1.575
 09N  CBP  CBI  double  1.332  0.020  1.351
 09N  CBF  CBG  single  1.496  0.020  1.540
 09N  CBH  CBJ  single  1.502  0.020  1.532
 09N  CBH  CBI  single  1.503  0.020  1.557
 09N  CBG  CBJ  double  1.332  0.020  1.345
 09N  CAJ  CAK  single  1.524  0.020  1.560
 09N  CAK  CAL  single  1.523  0.020  1.553
 09N  CAL  CAM  single  1.524  0.020  1.545
 09N  CAM  CAN  single  1.523  0.020  1.535
 09N  CAN  CAO  single  1.524  0.020  1.523
 09N  CAO  CAP  single  1.523  0.020  1.540
 09N  CAP  CAQ  single  1.524  0.020  1.536
 09N  CAQ  CAR  single  1.522  0.020  1.545
 09N  CAR  H1   single  0.970  0.020  1.090
 09N  CAR  H2   single  0.970  0.020  1.090
 09N  CAR  H3   single  0.970  0.020  1.090
 09N  CAQ  H4   single  0.970  0.020  1.090
 09N  CAQ  H5   single  0.970  0.020  1.090
 09N  CAP  H6   single  0.970  0.020  1.090
 09N  CAP  H7   single  0.970  0.020  1.090
 09N  CAO  H8   single  0.970  0.020  1.090
 09N  CAO  H9   single  0.970  0.020  1.090
 09N  CAN  H10  single  0.970  0.020  1.090
 09N  CAN  H11  single  0.970  0.020  1.090
 09N  CAM  H12  single  0.970  0.020  1.090
 09N  CAM  H13  single  0.970  0.020  1.090
 09N  CAL  H14  single  0.970  0.020  1.090
 09N  CAL  H15  single  0.970  0.020  1.090
 09N  CAK  H16  single  0.970  0.020  1.090
 09N  CAK  H17  single  0.970  0.020  1.090
 09N  CAJ  H18  single  0.970  0.020  1.090
 09N  CAJ  H19  single  0.970  0.020  1.090
 09N  CAI  H20  single  0.970  0.020  1.090
 09N  CAI  H21  single  0.970  0.020  1.090
 09N  CAH  H22  single  0.970  0.020  1.090
 09N  CAH  H23  single  0.970  0.020  1.090
 09N  CAG  H24  single  0.970  0.020  1.090
 09N  CAG  H25  single  0.970  0.020  1.090
 09N  CAF  H26  single  0.970  0.020  1.090
 09N  CAF  H27  single  0.970  0.020  1.090
 09N  CAE  H28  single  0.970  0.020  1.090
 09N  CAE  H29  single  0.970  0.020  1.090
 09N  CAD  H30  single  0.970  0.020  1.090
 09N  OAX  H31  single  0.850  0.020  0.980
 09N  CAC  H32  single  0.970  0.020  1.090
 09N  OAV  H33  single  0.850  0.020  0.980
 09N  CAB  H34  single  0.970  0.020  1.090
 09N  CAA  H35  single  0.970  0.020  1.090
 09N  CAA  H36  single  0.970  0.020  1.090
 09N  C1   H37  single  0.970  0.020  1.090
 09N  C5   H38  single  0.970  0.020  1.090
 09N  C6   H39  single  0.970  0.020  1.090
 09N  C6   H40  single  0.970  0.020  1.090
 09N  O6   H41  single  0.850  0.020  0.980
 09N  C4   H42  single  0.970  0.020  1.090
 09N  O4   H43  single  0.850  0.020  0.980
 09N  C3   H44  single  0.970  0.020  1.090
 09N  O3   H45  single  0.850  0.020  0.980
 09N  C2   H46  single  0.970  0.020  1.090
 09N  O2   H47  single  0.850  0.020  0.980
 09N  NAS  H48  single  0.860  0.020  1.020
 09N  CAU  H49  single  0.970  0.020  1.090
 09N  CAU  H50  single  0.970  0.020  1.090
 09N  CAY  H51  single  0.970  0.020  1.090
 09N  CAY  H52  single  0.970  0.020  1.090
 09N  CAZ  H53  single  0.970  0.020  1.090
 09N  CAZ  H54  single  0.970  0.020  1.090
 09N  CBA  H55  single  0.970  0.020  1.090
 09N  CBA  H56  single  0.970  0.020  1.090
 09N  CBB  H57  single  0.970  0.020  1.090
 09N  CBB  H58  single  0.970  0.020  1.090
 09N  CBC  H59  single  0.970  0.020  1.090
 09N  CBC  H60  single  0.970  0.020  1.090
 09N  CBD  H61  single  0.970  0.020  1.090
 09N  CBD  H62  single  0.970  0.020  1.090
 09N  CBE  H63  single  0.970  0.020  1.090
 09N  CBE  H64  single  0.970  0.020  1.090
 09N  CBF  H65  single  0.970  0.020  1.090
 09N  CBF  H66  single  0.970  0.020  1.090
 09N  CBG  H67  single  0.930  0.020  1.080
 09N  CBJ  H68  single  0.930  0.020  1.080
 09N  CBH  H69  single  0.970  0.020  1.090
 09N  CBH  H70  single  0.970  0.020  1.090
 09N  CBI  H71  single  0.930  0.020  1.080
 09N  CBP  H72  single  0.930  0.020  1.080
 09N  CBK  H73  single  0.970  0.020  1.090
 09N  CBK  H74  single  0.970  0.020  1.090
 09N  CBL  H75  single  0.970  0.020  1.090
 09N  CBL  H76  single  0.970  0.020  1.090
 09N  CBM  H77  single  0.970  0.020  1.090
 09N  CBM  H78  single  0.970  0.020  1.090
 09N  CBN  H79  single  0.970  0.020  1.090
 09N  CBN  H80  single  0.970  0.020  1.090
 09N  CBO  H81  single  0.970  0.020  1.090
 09N  CBO  H82  single  0.970  0.020  1.090
 09N  CBO  H83  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
 09N  H3   CAR  H2   107.59  3.000
 09N  H3   CAR  H1   107.60  3.000
 09N  H2   CAR  H1   107.48  3.000
 09N  H3   CAR  CAQ  111.71  3.000
 09N  H2   CAR  CAQ  111.10  3.000
 09N  H1   CAR  CAQ  111.15  3.000
 09N  H5   CAQ  H4   106.00  3.000
 09N  H5   CAQ  CAP  109.32  3.000
 09N  H4   CAQ  CAP  109.27  3.000
 09N  H5   CAQ  CAR  109.59  3.000
 09N  H4   CAQ  CAR  109.60  3.000
 09N  CAP  CAQ  CAR  112.83  3.000
 09N  H7   CAP  H6   105.95  3.000
 09N  H7   CAP  CAO  109.38  3.000
 09N  H6   CAP  CAO  109.35  3.000
 09N  H7   CAP  CAQ  109.28  3.000
 09N  H6   CAP  CAQ  109.29  3.000
 09N  CAO  CAP  CAQ  113.32  3.000
 09N  H9   CAO  H8   105.96  3.000
 09N  H9   CAO  CAN  109.34  3.000
 09N  H8   CAO  CAN  109.29  3.000
 09N  H9   CAO  CAP  109.30  3.000
 09N  H8   CAO  CAP  109.28  3.000
 09N  CAN  CAO  CAP  113.41  3.000
 09N  H11  CAN  H10  106.00  3.000
 09N  H11  CAN  CAM  109.34  3.000
 09N  H10  CAN  CAM  109.38  3.000
 09N  H11  CAN  CAO  109.37  3.000
 09N  H10  CAN  CAO  109.40  3.000
 09N  CAM  CAN  CAO  113.11  3.000
 09N  H13  CAM  H12  105.93  3.000
 09N  H13  CAM  CAL  109.33  3.000
 09N  H12  CAM  CAL  109.21  3.000
 09N  H13  CAM  CAN  109.29  3.000
 09N  H12  CAM  CAN  109.21  3.000
 09N  CAL  CAM  CAN  113.58  3.000
 09N  H15  CAL  H14  106.02  3.000
 09N  H15  CAL  CAK  109.35  3.000
 09N  H14  CAL  CAK  109.48  3.000
 09N  H15  CAL  CAM  109.37  3.000
 09N  H14  CAL  CAM  109.46  3.000
 09N  CAK  CAL  CAM  112.93  3.000
 09N  H17  CAK  H16  105.91  3.000
 09N  H17  CAK  CAJ  109.34  3.000
 09N  H16  CAK  CAJ  109.09  3.000
 09N  H17  CAK  CAL  109.30  3.000
 09N  H16  CAK  CAL  109.13  3.000
 09N  CAJ  CAK  CAL  113.78  3.000
 09N  H19  CAJ  H18  106.06  3.000
 09N  H19  CAJ  CAI  109.34  3.000
 09N  H18  CAJ  CAI  109.63  3.000
 09N  H19  CAJ  CAK  109.35  3.000
 09N  H18  CAJ  CAK  109.54  3.000
 09N  CAI  CAJ  CAK  112.71  3.000
 09N  H21  CAI  H20  105.88  3.000
 09N  H21  CAI  CAH  109.37  3.000
 09N  H20  CAI  CAH  108.93  3.000
 09N  H21  CAI  CAJ  109.33  3.000
 09N  H20  CAI  CAJ  109.01  3.000
 09N  CAH  CAI  CAJ  114.00  3.000
 09N  H23  CAH  H22  106.11  3.000
 09N  H23  CAH  CAG  109.26  3.000
 09N  H22  CAH  CAG  109.80  3.000
 09N  H23  CAH  CAI  109.33  3.000
 09N  H22  CAH  CAI  109.64  3.000
 09N  CAG  CAH  CAI  112.49  3.000
 09N  H25  CAG  H24  105.85  3.000
 09N  H25  CAG  CAF  109.55  3.000
 09N  H24  CAG  CAF  108.84  3.000
 09N  H25  CAG  CAH  109.42  3.000
 09N  H24  CAG  CAH  108.84  3.000
 09N  CAF  CAG  CAH  114.02  3.000
 09N  H27  CAF  H26  106.38  3.000
 09N  H27  CAF  CAE  109.83  3.000
 09N  H26  CAF  CAE  109.78  3.000
 09N  H27  CAF  CAG  109.18  3.000
 09N  H26  CAF  CAG  109.66  3.000
 09N  CAE  CAF  CAG  111.86  3.000
 09N  H29  CAE  H28  105.98  3.000
 09N  H29  CAE  CAD  109.12  3.000
 09N  H28  CAE  CAD  108.48  3.000
 09N  H29  CAE  CAF  109.40  3.000
 09N  H28  CAE  CAF  109.11  3.000
 09N  CAD  CAE  CAF  114.41  3.000
 09N  H30  CAD  CAC  107.09  3.000
 09N  H30  CAD  OAX  104.63  3.000
 09N  CAC  CAD  OAX  113.35  3.000
 09N  H30  CAD  CAE  109.09  3.000
 09N  OAX  CAD  CAE  111.63  3.000
 09N  CAC  CAD  CAE  110.70  3.000
 09N  H31  OAX  CAD  108.66  3.000
 09N  H32  CAC  CAB  108.07  3.000
 09N  H32  CAC  OAV  105.36  3.000
 09N  CAB  CAC  OAV  111.47  3.000
 09N  H32  CAC  CAD  108.72  3.000
 09N  OAV  CAC  CAD  109.34  3.000
 09N  CAB  CAC  CAD  113.51  3.000
 09N  H33  OAV  CAC  108.66  3.000
 09N  H34  CAB  NAS  107.81  3.000
 09N  H34  CAB  CAA  107.14  3.000
 09N  NAS  CAB  CAA  109.07  3.000
 09N  H34  CAB  CAC  109.37  3.000
 09N  CAA  CAB  CAC  113.12  3.000
 09N  NAS  CAB  CAC  110.16  3.000
 09N  H36  CAA  H35  107.59  3.000
 09N  H36  CAA  O1   111.20  3.000
 09N  H35  CAA  O1   110.61  3.000
 09N  H36  CAA  CAB  107.55  3.000
 09N  H35  CAA  CAB  111.35  3.000
 09N  O1   CAA  CAB  108.51  3.000
 09N  C1   O1   CAA  115.13  3.000
 09N  H37  C1   C2   110.07  3.000
 09N  H37  C1   O5   104.91  3.000
 09N  C2   C1   O5   109.95  3.000
 09N  H37  C1   O1   110.86  3.000
 09N  O5   C1   O1   112.45  3.000
 09N  C2   C1   O1   108.58  3.000
 09N  C5   O5   C1   114.66  3.000
 09N  H38  C5   C4   106.73  3.000
 09N  H38  C5   C6   107.21  3.000
 09N  C4   C5   C6   112.84  3.000
 09N  H38  C5   O5   110.25  3.000
 09N  C6   C5   O5   108.21  3.000
 09N  C4   C5   O5   111.50  3.000
 09N  H40  C6   H39  107.06  3.000
 09N  H40  C6   O6   111.73  3.000
 09N  H39  C6   O6   111.68  3.000
 09N  H40  C6   C5   110.28  3.000
 09N  H39  C6   C5   107.73  3.000
 09N  O6   C6   C5   108.30  3.000
 09N  H41  O6   C6   108.02  3.000
 09N  H42  C4   C3   108.37  3.000
 09N  H42  C4   O4   110.98  3.000
 09N  C3   C4   O4   111.65  3.000
 09N  H42  C4   C5   107.57  3.000
 09N  C3   C4   C5   108.94  3.000
 09N  O4   C4   C5   109.23  3.000
 09N  H43  O4   C4   107.77  3.000
 09N  H44  C3   C2   108.92  3.000
 09N  H44  C3   O3   110.66  3.000
 09N  C2   C3   O3   111.85  3.000
 09N  H44  C3   C4   107.92  3.000
 09N  C2   C3   C4   109.69  3.000
 09N  O3   C3   C4   107.71  3.000
 09N  H45  O3   C3   108.24  3.000
 09N  H46  C2   O2   110.86  3.000
 09N  H46  C2   C3   108.25  3.000
 09N  O2   C2   C3   108.20  3.000
 09N  H46  C2   C1   106.87  3.000
 09N  O2   C2   C1   112.60  3.000
 09N  C3   C2   C1   109.99  3.000
 09N  H47  O2   C2   108.83  3.000
 09N  H48  NAS  CAT  118.13  3.000
 09N  H48  NAS  CAB  117.02  3.000
 09N  CAT  NAS  CAB  124.51  3.000
 09N  CAU  CAT  OAW  122.65  3.000
 09N  OAW  CAT  NAS  122.92  3.000
 09N  CAU  CAT  NAS  114.42  3.000
 09N  H50  CAU  H49  105.92  3.000
 09N  H50  CAU  CAY  109.72  3.000
 09N  H49  CAU  CAY  110.12  3.000
 09N  H50  CAU  CAT  109.08  3.000
 09N  H49  CAU  CAT  108.10  3.000
 09N  CAY  CAU  CAT  113.61  3.000
 09N  H52  CAY  H51  106.53  3.000
 09N  H52  CAY  CAZ  109.48  3.000
 09N  H51  CAY  CAZ  109.01  3.000
 09N  H52  CAY  CAU  109.98  3.000
 09N  H51  CAY  CAU  109.41  3.000
 09N  CAZ  CAY  CAU  112.26  3.000
 09N  H54  CAZ  H53  106.13  3.000
 09N  H54  CAZ  CBA  109.42  3.000
 09N  H53  CAZ  CBA  109.45  3.000
 09N  H54  CAZ  CAY  109.19  3.000
 09N  H53  CAZ  CAY  109.82  3.000
 09N  CBA  CAZ  CAY  112.62  3.000
 09N  H56  CBA  H55  105.98  3.000
 09N  H56  CBA  CBB  109.33  3.000
 09N  H55  CBA  CBB  109.16  3.000
 09N  H56  CBA  CAZ  109.29  3.000
 09N  H55  CBA  CAZ  109.16  3.000
 09N  CBB  CBA  CAZ  113.64  3.000
 09N  H58  CBB  H57  106.08  3.000
 09N  H58  CBB  CBC  109.47  3.000
 09N  H57  CBB  CBC  109.40  3.000
 09N  H58  CBB  CBA  109.29  3.000
 09N  H57  CBB  CBA  109.52  3.000
 09N  CBC  CBB  CBA  112.85  3.000
 09N  H60  CBC  H59  105.97  3.000
 09N  H60  CBC  CBD  109.30  3.000
 09N  H59  CBC  CBD  109.14  3.000
 09N  H60  CBC  CBB  109.26  3.000
 09N  H59  CBC  CBB  109.17  3.000
 09N  CBD  CBC  CBB  113.70  3.000
 09N  H62  CBD  H61  106.12  3.000
 09N  H62  CBD  CBE  109.53  3.000
 09N  H61  CBD  CBE  109.40  3.000
 09N  H62  CBD  CBC  109.40  3.000
 09N  H61  CBD  CBC  109.53  3.000
 09N  CBE  CBD  CBC  112.65  3.000
 09N  H64  CBE  H63  106.11  3.000
 09N  H64  CBE  CBF  109.18  3.000
 09N  H63  CBE  CBF  109.10  3.000
 09N  H64  CBE  CBD  109.49  3.000
 09N  H63  CBE  CBD  109.29  3.000
 09N  CBF  CBE  CBD  113.41  3.000
 09N  H66  CBF  H65  106.25  3.000
 09N  H66  CBF  CBG  109.25  3.000
 09N  H65  CBF  CBG  111.40  3.000
 09N  H66  CBF  CBE  108.60  3.000
 09N  H65  CBF  CBE  109.67  3.000
 09N  CBG  CBF  CBE  111.50  3.000
 09N  H67  CBG  CBJ  117.09  3.000
 09N  H67  CBG  CBF  114.78  3.000
 09N  CBJ  CBG  CBF  128.10  3.000
 09N  H68  CBJ  CBH  114.58  3.000
 09N  H68  CBJ  CBG  117.69  3.000
 09N  CBH  CBJ  CBG  127.72  3.000
 09N  H70  CBH  H69  106.51  3.000
 09N  H70  CBH  CBI  109.35  3.000
 09N  H69  CBH  CBI  110.83  3.000
 09N  H70  CBH  CBJ  110.76  3.000
 09N  H69  CBH  CBJ  109.20  3.000
 09N  CBI  CBH  CBJ  110.15  3.000
 09N  H71  CBI  CBP  117.84  3.000
 09N  H71  CBI  CBH  114.56  3.000
 09N  CBP  CBI  CBH  127.57  3.000
 09N  H72  CBP  CBK  114.91  3.000
 09N  H72  CBP  CBI  117.28  3.000
 09N  CBK  CBP  CBI  127.79  3.000
 09N  H74  CBK  H73  106.30  3.000
 09N  H74  CBK  CBL  109.55  3.000
 09N  H73  CBK  CBL  108.64  3.000
 09N  H74  CBK  CBP  111.11  3.000
 09N  H73  CBK  CBP  109.22  3.000
 09N  CBL  CBK  CBP  111.85  3.000
 09N  H76  CBL  H75  106.18  3.000
 09N  H76  CBL  CBM  109.44  3.000
 09N  H75  CBL  CBM  109.50  3.000
 09N  H76  CBL  CBK  109.20  3.000
 09N  H75  CBL  CBK  109.18  3.000
 09N  CBM  CBL  CBK  113.10  3.000
 09N  H78  CBM  H77  106.06  3.000
 09N  H78  CBM  CBN  109.32  3.000
 09N  H77  CBM  CBN  109.29  3.000
 09N  H78  CBM  CBL  109.38  3.000
 09N  H77  CBM  CBL  109.51  3.000
 09N  CBN  CBM  CBL  113.04  3.000
 09N  H80  CBN  H79  106.01  3.000
 09N  H80  CBN  CBO  109.64  3.000
 09N  H79  CBN  CBO  109.60  3.000
 09N  H80  CBN  CBM  109.18  3.000
 09N  H79  CBN  CBM  109.29  3.000
 09N  CBO  CBN  CBM  112.88  3.000
 09N  H83  CBO  H82  107.64  3.000
 09N  H83  CBO  H81  107.56  3.000
 09N  H82  CBO  H81  107.53  3.000
 09N  H83  CBO  CBN  111.62  3.000
 09N  H82  CBO  CBN  111.13  3.000
 09N  H81  CBO  CBN  111.16  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
 09N  CONST_01  CAU  CAT  NAS  CAB   180.00   0.0  0
 09N  CONST_02  OAW  CAT  NAS  CAB     0.00   0.0  0
 09N  CONST_03  H48  NAS  CAT  OAW   180.00   0.0  0
 09N  CONST_04  H48  NAS  CAT  CAU     0.00   0.0  0
 09N  Var_01    C1   O1   CAA  CAB  -158.09  30.0  1
 09N  Var_02    H35  CAA  O1   C1     79.50  30.0  3
 09N  Var_03    H36  CAA  O1   C1    -39.99  30.0  3
 09N  Var_04    CBH  CBJ  CBG  CBF     2.90   0.0  2
 09N  Var_05    CBK  CBP  CBI  CBH     2.95   0.0  2
 09N  Var_06    CAO  CAP  CAQ  CAR   179.93  30.0  1
 09N  Var_07    CAN  CAO  CAP  CAQ  -179.98  30.0  1
 09N  Var_08    CAM  CAN  CAO  CAP   179.84  30.0  1
 09N  Var_09    CAL  CAM  CAN  CAO  -179.55  30.0  1
 09N  Var_10    CAK  CAL  CAM  CAN   179.57  30.0  1
 09N  Var_11    CAJ  CAK  CAL  CAM  -178.97  30.0  1
 09N  Var_12    CAI  CAJ  CAK  CAL   179.09  30.0  1
 09N  Var_13    CAH  CAI  CAJ  CAK  -178.15  30.0  1
 09N  Var_14    CAG  CAH  CAI  CAJ   178.12  30.0  1
 09N  Var_15    CAF  CAG  CAH  CAI  -177.11  30.0  1
 09N  Var_16    CAE  CAF  CAG  CAH   176.56  30.0  3
 09N  Var_17    CAD  CAE  CAF  CAG  -177.55  30.0  1
 09N  Var_18    CAY  CAU  CAT  NAS   162.60  30.0  1
 09N  Var_19    CAZ  CAY  CAU  CAT  -175.09  30.0  3
 09N  Var_20    CAY  CAU  CAT  OAW   -18.22  30.0  1
 09N  Var_21    CBA  CAZ  CAY  CAU  -178.71  30.0  3
 09N  Var_22    CBB  CBA  CAZ  CAY  -177.47  30.0  3
 09N  Var_23    CBC  CBB  CBA  CAZ  -179.46  30.0  3
 09N  Var_24    CBD  CBC  CBB  CBA  -178.49  30.0  3
 09N  Var_25    CBE  CBD  CBC  CBB  -179.13  30.0  3
 09N  Var_26    CBF  CBE  CBD  CBC  -178.30  30.0  3
 09N  Var_27    CBG  CBF  CBE  CBD   178.98  30.0  3
 09N  Var_28    CBJ  CBG  CBF  CBE   119.06  30.0  3
 09N  Var_29    CBI  CBH  CBJ  CBG   116.62  30.0  2
 09N  Var_30    CBP  CBI  CBH  CBJ   114.15  30.0  3
 09N  Var_31    CBL  CBK  CBP  CBI   120.40  30.0  1
 09N  Var_32    CBM  CBL  CBK  CBP   179.72  30.0  2
 09N  Var_33    CBN  CBM  CBL  CBK  -178.60  30.0  2
 09N  Var_34    CBO  CBN  CBM  CBL  -179.11  30.0  1
 09N  Var_35    H68  CBJ  CBG  CBF  -178.55   0.0  2
 09N  Var_36    H67  CBG  CBJ  CBH  -179.09   0.0  2
 09N  Var_37    H72  CBP  CBI  CBH  -178.52   0.0  2
 09N  Var_38    H71  CBI  CBP  CBK  -179.06   0.0  2
 09N  Var_39    H6   CAP  CAQ  CAR   -57.85  30.0  1
 09N  Var_40    H7   CAP  CAQ  CAR    57.68  30.0  1
 09N  Var_41    H8   CAO  CAP  CAQ   -57.79  30.0  1
 09N  Var_42    H9   CAO  CAP  CAQ    57.75  30.0  1
 09N  Var_43    H10  CAN  CAO  CAP   -57.97  30.0  1
 09N  Var_44    H11  CAN  CAO  CAP    57.72  30.0  1
 09N  Var_45    H1   CAR  CAQ  CAP   -60.19  30.0  3
 09N  Var_46    H2   CAR  CAQ  CAP    59.45  30.0  3
 09N  Var_47    H3   CAR  CAQ  CAP   179.61  30.0  3
 09N  Var_48    H12  CAM  CAN  CAO   -57.39  30.0  1
 09N  Var_49    H13  CAM  CAN  CAO    58.07  30.0  1
 09N  Var_50    H4   CAQ  CAP  CAO    57.73  30.0  3
 09N  Var_51    H5   CAQ  CAP  CAO   -57.87  30.0  3
 09N  Var_52    H14  CAL  CAM  CAN   -58.19  30.0  1
 09N  Var_53    H15  CAL  CAM  CAN    57.56  30.0  1
 09N  Var_54    H6   CAP  CAO  CAN    57.83  30.0  3
 09N  Var_55    H7   CAP  CAO  CAN   -57.78  30.0  3
 09N  Var_56    H16  CAK  CAL  CAM   -56.89  30.0  1
 09N  Var_57    H17  CAK  CAL  CAM    58.50  30.0  1
 09N  Var_58    H8   CAO  CAN  CAM    57.65  30.0  3
 09N  Var_59    H9   CAO  CAN  CAM   -57.91  30.0  3
 09N  Var_60    H18  CAJ  CAK  CAL   -58.57  30.0  1
 09N  Var_61    H19  CAJ  CAK  CAL    57.27  30.0  1
 09N  Var_62    H10  CAN  CAM  CAL    58.25  30.0  3
 09N  Var_63    H11  CAN  CAM  CAL   -57.42  30.0  3
 09N  Var_64    H20  CAI  CAJ  CAK   -56.21  30.0  1
 09N  Var_65    H21  CAI  CAJ  CAK    59.10  30.0  1
 09N  Var_66    H12  CAM  CAL  CAK    57.41  30.0  3
 09N  Var_67    H13  CAM  CAL  CAK   -58.07  30.0  3
 09N  Var_68    H22  CAH  CAI  CAJ   -59.39  30.0  1
 09N  Var_69    H23  CAH  CAI  CAJ    56.55  30.0  1
 09N  Var_70    H14  CAL  CAK  CAJ    58.80  30.0  3
 09N  Var_71    H15  CAL  CAK  CAJ   -56.96  30.0  3
 09N  Var_72    H24  CAG  CAH  CAI   -55.41  30.0  1
 09N  Var_73    H25  CAG  CAH  CAI    59.82  30.0  1
 09N  Var_74    H16  CAK  CAJ  CAI    56.99  30.0  3
 09N  Var_75    H17  CAK  CAJ  CAI   -58.40  30.0  3
 09N  Var_76    H26  CAF  CAG  CAH   -61.40  30.0  3
 09N  Var_77    H27  CAF  CAG  CAH    54.79  30.0  3
 09N  Var_78    H18  CAJ  CAI  CAH    59.56  30.0  3
 09N  Var_79    H19  CAJ  CAI  CAH   -56.31  30.0  3
 09N  Var_80    H28  CAE  CAF  CAG   -55.84  30.0  1
 09N  Var_81    H29  CAE  CAF  CAG    59.68  30.0  1
 09N  Var_82    H20  CAI  CAH  CAG    56.14  30.0  3
 09N  Var_83    H21  CAI  CAH  CAG   -59.15  30.0  3
 09N  Var_84    H22  CAH  CAG  CAF    60.49  30.0  3
 09N  Var_85    H23  CAH  CAG  CAF   -55.50  30.0  3
 09N  Var_86    H24  CAG  CAF  CAE    54.86  30.0  1
 09N  Var_87    H25  CAG  CAF  CAE   -60.44  30.0  1
 09N  Var_88    H26  CAF  CAE  CAD    60.48  30.0  3
 09N  Var_89    H27  CAF  CAE  CAD   -56.15  30.0  3
 09N  Var_90    H49  CAU  CAT  NAS   -74.86  30.0  1
 09N  Var_91    H50  CAU  CAT  NAS    39.86  30.0  1
 09N  Var_92    H51  CAY  CAU  CAT   -53.93  30.0  3
 09N  Var_93    H52  CAY  CAU  CAT    62.76  30.0  3
 09N  Var_94    H49  CAU  CAT  OAW   104.32  30.0  1
 09N  Var_95    H50  CAU  CAT  OAW  -140.95  30.0  1
 09N  Var_96    H53  CAZ  CAY  CAU   -56.45  30.0  3
 09N  Var_97    H54  CAZ  CAY  CAU    59.53  30.0  3
 09N  Var_98    H55  CBA  CAZ  CAY   -55.37  30.0  3
 09N  Var_99    H56  CBA  CAZ  CAY    60.11  30.0  3
 09N  Var_100   H49  CAU  CAY  CAZ    63.49  30.0  1
 09N  Var_101   H50  CAU  CAY  CAZ   -52.71  30.0  1
 09N  Var_102   H57  CBB  CBA  CAZ   -57.32  30.0  3
 09N  Var_103   H58  CBB  CBA  CAZ    58.49  30.0  3
 09N  Var_104   H51  CAY  CAZ  CBA    59.91  30.0  2
 09N  Var_105   H52  CAY  CAZ  CBA   -56.27  30.0  2
 09N  Var_106   H59  CBC  CBB  CBA   -56.37  30.0  3
 09N  Var_107   H60  CBC  CBB  CBA    59.11  30.0  3
 09N  Var_108   H53  CAZ  CBA  CBB    60.06  30.0  1
 09N  Var_109   H54  CAZ  CBA  CBB   -55.84  30.0  1
 09N  Var_110   H61  CBD  CBC  CBB   -57.13  30.0  3
 09N  Var_111   H62  CBD  CBC  CBB    58.80  30.0  3
 09N  Var_112   H55  CBA  CBB  CBC    58.44  30.0  2
 09N  Var_113   H56  CBA  CBB  CBC   -57.07  30.0  2
 09N  Var_114   H63  CBE  CBD  CBC   -56.34  30.0  3
 09N  Var_115   H64  CBE  CBD  CBC    59.49  30.0  3
 09N  Var_116   H57  CBB  CBC  CBD    59.31  30.0  1
 09N  Var_117   H58  CBB  CBC  CBD   -56.54  30.0  1
 09N  Var_118   H65  CBF  CBE  CBD   -57.16  30.0  3
 09N  Var_119   H66  CBF  CBE  CBD    58.55  30.0  3
 09N  Var_120   H59  CBC  CBD  CBE    58.73  30.0  2
 09N  Var_121   H60  CBC  CBD  CBE   -56.75  30.0  2
 09N  Var_122   H67  CBG  CBF  CBE   -58.99  30.0  3
 09N  Var_123   H61  CBD  CBE  CBF    59.63  30.0  1
 09N  Var_124   H62  CBD  CBE  CBF   -56.30  30.0  1
 09N  Var_125   H63  CBE  CBF  CBG    56.92  30.0  1
 09N  Var_126   H64  CBE  CBF  CBG   -58.64  30.0  1
 09N  Var_127   H69  CBH  CBJ  CBG  -121.46  30.0  2
 09N  Var_128   H70  CBH  CBJ  CBG    -4.47  30.0  2
 09N  Var_129   H71  CBI  CBH  CBJ   -63.89  30.0  3
 09N  Var_130   H65  CBF  CBG  CBJ    -3.82  30.0  1
 09N  Var_131   H66  CBF  CBG  CBJ  -120.90  30.0  1
 09N  Var_132   H73  CBK  CBP  CBI  -119.31  30.0  1
 09N  Var_133   H74  CBK  CBP  CBI    -2.36  30.0  1
 09N  Var_134   H68  CBJ  CBH  CBI   -61.96  30.0  3
 09N  Var_135   H75  CBL  CBK  CBP   -58.10  30.0  2
 09N  Var_136   H76  CBL  CBK  CBP    57.60  30.0  2
 09N  Var_137   H69  CBH  CBI  CBP    -6.79  30.0  1
 09N  Var_138   H70  CBH  CBI  CBP  -123.91  30.0  1
 09N  Var_139   H77  CBM  CBL  CBK   -56.48  30.0  2
 09N  Var_140   H78  CBM  CBL  CBK    59.35  30.0  2
 09N  Var_141   H79  CBN  CBM  CBL   -56.87  30.0  1
 09N  Var_142   H80  CBN  CBM  CBL    58.68  30.0  1
 09N  Var_143   H72  CBP  CBK  CBL   -58.15  30.0  3
 09N  Var_144   H81  CBO  CBN  CBM   -58.97  30.0  3
 09N  Var_145   H82  CBO  CBN  CBM    60.76  30.0  3
 09N  Var_146   H83  CBO  CBN  CBM  -179.06  30.0  3
 09N  Var_147   H73  CBK  CBL  CBM    59.10  30.0  3
 09N  Var_148   H74  CBK  CBL  CBM   -56.63  30.0  3
 09N  Var_149   H75  CBL  CBM  CBN    59.40  30.0  3
 09N  Var_150   H76  CBL  CBM  CBN   -56.60  30.0  3
 09N  Var_151   H77  CBM  CBN  CBO    58.66  30.0  3
 09N  Var_152   H78  CBM  CBN  CBO   -57.02  30.0  3
 09N  Var_153   H68  CBJ  CBG  H67    -0.54   0.0  2
 09N  Var_154   H72  CBP  CBI  H71    -0.53   0.0  2

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
 09N  chir_01  CAD  CAC  OAX  CAE  positiv
 09N  chir_02  CAC  OAV  CAD  CAB  positiv
 09N  chir_03  CAB  NAS  CAC  CAA  positiv
 09N  chir_04  C1   O5   O1   C2   positiv
 09N  chir_05  C5   O5   C6   C4   positiv
 09N  chir_06  C4   O4   C5   C3   negativ
 09N  chir_07  C3   O3   C2   C4   positiv
 09N  chir_08  C2   O2   C3   C1   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
 09N  plan-1  CAB  0.020
 09N  plan-1  NAS  0.020
 09N  plan-1  CAT  0.020
 09N  plan-1  OAW  0.020
 09N  plan-1  CAU  0.020
 09N  plan-1  H48  0.020
 09N  plan-2  CBH  0.020
 09N  plan-2  CBI  0.020
 09N  plan-2  CBP  0.020
 09N  plan-2  CBK  0.020
 09N  plan-2  H71  0.020
 09N  plan-2  H72  0.020
 09N  plan-3  CBF  0.020
 09N  plan-3  CBG  0.020
 09N  plan-3  CBJ  0.020
 09N  plan-3  CBH  0.020
 09N  plan-3  H67  0.020
 09N  plan-3  H68  0.020

