# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 19:47:35 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O)(C5)C3)C4
#
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
 SAW  SAW  (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  84  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAW
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
 SAW  C1    C  CH2   0  -0.450   11.0209  -0.2202  -1.2963
 SAW  C2    C  CH1   0  -0.256    9.7039  -0.4029  -2.0508
 SAW  C3    C  CH2   0  -0.420    9.3027  -1.8782  -2.0338
 SAW  C4    C  CH2   0  -0.410    8.6118   0.4318  -1.3799
 SAW  C5    C  CT    0   0.240   10.8553  -0.6796   0.1537
 SAW  C6    C  CH2   0  -0.449   10.4509  -2.1553   0.1702
 SAW  C7    C  CH2   0  -0.412    9.7591   0.1475   0.8216
 SAW  C8    C  CH1   0  -0.256    9.1347  -2.3406  -0.5859
 SAW  C9    C  CT    0  -0.281    8.4264  -0.0225   0.0807
 SAW  C10   C  CH2   0  -0.410    8.0426  -1.5147   0.0938
 SAW  C11   C  CR16  0  -0.341   -8.0003  -2.4062   1.8204
 SAW  C12   C  CR16  0  -0.229   -7.6086  -1.1898   2.4012
 SAW  C13   C  CR16  0  -0.375   -7.2933  -0.1000   1.6387
 SAW  C14   C  CR6   0   0.301   -8.0626  -2.5410   0.4535
 SAW  C15   C  CR66  0   0.041   -7.6522  -1.4414  -0.3694
 SAW  C16   C  CR66  0   0.194   -7.2949  -0.1978   0.2265
 SAW  C17   C  CR6   0  -0.273   -6.9205   0.8630  -0.6514
 SAW  C18   C  CR16  0  -0.244   -6.8703   0.6919  -2.0103
 SAW  C19   C  CR16  0  -0.249   -7.1750  -0.5558  -2.5745
 SAW  C20   C  CR16  0  -0.288   -7.5497  -1.5946  -1.7706
 SAW  C22   C  CH3   0  -0.546   -8.3389  -4.9451   0.5866
 SAW  C23   C  CH3   0  -0.545   -9.7819  -3.6463  -0.8244
 SAW  C24   C  C     0   0.621    7.3476   0.8135   0.7696
 SAW  N25   N  NH1   0  -0.650    6.1129   0.7209   0.2496
 SAW  C26   C  CH2   0  -0.231    4.9694   1.4197   0.7995
 SAW  C27   C  CH2   0  -0.476    3.6749   0.9033   0.1934
 SAW  C28   C  CH2   0  -0.417    2.4566   1.6012   0.7830
 SAW  C29   C  CH2   0  -0.414    1.1419   1.1063   0.1947
 SAW  C30   C  CH2   0  -0.414   -0.0743   1.7958   0.7987
 SAW  C31   C  CH2   0  -0.424   -1.3915   1.3263   0.1948
 SAW  C32   C  CH2   0  -0.431   -2.5999   2.0183   0.8115
 SAW  C33   C  CH2   0  -0.277   -3.8967   1.6092   0.1326
 SAW  N34   N  NC1   0  -0.732   -5.0316   2.2504   0.7933
 SAW  S36   S  S     0   1.363   -6.4365   2.4602  -0.0304
 SAW  O37   O  OS    0  -0.660   -7.4157   2.9301   0.9377
 SAW  O38   O  O     0  -0.494    7.5793   1.5221   1.7411
 SAW  O39   O  OH1   0  -0.685   12.0380  -0.4613   0.9019
 SAW  H1    H  HCH2  0   0.228   11.8164  -0.7980  -1.7809
 SAW  H1A   H  HCH2  0   0.231   11.3295   0.8302  -1.3174
 SAW  H2    H  HCH1  0   0.236    9.8267  -0.0649  -3.0834
 SAW  H3    H  HCH2  0   0.229    8.3706  -2.0224  -2.5886
 SAW  H3A   H  HCH2  0   0.230   10.0648  -2.4822  -2.5357
 SAW  H4    H  HCH2  0   0.241    8.8770   1.4938  -1.4072
 SAW  H4A   H  HCH2  0   0.230    7.6820   0.3292  -1.9478
 SAW  H6    H  HCH2  0   0.227   11.2389  -2.7658  -0.2868
 SAW  H6A   H  HCH2  0   0.230   10.3427  -2.4944   1.2059
 SAW  H7    H  HCH2  0   0.234    9.6513  -0.1695   1.8633
 SAW  H7A   H  HCH2  0   0.235   10.0545   1.2007   0.8322
 SAW  H8    H  HCH1  0   0.236    8.8476  -3.3953  -0.5651
 SAW  H10   H  HCH2  0   0.228    7.0900  -1.6833  -0.4169
 SAW  H10A  H  HCH2  0   0.240    7.9047  -1.8515   1.1265
 SAW  H11   H  HCR6  0   0.270   -8.2813  -3.2254   2.4683
 SAW  H12   H  HCR6  0   0.267   -7.5886  -1.1068   3.4799
 SAW  H13   H  HCR6  0   0.243   -7.0582   0.8247   2.1419
 SAW  H18   H  HCR6  0   0.288   -6.5791   1.5058  -2.6586
 SAW  H19   H  HCR6  0   0.271   -7.0950  -0.6899  -3.6443
 SAW  H20   H  HCR6  0   0.281   -7.7480  -2.5632  -2.2075
 SAW  H22   H  HCH3  0   0.212   -9.0694  -5.0483   1.4000
 SAW  H22A  H  HCH3  0   0.250   -8.4771  -5.7921  -0.0859
 SAW  H22B  H  HCH3  0   0.248   -7.3383  -5.0147   1.0115
 SAW  H23   H  HCH3  0   0.252   -9.8950  -2.7143  -1.3735
 SAW  H23A  H  HCH3  0   0.242   -9.8862  -4.4670  -1.5350
 SAW  H23B  H  HCH3  0   0.223  -10.6057  -3.7117  -0.1020
 SAW  HN25  H  HNH1  0   0.390    5.9647   0.1532  -0.5682
 SAW  H26   H  HCH2  0   0.230    4.9485   1.2795   1.8830
 SAW  H26A  H  HCH2  0   0.227    5.0584   2.4964   0.6230
 SAW  H27   H  HCH2  0   0.228    3.6910   1.0493  -0.8918
 SAW  H27A  H  HCH2  0   0.228    3.5974  -0.1752   0.3642
 SAW  H28   H  HCH2  0   0.216    2.4460   1.4553   1.8684
 SAW  H28A  H  HCH2  0   0.216    2.5414   2.6814   0.6231
 SAW  H29   H  HCH2  0   0.212    1.1469   1.2616  -0.8897
 SAW  H29A  H  HCH2  0   0.212    1.0596   0.0244   0.3452
 SAW  H30   H  HCH2  0   0.212   -0.0879   1.6262   1.8809
 SAW  H30A  H  HCH2  0   0.212    0.0182   2.8790   0.6638
 SAW  H31   H  HCH2  0   0.216   -1.3786   1.5076  -0.8853
 SAW  H31A  H  HCH2  0   0.218   -1.4855   0.2427   0.3203
 SAW  H32   H  HCH2  0   0.227   -2.6528   1.7807   1.8789
 SAW  H32A  H  HCH2  0   0.231   -2.4885   3.1035   0.7368
 SAW  H33   H  HCH2  0   0.256   -3.8758   1.9271  -0.9105
 SAW  H33A  H  HCH2  0   0.239   -4.0044   0.5194   0.1378
 SAW  HN34  H  HNC1  0   0.410   -5.1765   1.9508   1.7511
 SAW  HO39  H  HOH1  0   0.439   12.7459  -0.9744   0.4974
 SAW  N21   N  NT    0  -0.491   -8.4811  -3.7220  -0.1733
 SAW  O35   O  OS    0  -0.649   -6.1355   3.2930  -1.1835

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
 SAW  C1   C2    single    1.529  0.020  1.529
 SAW  C1   C5    single    1.530  0.020  1.530
 SAW  C2   C3    single    1.529  0.020  1.529
 SAW  C2   C4    single    1.530  0.020  1.530
 SAW  C3   C8    single    1.529  0.020  1.529
 SAW  C4   C9    single    1.541  0.020  1.541
 SAW  C5   C6    single    1.530  0.020  1.530
 SAW  C5   C7    single    1.527  0.020  1.527
 SAW  C5   O39   single    1.416  0.020  1.416
 SAW  C6   C8    single    1.529  0.020  1.529
 SAW  C7   C9    single    1.534  0.020  1.534
 SAW  C8   C10   single    1.529  0.020  1.529
 SAW  C9   C10   single    1.541  0.020  1.541
 SAW  C9   C24   single    1.529  0.020  1.529
 SAW  C11  C12   aromatic  1.404  0.020  1.404
 SAW  C11  C14   aromatic  1.375  0.020  1.375
 SAW  C12  C13   aromatic  1.367  0.020  1.367
 SAW  C13  C16   aromatic  1.416  0.020  1.416
 SAW  C14  C15   aromatic  1.433  0.020  1.433
 SAW  C14  N21   single    1.401  0.020  1.401
 SAW  C15  C16   aromatic  1.425  0.020  1.425
 SAW  C15  C20   aromatic  1.413  0.020  1.413
 SAW  C16  C17   aromatic  1.427  0.020  1.427
 SAW  C17  C18   aromatic  1.370  0.020  1.370
 SAW  C17  S36   single    1.781  0.020  1.781
 SAW  C18  C19   aromatic  1.403  0.020  1.403
 SAW  C19  C20   aromatic  1.366  0.020  1.366
 SAW  N21  C22   single    1.447  0.020  1.447
 SAW  N21  C23   single    1.457  0.020  1.457
 SAW  C24  N25   single    1.343  0.020  1.343
 SAW  C24  O38   double    1.225  0.020  1.225
 SAW  N25  C26   single    1.449  0.020  1.449
 SAW  C26  C27   single    1.520  0.020  1.520
 SAW  C27  C28   single    1.523  0.020  1.523
 SAW  C28  C29   single    1.523  0.020  1.523
 SAW  C29  C30   single    1.523  0.020  1.523
 SAW  C30  C31   single    1.523  0.020  1.523
 SAW  C31  C32   single    1.523  0.020  1.523
 SAW  C32  C33   single    1.520  0.020  1.520
 SAW  C33  N34   single    1.461  0.020  1.461
 SAW  N34  S36   single    1.642  0.020  1.642
 SAW  O35  S36   double    1.454  0.020  1.454
 SAW  S36  O37   double    1.455  0.020  1.455
 SAW  C1   H1    single    0.970  0.020  1.090
 SAW  C1   H1A   single    0.970  0.020  1.090
 SAW  C2   H2    single    0.970  0.020  1.090
 SAW  C3   H3    single    0.970  0.020  1.090
 SAW  C3   H3A   single    0.970  0.020  1.090
 SAW  C4   H4    single    0.970  0.020  1.090
 SAW  C4   H4A   single    0.970  0.020  1.090
 SAW  C6   H6    single    0.970  0.020  1.090
 SAW  C6   H6A   single    0.970  0.020  1.090
 SAW  C7   H7    single    0.970  0.020  1.090
 SAW  C7   H7A   single    0.970  0.020  1.090
 SAW  C8   H8    single    0.970  0.020  1.090
 SAW  C10  H10   single    0.970  0.020  1.090
 SAW  C10  H10A  single    0.970  0.020  1.090
 SAW  C11  H11   single    0.930  0.020  1.080
 SAW  C12  H12   single    0.930  0.020  1.080
 SAW  C13  H13   single    0.930  0.020  1.080
 SAW  C18  H18   single    0.930  0.020  1.080
 SAW  C19  H19   single    0.930  0.020  1.080
 SAW  C20  H20   single    0.930  0.020  1.080
 SAW  C22  H22   single    0.970  0.020  1.090
 SAW  C22  H22A  single    0.970  0.020  1.090
 SAW  C22  H22B  single    0.970  0.020  1.090
 SAW  C23  H23   single    0.970  0.020  1.090
 SAW  C23  H23A  single    0.970  0.020  1.090
 SAW  C23  H23B  single    0.970  0.020  1.090
 SAW  N25  HN25  single    0.860  0.020  1.020
 SAW  C26  H26   single    0.970  0.020  1.090
 SAW  C26  H26A  single    0.970  0.020  1.090
 SAW  C27  H27   single    0.970  0.020  1.090
 SAW  C27  H27A  single    0.970  0.020  1.090
 SAW  C28  H28   single    0.970  0.020  1.090
 SAW  C28  H28A  single    0.970  0.020  1.090
 SAW  C29  H29   single    0.970  0.020  1.090
 SAW  C29  H29A  single    0.970  0.020  1.090
 SAW  C30  H30   single    0.970  0.020  1.090
 SAW  C30  H30A  single    0.970  0.020  1.090
 SAW  C31  H31   single    0.970  0.020  1.090
 SAW  C31  H31A  single    0.970  0.020  1.090
 SAW  C32  H32   single    0.970  0.020  1.090
 SAW  C32  H32A  single    0.970  0.020  1.090
 SAW  C33  H33   single    0.970  0.020  1.090
 SAW  C33  H33A  single    0.970  0.020  1.090
 SAW  N34  HN34  single    0.890  0.020  1.040
 SAW  O39  HO39  single    0.850  0.020  0.980

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
 SAW  H1A   C1   H1    107.02  3.000
 SAW  H1A   C1   C5    109.68  3.000
 SAW  H1    C1   C5    109.83  3.000
 SAW  H1A   C1   C2    110.36  3.000
 SAW  H1    C1   C2    110.12  3.000
 SAW  C5    C1   C2    109.79  3.000
 SAW  H2    C2   C4    109.01  3.000
 SAW  H2    C2   C3    109.78  3.000
 SAW  C4    C2   C3    109.53  3.000
 SAW  H2    C2   C1    109.41  3.000
 SAW  C4    C2   C1    109.47  3.000
 SAW  C3    C2   C1    109.63  3.000
 SAW  H3A   C3   H3    106.74  3.000
 SAW  H3A   C3   C8    110.11  3.000
 SAW  H3    C3   C8    110.28  3.000
 SAW  H3A   C3   C2    110.16  3.000
 SAW  H3    C3   C2    110.18  3.000
 SAW  C8    C3   C2    109.34  3.000
 SAW  H4A   C4   H4    106.49  3.000
 SAW  H4A   C4   C9    111.23  3.000
 SAW  H4    C4   C9    109.80  3.000
 SAW  H4A   C4   C2    109.13  3.000
 SAW  H4    C4   C2    110.21  3.000
 SAW  C9    C4   C2    109.93  3.000
 SAW  O39   C5   C7    106.55  3.000
 SAW  O39   C5   C6    111.32  3.000
 SAW  C7    C5   C6    109.14  3.000
 SAW  O39   C5   C1    111.34  3.000
 SAW  C7    C5   C1    109.25  3.000
 SAW  C6    C5   C1    109.17  3.000
 SAW  H6A   C6   H6    107.02  3.000
 SAW  H6A   C6   C8    110.19  3.000
 SAW  H6    C6   C8    110.18  3.000
 SAW  H6A   C6   C5    109.57  3.000
 SAW  H6    C6   C5    110.03  3.000
 SAW  C8    C6   C5    109.82  3.000
 SAW  H7A   C7   H7    107.24  3.000
 SAW  H7A   C7   C9    110.23  3.000
 SAW  H7    C7   C9    110.00  3.000
 SAW  H7A   C7   C5    109.38  3.000
 SAW  H7    C7   C5    109.28  3.000
 SAW  C9    C7   C5    110.63  3.000
 SAW  H8    C8   C10   108.97  3.000
 SAW  H8    C8   C6    109.49  3.000
 SAW  C10   C8   C6    109.25  3.000
 SAW  H8    C8   C3    109.79  3.000
 SAW  C10   C8   C3    109.64  3.000
 SAW  C6    C8   C3    109.69  3.000
 SAW  C24   C9   C10   110.48  3.000
 SAW  C24   C9   C7    109.56  3.000
 SAW  C10   C9   C7    108.63  3.000
 SAW  C24   C9   C4    110.54  3.000
 SAW  C10   C9   C4    108.88  3.000
 SAW  C7    C9   C4    108.70  3.000
 SAW  H10A  C10  H10   106.45  3.000
 SAW  H10A  C10  C9    109.71  3.000
 SAW  H10   C10  C9    111.23  3.000
 SAW  H10A  C10  C8    110.07  3.000
 SAW  H10   C10  C8    109.35  3.000
 SAW  C9    C10  C8    109.97  3.000
 SAW  H11   C11  C14   120.63  3.000
 SAW  H11   C11  C12   118.75  3.000
 SAW  C14   C11  C12   120.60  3.000
 SAW  H12   C12  C13   119.38  3.000
 SAW  H12   C12  C11   118.96  3.000
 SAW  C13   C12  C11   121.63  3.000
 SAW  H13   C13  C16   121.65  3.000
 SAW  H13   C13  C12   118.27  3.000
 SAW  C16   C13  C12   120.07  3.000
 SAW  N21   C14  C15   118.38  3.000
 SAW  N21   C14  C11   122.75  3.000
 SAW  C15   C14  C11   118.85  3.000
 SAW  C20   C15  C16   119.41  3.000
 SAW  C20   C15  C14   120.45  3.000
 SAW  C16   C15  C14   120.09  3.000
 SAW  C17   C16  C15   117.22  3.000
 SAW  C17   C16  C13   124.20  3.000
 SAW  C15   C16  C13   118.55  3.000
 SAW  S36   C17  C18   116.60  3.000
 SAW  S36   C17  C16   121.57  3.000
 SAW  C18   C17  C16   121.79  3.000
 SAW  H18   C18  C19   119.15  3.000
 SAW  H18   C18  C17   120.71  3.000
 SAW  C19   C18  C17   120.12  3.000
 SAW  H19   C19  C20   120.55  3.000
 SAW  H19   C19  C18   119.49  3.000
 SAW  C20   C19  C18   119.95  3.000
 SAW  H20   C20  C19   119.60  3.000
 SAW  H20   C20  C15   118.98  3.000
 SAW  C19   C20  C15   121.40  3.000
 SAW  H22B  C22  H22A  107.90  3.000
 SAW  H22B  C22  H22   108.43  3.000
 SAW  H22A  C22  H22   107.43  3.000
 SAW  H22B  C22  N21   110.44  3.000
 SAW  H22A  C22  N21   108.68  3.000
 SAW  H22   C22  N21   113.78  3.000
 SAW  H23B  C23  H23A  108.19  3.000
 SAW  H23B  C23  H23   107.78  3.000
 SAW  H23A  C23  H23   107.82  3.000
 SAW  H23B  C23  N21   111.90  3.000
 SAW  H23A  C23  N21   109.73  3.000
 SAW  H23   C23  N21   111.29  3.000
 SAW  O38   C24  N25   121.41  3.000
 SAW  O38   C24  C9    122.71  3.000
 SAW  N25   C24  C9    115.89  3.000
 SAW  HN25  N25  C26   117.67  3.000
 SAW  HN25  N25  C24   119.27  3.000
 SAW  C26   N25  C24   123.06  3.000
 SAW  H26A  C26  H26   106.71  3.000
 SAW  H26A  C26  C27   109.82  3.000
 SAW  H26   C26  C27   109.61  3.000
 SAW  H26A  C26  N25   110.43  3.000
 SAW  H26   C26  N25   109.24  3.000
 SAW  C27   C26  N25   110.92  3.000
 SAW  H27A  C27  H27   106.68  3.000
 SAW  H27A  C27  C28   109.54  3.000
 SAW  H27   C27  C28   109.53  3.000
 SAW  H27A  C27  C26   109.44  3.000
 SAW  H27   C27  C26   109.72  3.000
 SAW  C28   C27  C26   111.80  3.000
 SAW  H28A  C28  H28   106.07  3.000
 SAW  H28A  C28  C29   109.33  3.000
 SAW  H28   C28  C29   109.34  3.000
 SAW  H28A  C28  C27   109.48  3.000
 SAW  H28   C28  C27   109.29  3.000
 SAW  C29   C28  C27   113.09  3.000
 SAW  H29A  C29  H29   106.05  3.000
 SAW  H29A  C29  C30   109.43  3.000
 SAW  H29   C29  C30   109.40  3.000
 SAW  H29A  C29  C28   109.44  3.000
 SAW  H29   C29  C28   109.41  3.000
 SAW  C30   C29  C28   112.89  3.000
 SAW  H30A  C30  H30   106.01  3.000
 SAW  H30A  C30  C31   109.21  3.000
 SAW  H30   C30  C31   109.46  3.000
 SAW  H30A  C30  C29   109.35  3.000
 SAW  H30   C30  C29   109.37  3.000
 SAW  C31   C30  C29   113.19  3.000
 SAW  H31A  C31  H31   106.12  3.000
 SAW  H31A  C31  C32   109.58  3.000
 SAW  H31   C31  C32   109.48  3.000
 SAW  H31A  C31  C30   109.50  3.000
 SAW  H31   C31  C30   109.26  3.000
 SAW  C32   C31  C30   112.68  3.000
 SAW  H32A  C32  H32   106.67  3.000
 SAW  H32A  C32  C33   108.87  3.000
 SAW  H32   C32  C33   109.63  3.000
 SAW  H32A  C32  C31   110.02  3.000
 SAW  H32   C32  C31   109.55  3.000
 SAW  C33   C32  C31   111.96  3.000
 SAW  H33A  C33  H33   107.25  3.000
 SAW  H33A  C33  N34   110.99  3.000
 SAW  H33   C33  N34   108.63  3.000
 SAW  H33A  C33  C32   110.46  3.000
 SAW  H33   C33  C32   109.41  3.000
 SAW  N34   C33  C32   110.04  3.000
 SAW  HN34  N34  S36   112.92  3.000
 SAW  HN34  N34  C33   114.11  3.000
 SAW  S36   N34  C33   119.59  3.000
 SAW  O37   S36  O35   118.82  3.000
 SAW  O37   S36  N34   106.46  3.000
 SAW  O35   S36  N34   107.10  3.000
 SAW  O37   S36  C17   109.80  3.000
 SAW  O35   S36  C17   107.06  3.000
 SAW  N34   S36  C17   107.03  3.000
 SAW  HO39  O39  C5    108.04  3.000
 SAW  C23   N21  C22   111.50  3.000
 SAW  C23   N21  C14   115.02  3.000
 SAW  C22   N21  C14   116.63  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
 SAW  CONST_01  C16   C13  C12  C11     0.00   0.0  0
 SAW  CONST_02  C16   C15  C14  C11     0.00   0.0  0
 SAW  CONST_03  C20   C15  C14  C11   180.00   0.0  0
 SAW  CONST_04  C15   C14  C11  C12     0.00   0.0  0
 SAW  CONST_05  C15   C16  C13  C12     0.00   0.0  0
 SAW  CONST_06  C17   C16  C13  C12   180.00   0.0  0
 SAW  CONST_07  C14   C11  C12  C13     0.00   0.0  0
 SAW  CONST_08  C14   C15  C16  C13     0.00   0.0  0
 SAW  CONST_09  C20   C15  C16  C13   180.00   0.0  0
 SAW  CONST_10  C18   C17  C16  C13   180.00   0.0  0
 SAW  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 SAW  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 SAW  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 SAW  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 SAW  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 SAW  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 SAW  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 SAW  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 SAW  CONST_19  N21   C14  C11  C12   180.00   0.0  0
 SAW  CONST_20  S36   C17  C16  C13     0.00   0.0  0
 SAW  CONST_21  S36   C17  C16  C15   180.00   0.0  0
 SAW  CONST_22  N21   C14  C15  C16   180.00   0.0  0
 SAW  CONST_23  S36   C17  C18  C19   180.00   0.0  0
 SAW  CONST_24  N21   C14  C15  C20     0.00   0.0  0
 SAW  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 SAW  CONST_26  H11   C11  C12  C13   180.00   0.0  0
 SAW  CONST_27  H12   C12  C11  C14   180.00   0.0  0
 SAW  CONST_28  H20   C20  C15  C14     0.00   0.0  0
 SAW  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 SAW  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 SAW  CONST_35  C26   N25  C24  C9    180.00   0.0  0
 SAW  CONST_36  HN25  N25  C24  C9      0.00   0.0  0
 SAW  CONST_37  O38   C24  N25  C26     0.00   0.0  0
 SAW  Var_01    N34   S36  C17  C16    65.91  30.0  2
 SAW  Var_02    C33   N34  S36  C17    54.34  30.0  1
 SAW  Var_03    H22   C22  N21  C14    73.37  30.0  3
 SAW  Var_04    H23   C23  N21  C14    42.85  30.0  3
 SAW  Var_05    C27   C26  N25  C24  -168.16  30.0  3
 SAW  Var_06    C28   C27  C26  N25   178.60  30.0  3
 SAW  Var_07    C29   C28  C27  C26   179.95  30.0  3
 SAW  Var_08    C30   C29  C28  C27   179.34  30.0  3
 SAW  Var_09    C31   C30  C29  C28   178.82  30.0  3
 SAW  Var_10    C32   C31  C30  C29   179.73  30.0  3
 SAW  Var_11    C33   C32  C31  C30   176.07  30.0  3
 SAW  Var_12    N34   C33  C32  C31   177.52  30.0  3
 SAW  Var_13    S36   N34  C33  C32   156.74  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
 SAW  chir_01  C2  C1   C3   C4   negativ
 SAW  chir_02  C5  C1   C6   C7   positiv
 SAW  chir_03  C8  C10  C6   C3   positiv
 SAW  chir_04  C9  C7   C10  C24  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SAW  plan-1  C11   0.020
 SAW  plan-1  C12   0.020
 SAW  plan-1  C13   0.020
 SAW  plan-1  C14   0.020
 SAW  plan-1  C15   0.020
 SAW  plan-1  C16   0.020
 SAW  plan-1  C17   0.020
 SAW  plan-1  C18   0.020
 SAW  plan-1  C19   0.020
 SAW  plan-1  C20   0.020
 SAW  plan-1  S36   0.020
 SAW  plan-1  H11   0.020
 SAW  plan-1  H12   0.020
 SAW  plan-1  H13   0.020
 SAW  plan-1  H18   0.020
 SAW  plan-1  H19   0.020
 SAW  plan-1  H20   0.020
 SAW  plan-1  N21   0.020
 SAW  plan-2  C9    0.020
 SAW  plan-2  C24   0.020
 SAW  plan-2  N25   0.020
 SAW  plan-2  C26   0.020
 SAW  plan-2  O38   0.020
 SAW  plan-2  HN25  0.020
 SAW  plan-3  C14   0.020
 SAW  plan-3  C22   0.020
 SAW  plan-3  C23   0.020
 SAW  plan-3  N21   0.020

