# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 15:38:26 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 3,3-bis(4-fluorophenyl)-N-(3-fluoro-2-{2-[(2S)-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
#
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
 CKD  CKD  3,3-bis(4-fluorophenyl)-N-(3-fluoro-2-{2-[(2S)-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)propanamide  ligand  75  43  .  2021-08-07  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CKD
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
 CKD  C2   C  CH1   0  -0.059   3.5948  -0.5535  -1.0526
 CKD  C3   C  CR6   0  -0.185   2.2473  -1.5527   1.7317
 CKD  C5   C  CR16  0  -0.272   0.2589  -0.5708   2.6360
 CKD  C7   C  CR16  0  -0.233   0.1648  -2.7253   1.5637
 CKD  C9   C  CH2   0  -0.323   4.3874  -2.8501  -0.8120
 CKD  C10  C  CH2   0  -0.469   3.4183   0.8505  -0.4757
 CKD  C11  C  CH2   0  -0.534   2.6710   1.7649  -1.4590
 CKD  C12  C  CR6   0  -0.083   2.0492   2.9396  -0.7610
 CKD  C13  C  CR6   0   0.289   0.7778   2.8618  -0.1839
 CKD  C15  C  CR16  0  -0.266   0.8937   5.1529   0.5246
 CKD  C18  C  C     0   0.556  -1.0294   1.4527  -1.0201
 CKD  C20  C  CH1   0  -0.378  -3.0889  -0.0217  -1.1094
 CKD  C21  C  CR6   0   0.157  -3.5239  -1.4654  -1.2540
 CKD  C22  C  CR16  0  -0.302  -3.7382  -2.0026  -2.5195
 CKD  C30  C  CR6   0   0.513  -5.2411   1.8851   2.0700
 CKD  C29  C  CR16  0  -0.396  -3.9067   1.6015   2.2668
 CKD  C28  C  CR16  0  -0.294  -3.1981   0.9898   1.2387
 CKD  C31  C  CR16  0  -0.395  -5.8853   1.5809   0.8844
 CKD  C32  C  CR16  0  -0.274  -5.1576   0.9739  -0.1251
 CKD  C27  C  CR6   0   0.140  -3.8060   0.6674   0.0309
 CKD  C26  C  CR16  0  -0.283  -3.6714  -2.2975  -0.1476
 CKD  C25  C  CR16  0  -0.395  -4.0171  -3.6330  -0.2920
 CKD  C24  C  CR6   0   0.512  -4.2207  -4.1282  -1.5658
 CKD  F1   F  F     0  -0.316  -4.5620  -5.4190  -1.7156
 CKD  C23  C  CR16  0  -0.396  -4.0899  -3.3348  -2.6881
 CKD  C19  C  CH2   0  -0.615  -1.5641   0.0377  -1.0185
 CKD  O2   O  O     0  -0.454  -1.5254   2.3420  -1.6839
 CKD  N2   N  NH1   0  -0.761   0.0691   1.6386  -0.2456
 CKD  C14  C  CR16  0  -0.267   0.2010   3.9553   0.4485
 CKD  C16  C  CR16  0  -0.399   2.1669   5.2578  -0.0159
 CKD  C17  C  CR6   0   0.503   2.7127   4.1513  -0.6345
 CKD  F    F  F     0  -0.310   3.9497   4.2543  -1.1497
 CKD  C1   C  CH2   0  -0.298   4.4131  -0.4783  -2.3529
 CKD  N    N  NH1   0  -0.579   4.6649  -1.7418  -3.0071
 CKD  N1   N  N     0  -0.599   4.2694  -1.5318  -0.1685
 CKD  C    C  CH2   0  -0.312   5.2128  -2.7072  -2.0793
 CKD  S    S  S     0   1.382   4.0080  -1.5232   1.4687
 CKD  O    O  OS    0  -0.639   4.5189  -0.2778   2.0146
 CKD  O1   O  OS    0  -0.647   4.5420  -2.7717   1.9900
 CKD  C8   C  CR16  0  -0.225   1.5289  -2.6710   1.3226
 CKD  C6   C  CR16  0  -0.255  -0.4677  -1.6821   2.2284
 CKD  C4   C  CR16  0  -0.276   1.6241  -0.4994   2.3882
 CKD  H1   H  HCH1  0   0.231   2.5937  -0.9497  -1.2912
 CKD  H2   H  HCR6  0   0.287  -0.2284   0.2366   3.1667
 CKD  H3   H  HCR6  0   0.280  -0.3997  -3.5911   1.2453
 CKD  H4   H  HCH2  0   0.280   4.8771  -3.5492  -0.1407
 CKD  H5   H  HCH2  0   0.231   3.3953  -3.2493  -1.0627
 CKD  H6   H  HCH2  0   0.239   2.8431   0.8209   0.4486
 CKD  H7   H  HCH2  0   0.264   4.3847   1.2864  -0.2158
 CKD  H8   H  HCH2  0   0.277   3.3380   2.1148  -2.2456
 CKD  H9   H  HCH2  0   0.256   1.8839   1.1955  -1.9603
 CKD  H10  H  HCR6  0   0.273   0.4478   6.0068   1.0157
 CKD  H11  H  HCH1  0   0.280  -3.3768   0.4951  -2.0287
 CKD  H12  H  HCR6  0   0.264  -3.6315  -1.3724  -3.3944
 CKD  H14  H  HCR6  0   0.232  -2.1509   0.7744   1.4056
 CKD  H15  H  HCR6  0   0.281  -6.9328   1.8164   0.7501
 CKD  H16  H  HCR6  0   0.264  -5.6546   0.7296  -1.0564
 CKD  H17  H  HCR6  0   0.258  -3.5301  -1.9034   0.8514
 CKD  H18  H  HCR6  0   0.280  -4.1302  -4.2739   0.5726
 CKD  H19  H  HCR6  0   0.280  -4.2621  -3.7434  -3.6751
 CKD  H20  H  HCH2  0   0.316  -1.1466  -0.4643  -1.8966
 CKD  H21  H  HCH2  0   0.256  -1.1991  -0.5269  -0.1567
 CKD  H22  H  HNH1  0   0.393   0.4388   0.8468   0.2597
 CKD  H23  H  HCR6  0   0.264  -0.7825   3.8613   0.8889
 CKD  H24  H  HCR6  0   0.283   2.7282   6.1812   0.0425
 CKD  H25  H  HCH2  0   0.261   3.8940   0.1688  -3.0596
 CKD  H26  H  HCH2  0   0.234   5.3710  -0.0022  -2.1168
 CKD  H27  H  HNH1  0   0.349   3.7991  -2.0992  -3.3942
 CKD  H29  H  HCH2  0   0.233   6.2278  -2.4021  -1.8085
 CKD  H30  H  HCH2  0   0.253   5.2847  -3.6811  -2.5659
 CKD  H31  H  HCR6  0   0.290   2.0148  -3.5050   0.8342
 CKD  H32  H  HCR6  0   0.284  -1.5274  -1.7417   2.4405
 CKD  H33  H  HCR6  0   0.302   2.1872   0.3628   2.7201
 CKD  H13  H  HCR6  0   0.281  -3.4222   1.8535   3.2012
 CKD  F2   F  F     0  -0.316  -5.9353   2.4768   3.0558

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
 CKD  F1   C24  single    1.344  0.020  1.344
 CKD  C24  C23  aromatic  1.381  0.020  1.381
 CKD  C24  C25  aromatic  1.382  0.020  1.382
 CKD  C23  C22  aromatic  1.388  0.020  1.388
 CKD  C25  C26  aromatic  1.387  0.020  1.387
 CKD  C22  C21  aromatic  1.391  0.020  1.391
 CKD  C26  C21  aromatic  1.392  0.020  1.392
 CKD  F2   C30  single    1.343  0.020  1.343
 CKD  C31  C30  aromatic  1.383  0.020  1.383
 CKD  C31  C32  aromatic  1.385  0.020  1.385
 CKD  C21  C20  single    1.515  0.020  1.515
 CKD  C30  C29  aromatic  1.378  0.020  1.378
 CKD  C32  C27  aromatic  1.395  0.020  1.395
 CKD  C29  C28  aromatic  1.390  0.020  1.390
 CKD  C27  C28  aromatic  1.390  0.020  1.390
 CKD  C27  C20  single    1.513  0.020  1.513
 CKD  C5   C6   aromatic  1.389  0.020  1.389
 CKD  C5   C4   aromatic  1.389  0.020  1.389
 CKD  C20  C19  single    1.529  0.020  1.529
 CKD  C6   C7   aromatic  1.389  0.020  1.389
 CKD  C4   C3   aromatic  1.389  0.020  1.389
 CKD  C19  C18  single    1.513  0.020  1.513
 CKD  C7   C8   aromatic  1.386  0.020  1.386
 CKD  O1   S    double    1.454  0.020  1.454
 CKD  C3   C8   aromatic  1.391  0.020  1.391
 CKD  C3   S    single    1.780  0.020  1.780
 CKD  S    N1   single    1.658  0.020  1.658
 CKD  S    O    double    1.453  0.020  1.453
 CKD  C18  N2   single    1.357  0.020  1.357
 CKD  C18  O2   double    1.216  0.020  1.216
 CKD  C1   C2   single    1.538  0.020  1.538
 CKD  C1   N    single    1.445  0.020  1.445
 CKD  C2   N1   single    1.481  0.020  1.481
 CKD  C2   C10  single    1.528  0.020  1.528
 CKD  N2   C13  single    1.415  0.020  1.415
 CKD  N1   C9   single    1.472  0.020  1.472
 CKD  N    C    single    1.447  0.020  1.447
 CKD  C11  C10  single    1.537  0.020  1.537
 CKD  C11  C12  single    1.501  0.020  1.501
 CKD  C    C9   single    1.519  0.020  1.519
 CKD  C13  C12  aromatic  1.398  0.020  1.398
 CKD  C13  C14  aromatic  1.389  0.020  1.389
 CKD  C12  C17  aromatic  1.387  0.020  1.387
 CKD  C14  C15  aromatic  1.386  0.020  1.386
 CKD  C17  F    single    1.344  0.020  1.344
 CKD  C17  C16  aromatic  1.380  0.020  1.380
 CKD  C15  C16  aromatic  1.387  0.020  1.387
 CKD  C2   H1   single    0.970  0.020  1.090
 CKD  C5   H2   single    0.930  0.020  1.080
 CKD  C7   H3   single    0.930  0.020  1.080
 CKD  C9   H4   single    0.970  0.020  1.090
 CKD  C9   H5   single    0.970  0.020  1.090
 CKD  C10  H6   single    0.970  0.020  1.090
 CKD  C10  H7   single    0.970  0.020  1.090
 CKD  C11  H8   single    0.970  0.020  1.090
 CKD  C11  H9   single    0.970  0.020  1.090
 CKD  C15  H10  single    0.930  0.020  1.080
 CKD  C20  H11  single    0.970  0.020  1.090
 CKD  C22  H12  single    0.930  0.020  1.080
 CKD  C29  H13  single    0.930  0.020  1.080
 CKD  C28  H14  single    0.930  0.020  1.080
 CKD  C31  H15  single    0.930  0.020  1.080
 CKD  C32  H16  single    0.930  0.020  1.080
 CKD  C26  H17  single    0.930  0.020  1.080
 CKD  C25  H18  single    0.930  0.020  1.080
 CKD  C23  H19  single    0.930  0.020  1.080
 CKD  C19  H20  single    0.970  0.020  1.090
 CKD  C19  H21  single    0.970  0.020  1.090
 CKD  N2   H22  single    0.860  0.020  1.020
 CKD  C14  H23  single    0.930  0.020  1.080
 CKD  C16  H24  single    0.930  0.020  1.080
 CKD  C1   H25  single    0.970  0.020  1.090
 CKD  C1   H26  single    0.970  0.020  1.090
 CKD  N    H27  single    0.890  0.020  1.040
 CKD  C    H29  single    0.970  0.020  1.090
 CKD  C    H30  single    0.970  0.020  1.090
 CKD  C8   H31  single    0.930  0.020  1.080
 CKD  C6   H32  single    0.930  0.020  1.080
 CKD  C4   H33  single    0.930  0.020  1.080

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
 CKD  H1   C2   N1   107.78  3.000
 CKD  H1   C2   C1   108.52  3.000
 CKD  N1   C2   C1   107.13  3.000
 CKD  H1   C2   C10  107.87  3.000
 CKD  N1   C2   C10  115.73  3.000
 CKD  C1   C2   C10  109.61  3.000
 CKD  C4   C3   C8   121.14  3.000
 CKD  C8   C3   S    118.73  3.000
 CKD  C4   C3   S    120.07  3.000
 CKD  H2   C5   C4   119.45  3.000
 CKD  H2   C5   C6   120.35  3.000
 CKD  C4   C5   C6   120.19  3.000
 CKD  H3   C7   C6   120.29  3.000
 CKD  H3   C7   C8   119.59  3.000
 CKD  C6   C7   C8   120.12  3.000
 CKD  H5   C9   H4   108.33  3.000
 CKD  H5   C9   C    109.54  3.000
 CKD  H4   C9   C    109.34  3.000
 CKD  H5   C9   N1   110.67  3.000
 CKD  H4   C9   N1   110.04  3.000
 CKD  C    C9   N1   108.91  3.000
 CKD  H7   C10  H6   106.05  3.000
 CKD  H7   C10  C11  110.20  3.000
 CKD  H6   C10  C11  107.60  3.000
 CKD  H7   C10  C2   110.76  3.000
 CKD  H6   C10  C2   110.88  3.000
 CKD  C11  C10  C2   111.18  3.000
 CKD  H9   C11  H8   106.09  3.000
 CKD  H9   C11  C12  108.82  3.000
 CKD  H8   C11  C12  109.76  3.000
 CKD  H9   C11  C10  109.49  3.000
 CKD  H8   C11  C10  110.82  3.000
 CKD  C12  C11  C10  111.69  3.000
 CKD  C17  C12  C13  116.48  3.000
 CKD  C17  C12  C11  121.86  3.000
 CKD  C13  C12  C11  121.66  3.000
 CKD  C14  C13  N2   119.51  3.000
 CKD  C14  C13  C12  121.45  3.000
 CKD  N2   C13  C12  119.05  3.000
 CKD  H10  C15  C16  119.72  3.000
 CKD  H10  C15  C14  120.09  3.000
 CKD  C16  C15  C14  120.19  3.000
 CKD  N2   C18  O2   122.81  3.000
 CKD  O2   C18  C19  122.73  3.000
 CKD  N2   C18  C19  114.44  3.000
 CKD  H11  C20  C19  107.12  3.000
 CKD  H11  C20  C27  107.08  3.000
 CKD  C19  C20  C27  114.22  3.000
 CKD  H11  C20  C21  107.14  3.000
 CKD  C19  C20  C21  109.22  3.000
 CKD  C27  C20  C21  111.71  3.000
 CKD  C26  C21  C22  118.41  3.000
 CKD  C26  C21  C20  121.61  3.000
 CKD  C22  C21  C20  119.94  3.000
 CKD  H12  C22  C23  119.02  3.000
 CKD  H12  C22  C21  119.65  3.000
 CKD  C23  C22  C21  121.33  3.000
 CKD  C31  C30  C29  121.87  3.000
 CKD  C29  C30  F2   119.10  3.000
 CKD  C31  C30  F2   119.03  3.000
 CKD  H13  C29  C28  120.85  3.000
 CKD  H13  C29  C30  120.58  3.000
 CKD  C28  C29  C30  118.58  3.000
 CKD  H14  C28  C27  120.74  3.000
 CKD  H14  C28  C29  117.82  3.000
 CKD  C27  C28  C29  121.44  3.000
 CKD  H15  C31  C32  120.91  3.000
 CKD  H15  C31  C30  120.62  3.000
 CKD  C32  C31  C30  118.46  3.000
 CKD  H16  C32  C27  119.41  3.000
 CKD  H16  C32  C31  118.98  3.000
 CKD  C27  C32  C31  121.61  3.000
 CKD  C32  C27  C28  118.03  3.000
 CKD  C28  C27  C20  123.59  3.000
 CKD  C32  C27  C20  118.37  3.000
 CKD  H17  C26  C25  118.61  3.000
 CKD  H17  C26  C21  120.11  3.000
 CKD  C25  C26  C21  121.27  3.000
 CKD  H18  C25  C24  120.59  3.000
 CKD  H18  C25  C26  120.87  3.000
 CKD  C24  C25  C26  118.54  3.000
 CKD  C23  C24  F1   119.05  3.000
 CKD  C23  C24  C25  121.97  3.000
 CKD  F1   C24  C25  118.98  3.000
 CKD  H19  C23  C24  120.63  3.000
 CKD  H19  C23  C22  120.90  3.000
 CKD  C24  C23  C22  118.47  3.000
 CKD  H21  C19  H20  105.56  3.000
 CKD  H21  C19  C20  111.09  3.000
 CKD  H20  C19  C20  108.36  3.000
 CKD  H21  C19  C18  111.46  3.000
 CKD  H20  C19  C18  107.07  3.000
 CKD  C20  C19  C18  112.89  3.000
 CKD  H22  N2   C18  118.35  3.000
 CKD  H22  N2   C13  118.22  3.000
 CKD  C18  N2   C13  123.28  3.000
 CKD  H23  C14  C15  120.48  3.000
 CKD  H23  C14  C13  119.64  3.000
 CKD  C15  C14  C13  119.87  3.000
 CKD  H24  C16  C17  120.21  3.000
 CKD  H24  C16  C15  121.30  3.000
 CKD  C17  C16  C15  118.49  3.000
 CKD  F    C17  C16  118.32  3.000
 CKD  C16  C17  C12  123.51  3.000
 CKD  F    C17  C12  118.18  3.000
 CKD  H26  C1   H25  107.35  3.000
 CKD  H26  C1   N    108.98  3.000
 CKD  H25  C1   N    107.98  3.000
 CKD  H26  C1   C2   107.72  3.000
 CKD  H25  C1   C2   108.90  3.000
 CKD  N    C1   C2   115.64  3.000
 CKD  H27  N    C    109.46  3.000
 CKD  H27  N    C1   109.42  3.000
 CKD  C    N    C1   111.05  3.000
 CKD  S    N1   C9   116.68  3.000
 CKD  C9   N1   C2   111.54  3.000
 CKD  S    N1   C2   120.94  3.000
 CKD  H30  C    H29  107.34  3.000
 CKD  H30  C    N    109.55  3.000
 CKD  H29  C    N    108.91  3.000
 CKD  H30  C    C9   108.90  3.000
 CKD  H29  C    C9   108.89  3.000
 CKD  N    C    C9   113.08  3.000
 CKD  O1   S    O    118.17  3.000
 CKD  O    S    N1   108.67  3.000
 CKD  O1   S    N1   106.96  3.000
 CKD  O    S    C3   107.85  3.000
 CKD  N1   S    C3   107.56  3.000
 CKD  O1   S    C3   107.21  3.000
 CKD  H31  C8   C7   119.36  3.000
 CKD  H31  C8   C3   121.38  3.000
 CKD  C7   C8   C3   119.25  3.000
 CKD  H32  C6   C7   119.88  3.000
 CKD  H32  C6   C5   119.92  3.000
 CKD  C7   C6   C5   120.20  3.000
 CKD  H33  C4   C5   119.84  3.000
 CKD  H33  C4   C3   121.05  3.000
 CKD  C5   C4   C3   119.10  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
 CKD  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 CKD  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 CKD  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 CKD  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 CKD  CONST_05  C4   C5   C6   C7      0.00   0.0  0
 CKD  CONST_06  C4   C3   C8   C7      0.00   0.0  0
 CKD  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 CKD  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 CKD  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 CKD  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 CKD  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 CKD  CONST_12  C24  C25  C26  C21     0.00   0.0  0
 CKD  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 CKD  CONST_14  C25  C26  C21  C22     0.00   0.0  0
 CKD  CONST_15  C27  C32  C31  C30     0.00   0.0  0
 CKD  CONST_16  C27  C28  C29  C30     0.00   0.0  0
 CKD  CONST_17  C32  C31  C30  C29     0.00   0.0  0
 CKD  CONST_18  C32  C27  C28  C29     0.00   0.0  0
 CKD  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 CKD  CONST_20  C31  C32  C27  C28     0.00   0.0  0
 CKD  CONST_21  C23  C24  C25  C26     0.00   0.0  0
 CKD  CONST_22  C23  C22  C21  C26     0.00   0.0  0
 CKD  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 CKD  CONST_24  C17  C16  C15  C14     0.00   0.0  0
 CKD  CONST_25  S    C3   C4   C5    180.00   0.0  0
 CKD  CONST_26  S    C3   C8   C7    180.00   0.0  0
 CKD  CONST_27  C14  C13  C12  C11   180.00   0.0  0
 CKD  CONST_28  C16  C17  C12  C11   180.00   0.0  0
 CKD  CONST_29  F    C17  C12  C13   180.00   0.0  0
 CKD  CONST_30  N2   C13  C14  C15   180.00   0.0  0
 CKD  CONST_31  F    C17  C16  C15   180.00   0.0  0
 CKD  CONST_32  C23  C22  C21  C20   180.00   0.0  0
 CKD  CONST_33  C25  C26  C21  C20   180.00   0.0  0
 CKD  CONST_34  C31  C32  C27  C20   180.00   0.0  0
 CKD  CONST_35  C29  C28  C27  C20   180.00   0.0  0
 CKD  CONST_36  F1   C24  C23  C22   180.00   0.0  0
 CKD  CONST_37  C32  C31  C30  F2    180.00   0.0  0
 CKD  CONST_38  C28  C29  C30  F2    180.00   0.0  0
 CKD  CONST_39  F1   C24  C25  C26   180.00   0.0  0
 CKD  CONST_40  C17  C12  C13  N2    180.00   0.0  0
 CKD  CONST_41  H2   C5   C4   C3    180.00   0.0  0
 CKD  CONST_42  H3   C7   C8   C3    180.00   0.0  0
 CKD  CONST_43  H23  C14  C13  C12   180.00   0.0  0
 CKD  CONST_44  H24  C16  C17  C12   180.00   0.0  0
 CKD  CONST_45  H10  C15  C14  C13   180.00   0.0  0
 CKD  CONST_46  H19  C23  C22  C21   180.00   0.0  0
 CKD  CONST_47  H18  C25  C26  C21   180.00   0.0  0
 CKD  CONST_48  H17  C26  C21  C22   180.00   0.0  0
 CKD  CONST_49  H16  C32  C31  C30   180.00   0.0  0
 CKD  CONST_50  H14  C28  C29  C30   180.00   0.0  0
 CKD  CONST_51  H15  C31  C30  C29   180.00   0.0  0
 CKD  CONST_52  H13  C29  C30  C31   180.00   0.0  0
 CKD  CONST_53  H12  C22  C21  C26   180.00   0.0  0
 CKD  CONST_54  H32  C6   C7   C8    180.00   0.0  0
 CKD  CONST_55  H33  C4   C3   C8    180.00   0.0  0
 CKD  CONST_56  H31  C8   C7   C6    180.00   0.0  0
 CKD  CONST_60  C19  C18  N2   C13   180.00   0.0  0
 CKD  CONST_61  O2   C18  N2   C13     0.00   0.0  0
 CKD  Var_01    C    N    C1   C2    -51.07  30.0  1
 CKD  Var_02    C    C9   N1   C2     60.62  30.0  1
 CKD  Var_03    C1   N    C    C9     51.80  30.0  1
 CKD  Var_04    N1   C9   C    N     -56.94  30.0  1
 CKD  Var_05    C3   S    N1   C2     51.74  30.0  2
 CKD  Var_06    C32  C27  C20  C21   -71.81  30.0  2
 CKD  Var_07    C27  C20  C21  C22   138.58  30.0  2
 CKD  Var_08    C4   C3   S    N1   -118.23  30.0  2
 CKD  Var_09    C12  C11  C10  C2    158.98  30.0  2
 CKD  Var_10    C13  C12  C11  C10   -86.45  30.0  2
 CKD  Var_11    C21  C20  C19  C18   173.88  30.0  1
 CKD  Var_12    N2   C18  C19  C20   144.86  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
 CKD  chir_01  C2  C1  N1  C10  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
 CKD  plan-1  C3   0.020
 CKD  plan-1  C5   0.020
 CKD  plan-1  C7   0.020
 CKD  plan-1  S    0.020
 CKD  plan-1  C8   0.020
 CKD  plan-1  C6   0.020
 CKD  plan-1  C4   0.020
 CKD  plan-1  H2   0.020
 CKD  plan-1  H3   0.020
 CKD  plan-1  H31  0.020
 CKD  plan-1  H32  0.020
 CKD  plan-1  H33  0.020
 CKD  plan-2  C11  0.020
 CKD  plan-2  C12  0.020
 CKD  plan-2  C13  0.020
 CKD  plan-2  C15  0.020
 CKD  plan-2  N2   0.020
 CKD  plan-2  C14  0.020
 CKD  plan-2  C16  0.020
 CKD  plan-2  C17  0.020
 CKD  plan-2  F    0.020
 CKD  plan-2  H10  0.020
 CKD  plan-2  H23  0.020
 CKD  plan-2  H24  0.020
 CKD  plan-3  C20  0.020
 CKD  plan-3  C30  0.020
 CKD  plan-3  C29  0.020
 CKD  plan-3  C28  0.020
 CKD  plan-3  C31  0.020
 CKD  plan-3  C32  0.020
 CKD  plan-3  C27  0.020
 CKD  plan-3  H14  0.020
 CKD  plan-3  H15  0.020
 CKD  plan-3  H16  0.020
 CKD  plan-3  H13  0.020
 CKD  plan-3  F2   0.020
 CKD  plan-4  C20  0.020
 CKD  plan-4  C21  0.020
 CKD  plan-4  C22  0.020
 CKD  plan-4  C26  0.020
 CKD  plan-4  C25  0.020
 CKD  plan-4  C24  0.020
 CKD  plan-4  F1   0.020
 CKD  plan-4  C23  0.020
 CKD  plan-4  H12  0.020
 CKD  plan-4  H17  0.020
 CKD  plan-4  H18  0.020
 CKD  plan-4  H19  0.020
 CKD  plan-5  C13  0.020
 CKD  plan-5  C18  0.020
 CKD  plan-5  C19  0.020
 CKD  plan-5  O2   0.020
 CKD  plan-5  N2   0.020
 CKD  plan-5  H22  0.020

