# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 01:42:10 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26
#
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
 O5S  O5S  2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide  ligand  75  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_O5S
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
 O5S  C01   C   CH3   0  -0.655   9.2432  -1.9940  -2.5650
 O5S  C02   C   CH2   0  -0.574   7.8743  -1.6018  -2.0379
 O5S  C03   C   C     0   0.530   7.8889  -1.1868  -0.5830
 O5S  O04   O   O     0  -0.503   8.9159  -1.0062   0.0593
 O5S  N05   N   N     0  -0.457   6.6834  -1.0223  -0.0274
 O5S  C06   C   C     0  -0.250   6.3271  -0.5439   1.2943
 O5S  C07   C   C     0  -0.164   4.8453  -0.7282   0.9035
 O5S  C08   C   C     0  -0.241   5.3206  -1.0655  -0.5325
 O5S  N09   N   NH1   0  -0.642   4.0067   0.4181   1.0806
 O5S  C10   C   C     0   0.549   2.6773   0.3401   1.2652
 O5S  O11   O   O     0  -0.462   2.0502  -0.7025   1.2973
 O5S  C12   C   CH2   0  -0.491   1.9969   1.6872   1.4809
 O5S  N13   N   NR5   0  -0.586   0.5916   1.6102   1.2041
 O5S  C14   C   CR5   0   0.411  -0.3388   1.2394   2.1507
 O5S  C15   C   CH1   0  -0.369   0.0470   1.0612   3.5618
 O5S  C16   C   CH2   0  -0.490  -0.8556   1.4969   4.6763
 O5S  C17   C   CH2   0  -0.481   0.4078   2.2477   4.4179
 O5S  C18   C   CR5   0  -0.241  -1.5362   1.0091   1.5341
 O5S  C19   C   C     0   0.457  -2.8299   0.6017   2.1419
 O5S  O20   O   O     0  -0.485  -3.5487   1.4076   2.7199
 O5S  N21   N   NT    0  -0.438  -3.1752  -0.6944   1.9892
 O5S  C22   C   CH2   0  -0.340  -4.5099  -1.1580   2.3141
 O5S  C23   C   CH2   0  -0.483  -5.3468  -1.2317   1.0442
 O5S  C24   C   CR6   0  -0.026  -4.5797  -1.8454  -0.1005
 O5S  C25   C   CR6   0   0.362  -5.2506  -2.1848  -1.2874
 O5S  O26   O   O2    0  -0.467  -6.5744  -1.9280  -1.2975
 O5S  C27   C   CH3   0  -0.434  -7.3165  -2.2280  -2.4612
 O5S  C28   C   CR16  0  -0.394  -4.5636  -2.7439  -2.3578
 O5S  C29   C   CR16  0  -0.239  -3.1937  -2.9574  -2.2539
 O5S  C30   C   CR16  0  -0.310  -2.5161  -2.6170  -1.1006
 O5S  C31   C   CR6   0   0.062  -3.2071  -2.0589  -0.0267
 O5S  C32   C   CH2   0  -0.352  -2.4400  -1.6674   1.2136
 O5S  C33   C   CR56  0   0.104  -1.3394   1.2213   0.1369
 O5S  C34   C   CR16  0  -0.335  -2.2055   1.0948  -0.9512
 O5S  C35   C   CR6   0  -0.031  -1.6824   1.3344  -2.1979
 O5S  CL36  CL  CL    0  -0.144  -2.6998   1.1702  -3.5975
 O5S  C37   C   CR16  0  -0.310  -0.3467   1.7043  -2.3847
 O5S  C38   C   CR6   0   0.091   0.5330   1.8442  -1.3219
 O5S  C39   C   CH3   0  -0.761   1.9496   2.2562  -1.6039
 O5S  C40   C   CR56  0   0.313   0.0109   1.5836  -0.0447
 O5S  H1    H   HCH3  0   0.228   9.9548  -1.1739  -2.4845
 O5S  H2    H   HCH3  0   0.228   9.6506  -2.8463  -2.0221
 O5S  H3    H   HCH3  0   0.233   9.1734  -2.2723  -3.6159
 O5S  H4    H   HCH2  0   0.268   7.4661  -0.7712  -2.6235
 O5S  H5    H   HCH2  0   0.259   7.1650  -2.4232  -2.1702
 O5S  H6    H   H     0   0.260   6.6821  -1.1604   2.1207
 O5S  H7    H   H     0   0.250   6.6198   0.4943   1.4760
 O5S  H8    H   H     0   0.293   4.3870  -1.5837   1.3935
 O5S  H9    H   H     0   0.250   5.0988  -0.2901  -1.2711
 O5S  H10   H   H     0   0.258   5.0021  -2.0344  -0.9199
 O5S  H11   H   HNH1  0   0.409   4.4310   1.3293   0.9912
 O5S  H12   H   HCH2  0   0.340   2.1396   1.9734   2.5240
 O5S  H13   H   HCH2  0   0.303   2.4611   2.4767   0.8941
 O5S  H14   H   HCH1  0   0.292   0.6269   0.1622   3.7497
 O5S  H15   H   HCH2  0   0.262  -1.7866   1.9789   4.4162
 O5S  H16   H   HCH2  0   0.259  -0.9076   0.8560   5.5464
 O5S  H17   H   HCH2  0   0.262   1.2354   2.1342   5.1053
 O5S  H18   H   HCH2  0   0.258   0.3248   3.2319   3.9736
 O5S  H19   H   HCH2  0   0.258  -4.4189  -2.1483   2.7675
 O5S  H20   H   HCH2  0   0.270  -4.9698  -0.5013   3.0472
 O5S  H21   H   HCH2  0   0.255  -6.2548  -1.8019   1.2523
 O5S  H22   H   HCH2  0   0.250  -5.6785  -0.2253   0.7689
 O5S  H23   H   HCH3  0   0.258  -8.3447  -1.9412  -2.2547
 O5S  H24   H   HCH3  0   0.226  -6.9626  -1.6651  -3.3290
 O5S  H25   H   HCH3  0   0.227  -7.2905  -3.2944  -2.7000
 O5S  H26   H   HCR6  0   0.274  -5.0718  -3.0142  -3.2734
 O5S  H27   H   HCR6  0   0.252  -2.6607  -3.3848  -3.0933
 O5S  H28   H   HCR6  0   0.240  -1.4455  -2.7677  -1.0320
 O5S  H29   H   HCH2  0   0.285  -1.4623  -1.2762   0.9402
 O5S  H30   H   HCH2  0   0.273  -2.2602  -2.5493   1.8382
 O5S  H31   H   HCR6  0   0.260  -3.2408   0.8091  -0.8203
 O5S  H32   H   HCR6  0   0.267   0.0149   1.8889  -3.3879
 O5S  H33   H   HCH3  0   0.256   2.2147   3.1898  -1.1069
 O5S  H34   H   HCH3  0   0.243   2.6738   1.4999  -1.2971
 O5S  H35   H   HCH3  0   0.271   2.0879   2.4115  -2.6724

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
 O5S  C01  C02   single    1.518  0.020  1.518
 O5S  C02  C03   single    1.513  0.020  1.513
 O5S  O04  C03   double    1.225  0.020  1.225
 O5S  C03  N05   single    1.337  0.020  1.337
 O5S  N05  C06   single    1.450  0.020  1.450
 O5S  N05  C08   single    1.454  0.020  1.454
 O5S  C06  C07   single    1.544  0.020  1.544
 O5S  C08  C07   single    1.550  0.020  1.550
 O5S  C07  N09   single    1.431  0.020  1.431
 O5S  N09  C10   single    1.344  0.020  1.344
 O5S  C39  C38   single    1.502  0.020  1.502
 O5S  C10  O11   double    1.217  0.020  1.217
 O5S  C10  C12   single    1.524  0.020  1.524
 O5S  C12  N13   single    1.434  0.020  1.434
 O5S  C38  C37   aromatic  1.387  0.020  1.387
 O5S  C38  C40   aromatic  1.404  0.020  1.404
 O5S  C37  C35   aromatic  1.399  0.020  1.399
 O5S  N13  C40   aromatic  1.377  0.020  1.377
 O5S  N13  C14   aromatic  1.378  0.020  1.378
 O5S  C40  C33   aromatic  1.410  0.020  1.410
 O5S  C35  CL36  single    1.738  0.020  1.738
 O5S  C35  C34   aromatic  1.373  0.020  1.373
 O5S  C16  C15   single    1.499  0.020  1.499
 O5S  C16  C17   single    1.492  0.020  1.492
 O5S  C14  C15   single    1.474  0.020  1.474
 O5S  C14  C18   aromatic  1.366  0.020  1.366
 O5S  C33  C34   aromatic  1.396  0.020  1.396
 O5S  C33  C18   aromatic  1.427  0.020  1.427
 O5S  C15  C17   single    1.507  0.020  1.507
 O5S  C18  C19   single    1.486  0.020  1.486
 O5S  C30  C29   aromatic  1.380  0.020  1.380
 O5S  C30  C31   aromatic  1.394  0.020  1.394
 O5S  C29  C28   aromatic  1.390  0.020  1.390
 O5S  C32  C31   single    1.510  0.020  1.510
 O5S  C32  N21   single    1.445  0.020  1.445
 O5S  C31  C24   aromatic  1.391  0.020  1.391
 O5S  C28  C25   aromatic  1.389  0.020  1.389
 O5S  C19  N21   single    1.350  0.020  1.350
 O5S  C19  O20   double    1.225  0.020  1.225
 O5S  N21  C22   single    1.450  0.020  1.450
 O5S  C24  C25   aromatic  1.405  0.020  1.405
 O5S  C24  C23   single    1.509  0.020  1.509
 O5S  C25  O26   single    1.349  0.020  1.349
 O5S  C22  C23   single    1.523  0.020  1.523
 O5S  O26  C27   single    1.412  0.020  1.412
 O5S  C01  H1    single    0.970  0.020  1.090
 O5S  C01  H2    single    0.970  0.020  1.090
 O5S  C01  H3    single    0.970  0.020  1.090
 O5S  C02  H4    single    0.970  0.020  1.090
 O5S  C02  H5    single    0.970  0.020  1.090
 O5S  C06  H6    single    0.970  0.020  1.090
 O5S  C06  H7    single    0.970  0.020  1.090
 O5S  C07  H8    single    0.970  0.020  1.090
 O5S  C08  H9    single    0.970  0.020  1.090
 O5S  C08  H10   single    0.970  0.020  1.090
 O5S  N09  H11   single    0.860  0.020  1.020
 O5S  C12  H12   single    0.970  0.020  1.090
 O5S  C12  H13   single    0.970  0.020  1.090
 O5S  C15  H14   single    0.970  0.020  1.090
 O5S  C16  H15   single    0.970  0.020  1.090
 O5S  C16  H16   single    0.970  0.020  1.090
 O5S  C17  H17   single    0.970  0.020  1.090
 O5S  C17  H18   single    0.970  0.020  1.090
 O5S  C22  H19   single    0.970  0.020  1.090
 O5S  C22  H20   single    0.970  0.020  1.090
 O5S  C23  H21   single    0.970  0.020  1.090
 O5S  C23  H22   single    0.970  0.020  1.090
 O5S  C27  H23   single    0.970  0.020  1.090
 O5S  C27  H24   single    0.970  0.020  1.090
 O5S  C27  H25   single    0.970  0.020  1.090
 O5S  C28  H26   single    0.930  0.020  1.080
 O5S  C29  H27   single    0.930  0.020  1.080
 O5S  C30  H28   single    0.930  0.020  1.080
 O5S  C32  H29   single    0.970  0.020  1.090
 O5S  C32  H30   single    0.970  0.020  1.090
 O5S  C34  H31   single    0.930  0.020  1.080
 O5S  C37  H32   single    0.930  0.020  1.080
 O5S  C39  H33   single    0.970  0.020  1.090
 O5S  C39  H34   single    0.970  0.020  1.090
 O5S  C39  H35   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
 O5S  H3    C01  H2    107.75  3.000
 O5S  H3    C01  H1    107.80  3.000
 O5S  H2    C01  H1    107.94  3.000
 O5S  H3    C01  C02   110.06  3.000
 O5S  H2    C01  C02   111.48  3.000
 O5S  H1    C01  C02   111.65  3.000
 O5S  H5    C02  H4    105.27  3.000
 O5S  H5    C02  C03   109.19  3.000
 O5S  H4    C02  C03   108.05  3.000
 O5S  H5    C02  C01   110.41  3.000
 O5S  H4    C02  C01   110.26  3.000
 O5S  C03   C02  C01   113.33  3.000
 O5S  N05   C03  O04   121.32  3.000
 O5S  N05   C03  C02   115.12  3.000
 O5S  O04   C03  C02   123.56  3.000
 O5S  C08   N05  C06    95.52  3.000
 O5S  C08   N05  C03   134.17  3.000
 O5S  C06   N05  C03   129.84  3.000
 O5S  H7    C06  H6    108.89  3.000
 O5S  H7    C06  C07   114.34  3.000
 O5S  H6    C06  C07   115.91  3.000
 O5S  H7    C06  N05   113.50  3.000
 O5S  H6    C06  N05   115.10  3.000
 O5S  C07   C06  N05    88.03  3.000
 O5S  H8    C07  N09   109.11  3.000
 O5S  H8    C07  C08   112.06  3.000
 O5S  N09   C07  C08   117.95  3.000
 O5S  H8    C07  C06   112.62  3.000
 O5S  N09   C07  C06   115.82  3.000
 O5S  C08   C07  C06    88.06  3.000
 O5S  H10   C08  H9    109.31  3.000
 O5S  H10   C08  C07   115.65  3.000
 O5S  H9    C08  C07   114.16  3.000
 O5S  H10   C08  N05   115.04  3.000
 O5S  H9    C08  N05   113.81  3.000
 O5S  C07   C08  N05    87.66  3.000
 O5S  H11   N09  C10   118.70  3.000
 O5S  H11   N09  C07   117.77  3.000
 O5S  C10   N09  C07   123.36  3.000
 O5S  C12   C10  O11   121.56  3.000
 O5S  C12   C10  N09   114.18  3.000
 O5S  O11   C10  N09   124.24  3.000
 O5S  H13   C12  H12   105.64  3.000
 O5S  H13   C12  N13   110.67  3.000
 O5S  H12   C12  N13   109.07  3.000
 O5S  H13   C12  C10   112.00  3.000
 O5S  H12   C12  C10   107.98  3.000
 O5S  N13   C12  C10   111.25  3.000
 O5S  C40   N13  C14   109.45  3.000
 O5S  C14   N13  C12   122.91  3.000
 O5S  C40   N13  C12   126.09  3.000
 O5S  C18   C14  C15   129.88  3.000
 O5S  C18   C14  N13   109.08  3.000
 O5S  C15   C14  N13   120.90  3.000
 O5S  H14   C15  C17   115.19  3.000
 O5S  H14   C15  C16   115.69  3.000
 O5S  C17   C15  C16    59.53  3.000
 O5S  H14   C15  C14   113.92  3.000
 O5S  C17   C15  C14   120.76  3.000
 O5S  C16   C15  C14   121.28  3.000
 O5S  H16   C16  H15   114.61  3.000
 O5S  H16   C16  C17   118.56  3.000
 O5S  H15   C16  C17   117.61  3.000
 O5S  H16   C16  C15   117.05  3.000
 O5S  H15   C16  C15   118.02  3.000
 O5S  C17   C16  C15    60.51  3.000
 O5S  H18   C17  H17   114.50  3.000
 O5S  H18   C17  C16   117.61  3.000
 O5S  H17   C17  C16   119.01  3.000
 O5S  H18   C17  C15   117.65  3.000
 O5S  H17   C17  C15   117.49  3.000
 O5S  C16   C17  C15    59.96  3.000
 O5S  C33   C18  C19   124.14  3.000
 O5S  C19   C18  C14   128.64  3.000
 O5S  C33   C18  C14   107.22  3.000
 O5S  N21   C19  O20   122.34  3.000
 O5S  O20   C19  C18   121.56  3.000
 O5S  N21   C19  C18   116.08  3.000
 O5S  C32   N21  C22   111.91  3.000
 O5S  C22   N21  C19   121.14  3.000
 O5S  C32   N21  C19   125.24  3.000
 O5S  H20   C22  H19   107.64  3.000
 O5S  H20   C22  C23   111.06  3.000
 O5S  H19   C22  C23   110.36  3.000
 O5S  H20   C22  N21   110.34  3.000
 O5S  H19   C22  N21   107.82  3.000
 O5S  C23   C22  N21   109.55  3.000
 O5S  H22   C23  H21   106.02  3.000
 O5S  H22   C23  C24   109.71  3.000
 O5S  H21   C23  C24   110.79  3.000
 O5S  H22   C23  C22   109.38  3.000
 O5S  H21   C23  C22   108.86  3.000
 O5S  C24   C23  C22   111.90  3.000
 O5S  C31   C24  C25   118.62  3.000
 O5S  C25   C24  C23   119.77  3.000
 O5S  C31   C24  C23   121.60  3.000
 O5S  C28   C25  O26   123.79  3.000
 O5S  O26   C25  C24   115.41  3.000
 O5S  C28   C25  C24   120.79  3.000
 O5S  C27   O26  C25   118.79  3.000
 O5S  H25   C27  H24   108.74  3.000
 O5S  H25   C27  H23   108.74  3.000
 O5S  H24   C27  H23   108.73  3.000
 O5S  H25   C27  O26   112.01  3.000
 O5S  H24   C27  O26   112.00  3.000
 O5S  H23   C27  O26   106.52  3.000
 O5S  H26   C28  C29   119.20  3.000
 O5S  H26   C28  C25   121.37  3.000
 O5S  C29   C28  C25   119.43  3.000
 O5S  H27   C29  C30   120.24  3.000
 O5S  H27   C29  C28   119.21  3.000
 O5S  C30   C29  C28   120.55  3.000
 O5S  H28   C30  C31   119.80  3.000
 O5S  H28   C30  C29   120.25  3.000
 O5S  C31   C30  C29   119.95  3.000
 O5S  C32   C31  C30   119.00  3.000
 O5S  C32   C31  C24   120.34  3.000
 O5S  C30   C31  C24   120.65  3.000
 O5S  H30   C32  H29   106.57  3.000
 O5S  H30   C32  C31   110.06  3.000
 O5S  H29   C32  C31   110.08  3.000
 O5S  H30   C32  N21   108.63  3.000
 O5S  H29   C32  N21   110.48  3.000
 O5S  C31   C32  N21   110.91  3.000
 O5S  C40   C33  C34   121.13  3.000
 O5S  C34   C33  C18   131.60  3.000
 O5S  C40   C33  C18   107.25  3.000
 O5S  H31   C34  C35   121.36  3.000
 O5S  H31   C34  C33   121.55  3.000
 O5S  C35   C34  C33   117.09  3.000
 O5S  C37   C35  CL36  118.46  3.000
 O5S  CL36  C35  C34   119.45  3.000
 O5S  C37   C35  C34   122.09  3.000
 O5S  H32   C37  C38   118.77  3.000
 O5S  H32   C37  C35   119.21  3.000
 O5S  C38   C37  C35   122.02  3.000
 O5S  C40   C38  C39   124.92  3.000
 O5S  C40   C38  C37   116.27  3.000
 O5S  C39   C38  C37   118.82  3.000
 O5S  H35   C39  H34   106.89  3.000
 O5S  H35   C39  H33   107.12  3.000
 O5S  H34   C39  H33   107.70  3.000
 O5S  H35   C39  C38   110.08  3.000
 O5S  H34   C39  C38   112.52  3.000
 O5S  H33   C39  C38   112.25  3.000
 O5S  C38   C40  C33   121.40  3.000
 O5S  C33   C40  N13   106.98  3.000
 O5S  C38   C40  N13   131.63  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
 O5S  CONST_01  C37   C38  C40  N13    180.00   0.0  0
 O5S  CONST_02  C34   C33  C40  N13    180.00   0.0  0
 O5S  CONST_03  C18   C33  C40  N13      0.00   0.0  0
 O5S  CONST_04  C33   C18  C14  N13      0.00   0.0  0
 O5S  CONST_05  C38   C40  N13  C14    180.00   0.0  0
 O5S  CONST_06  C33   C40  N13  C14      0.00   0.0  0
 O5S  CONST_07  C40   C33  C18  C14      0.00   0.0  0
 O5S  CONST_08  C34   C33  C18  C14    180.00   0.0  0
 O5S  CONST_09  C40   N13  C14  C18      0.00   0.0  0
 O5S  CONST_10  C38   C40  C33  C18    180.00   0.0  0
 O5S  CONST_11  C35   C34  C33  C18    180.00   0.0  0
 O5S  CONST_12  C29   C30  C31  C24      0.00   0.0  0
 O5S  CONST_13  C29   C28  C25  C24      0.00   0.0  0
 O5S  CONST_14  C30   C29  C28  C25      0.00   0.0  0
 O5S  CONST_15  C30   C31  C24  C25      0.00   0.0  0
 O5S  CONST_16  C31   C30  C29  C28      0.00   0.0  0
 O5S  CONST_17  C31   C24  C25  C28      0.00   0.0  0
 O5S  CONST_18  C37   C38  C40  C33      0.00   0.0  0
 O5S  CONST_19  C37   C35  C34  C33      0.00   0.0  0
 O5S  CONST_20  C38   C37  C35  C34      0.00   0.0  0
 O5S  CONST_21  C38   C40  C33  C34      0.00   0.0  0
 O5S  CONST_22  C40   C38  C37  C35      0.00   0.0  0
 O5S  CONST_23  C40   C33  C34  C35      0.00   0.0  0
 O5S  CONST_24  C40   N13  C14  C15    180.00   0.0  0
 O5S  CONST_25  C33   C18  C14  C15    180.00   0.0  0
 O5S  CONST_26  C38   C40  N13  C12      0.00   0.0  0
 O5S  CONST_27  C33   C40  N13  C12    180.00   0.0  0
 O5S  CONST_28  C15   C14  N13  C12      0.00   0.0  0
 O5S  CONST_29  C18   C14  N13  C12    180.00   0.0  0
 O5S  CONST_30  C39   C38  C40  N13      0.00   0.0  0
 O5S  CONST_31  C19   C18  C14  N13    180.00   0.0  0
 O5S  CONST_32  C19   C18  C14  C15      0.00   0.0  0
 O5S  CONST_33  C40   C33  C18  C19    180.00   0.0  0
 O5S  CONST_34  C34   C33  C18  C19      0.00   0.0  0
 O5S  CONST_35  O26   C25  C24  C23      0.00   0.0  0
 O5S  CONST_36  C29   C28  C25  O26    180.00   0.0  0
 O5S  CONST_37  C31   C24  C25  O26    180.00   0.0  0
 O5S  CONST_38  C39   C38  C40  C33    180.00   0.0  0
 O5S  CONST_39  CL36  C35  C34  C33    180.00   0.0  0
 O5S  CONST_40  C39   C38  C37  C35    180.00   0.0  0
 O5S  CONST_41  C38   C37  C35  CL36   180.00   0.0  0
 O5S  CONST_42  C32   N21  C19  C18      0.00   0.0  0
 O5S  CONST_43  C22   N21  C19  C18    180.00   0.0  0
 O5S  CONST_44  H31   C34  C33  C18      0.00   0.0  0
 O5S  CONST_45  H28   C30  C31  C24    180.00   0.0  0
 O5S  CONST_46  H26   C28  C25  C24    180.00   0.0  0
 O5S  CONST_47  H27   C29  C28  C25    180.00   0.0  0
 O5S  CONST_48  H32   C37  C35  C34    180.00   0.0  0
 O5S  CONST_49  C06   N05  C03  C02    180.00   0.0  0
 O5S  CONST_50  C08   N05  C03  C02      0.00   0.0  0
 O5S  CONST_51  C06   N05  C03  O04      0.00   0.0  0
 O5S  CONST_52  C08   N05  C03  O04    180.00   0.0  0
 O5S  CONST_53  C32   N21  C19  O20    180.00   0.0  0
 O5S  CONST_54  C22   N21  C19  O20      0.00   0.0  0
 O5S  CONST_55  O11   C10  N09  C07      0.00   0.0  0
 O5S  CONST_56  C12   C10  N09  C07    180.00   0.0  0
 O5S  CONST_57  H11   N09  C10  O11    180.00   0.0  0
 O5S  Var_01    C07   C08  N05  C06     -6.68  30.0  1
 O5S  Var_02    C16   C15  C14  N13    141.32  30.0  2
 O5S  Var_03    C17   C16  C15  C14   -109.69  30.0  1
 O5S  Var_04    C30   C31  C32  N21    158.92  30.0  1
 O5S  Var_05    C24   C23  C22  N21     43.63  30.0  1
 O5S  Var_06    C31   C32  N21  C22     54.79  30.0  1
 O5S  Var_07    C31   C24  C23  C22    -11.41  30.0  1
 O5S  Var_08    C32   N21  C22  C23    -68.15  30.0  1
 O5S  Var_09    N21   C19  C18  C14   -103.39  30.0  2
 O5S  Var_10    C40   N13  C12  C10    -76.90  30.0  2
 O5S  Var_11    C28   C25  O26  C27     -0.61  30.0  1
 O5S  Var_12    H33   C39  C38  C37    120.16  30.0  2
 O5S  Var_13    N05   C03  C02  C01   -170.67  30.0  3
 O5S  Var_14    N13   C12  C10  N09    159.61  30.0  3
 O5S  Var_15    H23   C27  O26  C25   -179.74  30.0  3
 O5S  Var_16    H1    C01  C02  C03    -59.74  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
 O5S  chir_01  C07  C06  C08  N09  positiv
 O5S  chir_02  C15  C16  C14  C17  both

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
 O5S  plan-1  C23   0.020
 O5S  plan-1  C24   0.020
 O5S  plan-1  C25   0.020
 O5S  plan-1  O26   0.020
 O5S  plan-1  C28   0.020
 O5S  plan-1  C29   0.020
 O5S  plan-1  C30   0.020
 O5S  plan-1  C31   0.020
 O5S  plan-1  C32   0.020
 O5S  plan-1  H26   0.020
 O5S  plan-1  H27   0.020
 O5S  plan-1  H28   0.020
 O5S  plan-2  C12   0.020
 O5S  plan-2  N13   0.020
 O5S  plan-2  C14   0.020
 O5S  plan-2  C15   0.020
 O5S  plan-2  C18   0.020
 O5S  plan-2  C19   0.020
 O5S  plan-2  C33   0.020
 O5S  plan-2  C34   0.020
 O5S  plan-2  C35   0.020
 O5S  plan-2  CL36  0.020
 O5S  plan-2  C37   0.020
 O5S  plan-2  C38   0.020
 O5S  plan-2  C39   0.020
 O5S  plan-2  C40   0.020
 O5S  plan-2  H31   0.020
 O5S  plan-2  H32   0.020
 O5S  plan-3  C07   0.020
 O5S  plan-3  N09   0.020
 O5S  plan-3  C10   0.020
 O5S  plan-3  O11   0.020
 O5S  plan-3  C12   0.020
 O5S  plan-3  H11   0.020
 O5S  plan-4  C18   0.020
 O5S  plan-4  C19   0.020
 O5S  plan-4  O20   0.020
 O5S  plan-4  N21   0.020
 O5S  plan-4  C22   0.020
 O5S  plan-4  C32   0.020
 O5S  plan-5  C02   0.020
 O5S  plan-5  C03   0.020
 O5S  plan-5  O04   0.020
 O5S  plan-5  N05   0.020
 O5S  plan-5  C06   0.020
 O5S  plan-5  C08   0.020

