# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 07:51:15 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: 2-[5-[5-ethanoyl-1-[(2R)-2-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrol-1-yl-ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCc2n(C[C@H](O)CN3CC[C@H](CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)n5cccc5)c4)C(F)(F)F)c2C1
#
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
 23Z  23Z  2-[5-[5-ethanoyl-1-[(2R)-2-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrol-1-yl-ethanone  ligand  85  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_23Z
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
 23Z  C1    C  C     0   0.523   1.2141  -6.1778   0.3071
 23Z  O2    O  O     0  -0.502   2.3171  -6.6877   0.4542
 23Z  N3    N  NT    0  -0.455   0.6565  -5.3971   1.2633
 23Z  C4    C  CH2   0  -0.331   1.3827  -5.0891   2.4841
 23Z  C5    C  CH2   0  -0.509   1.9274  -3.6613   2.4431
 23Z  C6    C  CR5   0   0.456   0.8163  -2.7843   1.9894
 23Z  C7    C  CR5   0  -0.219  -0.3460  -3.2218   1.3988
 23Z  C8    C  CH2   0  -0.376  -0.5912  -4.6691   1.1061
 23Z  C9    C  CR5   0   0.262  -1.0874  -2.0457   1.1583
 23Z  N10   N  N     0  -0.310  -0.4104  -0.9828   1.5722
 23Z  N11   N  NR5   0  -0.349   0.7256  -1.4429   2.0757
 23Z  C12   C  CH2   0  -0.312   1.7268  -0.5145   2.5472
 23Z  C13   C  CH1   0   0.034   2.5623   0.0475   1.4099
 23Z  O14   O  OH1   0  -0.680   3.2508  -0.9987   0.7751
 23Z  C15   C  CH2   0  -0.302   3.5654   1.0735   1.9473
 23Z  N16   N  NT    0  -0.454   4.6008   1.2973   0.9582
 23Z  C17   C  CH2   0  -0.274   5.8537   1.7628   1.5259
 23Z  C18   C  CH2   0  -0.431   6.9556   1.7790   0.4792
 23Z  C19   C  CH1   0  -0.229   6.5824   2.6502  -0.7210
 23Z  C20   C  CH2   0  -0.452   5.2136   2.2006  -1.2373
 23Z  C21   C  CH2   0  -0.284   4.1772   2.1684  -0.1254
 23Z  C22   C  CT    0   0.214   7.6744   2.6779  -1.8183
 23Z  C23   C  CR6   0   0.106  -2.4029  -1.8762   0.5420
 23Z  C24   C  CR16  0  -0.355  -3.3023  -2.9304   0.4309
 23Z  C25   C  CR16  0  -0.264  -4.5397  -2.7272  -0.1563
 23Z  C26   C  CR6   0  -0.230  -4.9132  -1.4801  -0.6327
 23Z  C27   C  CR6   0  -0.079  -4.0156  -0.4015  -0.5263
 23Z  C28   C  CR16  0  -0.294  -2.7744  -0.6224   0.0523
 23Z  S29   S  S2    0   0.108  -4.4990   1.1767  -1.1563
 23Z  C30   C  CH2   0  -0.777  -3.2447   2.2598  -0.4401
 23Z  C31   C  C     0   0.635  -3.6425   3.6795  -0.7599
 23Z  O32   O  O     0  -0.405  -4.6233   3.9525  -1.4049
 23Z  N33   N  NR5   0  -0.517  -2.8012   4.6634  -0.2686
 23Z  C34   C  CR15  0  -0.024  -3.0058   6.0202  -0.4560
 23Z  C35   C  CR15  0  -0.354  -1.9901   6.6831   0.1520
 23Z  C36   C  CR15  0  -0.337  -1.1220   5.7074   0.7376
 23Z  C37   C  CR15  0  -0.029  -1.6403   4.4836   0.4667
 23Z  C38   C  CT    0   1.064  -6.2773  -1.2931  -1.2219
 23Z  F39   F  F     0  -0.297  -6.9398  -2.4437  -1.3550
 23Z  F40   F  F     0  -0.313  -7.0425  -0.4913  -0.4673
 23Z  F41   F  F     0  -0.317  -6.2244  -0.7347  -2.4416
 23Z  O42   O  OH1   0  -0.679   7.9501   1.3672  -2.2960
 23Z  C43   C  CH3   0  -0.815   0.4176  -6.4100  -0.9554
 23Z  C44   C  CH3   0  -0.681   7.2482   3.5774  -2.9805
 23Z  C45   C  CH3   0  -0.668   8.9928   3.1995  -1.2559
 23Z  H4    H  HCH2  0   0.259   0.6943  -5.1945   3.3267
 23Z  H4A   H  HCH2  0   0.274   2.1852  -5.8070   2.6205
 23Z  H5    H  HCH2  0   0.266   2.2884  -3.3762   3.4341
 23Z  H5A   H  HCH2  0   0.269   2.7763  -3.5944   1.7593
 23Z  H8    H  HCH2  0   0.285  -0.9738  -4.7964   0.0959
 23Z  H8A   H  HCH2  0   0.263  -1.3445  -5.0897   1.7823
 23Z  H12   H  HCH2  0   0.277   1.2178   0.2918   3.0757
 23Z  H12A  H  HCH2  0   0.262   2.3667  -1.0319   3.2634
 23Z  H13   H  HCH1  0   0.212   1.8769   0.5424   0.7047
 23Z  HO14  H  HOH1  0   0.438   4.0894  -0.5927   0.4898
 23Z  H15   H  HCH2  0   0.222   3.0447   1.9940   2.2484
 23Z  H15A  H  HCH2  0   0.242   4.0414   0.6688   2.8459
 23Z  H17   H  HCH2  0   0.193   5.7442   2.7729   1.9565
 23Z  H17A  H  HCH2  0   0.240   6.1357   1.0985   2.3457
 23Z  H18   H  HCH2  0   0.236   7.8695   2.1381   0.9556
 23Z  H18A  H  HCH2  0   0.218   7.1496   0.7560   0.1462
 23Z  H19   H  HCH1  0   0.212   6.4730   3.6832  -0.3638
 23Z  H20   H  HCH2  0   0.243   4.8487   2.8632  -2.0238
 23Z  H20A  H  HCH2  0   0.212   5.2786   1.1956  -1.6695
 23Z  H21   H  HCH2  0   0.246   3.2276   1.8133  -0.5313
 23Z  H21A  H  HCH2  0   0.203   3.9970   3.1918   0.2452
 23Z  H24   H  HCR6  0   0.271  -3.0666  -3.9115   0.8178
 23Z  H25   H  HCR6  0   0.277  -5.2203  -3.5637  -0.2237
 23Z  H28   H  HCR6  0   0.269  -2.0514   0.1755   0.1275
 23Z  H30   H  HCH2  0   0.335  -3.1880   2.1185   0.6415
 23Z  H30A  H  HCH2  0   0.332  -2.2606   2.0556  -0.8668
 23Z  H34   H  HCR5  0   0.296  -3.8580   6.3858  -1.0022
 23Z  H35   H  HCR5  0   0.260  -1.8672   7.7539   0.1821
 23Z  H36   H  HCR5  0   0.262  -0.2178   5.8966   1.2936
 23Z  H37   H  HCR5  0   0.294  -1.2794   3.5050   0.7333
 23Z  HO42  H  HOH1  0   0.440   7.1634   1.0300  -2.7362
 23Z  H43   H  HCH3  0   0.267  -0.5871  -6.7804  -0.7519
 23Z  H43A  H  HCH3  0   0.270   0.3203  -5.4906  -1.5349
 23Z  H43B  H  HCH3  0   0.271   0.9371  -7.1416  -1.5688
 23Z  H44   H  HCH3  0   0.225   7.0019   4.5813  -2.6309
 23Z  H44A  H  HCH3  0   0.234   8.0523   3.6653  -3.7131
 23Z  H44B  H  HCH3  0   0.231   6.3713   3.1894  -3.5022
 23Z  H45   H  HCH3  0   0.236   9.3919   2.5562  -0.4718
 23Z  H45A  H  HCH3  0   0.232   9.7454   3.2669  -2.0434
 23Z  H45B  H  HCH3  0   0.224   8.8626   4.1973  -0.8354

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
 23Z  C1   O2    double    1.224  0.020  1.224
 23Z  C1   N3    single    1.355  0.020  1.355
 23Z  C1   C43   single    1.511  0.020  1.511
 23Z  N3   C4    single    1.453  0.020  1.453
 23Z  N3   C8    single    1.453  0.020  1.453
 23Z  C4   C5    single    1.529  0.020  1.529
 23Z  C5   C6    single    1.486  0.020  1.486
 23Z  C6   C7    aromatic  1.375  0.020  1.375
 23Z  C6   N11   aromatic  1.347  0.020  1.347
 23Z  C7   C8    single    1.497  0.020  1.497
 23Z  C7   C9    aromatic  1.411  0.020  1.411
 23Z  C9   N10   aromatic  1.326  0.020  1.326
 23Z  C9   C23   single    1.463  0.020  1.463
 23Z  N10  N11   aromatic  1.325  0.020  1.325
 23Z  N11  C12   single    1.445  0.020  1.445
 23Z  C12  C13   single    1.519  0.020  1.519
 23Z  C13  O14   single    1.404  0.020  1.404
 23Z  C13  C15   single    1.532  0.020  1.532
 23Z  C15  N16   single    1.449  0.020  1.449
 23Z  N16  C17   single    1.452  0.020  1.452
 23Z  N16  C21   single    1.453  0.020  1.453
 23Z  C17  C18   single    1.520  0.020  1.520
 23Z  C18  C19   single    1.529  0.020  1.529
 23Z  C19  C20   single    1.530  0.020  1.530
 23Z  C19  C22   single    1.548  0.020  1.548
 23Z  C20  C21   single    1.520  0.020  1.520
 23Z  C22  O42   single    1.422  0.020  1.422
 23Z  C22  C44   single    1.530  0.020  1.530
 23Z  C22  C45   single    1.525  0.020  1.525
 23Z  C23  C24   aromatic  1.390  0.020  1.390
 23Z  C23  C28   aromatic  1.396  0.020  1.396
 23Z  C24  C25   aromatic  1.385  0.020  1.385
 23Z  C25  C26   aromatic  1.386  0.020  1.386
 23Z  C26  C27   aromatic  1.407  0.020  1.407
 23Z  C26  C38   single    1.498  0.020  1.498
 23Z  C27  C28   aromatic  1.387  0.020  1.387
 23Z  C27  S29   single    1.767  0.020  1.767
 23Z  S29  C30   single    1.805  0.020  1.805
 23Z  C30  C31   single    1.509  0.020  1.509
 23Z  C31  O32   double    1.205  0.020  1.205
 23Z  C31  N33   single    1.385  0.020  1.385
 23Z  N33  C34   aromatic  1.385  0.020  1.385
 23Z  N33  C37   aromatic  1.386  0.020  1.386
 23Z  C34  C35   aromatic  1.357  0.020  1.357
 23Z  C35  C36   aromatic  1.431  0.020  1.431
 23Z  C36  C37   aromatic  1.356  0.020  1.356
 23Z  C38  F39   single    1.334  0.020  1.334
 23Z  C38  F40   single    1.341  0.020  1.341
 23Z  C38  F41   single    1.343  0.020  1.343
 23Z  C4   H4    single    0.970  0.020  1.090
 23Z  C4   H4A   single    0.970  0.020  1.090
 23Z  C5   H5    single    0.970  0.020  1.090
 23Z  C5   H5A   single    0.970  0.020  1.090
 23Z  C8   H8    single    0.970  0.020  1.090
 23Z  C8   H8A   single    0.970  0.020  1.090
 23Z  C12  H12   single    0.970  0.020  1.090
 23Z  C12  H12A  single    0.970  0.020  1.090
 23Z  C13  H13   single    0.970  0.020  1.090
 23Z  O14  HO14  single    0.850  0.020  0.980
 23Z  C15  H15   single    0.970  0.020  1.090
 23Z  C15  H15A  single    0.970  0.020  1.090
 23Z  C17  H17   single    0.970  0.020  1.090
 23Z  C17  H17A  single    0.970  0.020  1.090
 23Z  C18  H18   single    0.970  0.020  1.090
 23Z  C18  H18A  single    0.970  0.020  1.090
 23Z  C19  H19   single    0.970  0.020  1.090
 23Z  C20  H20   single    0.970  0.020  1.090
 23Z  C20  H20A  single    0.970  0.020  1.090
 23Z  C21  H21   single    0.970  0.020  1.090
 23Z  C21  H21A  single    0.970  0.020  1.090
 23Z  C24  H24   single    0.930  0.020  1.080
 23Z  C25  H25   single    0.930  0.020  1.080
 23Z  C28  H28   single    0.930  0.020  1.080
 23Z  C30  H30   single    0.970  0.020  1.090
 23Z  C30  H30A  single    0.970  0.020  1.090
 23Z  C34  H34   single    0.930  0.020  1.080
 23Z  C35  H35   single    0.930  0.020  1.080
 23Z  C36  H36   single    0.930  0.020  1.080
 23Z  C37  H37   single    0.930  0.020  1.080
 23Z  O42  HO42  single    0.850  0.020  0.980
 23Z  C43  H43   single    0.970  0.020  1.090
 23Z  C43  H43A  single    0.970  0.020  1.090
 23Z  C43  H43B  single    0.970  0.020  1.090
 23Z  C44  H44   single    0.970  0.020  1.090
 23Z  C44  H44A  single    0.970  0.020  1.090
 23Z  C44  H44B  single    0.970  0.020  1.090
 23Z  C45  H45   single    0.970  0.020  1.090
 23Z  C45  H45A  single    0.970  0.020  1.090
 23Z  C45  H45B  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
 23Z  C43   C1   N3    117.48  3.000
 23Z  C43   C1   O2    120.77  3.000
 23Z  N3    C1   O2    121.75  3.000
 23Z  C8    N3   C4    114.44  3.000
 23Z  C8    N3   C1    124.47  3.000
 23Z  C4    N3   C1    120.62  3.000
 23Z  H4A   C4   H4    107.75  3.000
 23Z  H4A   C4   C5    110.96  3.000
 23Z  H4    C4   C5    109.58  3.000
 23Z  H4A   C4   N3    109.56  3.000
 23Z  H4    C4   N3    108.20  3.000
 23Z  C5    C4   N3    110.70  3.000
 23Z  H5A   C5   H5    107.16  3.000
 23Z  H5A   C5   C6    110.72  3.000
 23Z  H5    C5   C6    111.71  3.000
 23Z  H5A   C5   C4    110.55  3.000
 23Z  H5    C5   C4    109.70  3.000
 23Z  C6    C5   C4    107.03  3.000
 23Z  N11   C6   C7    106.70  3.000
 23Z  N11   C6   C5    128.19  3.000
 23Z  C7    C6   C5    125.10  3.000
 23Z  C9    C7   C8    133.36  3.000
 23Z  C9    C7   C6    104.60  3.000
 23Z  C8    C7   C6    122.01  3.000
 23Z  H8A   C8   H8    106.64  3.000
 23Z  H8A   C8   C7    111.28  3.000
 23Z  H8    C8   C7    110.63  3.000
 23Z  H8A   C8   N3    109.34  3.000
 23Z  H8    C8   N3    110.11  3.000
 23Z  C7    C8   N3    108.82  3.000
 23Z  C23   C9   N10   119.85  3.000
 23Z  C23   C9   C7    129.87  3.000
 23Z  N10   C9   C7    110.28  3.000
 23Z  N11   N10  C9    106.14  3.000
 23Z  C12   N11  N10   119.67  3.000
 23Z  C12   N11  C6    127.89  3.000
 23Z  N10   N11  C6    112.28  3.000
 23Z  H12A  C12  H12   107.83  3.000
 23Z  H12A  C12  C13   110.14  3.000
 23Z  H12   C12  C13   110.26  3.000
 23Z  H12A  C12  N11   108.42  3.000
 23Z  H12   C12  N11   108.06  3.000
 23Z  C13   C12  N11   112.00  3.000
 23Z  H13   C13  C15   109.34  3.000
 23Z  H13   C13  O14   110.52  3.000
 23Z  C15   C13  O14   109.66  3.000
 23Z  H13   C13  C12   107.67  3.000
 23Z  C15   C13  C12   110.20  3.000
 23Z  O14   C13  C12   109.43  3.000
 23Z  HO14  O14  C13   104.12  3.000
 23Z  H15A  C15  H15   106.91  3.000
 23Z  H15A  C15  N16   107.86  3.000
 23Z  H15   C15  N16   113.32  3.000
 23Z  H15A  C15  C13   108.97  3.000
 23Z  H15   C15  C13   110.28  3.000
 23Z  N16   C15  C13   109.37  3.000
 23Z  C21   N16  C17   110.53  3.000
 23Z  C21   N16  C15   113.15  3.000
 23Z  C17   N16  C15   113.52  3.000
 23Z  H17A  C17  H17   106.83  3.000
 23Z  H17A  C17  C18   109.65  3.000
 23Z  H17   C17  C18   109.33  3.000
 23Z  H17A  C17  N16   108.73  3.000
 23Z  H17   C17  N16   111.12  3.000
 23Z  C18   C17  N16   111.08  3.000
 23Z  H18A  C18  H18   106.99  3.000
 23Z  H18A  C18  C19   109.71  3.000
 23Z  H18   C18  C19   111.07  3.000
 23Z  H18A  C18  C17   109.18  3.000
 23Z  H18   C18  C17   108.06  3.000
 23Z  C19   C18  C17   111.70  3.000
 23Z  H19   C19  C22   106.49  3.000
 23Z  H19   C19  C20   107.27  3.000
 23Z  C22   C19  C20   113.39  3.000
 23Z  H19   C19  C18   107.75  3.000
 23Z  C22   C19  C18   113.22  3.000
 23Z  C20   C19  C18   108.40  3.000
 23Z  H20A  C20  H20   107.01  3.000
 23Z  H20A  C20  C21   108.02  3.000
 23Z  H20   C20  C21   108.18  3.000
 23Z  H20A  C20  C19   110.45  3.000
 23Z  H20   C20  C19   111.34  3.000
 23Z  C21   C20  C19   111.66  3.000
 23Z  H21A  C21  H21   106.52  3.000
 23Z  H21A  C21  C20   109.72  3.000
 23Z  H21   C21  C20   109.13  3.000
 23Z  H21A  C21  N16   110.68  3.000
 23Z  H21   C21  N16   109.61  3.000
 23Z  C20   C21  N16   111.06  3.000
 23Z  C45   C22  C44   108.65  3.000
 23Z  C45   C22  O42   105.75  3.000
 23Z  C44   C22  O42   109.92  3.000
 23Z  C45   C22  C19   110.76  3.000
 23Z  C44   C22  C19   110.63  3.000
 23Z  O42   C22  C19   111.00  3.000
 23Z  C28   C23  C24   118.73  3.000
 23Z  C28   C23  C9    119.42  3.000
 23Z  C24   C23  C9    121.85  3.000
 23Z  H24   C24  C25   118.69  3.000
 23Z  H24   C24  C23   121.25  3.000
 23Z  C25   C24  C23   120.05  3.000
 23Z  H25   C25  C26   120.35  3.000
 23Z  H25   C25  C24   118.40  3.000
 23Z  C26   C25  C24   121.24  3.000
 23Z  C38   C26  C27   121.00  3.000
 23Z  C38   C26  C25   119.53  3.000
 23Z  C27   C26  C25   119.45  3.000
 23Z  S29   C27  C28   122.40  3.000
 23Z  S29   C27  C26   118.90  3.000
 23Z  C28   C27  C26   118.70  3.000
 23Z  H28   C28  C27   120.71  3.000
 23Z  H28   C28  C23   117.46  3.000
 23Z  C27   C28  C23   121.83  3.000
 23Z  C30   S29  C27   101.79  3.000
 23Z  H30A  C30  H30   108.43  3.000
 23Z  H30A  C30  C31   109.32  3.000
 23Z  H30   C30  C31   110.20  3.000
 23Z  H30A  C30  S29   111.04  3.000
 23Z  H30   C30  S29   110.57  3.000
 23Z  C31   C30  S29   107.29  3.000
 23Z  N33   C31  O32   121.56  3.000
 23Z  N33   C31  C30   115.67  3.000
 23Z  O32   C31  C30   122.77  3.000
 23Z  C37   N33  C34   108.82  3.000
 23Z  C37   N33  C31   127.23  3.000
 23Z  C34   N33  C31   123.95  3.000
 23Z  H34   C34  C35   130.87  3.000
 23Z  H34   C34  N33   121.23  3.000
 23Z  C35   C34  N33   107.90  3.000
 23Z  H35   C35  C36   126.62  3.000
 23Z  H35   C35  C34   125.66  3.000
 23Z  C36   C35  C34   107.72  3.000
 23Z  H36   C36  C37   125.58  3.000
 23Z  H36   C36  C35   126.87  3.000
 23Z  C37   C36  C35   107.55  3.000
 23Z  H37   C37  C36   129.98  3.000
 23Z  H37   C37  N33   122.02  3.000
 23Z  C36   C37  N33   108.00  3.000
 23Z  F41   C38  F40   106.56  3.000
 23Z  F41   C38  F39   106.71  3.000
 23Z  F40   C38  F39   106.76  3.000
 23Z  F41   C38  C26   111.93  3.000
 23Z  F40   C38  C26   111.91  3.000
 23Z  F39   C38  C26   112.57  3.000
 23Z  HO42  O42  C22   108.55  3.000
 23Z  H43B  C43  H43A  108.06  3.000
 23Z  H43B  C43  H43   108.49  3.000
 23Z  H43A  C43  H43   107.66  3.000
 23Z  H43B  C43  C1    108.85  3.000
 23Z  H43A  C43  C1    111.18  3.000
 23Z  H43   C43  C1    112.47  3.000
 23Z  H44B  C44  H44A  107.44  3.000
 23Z  H44B  C44  H44   107.39  3.000
 23Z  H44A  C44  H44   107.89  3.000
 23Z  H44B  C44  C22   112.20  3.000
 23Z  H44A  C44  C22   110.61  3.000
 23Z  H44   C44  C22   111.12  3.000
 23Z  H45B  C45  H45A  107.70  3.000
 23Z  H45B  C45  H45   107.84  3.000
 23Z  H45A  C45  H45   107.65  3.000
 23Z  H45B  C45  C22   110.60  3.000
 23Z  H45A  C45  C22   110.56  3.000
 23Z  H45   C45  C22   112.33  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
 23Z  CONST_01  N10  C9   C7   C6      0.00   0.0  0
 23Z  CONST_02  C23  C9   C7   C6    180.00   0.0  0
 23Z  CONST_03  C9   N10  N11  C6      0.00   0.0  0
 23Z  CONST_04  N10  N11  C6   C7      0.00   0.0  0
 23Z  CONST_05  N11  N10  C9   C7      0.00   0.0  0
 23Z  CONST_08  N11  C6   C7   C9      0.00   0.0  0
 23Z  CONST_09  C25  C24  C23  C9    180.00   0.0  0
 23Z  CONST_10  C27  C28  C23  C9    180.00   0.0  0
 23Z  CONST_13  C23  C9   N10  N11   180.00   0.0  0
 23Z  CONST_14  C26  C25  C24  C23     0.00   0.0  0
 23Z  CONST_15  C26  C27  C28  C23     0.00   0.0  0
 23Z  CONST_16  C27  C28  C23  C24     0.00   0.0  0
 23Z  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 23Z  CONST_18  C28  C23  C24  C25     0.00   0.0  0
 23Z  CONST_19  C28  C27  C26  C25     0.00   0.0  0
 23Z  CONST_20  C36  C35  C34  N33     0.00   0.0  0
 23Z  CONST_21  C35  C36  C37  N33     0.00   0.0  0
 23Z  CONST_22  C36  C37  N33  C34     0.00   0.0  0
 23Z  CONST_23  C37  C36  C35  C34     0.00   0.0  0
 23Z  CONST_24  C37  N33  C34  C35     0.00   0.0  0
 23Z  CONST_25  C23  C9   C7   C8      0.00   0.0  0
 23Z  CONST_26  C12  N11  C6   C5      0.00   0.0  0
 23Z  CONST_27  C12  N11  C6   C7    180.00   0.0  0
 23Z  CONST_28  C12  N11  N10  C9    180.00   0.0  0
 23Z  CONST_29  S29  C27  C28  C23   180.00   0.0  0
 23Z  CONST_30  C38  C26  C25  C24   180.00   0.0  0
 23Z  CONST_31  S29  C27  C26  C25   180.00   0.0  0
 23Z  CONST_32  C38  C26  C27  C28   180.00   0.0  0
 23Z  CONST_33  C35  C34  N33  C31   180.00   0.0  0
 23Z  CONST_34  C36  C37  N33  C31   180.00   0.0  0
 23Z  CONST_35  H24  C24  C23  C9      0.00   0.0  0
 23Z  CONST_36  H28  C28  C23  C9      0.00   0.0  0
 23Z  CONST_37  H25  C25  C24  C23   180.00   0.0  0
 23Z  CONST_38  H35  C35  C34  N33   180.00   0.0  0
 23Z  CONST_39  H36  C36  C37  N33   180.00   0.0  0
 23Z  CONST_40  H37  C37  N33  C34   180.00   0.0  0
 23Z  CONST_41  H34  C34  C35  C36   180.00   0.0  0
 23Z  CONST_42  C4   N3   C1   O2      0.00   0.0  0
 23Z  CONST_43  C8   N3   C1   O2    180.00   0.0  0
 23Z  CONST_44  C43  C1   N3   C4    180.00   0.0  0
 23Z  CONST_45  C43  C1   N3   C8      0.00   0.0  0
 23Z  CONST_46  C34  N33  C31  C30   180.00   0.0  0
 23Z  CONST_47  C37  N33  C31  C30     0.00   0.0  0
 23Z  CONST_48  C34  N33  C31  O32     0.00   0.0  0
 23Z  CONST_49  C37  N33  C31  O32   180.00   0.0  0
 23Z  Var_01    C6   C5   C4   N3     47.15  30.0  1
 23Z  Var_02    C6   C7   C8   N3    -12.44  30.0  1
 23Z  Var_03    C7   C8   N3   C4     47.30  30.0  1
 23Z  Var_04    C7   C6   C5   C4    -15.09  30.0  1
 23Z  Var_05    C8   N3   C4   C5    -68.58  30.0  1
 23Z  Var_06    C19  C18  C17  N16    57.35  30.0  1
 23Z  Var_07    C19  C20  C21  N16   -57.29  30.0  1
 23Z  Var_08    C20  C21  N16  C17    60.15  30.0  1
 23Z  Var_09    C21  N16  C17  C18   -60.16  30.0  1
 23Z  Var_10    C13  C12  N11  C6     94.18  30.0  2
 23Z  Var_11    C17  N16  C15  C13  -155.04  30.0  3
 23Z  Var_12    F39  C38  C26  C25    -7.33  30.0  2
 23Z  Var_13    C31  C30  S29  C27  -172.96  30.0  3
 23Z  Var_14    N33  C31  C30  S29   179.05  30.0  3
 23Z  Var_15    H43  C43  C1   N3    -53.14  30.0  3
 23Z  Var_16    H44  C44  C22  C19    55.32  30.0  3
 23Z  Var_17    H45  C45  C22  C19    62.69  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
 23Z  chir_01  C13  C12  O14  C15  positiv
 23Z  chir_02  C19  C18  C20  C22  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
 23Z  plan-1  C30  0.020
 23Z  plan-1  C31  0.020
 23Z  plan-1  O32  0.020
 23Z  plan-1  N33  0.020
 23Z  plan-1  C34  0.020
 23Z  plan-1  C35  0.020
 23Z  plan-1  C36  0.020
 23Z  plan-1  C37  0.020
 23Z  plan-1  H34  0.020
 23Z  plan-1  H35  0.020
 23Z  plan-1  H36  0.020
 23Z  plan-1  H37  0.020
 23Z  plan-2  C5   0.020
 23Z  plan-2  C6   0.020
 23Z  plan-2  C7   0.020
 23Z  plan-2  C8   0.020
 23Z  plan-2  C9   0.020
 23Z  plan-2  N10  0.020
 23Z  plan-2  N11  0.020
 23Z  plan-2  C12  0.020
 23Z  plan-2  C23  0.020
 23Z  plan-3  C9   0.020
 23Z  plan-3  C23  0.020
 23Z  plan-3  C24  0.020
 23Z  plan-3  C25  0.020
 23Z  plan-3  C26  0.020
 23Z  plan-3  C27  0.020
 23Z  plan-3  C28  0.020
 23Z  plan-3  S29  0.020
 23Z  plan-3  C38  0.020
 23Z  plan-3  H24  0.020
 23Z  plan-3  H25  0.020
 23Z  plan-3  H28  0.020
 23Z  plan-4  C1   0.020
 23Z  plan-4  O2   0.020
 23Z  plan-4  N3   0.020
 23Z  plan-4  C4   0.020
 23Z  plan-4  C8   0.020
 23Z  plan-4  C43  0.020

