# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 08:14:07 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3S,5S,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]tricyclo[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)C34CC5CC(CC(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
 DSO  DSO  (3S,5S,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  83  38  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DSO
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
 DSO  C1    C  C     0  -0.418   2.0703   0.2463  10.8145
 DSO  C2    C  CR16  0  -0.251   0.6789  -0.3264  11.0866
 DSO  C3    C  C     0  -0.417  -0.3192   0.8153  11.2807
 DSO  C4    C  CH2   0  -0.393   0.2450  -1.1919   9.9022
 DSO  C5    C  C     0  -0.247   2.0266   1.1047   9.5498
 DSO  C6    C  C     0  -0.419   1.0265   2.2474   9.7370
 DSO  C7    C  C     0  -0.407   1.5951   0.2402   8.3624
 DSO  C8    C  C     0  -0.246  -0.3634   1.6699  10.0138
 DSO  C9    C  CR6   0  -0.267   0.1933  -0.3523   8.6192
 DSO  C10   C  C     0  -0.412  -0.7991   0.8094   8.8251
 DSO  C11   C  CR16  0  -0.339   2.2899  -1.8123  -7.4144
 DSO  C12   C  CR16  0  -0.235   1.0271  -2.3418  -7.1033
 DSO  C13   C  CR16  0  -0.348  -0.0400  -1.5358  -6.8211
 DSO  C14   C  CR6   0   0.296   2.4864  -0.4528  -7.4621
 DSO  C15   C  CR66  0   0.043   1.3672   0.4152  -7.2437
 DSO  C16   C  CR66  0   0.193   0.1000  -0.1291  -6.8879
 DSO  C17   C  CR6   0  -0.288  -0.9599   0.7953  -6.6441
 DSO  C18   C  CR16  0  -0.245  -0.7877   2.1477  -6.7819
 DSO  C19   C  CR16  0  -0.250   0.4507   2.6594  -7.1973
 DSO  C20   C  CR16  0  -0.288   1.4957   1.8108  -7.4275
 DSO  C22   C  CH3   0  -0.545   4.3904   0.7724  -6.6241
 DSO  C23   C  CH3   0  -0.545   4.6576  -0.6929  -8.5053
 DSO  C24   C  C     0   0.613  -0.2154  -1.2323   7.4393
 DSO  N25   N  NH1   0  -0.651  -0.4011  -0.6023   6.2675
 DSO  C26   C  CH2   0  -0.229  -0.7057  -1.3063   5.0387
 DSO  C27   C  CH2   0  -0.477  -0.7712  -0.3441   3.8638
 DSO  C28   C  CH2   0  -0.417  -1.0153  -1.0760   2.5507
 DSO  C29   C  CH2   0  -0.414  -1.1265  -0.1414   1.3532
 DSO  C30   C  CH2   0  -0.414  -1.3405  -0.8880   0.0426
 DSO  C31   C  CH2   0  -0.422  -1.5475   0.0365  -1.1494
 DSO  C32   C  CH2   0  -0.446  -1.7569  -0.7218  -2.4540
 DSO  C33   C  CH2   0  -0.258  -2.1167   0.2112  -3.5979
 DSO  N34   N  NC1   0  -0.737  -2.3447  -0.5669  -4.8136
 DSO  S36   S  S     0   1.373  -2.5966   0.2485  -6.2225
 DSO  O37   O  OS    0  -0.664  -3.0605  -0.7373  -7.1908
 DSO  O38   O  O     0  -0.497  -0.3501  -2.4460   7.5349
 DSO  H1C1  H  H     0   0.223   2.4114   0.8418  11.6670
 DSO  H1C2  H  H     0   0.222   2.7927  -0.5668  10.6901
 DSO  H2C   H  HCR6  0   0.224   0.7068  -0.9480  11.9866
 DSO  H3C1  H  H     0   0.222  -1.3141   0.4136  11.4992
 DSO  H3C2  H  H     0   0.223  -0.0334   1.4293  12.1405
 DSO  H4C1  H  HCH2  0   0.225  -0.7358  -1.6326  10.1038
 DSO  H4C2  H  HCH2  0   0.226   0.9460  -2.0219   9.7786
 DSO  H5C   H  H     0   0.228   3.0203   1.5141   9.3456
 DSO  H6C1  H  H     0   0.223   1.0020   2.8739   8.8396
 DSO  H6C2  H  H     0   0.225   1.3385   2.8929  10.5638
 DSO  H7C1  H  H     0   0.235   2.3184  -0.5670   8.2040
 DSO  H7C2  H  H     0   0.226   1.5974   0.8458   7.4501
 DSO  H8C   H  H     0   0.228  -1.0835   2.4836  10.1398
 DSO  H101  H  H     0   0.225  -0.8523   1.4412   7.9327
 DSO  H102  H  H     0   0.236  -1.8068   0.4144   8.9893
 DSO  H11   H  HCR6  0   0.269   3.1119  -2.4930  -7.5907
 DSO  H12   H  HCR6  0   0.264   0.9061  -3.4165  -7.0622
 DSO  H13   H  HCR6  0   0.251  -0.9802  -1.9920  -6.5586
 DSO  H18   H  HCR6  0   0.288  -1.6031   2.8308  -6.5925
 DSO  H19   H  HCR6  0   0.271   0.5649   3.7242  -7.3448
 DSO  H20   H  HCR6  0   0.280   2.4359   2.2083  -7.7827
 DSO  H221  H  HCH3  0   0.241   5.1643   1.4469  -6.9917
 DSO  H222  H  HCH3  0   0.252   3.6869   1.3582  -6.0371
 DSO  H223  H  HCH3  0   0.223   4.8635   0.0464  -5.9500
 DSO  H231  H  HCH3  0   0.248   4.1643  -1.1114  -9.3818
 DSO  H232  H  HCH3  0   0.249   5.4799  -0.0649  -8.8489
 DSO  H233  H  HCH3  0   0.211   5.0937  -1.5178  -7.9265
 DSO  H25   H  HNH1  0   0.394  -0.2689   0.3942   6.2152
 DSO  H261  H  HCH2  0   0.227  -1.6580  -1.8362   5.1345
 DSO  H262  H  HCH2  0   0.225   0.0593  -2.0651   4.8505
 DSO  H271  H  HCH2  0   0.227   0.1661   0.2187   3.8005
 DSO  H272  H  HCH2  0   0.229  -1.5675   0.3884   4.0314
 DSO  H281  H  HCH2  0   0.215  -1.9322  -1.6702   2.6287
 DSO  H282  H  HCH2  0   0.216  -0.2033  -1.7909   2.3809
 DSO  H291  H  HCH2  0   0.212  -0.2223   0.4728   1.2812
 DSO  H292  H  HCH2  0   0.211  -1.9556   0.5563   1.5138
 DSO  H301  H  HCH2  0   0.211  -2.2103  -1.5471   0.1400
 DSO  H302  H  HCH2  0   0.212  -0.4837  -1.5445  -0.1438
 DSO  H311  H  HCH2  0   0.218  -0.6893   0.7092  -1.2504
 DSO  H312  H  HCH2  0   0.215  -2.4151   0.6775  -0.9595
 DSO  H321  H  HCH2  0   0.227  -2.5594  -1.4554  -2.3217
 DSO  H322  H  HCH2  0   0.233  -0.8555  -1.2835  -2.7122
 DSO  H331  H  HCH2  0   0.248  -1.2937   0.9064  -3.7799
 DSO  H332  H  HCH2  0   0.238  -2.9956   0.8054  -3.3303
 DSO  H34   H  HNC1  0   0.411  -3.0378  -1.3017  -4.7047
 DSO  N21   N  NT    0  -0.491   3.7321   0.1228  -7.7494
 DSO  O35   O  OS    0  -0.650  -3.4163   1.4372  -6.0223

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
 DSO  C1   C2    single    1.529  0.020  1.529
 DSO  C1   C5    single    1.529  0.020  1.529
 DSO  C1   H1C1  single    0.970  0.020  1.090
 DSO  C1   H1C2  single    0.970  0.020  1.090
 DSO  C2   C3    single    1.529  0.020  1.529
 DSO  C2   C4    single    1.530  0.020  1.530
 DSO  C2   H2C   single    0.970  0.020  1.090
 DSO  C3   C8    single    1.529  0.020  1.529
 DSO  C3   H3C1  single    0.970  0.020  1.090
 DSO  C3   H3C2  single    0.970  0.020  1.090
 DSO  C4   C9    single    1.534  0.020  1.534
 DSO  C4   H4C1  single    0.970  0.020  1.090
 DSO  C4   H4C2  single    0.970  0.020  1.090
 DSO  C5   C6    single    1.530  0.020  1.530
 DSO  C5   C7    single    1.531  0.020  1.531
 DSO  C5   H5C   single    0.970  0.020  1.090
 DSO  C6   C8    single    1.530  0.020  1.530
 DSO  C6   H6C1  single    0.970  0.020  1.090
 DSO  C6   H6C2  single    0.970  0.020  1.090
 DSO  C7   C9    single    1.543  0.020  1.543
 DSO  C7   H7C1  single    0.970  0.020  1.090
 DSO  C7   H7C2  single    0.970  0.020  1.090
 DSO  C8   C10   single    1.531  0.020  1.531
 DSO  C8   H8C   single    0.970  0.020  1.090
 DSO  C9   C10   single    1.542  0.020  1.542
 DSO  C9   C24   single    1.528  0.020  1.528
 DSO  C10  H101  single    0.970  0.020  1.090
 DSO  C10  H102  single    0.970  0.020  1.090
 DSO  C11  C12   aromatic  1.404  0.020  1.404
 DSO  C11  C14   aromatic  1.374  0.020  1.374
 DSO  C11  H11   single    0.930  0.020  1.080
 DSO  C12  C13   aromatic  1.367  0.020  1.367
 DSO  C12  H12   single    0.930  0.020  1.080
 DSO  C13  C16   aromatic  1.415  0.020  1.415
 DSO  C13  H13   single    0.930  0.020  1.080
 DSO  C14  C15   aromatic  1.433  0.020  1.433
 DSO  C14  N21   single    1.402  0.020  1.402
 DSO  C15  C16   aromatic  1.424  0.020  1.424
 DSO  C15  C20   aromatic  1.413  0.020  1.413
 DSO  C16  C17   aromatic  1.427  0.020  1.427
 DSO  C17  C18   aromatic  1.370  0.020  1.370
 DSO  C17  S36   single    1.776  0.020  1.776
 DSO  C18  C19   aromatic  1.403  0.020  1.403
 DSO  C18  H18   single    0.930  0.020  1.080
 DSO  C19  C20   aromatic  1.366  0.020  1.366
 DSO  C19  H19   single    0.930  0.020  1.080
 DSO  C20  H20   single    0.930  0.020  1.080
 DSO  N21  C22   single    1.457  0.020  1.457
 DSO  N21  C23   single    1.447  0.020  1.447
 DSO  C22  H221  single    0.970  0.020  1.090
 DSO  C22  H222  single    0.970  0.020  1.090
 DSO  C22  H223  single    0.970  0.020  1.090
 DSO  C23  H231  single    0.970  0.020  1.090
 DSO  C23  H232  single    0.970  0.020  1.090
 DSO  C23  H233  single    0.970  0.020  1.090
 DSO  C24  N25   single    1.343  0.020  1.343
 DSO  C24  O38   double    1.225  0.020  1.225
 DSO  N25  C26   single    1.449  0.020  1.449
 DSO  N25  H25   single    0.860  0.020  1.020
 DSO  C26  C27   single    1.520  0.020  1.520
 DSO  C26  H261  single    0.970  0.020  1.090
 DSO  C26  H262  single    0.970  0.020  1.090
 DSO  C27  C28   single    1.523  0.020  1.523
 DSO  C27  H271  single    0.970  0.020  1.090
 DSO  C27  H272  single    0.970  0.020  1.090
 DSO  C28  C29   single    1.523  0.020  1.523
 DSO  C28  H281  single    0.970  0.020  1.090
 DSO  C28  H282  single    0.970  0.020  1.090
 DSO  C29  C30   single    1.523  0.020  1.523
 DSO  C29  H291  single    0.970  0.020  1.090
 DSO  C29  H292  single    0.970  0.020  1.090
 DSO  C30  C31   single    1.523  0.020  1.523
 DSO  C30  H301  single    0.970  0.020  1.090
 DSO  C30  H302  single    0.970  0.020  1.090
 DSO  C31  C32   single    1.523  0.020  1.523
 DSO  C31  H311  single    0.970  0.020  1.090
 DSO  C31  H312  single    0.970  0.020  1.090
 DSO  C32  C33   single    1.519  0.020  1.519
 DSO  C32  H321  single    0.970  0.020  1.090
 DSO  C32  H322  single    0.970  0.020  1.090
 DSO  C33  N34   single    1.461  0.020  1.461
 DSO  C33  H331  single    0.970  0.020  1.090
 DSO  C33  H332  single    0.970  0.020  1.090
 DSO  N34  S36   single    1.647  0.020  1.647
 DSO  N34  H34   single    0.890  0.020  1.040
 DSO  O35  S36   double    1.458  0.020  1.458
 DSO  S36  O37   double    1.458  0.020  1.458

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
 DSO  H1C2  C1   H1C1  106.67  3.000
 DSO  H1C2  C1   C5    109.99  3.000
 DSO  H1C1  C1   C5    110.34  3.000
 DSO  H1C2  C1   C2    110.03  3.000
 DSO  H1C1  C1   C2    110.42  3.000
 DSO  C5    C1   C2    109.36  3.000
 DSO  H2C   C2   C4    108.82  3.000
 DSO  H2C   C2   C3    109.66  3.000
 DSO  C4    C2   C3    109.61  3.000
 DSO  H2C   C2   C1    109.63  3.000
 DSO  C4    C2   C1    109.40  3.000
 DSO  C3    C2   C1    109.69  3.000
 DSO  H3C2  C3   H3C1  106.64  3.000
 DSO  H3C2  C3   C8    110.18  3.000
 DSO  H3C1  C3   C8    110.13  3.000
 DSO  H3C2  C3   C2    110.37  3.000
 DSO  H3C1  C3   C2    110.15  3.000
 DSO  C8    C3   C2    109.34  3.000
 DSO  H4C2  C4   H4C1  106.85  3.000
 DSO  H4C2  C4   C9    110.03  3.000
 DSO  H4C1  C4   C9    110.15  3.000
 DSO  H4C2  C4   C2    109.58  3.000
 DSO  H4C1  C4   C2    109.84  3.000
 DSO  C9    C4   C2    110.33  3.000
 DSO  H5C   C5   C7    108.82  3.000
 DSO  H5C   C5   C6    109.70  3.000
 DSO  C7    C5   C6    109.41  3.000
 DSO  H5C   C5   C1    109.79  3.000
 DSO  C7    C5   C1    109.42  3.000
 DSO  C6    C5   C1    109.68  3.000
 DSO  H6C2  C6   H6C1  106.75  3.000
 DSO  H6C2  C6   C8    110.18  3.000
 DSO  H6C1  C6   C8    110.11  3.000
 DSO  H6C2  C6   C5    110.27  3.000
 DSO  H6C1  C6   C5    109.98  3.000
 DSO  C8    C6   C5    109.51  3.000
 DSO  H7C2  C7   H7C1  106.60  3.000
 DSO  H7C2  C7   C9    110.66  3.000
 DSO  H7C1  C7   C9    109.93  3.000
 DSO  H7C2  C7   C5    109.47  3.000
 DSO  H7C1  C7   C5    110.01  3.000
 DSO  C9    C7   C5    110.10  3.000
 DSO  H8C   C8   C10   108.68  3.000
 DSO  H8C   C8   C6    109.76  3.000
 DSO  C10   C8   C6    109.28  3.000
 DSO  H8C   C8   C3    109.84  3.000
 DSO  C10   C8   C3    109.72  3.000
 DSO  C6    C8   C3    109.55  3.000
 DSO  C24   C9   C10   111.41  3.000
 DSO  C24   C9   C7    109.61  3.000
 DSO  C10   C9   C7    108.52  3.000
 DSO  C24   C9   C4    109.86  3.000
 DSO  C10   C9   C4    108.81  3.000
 DSO  C7    C9   C4    108.58  3.000
 DSO  H102  C10  H101  106.60  3.000
 DSO  H102  C10  C9    109.92  3.000
 DSO  H101  C10  C9    110.94  3.000
 DSO  H102  C10  C8    110.39  3.000
 DSO  H101  C10  C8    108.81  3.000
 DSO  C9    C10  C8    110.13  3.000
 DSO  H11   C11  C14   120.54  3.000
 DSO  H11   C11  C12   118.82  3.000
 DSO  C14   C11  C12   120.62  3.000
 DSO  H12   C12  C13   119.37  3.000
 DSO  H12   C12  C11   118.91  3.000
 DSO  C13   C12  C11   121.70  3.000
 DSO  H13   C13  C16   121.24  3.000
 DSO  H13   C13  C12   118.81  3.000
 DSO  C16   C13  C12   119.95  3.000
 DSO  N21   C14  C15   118.45  3.000
 DSO  N21   C14  C11   122.70  3.000
 DSO  C15   C14  C11   118.82  3.000
 DSO  C20   C15  C16   119.38  3.000
 DSO  C20   C15  C14   120.48  3.000
 DSO  C16   C15  C14   120.09  3.000
 DSO  C17   C16  C15   117.12  3.000
 DSO  C17   C16  C13   124.21  3.000
 DSO  C15   C16  C13   118.66  3.000
 DSO  S36   C17  C18   116.33  3.000
 DSO  S36   C17  C16   121.69  3.000
 DSO  C18   C17  C16   121.92  3.000
 DSO  H18   C18  C19   119.17  3.000
 DSO  H18   C18  C17   120.77  3.000
 DSO  C19   C18  C17   120.05  3.000
 DSO  H19   C19  C20   120.54  3.000
 DSO  H19   C19  C18   119.54  3.000
 DSO  C20   C19  C18   119.92  3.000
 DSO  H20   C20  C19   119.50  3.000
 DSO  H20   C20  C15   119.01  3.000
 DSO  C19   C20  C15   121.47  3.000
 DSO  H223  C22  H222  107.67  3.000
 DSO  H223  C22  H221  108.07  3.000
 DSO  H222  C22  H221  107.93  3.000
 DSO  H223  C22  N21   111.98  3.000
 DSO  H222  C22  N21   111.40  3.000
 DSO  H221  C22  N21   109.64  3.000
 DSO  H233  C23  H232  107.42  3.000
 DSO  H233  C23  H231  108.38  3.000
 DSO  H232  C23  H231  108.02  3.000
 DSO  H233  C23  N21   113.72  3.000
 DSO  H232  C23  N21   108.81  3.000
 DSO  H231  C23  N21   110.32  3.000
 DSO  O38   C24  N25   121.17  3.000
 DSO  O38   C24  C9    122.68  3.000
 DSO  N25   C24  C9    116.15  3.000
 DSO  H25   N25  C26   117.69  3.000
 DSO  H25   N25  C24   119.43  3.000
 DSO  C26   N25  C24   122.76  3.000
 DSO  H262  C26  H261  106.74  3.000
 DSO  H262  C26  C27   109.65  3.000
 DSO  H261  C26  C27   109.68  3.000
 DSO  H262  C26  N25   109.63  3.000
 DSO  H261  C26  N25   110.13  3.000
 DSO  C27   C26  N25   110.92  3.000
 DSO  H272  C27  H271  106.71  3.000
 DSO  H272  C27  C28   109.69  3.000
 DSO  H271  C27  C28   109.53  3.000
 DSO  H272  C27  C26   109.66  3.000
 DSO  H271  C27  C26   109.46  3.000
 DSO  C28   C27  C26   111.66  3.000
 DSO  H282  C28  H281  106.12  3.000
 DSO  H282  C28  C29   109.43  3.000
 DSO  H281  C28  C29   109.13  3.000
 DSO  H282  C28  C27   109.18  3.000
 DSO  H281  C28  C27   109.48  3.000
 DSO  C29   C28  C27   113.25  3.000
 DSO  H292  C29  H291  106.10  3.000
 DSO  H292  C29  C30   109.39  3.000
 DSO  H291  C29  C30   109.52  3.000
 DSO  H292  C29  C28   109.32  3.000
 DSO  H291  C29  C28   109.60  3.000
 DSO  C30   C29  C28   112.70  3.000
 DSO  H302  C30  H301  105.99  3.000
 DSO  H302  C30  C31   109.70  3.000
 DSO  H301  C30  C31   109.08  3.000
 DSO  H302  C30  C29   109.29  3.000
 DSO  H301  C30  C29   109.26  3.000
 DSO  C31   C30  C29   113.27  3.000
 DSO  H312  C31  H311  106.09  3.000
 DSO  H312  C31  C32   109.33  3.000
 DSO  H311  C31  C32   109.54  3.000
 DSO  H312  C31  C30   109.11  3.000
 DSO  H311  C31  C30   109.79  3.000
 DSO  C32   C31  C30   112.76  3.000
 DSO  H322  C32  H321  106.77  3.000
 DSO  H322  C32  C33   109.45  3.000
 DSO  H321  C32  C33   109.19  3.000
 DSO  H322  C32  C31   110.17  3.000
 DSO  H321  C32  C31   109.31  3.000
 DSO  C33   C32  C31   111.82  3.000
 DSO  H332  C33  H331  107.47  3.000
 DSO  H332  C33  N34   111.55  3.000
 DSO  H331  C33  N34   108.53  3.000
 DSO  H332  C33  C32   109.85  3.000
 DSO  H331  C33  C32   109.74  3.000
 DSO  N34   C33  C32   109.65  3.000
 DSO  H34   N34  S36   110.21  3.000
 DSO  H34   N34  C33   113.72  3.000
 DSO  S36   N34  C33   118.15  3.000
 DSO  O37   S36  O35   117.63  3.000
 DSO  O37   S36  N34   106.39  3.000
 DSO  O35   S36  N34   111.85  3.000
 DSO  O37   S36  C17   110.10  3.000
 DSO  O35   S36  C17   107.44  3.000
 DSO  N34   S36  C17   102.39  3.000
 DSO  C23   N21  C22   111.46  3.000
 DSO  C23   N21  C14   116.36  3.000
 DSO  C22   N21  C14   115.23  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
 DSO  CONST_01  C16   C13  C12  C11     0.00   0.0  0
 DSO  CONST_02  C16   C15  C14  C11     0.00   0.0  0
 DSO  CONST_03  C20   C15  C14  C11   180.00   0.0  0
 DSO  CONST_04  C15   C14  C11  C12     0.00   0.0  0
 DSO  CONST_05  C15   C16  C13  C12     0.00   0.0  0
 DSO  CONST_06  C17   C16  C13  C12   180.00   0.0  0
 DSO  CONST_07  C14   C11  C12  C13     0.00   0.0  0
 DSO  CONST_08  C14   C15  C16  C13     0.00   0.0  0
 DSO  CONST_09  C20   C15  C16  C13   180.00   0.0  0
 DSO  CONST_10  C18   C17  C16  C13   180.00   0.0  0
 DSO  CONST_11  C17   C16  C15  C14   180.00   0.0  0
 DSO  CONST_12  C19   C20  C15  C14   180.00   0.0  0
 DSO  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 DSO  CONST_14  C18   C19  C20  C15     0.00   0.0  0
 DSO  CONST_15  C19   C20  C15  C16     0.00   0.0  0
 DSO  CONST_16  C19   C18  C17  C16     0.00   0.0  0
 DSO  CONST_17  C20   C15  C16  C17     0.00   0.0  0
 DSO  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 DSO  CONST_19  N21   C14  C11  C12   180.00   0.0  0
 DSO  CONST_20  S36   C17  C16  C13     0.00   0.0  0
 DSO  CONST_21  S36   C17  C16  C15   180.00   0.0  0
 DSO  CONST_22  N21   C14  C15  C16   180.00   0.0  0
 DSO  CONST_23  S36   C17  C18  C19   180.00   0.0  0
 DSO  CONST_24  N21   C14  C15  C20     0.00   0.0  0
 DSO  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 DSO  CONST_26  H11   C11  C12  C13   180.00   0.0  0
 DSO  CONST_27  H12   C12  C11  C14   180.00   0.0  0
 DSO  CONST_28  H20   C20  C15  C14     0.00   0.0  0
 DSO  CONST_29  H19   C19  C20  C15   180.00   0.0  0
 DSO  CONST_30  H18   C18  C17  C16   180.00   0.0  0
 DSO  CONST_35  C26   N25  C24  C9    180.00   0.0  0
 DSO  CONST_36  H25   N25  C24  C9      0.00   0.0  0
 DSO  CONST_37  O38   C24  N25  C26     0.00   0.0  0
 DSO  Var_01    N34   S36  C17  C16    61.17  30.0  2
 DSO  Var_02    C33   N34  S36  C17    75.79  30.0  1
 DSO  Var_03    H221  C22  N21  C14  -162.02  30.0  3
 DSO  Var_04    H231  C23  N21  C14    49.18  30.0  3
 DSO  Var_05    C27   C26  N25  C24  -176.28  30.0  3
 DSO  Var_06    C28   C27  C26  N25   176.89  30.0  3
 DSO  Var_07    C29   C28  C27  C26   178.38  30.0  3
 DSO  Var_08    C30   C29  C28  C27   178.76  30.0  3
 DSO  Var_09    C31   C30  C29  C28   176.10  30.0  3
 DSO  Var_10    C32   C31  C30  C29   179.86  30.0  3
 DSO  Var_11    C33   C32  C31  C30   173.55  30.0  3
 DSO  Var_12    N34   C33  C32  C31  -178.35  30.0  3
 DSO  Var_13    S36   N34  C33  C32  -173.80  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
 DSO  chir_01  C2  C1   C3   C4   negativ
 DSO  chir_02  C5  C1   C6   C7   positiv
 DSO  chir_03  C8  C10  C6   C3   positiv
 DSO  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
 DSO  plan-1  C11  0.020
 DSO  plan-1  C12  0.020
 DSO  plan-1  C13  0.020
 DSO  plan-1  C14  0.020
 DSO  plan-1  C15  0.020
 DSO  plan-1  C16  0.020
 DSO  plan-1  C17  0.020
 DSO  plan-1  C18  0.020
 DSO  plan-1  C19  0.020
 DSO  plan-1  C20  0.020
 DSO  plan-1  S36  0.020
 DSO  plan-1  H11  0.020
 DSO  plan-1  H12  0.020
 DSO  plan-1  H13  0.020
 DSO  plan-1  H18  0.020
 DSO  plan-1  H19  0.020
 DSO  plan-1  H20  0.020
 DSO  plan-1  N21  0.020
 DSO  plan-2  C9   0.020
 DSO  plan-2  C24  0.020
 DSO  plan-2  N25  0.020
 DSO  plan-2  C26  0.020
 DSO  plan-2  O38  0.020
 DSO  plan-2  H25  0.020
 DSO  plan-3  C14  0.020
 DSO  plan-3  C22  0.020
 DSO  plan-3  C23  0.020
 DSO  plan-3  N21  0.020

