# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 08:15:58 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)\C)C2=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
 D1S  D1S  '(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate'  ligand  95  45  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D1S
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
 D1S  CAA   C  CH3   0  -0.402    4.5680  -1.2534  -3.7634
 D1S  CAC   C  CH3   0  -0.773    1.6128  -4.9594   0.6453
 D1S  CAD   C  CH3   0  -0.730    4.7719   2.2787  -1.9192
 D1S  CAE   C  CH3   0  -0.671   -2.6111   2.1031  -0.1880
 D1S  CAF   C  CH3   0  -0.665    3.9273   4.4164   0.9713
 D1S  CAG   C  CH3   0  -0.528   -8.3939   2.4376  -2.2298
 D1S  CAH   C  CH3   0  -0.521  -10.4921   1.6467  -1.4374
 D1S  NAI   N  NH2   0  -0.831    8.3864   0.6030   0.4270
 D1S  OAJ   O  O     0  -0.511    6.5377   0.7185   1.7364
 D1S  OAK   O  O     0  -0.440   -0.1993  -1.9693  -0.5901
 D1S  OAL   O  O     0  -0.381   -5.5895  -3.0243   1.2030
 D1S  OAM   O  O     0  -0.402   -0.8424  -1.4140   2.2293
 D1S  OAN   O  OH1   0  -0.679    1.1086   4.6481   1.3453
 D1S  CAO   C  C1    0  -0.240    3.8107  -3.1220  -0.5375
 D1S  CAP   C  C1    0  -0.248    2.3921  -2.8425  -0.4966
 D1S  CAQ   C  C1    0  -0.229    4.7438  -2.2553  -0.9575
 D1S  CAR   C  C1    0  -0.195    3.6311   2.0697   0.3038
 D1S  CAS   C  CR16  0  -0.432   -3.3252  -3.4168   0.7904
 D1S  CAT   C  CH2   0  -0.500   -7.1188   0.8423   0.0006
 D1S  CAU   C  CH2   0  -0.234   -6.5809  -0.4740   0.5428
 D1S  CAV   C  CH2   0  -0.253   -8.4905   0.6386  -0.6282
 D1S  CAW   C  CH2   0  -0.497   -2.5794   0.7474   1.9384
 D1S  CAX   C  CH2   0  -0.436   -0.6168   2.2599   1.3906
 D1S  NAY   N  NH1   0  -0.673   -5.2888  -0.2535   1.1708
 D1S  NAZ   N  NH1   0  -0.750   -0.9258  -3.6516   0.6963
 D1S  OBA   O  O2    0  -0.482    5.1926  -0.6393  -2.6610
 D1S  OBB   O  O2    0  -0.473    1.0123   1.3710  -0.1138
 D1S  OBC   O  O2    0  -0.491    6.4088   0.1700  -0.4515
 D1S  CBD   C  C     0   0.717    7.0671   0.5149   0.6643
 D1S  CBE   C  C     0  -0.060    1.4176  -3.6169   0.0135
 D1S  CBF   C  C     0   0.087    4.4274   1.5690  -0.6417
 D1S  CBG   C  C     0   0.553    0.0587  -3.0081  -0.0093
 D1S  CBH   C  CR6   0   0.294   -2.0883  -2.9526   0.9728
 D1S  CBI   C  CR6   0  -0.145   -2.9768  -0.6623   1.6052
 D1S  CBJ   C  CR6   0   0.271   -4.2316  -1.0800   1.2575
 D1S  CBK   C  CR6   0   0.353   -4.4738  -2.5609   1.0982
 D1S  CBL   C  CR6   0   0.350   -1.8975  -1.6238   1.6583
 D1S  CBM   C  CH1   0  -0.232   -1.7223   1.3742   0.8143
 D1S  CBN   C  CH1   0  -0.335    2.9628   3.4149   0.3215
 D1S  CBO   C  CH1   0  -0.018    4.5139  -0.8517  -1.4496
 D1S  CBP   C  CH1   0   0.064    1.6372   3.3600   1.1073
 D1S  CBQ   C  CH1   0   0.061    0.5124   2.5805   0.4083
 D1S  CBR   C  CH1   0  -0.040    4.9797   0.1837  -0.4169
 D1S  NBS   N  NT    0  -0.406   -9.1010   1.8663  -1.1031
 D1S  H1AA  H  HCH3  0   0.239    5.1545  -1.0161  -4.6496
 D1S  H2AA  H  HCH3  0   0.212    4.5189  -2.3430  -3.6627
 D1S  H3AA  H  HCH3  0   0.206    3.5479  -0.8799  -3.9115
 D1S  H1AB  H  HCH3  0   0.210    0.0146   1.4444  -1.9332
 D1S  H2AB  H  HCH3  0   0.206    1.7033   1.9818  -1.9861
 D1S  H3AB  H  HCH3  0   0.226    1.3214   0.2661  -1.7764
 D1S  H1AC  H  HCH3  0   0.269    2.6402  -5.3039   0.5590
 D1S  H2AC  H  HCH3  0   0.258    1.3659  -4.9415   1.7089
 D1S  H3AC  H  HCH3  0   0.257    0.9833  -5.7194   0.1771
 D1S  H1AD  H  HCH3  0   0.235    4.5508   3.3432  -1.8634
 D1S  H2AD  H  HCH3  0   0.237    5.8325   2.1819  -2.1531
 D1S  H3AD  H  HCH3  0   0.239    4.2239   1.8739  -2.7723
 D1S  H1AE  H  HCH3  0   0.216   -3.1228   2.9479   0.2805
 D1S  H2AE  H  HCH3  0   0.229   -2.0439   2.4900  -1.0364
 D1S  H3AE  H  HCH3  0   0.224   -3.3771   1.4375  -0.5933
 D1S  H1AF  H  HCH3  0   0.240    4.8753   4.4285   0.4347
 D1S  H2AF  H  HCH3  0   0.229    3.5348   5.4339   0.9618
 D1S  H3AF  H  HCH3  0   0.222    4.1414   4.1394   2.0064
 D1S  H1AG  H  HCH3  0   0.235   -8.8918   3.3536  -2.5495
 D1S  H2AG  H  HCH3  0   0.235   -7.3724   2.7024  -1.9587
 D1S  H3AG  H  HCH3  0   0.190   -8.3463   1.7598  -3.0976
 D1S  H1AH  H  HCH3  0   0.190  -10.6343   0.9201  -2.2535
 D1S  H2AH  H  HCH3  0   0.232  -11.0359   1.2773  -0.5666
 D1S  H3AH  H  HCH3  0   0.232  -10.9561   2.5847  -1.7458
 D1S  H1AI  H  HNH2  0   0.405    8.7850   0.3462  -0.4594
 D1S  H2AI  H  HNH2  0   0.406    9.0139   0.7582   1.1962
 D1S  HOAN  H  HOH1  0   0.456    1.6005   5.0577   2.0622
 D1S  HAO   H  H     0   0.262    4.1499  -4.0904  -0.1887
 D1S  HAP   H  H     0   0.266    2.0694  -1.8907  -0.8984
 D1S  HAQ   H  H     0   0.268    5.7812  -2.5755  -0.9373
 D1S  HAR   H  H     0   0.219    3.4909   1.4748   1.2032
 D1S  HAS   H  HCR6  0   0.295   -3.5313  -4.4093   0.4089
 D1S  H1AT  H  HCH2  0   0.236   -7.2023   1.5760   0.8085
 D1S  H2AT  H  HCH2  0   0.238   -6.4097   1.2432  -0.7285
 D1S  H1AU  H  HCH2  0   0.230   -7.2934  -0.8961   1.2560
 D1S  H2AU  H  HCH2  0   0.241   -6.4850  -1.1859  -0.2770
 D1S  H1AV  H  HCH2  0   0.189   -8.4135  -0.1128  -1.4352
 D1S  H2AV  H  HCH2  0   0.230   -9.1534   0.2077   0.1281
 D1S  H1AW  H  HCH2  0   0.231   -3.4411   1.3850   2.1559
 D1S  H2AW  H  HCH2  0   0.255   -2.0064   0.7263   2.8681
 D1S  H1AX  H  HCH2  0   0.224   -1.0335   3.1923   1.7824
 D1S  H2AX  H  HCH2  0   0.219   -0.1731   1.7347   2.2441
 D1S  HNAY  H  HNH1  0   0.397   -5.0985   0.7083   1.4042
 D1S  HNAZ  H  HNH1  0   0.425   -0.8583  -4.6289   0.9369
 D1S  HBM   H  HCH1  0   0.269   -1.2249   0.5541   0.2925
 D1S  HBN   H  HCH1  0   0.231    2.7563   3.7556  -0.6989
 D1S  HBO   H  HCH1  0   0.231    3.4403  -0.6654  -1.5862
 D1S  HBP   H  HCH1  0   0.193    1.8555   2.8604   2.0659
 D1S  HBQ   H  HCH1  0   0.205    0.1276   3.2135  -0.4059
 D1S  HBR   H  HCH1  0   0.266    4.6308  -0.1668   0.5586
 D1S  CAB   C  CH3   0  -0.406    1.0122   1.2764  -1.5114

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
 D1S  OAK  CBG   double  1.218  0.020  1.218
 D1S  CAA  OBA   single  1.408  0.020  1.408
 D1S  OBA  CBO   single  1.405  0.020  1.405
 D1S  NAI  CBD   single  1.343  0.020  1.343
 D1S  CBG  NAZ   single  1.372  0.020  1.372
 D1S  CBG  CBE   single  1.489  0.020  1.489
 D1S  OBC  CBD   single  1.341  0.020  1.341
 D1S  OBC  CBR   single  1.430  0.020  1.430
 D1S  CBD  OAJ   double  1.213  0.020  1.213
 D1S  NAZ  CBH   single  1.384  0.020  1.384
 D1S  CAC  CBE   single  1.497  0.020  1.497
 D1S  CAP  CBE   double  1.345  0.020  1.345
 D1S  CAP  CAO   single  1.446  0.020  1.446
 D1S  CBO  CBR   single  1.535  0.020  1.535
 D1S  CBO  CAQ   single  1.505  0.020  1.505
 D1S  CBR  CBF   single  1.508  0.020  1.508
 D1S  CAO  CAQ   double  1.341  0.020  1.341
 D1S  CAS  CBH   double  1.334  0.020  1.334
 D1S  CAS  CBK   single  1.465  0.020  1.465
 D1S  CBH  CBL   single  1.507  0.020  1.507
 D1S  CAD  CBF   single  1.501  0.020  1.501
 D1S  CBF  CAR   double  1.334  0.020  1.334
 D1S  OAL  CBK   double  1.213  0.020  1.213
 D1S  CBK  CBJ   single  1.509  0.020  1.509
 D1S  CBL  OAM   double  1.218  0.020  1.218
 D1S  CBL  CBI   single  1.446  0.020  1.446
 D1S  CAR  CBN   single  1.502  0.020  1.502
 D1S  CBJ  CBI   double  1.368  0.020  1.368
 D1S  CBJ  NAY   single  1.345  0.020  1.345
 D1S  CAG  NBS   single  1.448  0.020  1.448
 D1S  CBI  CAW   single  1.502  0.020  1.502
 D1S  CAH  NBS   single  1.447  0.020  1.447
 D1S  CAE  CBM   single  1.525  0.020  1.525
 D1S  CBN  CAF   single  1.535  0.020  1.535
 D1S  CBN  CBP   single  1.542  0.020  1.542
 D1S  NBS  CAV   single  1.451  0.020  1.451
 D1S  NAY  CAU   single  1.453  0.020  1.453
 D1S  CAW  CBM   single  1.546  0.020  1.546
 D1S  CAT  CAU   single  1.522  0.020  1.522
 D1S  CAT  CAV   single  1.523  0.020  1.523
 D1S  CBM  CAX   single  1.529  0.020  1.529
 D1S  CAX  CBQ   single  1.531  0.020  1.531
 D1S  CBQ  CBP   single  1.537  0.020  1.537
 D1S  CBQ  OBB   single  1.409  0.020  1.409
 D1S  CBP  OAN   single  1.413  0.020  1.413
 D1S  OBB  CAB   single  1.401  0.020  1.401
 D1S  CAA  H1AA  single  0.970  0.020  1.090
 D1S  CAA  H2AA  single  0.970  0.020  1.090
 D1S  CAA  H3AA  single  0.970  0.020  1.090
 D1S  CAB  H1AB  single  0.970  0.020  1.090
 D1S  CAB  H2AB  single  0.970  0.020  1.090
 D1S  CAB  H3AB  single  0.970  0.020  1.090
 D1S  CAC  H1AC  single  0.970  0.020  1.090
 D1S  CAC  H2AC  single  0.970  0.020  1.090
 D1S  CAC  H3AC  single  0.970  0.020  1.090
 D1S  CAD  H1AD  single  0.970  0.020  1.090
 D1S  CAD  H2AD  single  0.970  0.020  1.090
 D1S  CAD  H3AD  single  0.970  0.020  1.090
 D1S  CAE  H1AE  single  0.970  0.020  1.090
 D1S  CAE  H2AE  single  0.970  0.020  1.090
 D1S  CAE  H3AE  single  0.970  0.020  1.090
 D1S  CAF  H1AF  single  0.970  0.020  1.090
 D1S  CAF  H2AF  single  0.970  0.020  1.090
 D1S  CAF  H3AF  single  0.970  0.020  1.090
 D1S  CAG  H1AG  single  0.970  0.020  1.090
 D1S  CAG  H2AG  single  0.970  0.020  1.090
 D1S  CAG  H3AG  single  0.970  0.020  1.090
 D1S  CAH  H1AH  single  0.970  0.020  1.090
 D1S  CAH  H2AH  single  0.970  0.020  1.090
 D1S  CAH  H3AH  single  0.970  0.020  1.090
 D1S  NAI  H1AI  single  0.860  0.020  1.020
 D1S  NAI  H2AI  single  0.860  0.020  1.020
 D1S  OAN  HOAN  single  0.850  0.020  0.980
 D1S  CAO  HAO   single  0.930  0.020  1.080
 D1S  CAP  HAP   single  0.930  0.020  1.080
 D1S  CAQ  HAQ   single  0.930  0.020  1.080
 D1S  CAR  HAR   single  0.930  0.020  1.080
 D1S  CAS  HAS   single  0.930  0.020  1.080
 D1S  CAT  H1AT  single  0.970  0.020  1.090
 D1S  CAT  H2AT  single  0.970  0.020  1.090
 D1S  CAU  H1AU  single  0.970  0.020  1.090
 D1S  CAU  H2AU  single  0.970  0.020  1.090
 D1S  CAV  H1AV  single  0.970  0.020  1.090
 D1S  CAV  H2AV  single  0.970  0.020  1.090
 D1S  CAW  H1AW  single  0.970  0.020  1.090
 D1S  CAW  H2AW  single  0.970  0.020  1.090
 D1S  CAX  H1AX  single  0.970  0.020  1.090
 D1S  CAX  H2AX  single  0.970  0.020  1.090
 D1S  NAY  HNAY  single  0.860  0.020  1.020
 D1S  NAZ  HNAZ  single  0.860  0.020  1.020
 D1S  CBM  HBM   single  0.970  0.020  1.090
 D1S  CBN  HBN   single  0.970  0.020  1.090
 D1S  CBO  HBO   single  0.970  0.020  1.090
 D1S  CBP  HBP   single  0.970  0.020  1.090
 D1S  CBQ  HBQ   single  0.970  0.020  1.090
 D1S  CBR  HBR   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
 D1S  H3AA  CAA  H2AA  108.03  3.000
 D1S  H3AA  CAA  H1AA  108.48  3.000
 D1S  H2AA  CAA  H1AA  108.40  3.000
 D1S  H3AA  CAA  OBA   111.71  3.000
 D1S  H2AA  CAA  OBA   112.45  3.000
 D1S  H1AA  CAA  OBA   107.65  3.000
 D1S  H3AC  CAC  H2AC  107.38  3.000
 D1S  H3AC  CAC  H1AC  106.87  3.000
 D1S  H2AC  CAC  H1AC  107.23  3.000
 D1S  H3AC  CAC  CBE   111.59  3.000
 D1S  H2AC  CAC  CBE   111.53  3.000
 D1S  H1AC  CAC  CBE   111.96  3.000
 D1S  H3AD  CAD  H2AD  106.72  3.000
 D1S  H3AD  CAD  H1AD  107.49  3.000
 D1S  H2AD  CAD  H1AD  107.18  3.000
 D1S  H3AD  CAD  CBF   111.98  3.000
 D1S  H2AD  CAD  CBF   111.33  3.000
 D1S  H1AD  CAD  CBF   111.84  3.000
 D1S  H3AE  CAE  H2AE  106.97  3.000
 D1S  H3AE  CAE  H1AE  107.55  3.000
 D1S  H2AE  CAE  H1AE  107.61  3.000
 D1S  H3AE  CAE  CBM   111.17  3.000
 D1S  H2AE  CAE  CBM   112.17  3.000
 D1S  H1AE  CAE  CBM   111.13  3.000
 D1S  H3AF  CAF  H2AF  108.38  3.000
 D1S  H3AF  CAF  H1AF  107.39  3.000
 D1S  H2AF  CAF  H1AF  107.37  3.000
 D1S  H3AF  CAF  CBN   111.02  3.000
 D1S  H2AF  CAF  CBN   112.27  3.000
 D1S  H1AF  CAF  CBN   110.21  3.000
 D1S  H3AG  CAG  H2AG  107.76  3.000
 D1S  H3AG  CAG  H1AG  107.79  3.000
 D1S  H2AG  CAG  H1AG  107.27  3.000
 D1S  H3AG  CAG  NBS   113.03  3.000
 D1S  H2AG  CAG  NBS   111.11  3.000
 D1S  H1AG  CAG  NBS   109.67  3.000
 D1S  H3AH  CAH  H2AH  107.74  3.000
 D1S  H3AH  CAH  H1AH  107.62  3.000
 D1S  H2AH  CAH  H1AH  107.67  3.000
 D1S  H3AH  CAH  NBS   110.09  3.000
 D1S  H2AH  CAH  NBS   110.24  3.000
 D1S  H1AH  CAH  NBS   113.28  3.000
 D1S  H2AI  NAI  H1AI  117.83  3.000
 D1S  H2AI  NAI  CBD   119.23  3.000
 D1S  H1AI  NAI  CBD   121.89  3.000
 D1S  HOAN  OAN  CBP   108.83  3.000
 D1S  HAO   CAO  CAQ   117.43  3.000
 D1S  HAO   CAO  CAP   118.07  3.000
 D1S  CAQ   CAO  CAP   124.50  3.000
 D1S  HAP   CAP  CBE   115.53  3.000
 D1S  HAP   CAP  CAO   116.86  3.000
 D1S  CBE   CAP  CAO   127.59  3.000
 D1S  HAQ   CAQ  CBO   115.28  3.000
 D1S  HAQ   CAQ  CAO   117.93  3.000
 D1S  CBO   CAQ  CAO   126.79  3.000
 D1S  HAR   CAR  CBN   115.01  3.000
 D1S  HAR   CAR  CBF   117.25  3.000
 D1S  CBN   CAR  CBF   127.60  3.000
 D1S  HAS   CAS  CBK   117.40  3.000
 D1S  HAS   CAS  CBH   122.93  3.000
 D1S  CBK   CAS  CBH   119.67  3.000
 D1S  H2AT  CAT  H1AT  107.21  3.000
 D1S  H2AT  CAT  CAV   110.97  3.000
 D1S  H1AT  CAT  CAV   109.01  3.000
 D1S  H2AT  CAT  CAU   109.00  3.000
 D1S  H1AT  CAT  CAU   110.11  3.000
 D1S  CAV   CAT  CAU   110.48  3.000
 D1S  H2AU  CAU  H1AU  107.22  3.000
 D1S  H2AU  CAU  NAY   110.23  3.000
 D1S  H1AU  CAU  NAY   110.86  3.000
 D1S  H2AU  CAU  CAT   109.15  3.000
 D1S  H1AU  CAU  CAT   109.64  3.000
 D1S  NAY   CAU  CAT   109.69  3.000
 D1S  H2AV  CAV  H1AV  106.21  3.000
 D1S  H2AV  CAV  NBS   107.73  3.000
 D1S  H1AV  CAV  NBS   111.44  3.000
 D1S  H2AV  CAV  CAT   108.24  3.000
 D1S  H1AV  CAV  CAT   109.25  3.000
 D1S  NBS   CAV  CAT   113.64  3.000
 D1S  H2AW  CAW  H1AW  104.79  3.000
 D1S  H2AW  CAW  CBM   109.62  3.000
 D1S  H1AW  CAW  CBM   110.18  3.000
 D1S  H2AW  CAW  CBI   108.03  3.000
 D1S  H1AW  CAW  CBI   112.50  3.000
 D1S  CBM   CAW  CBI   111.46  3.000
 D1S  H2AX  CAX  H1AX  106.49  3.000
 D1S  H2AX  CAX  CBQ   107.55  3.000
 D1S  H1AX  CAX  CBQ   109.42  3.000
 D1S  H2AX  CAX  CBM   107.98  3.000
 D1S  H1AX  CAX  CBM   110.68  3.000
 D1S  CBQ   CAX  CBM   114.38  3.000
 D1S  HNAY  NAY  CBJ   115.04  3.000
 D1S  HNAY  NAY  CAU   114.37  3.000
 D1S  CBJ   NAY  CAU   129.31  3.000
 D1S  HNAZ  NAZ  CBH   119.85  3.000
 D1S  HNAZ  NAZ  CBG   121.95  3.000
 D1S  CBH   NAZ  CBG   117.95  3.000
 D1S  CBO   OBA  CAA   113.26  3.000
 D1S  CBQ   OBB  CAB   115.32  3.000
 D1S  CBR   OBC  CBD   117.92  3.000
 D1S  OBC   CBD  OAJ   124.37  3.000
 D1S  OAJ   CBD  NAI   125.01  3.000
 D1S  OBC   CBD  NAI   110.62  3.000
 D1S  CBG   CBE  CAP   114.83  3.000
 D1S  CAP   CBE  CAC   125.59  3.000
 D1S  CBG   CBE  CAC   119.48  3.000
 D1S  CBR   CBF  CAR   117.25  3.000
 D1S  CAR   CBF  CAD   124.24  3.000
 D1S  CBR   CBF  CAD   118.49  3.000
 D1S  CBE   CBG  NAZ   117.09  3.000
 D1S  CBE   CBG  OAK   123.32  3.000
 D1S  NAZ   CBG  OAK   119.57  3.000
 D1S  CBL   CBH  NAZ   115.45  3.000
 D1S  CBL   CBH  CAS   119.10  3.000
 D1S  NAZ   CBH  CAS   125.15  3.000
 D1S  CBL   CBI  CBJ   119.40  3.000
 D1S  CBJ   CBI  CAW   125.86  3.000
 D1S  CBL   CBI  CAW   114.73  3.000
 D1S  CBK   CBJ  CBI   118.29  3.000
 D1S  CBI   CBJ  NAY   123.37  3.000
 D1S  CBK   CBJ  NAY   118.05  3.000
 D1S  CBJ   CBK  CAS   118.01  3.000
 D1S  CBJ   CBK  OAL   120.91  3.000
 D1S  CAS   CBK  OAL   121.08  3.000
 D1S  CBI   CBL  CBH   118.35  3.000
 D1S  CBI   CBL  OAM   123.30  3.000
 D1S  CBH   CBL  OAM   118.34  3.000
 D1S  HBM   CBM  CAX   106.61  3.000
 D1S  HBM   CBM  CAW   107.18  3.000
 D1S  CAX   CBM  CAW   111.19  3.000
 D1S  HBM   CBM  CAE   108.08  3.000
 D1S  CAX   CBM  CAE   113.09  3.000
 D1S  CAW   CBM  CAE   110.39  3.000
 D1S  HBN   CBN  CBP   108.89  3.000
 D1S  HBN   CBN  CAR   110.58  3.000
 D1S  CBP   CBN  CAR   110.89  3.000
 D1S  HBN   CBN  CAF   108.05  3.000
 D1S  CBP   CBN  CAF   110.35  3.000
 D1S  CAR   CBN  CAF   108.04  3.000
 D1S  HBO   CBO  CBR   105.43  3.000
 D1S  HBO   CBO  OBA   109.84  3.000
 D1S  CBR   CBO  OBA   109.36  3.000
 D1S  HBO   CBO  CAQ   110.38  3.000
 D1S  CBR   CBO  CAQ   111.27  3.000
 D1S  OBA   CBO  CAQ   110.44  3.000
 D1S  HBP   CBP  CBQ   108.09  3.000
 D1S  HBP   CBP  CBN   106.79  3.000
 D1S  CBQ   CBP  CBN   114.55  3.000
 D1S  HBP   CBP  OAN   109.93  3.000
 D1S  CBQ   CBP  OAN   105.39  3.000
 D1S  CBN   CBP  OAN   112.03  3.000
 D1S  HBQ   CBQ  CBP   107.49  3.000
 D1S  HBQ   CBQ  OBB   110.10  3.000
 D1S  CBP   CBQ  OBB   110.14  3.000
 D1S  HBQ   CBQ  CAX   109.71  3.000
 D1S  OBB   CBQ  CAX   108.65  3.000
 D1S  CBP   CBQ  CAX   110.75  3.000
 D1S  HBR   CBR  CBO   106.69  3.000
 D1S  HBR   CBR  CBF   108.09  3.000
 D1S  CBO   CBR  CBF   114.09  3.000
 D1S  HBR   CBR  OBC   109.72  3.000
 D1S  CBF   CBR  OBC   111.79  3.000
 D1S  CBO   CBR  OBC   106.30  3.000
 D1S  CAV   NBS  CAH   110.58  3.000
 D1S  CAV   NBS  CAG   112.52  3.000
 D1S  CAH   NBS  CAG   110.46  3.000
 D1S  H3AB  CAB  H2AB  108.22  3.000
 D1S  H3AB  CAB  H1AB  107.87  3.000
 D1S  H2AB  CAB  H1AB  107.98  3.000
 D1S  H3AB  CAB  OBB   107.78  3.000
 D1S  H2AB  CAB  OBB   112.87  3.000
 D1S  H1AB  CAB  OBB   111.95  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
 D1S  CONST_02  CBH   NAZ  CBG  OAK     0.00   0.0  0
 D1S  Var_01    CBG   CBE  CAP  CAO   175.93   0.0  0
 D1S  Var_02    CBO   CAQ  CAO  CAP     0.42   0.0  0
 D1S  Var_03    CBR   CBF  CAR  CBN   179.80   0.0  0
 D1S  Var_04    NAZ   CBG  CBE  CAP  -169.29  30.0  1
 D1S  Var_05    CBE   CAP  CAO  CAQ  -173.96  30.0  1
 D1S  Var_06    CBG   NAZ  CBH  CAS   132.59  30.0  1
 D1S  Var_07    CBM   CAW  CBI  CBJ  -108.02  30.0  1
 D1S  Var_08    HAO   CAO  CAQ  CBO  -178.40   0.0  0
 D1S  Var_09    CBK   CBJ  NAY  CAU   -21.58  30.0  1
 D1S  Var_10    H1AC  CAC  CBE  CAP    -5.96  30.0  3
 D1S  Var_11    H1AD  CAD  CBF  CAR    16.93  30.0  3
 D1S  Var_12    CBJ   NAY  CAU  CAT  -148.18  30.0  2
 D1S  Var_13    H1AA  CAA  OBA  CBO   178.93  30.0  3
 D1S  Var_14    H1AB  CAB  OBB  CBQ   -55.76  30.0  3
 D1S  Var_15    CAT   CAV  NBS  CAG    67.41  30.0  3
 D1S  Var_16    NBS   CAV  CAT  CAU   176.80  30.0  3
 D1S  Var_17    NAY   CAU  CAT  CAV  -178.46  30.0  3
 D1S  Var_18    H1AH  CAH  NBS  CAG    62.96  30.0  3
 D1S  Var_19    H1AG  CAG  NBS  CAH    55.73  30.0  3
 D1S  Var_20    H1AI  NAI  CBD  OAJ   174.54  30.0  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
 D1S  chir_01  CBM  CAE  CAW  CAX  positiv
 D1S  chir_02  CBN  CAR  CAF  CBP  positiv
 D1S  chir_03  CBO  OBA  CBR  CAQ  positiv
 D1S  chir_04  CBP  OAN  CBQ  CBN  negativ
 D1S  chir_05  CBQ  OBB  CAX  CBP  negativ
 D1S  chir_06  CBR  OBC  CBO  CBF  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
 D1S  plan-1  OAL   0.020
 D1S  plan-1  OAM   0.020
 D1S  plan-1  CAS   0.020
 D1S  plan-1  CAW   0.020
 D1S  plan-1  NAY   0.020
 D1S  plan-1  NAZ   0.020
 D1S  plan-1  CBH   0.020
 D1S  plan-1  CBI   0.020
 D1S  plan-1  CBJ   0.020
 D1S  plan-1  CBK   0.020
 D1S  plan-1  CBL   0.020
 D1S  plan-1  HAS   0.020
 D1S  plan-2  CAC   0.020
 D1S  plan-2  CAO   0.020
 D1S  plan-2  CAP   0.020
 D1S  plan-2  CBE   0.020
 D1S  plan-2  CBG   0.020
 D1S  plan-2  HAP   0.020
 D1S  plan-3  CAO   0.020
 D1S  plan-3  CAP   0.020
 D1S  plan-3  CAQ   0.020
 D1S  plan-3  CBO   0.020
 D1S  plan-3  HAO   0.020
 D1S  plan-3  HAQ   0.020
 D1S  plan-4  CAD   0.020
 D1S  plan-4  CAR   0.020
 D1S  plan-4  CBF   0.020
 D1S  plan-4  CBN   0.020
 D1S  plan-4  CBR   0.020
 D1S  plan-4  HAR   0.020
 D1S  plan-5  OAK   0.020
 D1S  plan-5  NAZ   0.020
 D1S  plan-5  CBE   0.020
 D1S  plan-5  CBG   0.020
 D1S  plan-5  CBH   0.020
 D1S  plan-5  HNAZ  0.020
 D1S  plan-6  NAI   0.020
 D1S  plan-6  OAJ   0.020
 D1S  plan-6  OBC   0.020
 D1S  plan-6  CBD   0.020

