# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 07:59:34 2021
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](NC(=O)c1cc(ccc1F)C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n[nH]cc5c4
#
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
 SKV  SKV  2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide  ligand  70  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SKV
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
 SKV  C2   C  CT    0   1.058  15.8795  -3.4556  28.1328
 SKV  C5   C  CR6   0  -0.193  17.0933  -2.5994  27.9571
 SKV  C6   C  CR16  0  -0.296  17.1618  -1.3304  28.5046
 SKV  C7   C  CR6   0  -0.228  18.3012  -0.5458  28.3443
 SKV  C8   C  CR6   0   0.567  19.3399  -1.0620  27.5864
 SKV  C11  C  CR16  0  -0.246  18.1570  -3.0925  27.2046
 SKV  C12  C  C     0   0.544  18.2927   0.8343  28.9317
 SKV  C15  C  CH1   0  -0.230  19.5910   2.4878  30.1962
 SKV  C17  C  CH1   0  -0.239  20.5230   3.4049  29.3688
 SKV  C18  C  CH3   0  -0.655  19.9416   3.6514  27.9817
 SKV  C19  C  CH3   0  -0.665  21.9507   2.8772  29.2744
 SKV  N22  N  NT    0  -0.454  19.9847   3.2279  32.5207
 SKV  C23  C  CH2   0  -0.340  19.3681   4.5241  32.3065
 SKV  C24  C  CH2   0  -0.431  20.4155   5.6286  32.3862
 SKV  C27  C  CH2   0  -0.326  20.6085   3.1230  33.8293
 SKV  C32  C  CR5   0   0.734  22.2505   7.5164  34.5376
 SKV  C35  C  CR6   0   0.264  23.3573   6.5205  32.6194
 SKV  C36  C  CR16  0  -0.337  24.4623   5.7287  32.7661
 SKV  C37  C  CR56  0  -0.100  25.4155   5.7336  31.7286
 SKV  C38  C  CR15  0  -0.006  26.6260   5.0853  31.5013
 SKV  F1   F  F     0  -0.300  15.0031  -2.9359  28.9953
 SKV  F3   F  F     0  -0.313  15.2306  -3.6362  26.9735
 SKV  F4   F  F     0  -0.312  16.2008  -4.6766  28.5816
 SKV  F9   F  F     0  -0.294  20.4338  -0.3235  27.3747
 SKV  C10  C  CR16  0  -0.391  19.2839  -2.3186  27.0110
 SKV  O13  O  O     0  -0.473  17.2945   1.5298  28.8316
 SKV  N14  N  NH1   0  -0.628  19.4130   1.2017  29.5687
 SKV  C20  C  C     0   0.579  20.1446   2.2533  31.6042
 SKV  O21  O  O     0  -0.493  20.7287   1.2063  31.8518
 SKV  C25  C  CR5   0  -0.046  21.2398   5.5877  33.6806
 SKV  C26  C  CH2   0  -0.426  21.7190   4.1581  33.9640
 SKV  C28  C  CR5   0   0.596  20.4495   6.1561  34.8525
 SKV  N30  N  NR5   0  -0.554  21.1032   7.2675  35.2844
 SKV  N34  N  NR5   0  -0.620  22.3553   6.5274  33.6203
 SKV  N39  N  NR15  0  -0.398  27.0456   5.5280  30.3160
 SKV  N40  N  N     0  -0.312  26.2509   6.4047  29.7198
 SKV  C42  C  CR56  0   0.255  25.2359   6.5475  30.5747
 SKV  C43  C  CR16  0  -0.298  24.0913   7.3690  30.4535
 SKV  C44  C  CR16  0  -0.265  23.1780   7.3416  31.4663
 SKV  H1   H  HCR6  0   0.288  16.3385  -0.9282  29.0789
 SKV  H2   H  HCR6  0   0.293  18.1183  -4.0783  26.7602
 SKV  H3   H  HCH1  0   0.291  18.6066   2.9549  30.2481
 SKV  H4   H  HCH1  0   0.242  20.5576   4.3705  29.8804
 SKV  H5   H  HCH3  0   0.232  18.9165   4.0202  28.0323
 SKV  H6   H  HCH3  0   0.240  20.5406   4.3954  27.4555
 SKV  H7   H  HCH3  0   0.224  19.9479   2.7417  27.3797
 SKV  H8   H  HCH3  0   0.233  22.4316   2.7839  30.2488
 SKV  H9   H  HCH3  0   0.222  21.9868   1.9014  28.7860
 SKV  H10  H  HCH3  0   0.240  22.5578   3.5600  28.6790
 SKV  H11  H  HCH2  0   0.280  18.5944   4.6679  33.0628
 SKV  H12  H  HCH2  0   0.280  18.8675   4.5715  31.3436
 SKV  H13  H  HCH2  0   0.260  21.1145   5.5074  31.5544
 SKV  H14  H  HCH2  0   0.273  19.9396   6.6038  32.2656
 SKV  H15  H  HCH2  0   0.265  19.8432   3.2678  34.5930
 SKV  H16  H  HCH2  0   0.279  21.0176   2.1262  33.9626
 SKV  H17  H  HCH3  0   0.267  19.7688   7.7278  36.7958
 SKV  H18  H  HCH3  0   0.262  21.4468   8.1589  37.1463
 SKV  H19  H  HCH3  0   0.262  20.4963   9.1333  36.0091
 SKV  H20  H  HCR6  0   0.270  24.5992   5.1235  33.6530
 SKV  H21  H  HCR5  0   0.301  27.1864   4.3696  32.0790
 SKV  H22  H  HCR6  0   0.300  20.1125  -2.6816  26.4183
 SKV  H23  H  HNH1  0   0.404  20.1397   0.5199  29.7217
 SKV  H24  H  HCH2  0   0.261  22.5022   3.9172  33.2404
 SKV  H25  H  HCH2  0   0.269  22.1691   4.0982  34.9568
 SKV  H26  H  HNR5  0   0.434  27.8998   5.2492  29.8553
 SKV  H27  H  HCR6  0   0.264  23.9468   7.9986  29.5855
 SKV  H28  H  HCR6  0   0.265  22.2881   7.9559  31.4068
 SKV  O33  O  O     0  -0.473  22.9943   8.4545  34.7079
 SKV  O29  O  O     0  -0.430  19.4255   5.7088  35.3158
 SKV  C31  C  CH3   0  -0.532  20.6856   8.1243  36.3698

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
 SKV  F3   C2   single    1.341  0.020  1.341
 SKV  C2   F4   single    1.340  0.020  1.340
 SKV  C2   C5   single    1.496  0.020  1.496
 SKV  C2   F1   single    1.335  0.020  1.335
 SKV  C11  C5   aromatic  1.393  0.020  1.393
 SKV  C11  C10  aromatic  1.381  0.020  1.381
 SKV  C5   C6   aromatic  1.384  0.020  1.384
 SKV  C10  C8   aromatic  1.383  0.020  1.383
 SKV  C18  C17  single    1.524  0.020  1.524
 SKV  C6   C7   aromatic  1.393  0.020  1.393
 SKV  C8   C7   aromatic  1.386  0.020  1.386
 SKV  C8   F9   single    1.337  0.020  1.337
 SKV  C7   C12  single    1.500  0.020  1.500
 SKV  C12  O13  double    1.221  0.020  1.221
 SKV  C12  N14  single    1.340  0.020  1.340
 SKV  C19  C17  single    1.525  0.020  1.525
 SKV  C17  C15  single    1.547  0.020  1.547
 SKV  N40  N39  aromatic  1.325  0.020  1.325
 SKV  N40  C42  aromatic  1.335  0.020  1.335
 SKV  N14  C15  single    1.442  0.020  1.442
 SKV  C43  C42  aromatic  1.414  0.020  1.414
 SKV  C43  C44  aromatic  1.364  0.020  1.364
 SKV  C15  C20  single    1.531  0.020  1.531
 SKV  N39  C38  aromatic  1.333  0.020  1.333
 SKV  C42  C37  aromatic  1.423  0.020  1.423
 SKV  C44  C35  aromatic  1.427  0.020  1.427
 SKV  C38  C37  aromatic  1.392  0.020  1.392
 SKV  C20  O21  double    1.224  0.020  1.224
 SKV  C20  N22  single    1.347  0.020  1.347
 SKV  C37  C36  aromatic  1.409  0.020  1.409
 SKV  C35  C36  aromatic  1.367  0.020  1.367
 SKV  C35  N34  single    1.416  0.020  1.416
 SKV  C24  C23  single    1.524  0.020  1.524
 SKV  C24  C25  single    1.535  0.020  1.535
 SKV  C23  N22  single    1.451  0.020  1.451
 SKV  N22  C27  single    1.453  0.020  1.453
 SKV  N34  C25  single    1.460  0.020  1.460
 SKV  N34  C32  single    1.353  0.020  1.353
 SKV  C25  C26  single    1.534  0.020  1.534
 SKV  C25  C28  single    1.524  0.020  1.524
 SKV  C27  C26  single    1.524  0.020  1.524
 SKV  C32  O33  double    1.209  0.020  1.209
 SKV  C32  N30  single    1.391  0.020  1.391
 SKV  C28  N30  single    1.360  0.020  1.360
 SKV  C28  O29  double    1.210  0.020  1.210
 SKV  N30  C31  single    1.445  0.020  1.445
 SKV  C6   H1   single    0.930  0.020  1.080
 SKV  C11  H2   single    0.930  0.020  1.080
 SKV  C15  H3   single    0.970  0.020  1.090
 SKV  C17  H4   single    0.970  0.020  1.090
 SKV  C18  H5   single    0.970  0.020  1.090
 SKV  C18  H6   single    0.970  0.020  1.090
 SKV  C18  H7   single    0.970  0.020  1.090
 SKV  C19  H8   single    0.970  0.020  1.090
 SKV  C19  H9   single    0.970  0.020  1.090
 SKV  C19  H10  single    0.970  0.020  1.090
 SKV  C23  H11  single    0.970  0.020  1.090
 SKV  C23  H12  single    0.970  0.020  1.090
 SKV  C24  H13  single    0.970  0.020  1.090
 SKV  C24  H14  single    0.970  0.020  1.090
 SKV  C27  H15  single    0.970  0.020  1.090
 SKV  C27  H16  single    0.970  0.020  1.090
 SKV  C31  H17  single    0.970  0.020  1.090
 SKV  C31  H18  single    0.970  0.020  1.090
 SKV  C31  H19  single    0.970  0.020  1.090
 SKV  C36  H20  single    0.930  0.020  1.080
 SKV  C38  H21  single    0.930  0.020  1.080
 SKV  C10  H22  single    0.930  0.020  1.080
 SKV  N14  H23  single    0.860  0.020  1.020
 SKV  C26  H24  single    0.970  0.020  1.090
 SKV  C26  H25  single    0.970  0.020  1.090
 SKV  N39  H26  single    0.860  0.020  1.020
 SKV  C43  H27  single    0.930  0.020  1.080
 SKV  C44  H28  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
 SKV  F4   C2   F3   106.43  3.000
 SKV  F4   C2   F1   107.20  3.000
 SKV  F3   C2   F1   107.05  3.000
 SKV  F1   C2   C5   112.69  3.000
 SKV  F4   C2   C5   111.50  3.000
 SKV  F3   C2   C5   111.61  3.000
 SKV  C11  C5   C6   120.04  3.000
 SKV  C6   C5   C2   121.24  3.000
 SKV  C11  C5   C2   118.71  3.000
 SKV  H1   C6   C7   118.32  3.000
 SKV  H1   C6   C5   120.90  3.000
 SKV  C7   C6   C5   120.77  3.000
 SKV  C12  C7   C8   124.14  3.000
 SKV  C12  C7   C6   117.95  3.000
 SKV  C8   C7   C6   117.80  3.000
 SKV  C10  C8   F9   117.97  3.000
 SKV  F9   C8   C7   119.62  3.000
 SKV  C10  C8   C7   122.39  3.000
 SKV  H2   C11  C10  118.83  3.000
 SKV  H2   C11  C5   121.13  3.000
 SKV  C10  C11  C5   120.04  3.000
 SKV  N14  C12  O13  124.49  3.000
 SKV  N14  C12  C7   115.70  3.000
 SKV  O13  C12  C7   119.79  3.000
 SKV  H3   C15  C20  110.38  3.000
 SKV  H3   C15  N14  106.92  3.000
 SKV  C20  C15  N14  107.95  3.000
 SKV  H3   C15  C17  108.37  3.000
 SKV  C20  C15  C17  111.40  3.000
 SKV  N14  C15  C17  111.73  3.000
 SKV  H4   C17  C19  107.75  3.000
 SKV  H4   C17  C18  107.17  3.000
 SKV  C19  C17  C18  110.90  3.000
 SKV  H4   C17  C15  106.99  3.000
 SKV  C19  C17  C15  113.07  3.000
 SKV  C18  C17  C15  110.66  3.000
 SKV  H7   C18  H6   107.42  3.000
 SKV  H7   C18  H5   108.24  3.000
 SKV  H6   C18  H5   107.94  3.000
 SKV  H7   C18  C17  111.42  3.000
 SKV  H6   C18  C17  109.88  3.000
 SKV  H5   C18  C17  111.78  3.000
 SKV  H10  C19  H9   107.27  3.000
 SKV  H10  C19  H8   107.21  3.000
 SKV  H9   C19  H8   107.98  3.000
 SKV  H10  C19  C17  109.78  3.000
 SKV  H9   C19  C17  111.58  3.000
 SKV  H8   C19  C17  112.78  3.000
 SKV  C20  N22  C27  120.62  3.000
 SKV  C27  N22  C23  112.31  3.000
 SKV  C20  N22  C23  126.59  3.000
 SKV  H12  C23  H11  106.36  3.000
 SKV  H12  C23  C24  109.35  3.000
 SKV  H11  C23  C24  110.81  3.000
 SKV  H12  C23  N22  111.44  3.000
 SKV  H11  C23  N22  108.46  3.000
 SKV  C24  C23  N22  110.34  3.000
 SKV  H14  C24  H13  107.08  3.000
 SKV  H14  C24  C25  110.55  3.000
 SKV  H13  C24  C25  107.17  3.000
 SKV  H14  C24  C23  110.00  3.000
 SKV  H13  C24  C23  108.61  3.000
 SKV  C25  C24  C23  113.19  3.000
 SKV  H16  C27  H15  107.47  3.000
 SKV  H16  C27  C26  109.76  3.000
 SKV  H15  C27  C26  111.05  3.000
 SKV  H16  C27  N22  109.78  3.000
 SKV  H15  C27  N22  108.65  3.000
 SKV  C26  C27  N22  110.08  3.000
 SKV  N34  C32  O33  127.95  3.000
 SKV  O33  C32  N30  124.78  3.000
 SKV  N34  C32  N30  107.27  3.000
 SKV  C44  C35  N34  118.65  3.000
 SKV  N34  C35  C36  119.92  3.000
 SKV  C44  C35  C36  121.43  3.000
 SKV  H20  C36  C37  121.31  3.000
 SKV  H20  C36  C35  120.93  3.000
 SKV  C37  C36  C35  117.76  3.000
 SKV  C42  C37  C38  104.11  3.000
 SKV  C38  C37  C36  135.00  3.000
 SKV  C42  C37  C36  120.90  3.000
 SKV  H21  C38  N39  122.27  3.000
 SKV  H21  C38  C37  132.41  3.000
 SKV  N39  C38  C37  105.32  3.000
 SKV  H22  C10  C11  120.94  3.000
 SKV  H22  C10  C8   120.13  3.000
 SKV  C11  C10  C8   118.94  3.000
 SKV  H23  N14  C15  116.62  3.000
 SKV  H23  N14  C12  119.29  3.000
 SKV  C15  N14  C12  123.69  3.000
 SKV  O21  C20  N22  122.52  3.000
 SKV  N22  C20  C15  118.16  3.000
 SKV  O21  C20  C15  119.31  3.000
 SKV  N34  C25  C28  100.83  3.000
 SKV  C28  C25  C26  111.56  3.000
 SKV  N34  C25  C26  111.65  3.000
 SKV  C28  C25  C24  111.10  3.000
 SKV  C26  C25  C24  110.39  3.000
 SKV  N34  C25  C24  111.00  3.000
 SKV  H25  C26  H24  107.12  3.000
 SKV  H25  C26  C25  110.36  3.000
 SKV  H24  C26  C25  107.86  3.000
 SKV  H25  C26  C27  110.10  3.000
 SKV  H24  C26  C27  108.30  3.000
 SKV  C25  C26  C27  112.89  3.000
 SKV  N30  C28  C25  107.45  3.000
 SKV  N30  C28  O29  125.98  3.000
 SKV  C25  C28  O29  126.57  3.000
 SKV  C28  N30  C32  111.85  3.000
 SKV  C28  N30  C31  125.77  3.000
 SKV  C32  N30  C31  122.38  3.000
 SKV  C25  N34  C35  124.52  3.000
 SKV  C25  N34  C32  112.55  3.000
 SKV  C35  N34  C32  122.51  3.000
 SKV  H26  N39  N40  119.00  3.000
 SKV  H26  N39  C38  125.46  3.000
 SKV  N40  N39  C38  115.54  3.000
 SKV  C42  N40  N39  103.81  3.000
 SKV  C43  C42  N40  128.52  3.000
 SKV  C43  C42  C37  120.25  3.000
 SKV  N40  C42  C37  111.23  3.000
 SKV  H27  C43  C44  121.20  3.000
 SKV  H27  C43  C42  120.99  3.000
 SKV  C44  C43  C42  117.81  3.000
 SKV  H28  C44  C43  119.86  3.000
 SKV  H28  C44  C35  118.30  3.000
 SKV  C43  C44  C35  121.84  3.000
 SKV  H19  C31  H18  109.20  3.000
 SKV  H19  C31  H17  108.77  3.000
 SKV  H18  C31  H17  108.80  3.000
 SKV  H19  C31  N30  110.57  3.000
 SKV  H18  C31  N30  110.66  3.000
 SKV  H17  C31  N30  108.80  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
 SKV  CONST_01  C8   C10  C11  C5      0.00   0.0  0
 SKV  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 SKV  CONST_03  C10  C11  C5   C6      0.00   0.0  0
 SKV  CONST_04  C10  C8   C7   C6      0.00   0.0  0
 SKV  CONST_05  C11  C5   C6   C7      0.00   0.0  0
 SKV  CONST_06  C11  C10  C8   C7      0.00   0.0  0
 SKV  CONST_07  C42  C43  C44  C35     0.00   0.0  0
 SKV  CONST_08  C42  C37  C36  C35     0.00   0.0  0
 SKV  CONST_09  C38  C37  C36  C35   180.00   0.0  0
 SKV  CONST_10  N40  C42  C37  C36   180.00   0.0  0
 SKV  CONST_11  C43  C42  C37  C36     0.00   0.0  0
 SKV  CONST_12  N39  C38  C37  C36   180.00   0.0  0
 SKV  CONST_13  C43  C44  C35  C36     0.00   0.0  0
 SKV  CONST_14  N39  N40  C42  C37     0.00   0.0  0
 SKV  CONST_15  C44  C43  C42  C37     0.00   0.0  0
 SKV  CONST_16  N40  N39  C38  C37     0.00   0.0  0
 SKV  CONST_17  C44  C35  C36  C37     0.00   0.0  0
 SKV  CONST_18  C42  N40  N39  C38     0.00   0.0  0
 SKV  CONST_19  N40  C42  C37  C38     0.00   0.0  0
 SKV  CONST_20  C43  C42  C37  C38   180.00   0.0  0
 SKV  CONST_21  C43  C42  N40  N39   180.00   0.0  0
 SKV  CONST_22  C42  C37  C38  N39     0.00   0.0  0
 SKV  CONST_23  C44  C43  C42  N40   180.00   0.0  0
 SKV  CONST_24  N34  C35  C36  C37   180.00   0.0  0
 SKV  CONST_25  C43  C44  C35  N34   180.00   0.0  0
 SKV  CONST_26  C28  C25  N34  C32     0.00   0.0  0
 SKV  CONST_27  C25  C28  N30  C32     0.00   0.0  0
 SKV  CONST_28  C28  C25  N34  C35   180.00   0.0  0
 SKV  CONST_29  N30  C32  N34  C35   180.00   0.0  0
 SKV  CONST_30  N30  C32  N34  C25     0.00   0.0  0
 SKV  CONST_31  N34  C32  N30  C28     0.00   0.0  0
 SKV  CONST_32  N34  C25  C28  N30     0.00   0.0  0
 SKV  CONST_33  C10  C11  C5   C2    180.00   0.0  0
 SKV  CONST_34  C7   C6   C5   C2    180.00   0.0  0
 SKV  CONST_35  C12  C7   C6   C5    180.00   0.0  0
 SKV  CONST_36  F9   C8   C7   C6    180.00   0.0  0
 SKV  CONST_37  F9   C8   C10  C11   180.00   0.0  0
 SKV  CONST_38  C10  C8   C7   C12   180.00   0.0  0
 SKV  CONST_39  N34  C32  N30  C31   180.00   0.0  0
 SKV  CONST_40  C25  C28  N30  C31   180.00   0.0  0
 SKV  CONST_41  O33  C32  N34  C35     0.00   0.0  0
 SKV  CONST_42  O33  C32  N34  C25   180.00   0.0  0
 SKV  CONST_43  O33  C32  N30  C28   180.00   0.0  0
 SKV  CONST_44  H22  C10  C11  C5    180.00   0.0  0
 SKV  CONST_45  H2   C11  C5   C6    180.00   0.0  0
 SKV  CONST_46  H1   C6   C7   C8    180.00   0.0  0
 SKV  CONST_47  H27  C43  C44  C35   180.00   0.0  0
 SKV  CONST_48  H21  C38  C37  C36     0.00   0.0  0
 SKV  CONST_49  H28  C44  C35  C36   180.00   0.0  0
 SKV  CONST_50  H26  N39  C38  C37   180.00   0.0  0
 SKV  CONST_51  H20  C36  C37  C38     0.00   0.0  0
 SKV  CONST_52  C23  N22  C20  C15     0.00   0.0  0
 SKV  CONST_53  C27  N22  C20  C15   180.00   0.0  0
 SKV  CONST_54  O21  C20  N22  C23   180.00   0.0  0
 SKV  CONST_55  O21  C20  N22  C27     0.00   0.0  0
 SKV  CONST_56  O33  C32  N30  C31     0.00   0.0  0
 SKV  CONST_57  C15  N14  C12  C7    180.00   0.0  0
 SKV  CONST_58  H23  N14  C12  C7      0.00   0.0  0
 SKV  CONST_59  O13  C12  N14  C15     0.00   0.0  0
 SKV  Var_01    C25  C24  C23  N22   -53.45  30.0  1
 SKV  Var_02    C25  C26  C27  N22    54.61  30.0  1
 SKV  Var_03    N34  C25  C24  C23   171.29  30.0  1
 SKV  Var_04    C26  C27  N22  C23   -61.53  30.0  1
 SKV  Var_05    C27  N22  C23  C24    60.92  30.0  1
 SKV  Var_06    C35  N34  C25  C24   -57.01  30.0  3
 SKV  Var_07    C27  C26  C25  C24   -47.52  30.0  1
 SKV  Var_08    N30  C28  C25  C24  -116.44  30.0  3
 SKV  Var_09    C44  C35  N34  C32   -79.08  30.0  3
 SKV  Var_10    F3   C2   C5   C6    112.06  30.0  3
 SKV  Var_11    O13  C12  C7   C6    -41.81  30.0  2
 SKV  Var_12    H17  C31  N30  C32   179.96  30.0  3
 SKV  Var_13    H5   C18  C17  C15    53.12  30.0  3
 SKV  Var_14    H8   C19  C17  C15   -60.74  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
 SKV  chir_01  C15  C17  N14  C20  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
 SKV  plan-1  C2   0.020
 SKV  plan-1  C5   0.020
 SKV  plan-1  C6   0.020
 SKV  plan-1  C7   0.020
 SKV  plan-1  C8   0.020
 SKV  plan-1  C11  0.020
 SKV  plan-1  C12  0.020
 SKV  plan-1  F9   0.020
 SKV  plan-1  C10  0.020
 SKV  plan-1  H1   0.020
 SKV  plan-1  H2   0.020
 SKV  plan-1  H22  0.020
 SKV  plan-2  C7   0.020
 SKV  plan-2  C12  0.020
 SKV  plan-2  C15  0.020
 SKV  plan-2  O13  0.020
 SKV  plan-2  N14  0.020
 SKV  plan-2  H23  0.020
 SKV  plan-3  C35  0.020
 SKV  plan-3  C36  0.020
 SKV  plan-3  C37  0.020
 SKV  plan-3  C38  0.020
 SKV  plan-3  N34  0.020
 SKV  plan-3  N39  0.020
 SKV  plan-3  N40  0.020
 SKV  plan-3  C42  0.020
 SKV  plan-3  C43  0.020
 SKV  plan-3  C44  0.020
 SKV  plan-3  H20  0.020
 SKV  plan-3  H21  0.020
 SKV  plan-3  H26  0.020
 SKV  plan-3  H27  0.020
 SKV  plan-3  H28  0.020
 SKV  plan-4  C15  0.020
 SKV  plan-4  N22  0.020
 SKV  plan-4  C23  0.020
 SKV  plan-4  C27  0.020
 SKV  plan-4  C20  0.020
 SKV  plan-4  O21  0.020
 SKV  plan-5  C32  0.020
 SKV  plan-5  C35  0.020
 SKV  plan-5  C25  0.020
 SKV  plan-5  C28  0.020
 SKV  plan-5  N30  0.020
 SKV  plan-5  N34  0.020
 SKV  plan-5  O33  0.020
 SKV  plan-5  O29  0.020
 SKV  plan-5  C31  0.020

