# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jul 26 16:53:40 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3nc([nH]c3C#N)c4ccc(F)cc4
#
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
 V1S  V1S  (1S)-N-{(1S)-1-[5-cyano-2-(4-fluorophenyl)-1H-imidazol-4-yl]-7,7-dihydroxynonyl}-6-methyl-6-azaspiro[2.5]octane-1-carboxamide  ligand  75  37  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V1S
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
 V1S  N4   N  NS    0  -0.248  74.2630  35.7213  -3.1132
 V1S  C27  C  CSP   0  -0.009  74.2924  35.3903  -2.0083
 V1S  C26  C  CR5   0   0.246  74.3153  34.9787  -0.6650
 V1S  N3   N  NR15  0  -0.681  74.3347  35.8461   0.3972
 V1S  C19  C  CR5   0   0.506  74.3760  35.1037   1.5177
 V1S  C20  C  CR6   0   0.018  74.4329  35.6427   2.8712
 V1S  C25  C  CR16  0  -0.260  74.5269  34.7556   3.9441
 V1S  C24  C  CR16  0  -0.395  74.5925  35.2193   5.2455
 V1S  C23  C  CR6   0   0.529  74.5625  36.5837   5.4652
 V1S  F    F  F     0  -0.308  74.6215  37.0403   6.7231
 V1S  C22  C  CR16  0  -0.396  74.4712  37.4918   4.4279
 V1S  C21  C  CR16  0  -0.284  74.4065  37.0128   3.1299
 V1S  N2   N  N     0  -0.461  74.3764  33.8166   1.2273
 V1S  C18  C  CR5   0   0.233  74.3429  33.7169  -0.1168
 V1S  C8   C  CH1   0  -0.173  74.4191  32.3931  -0.8164
 V1S  C7   C  CH2   0  -0.445  73.4014  31.3968  -0.2699
 V1S  C6   C  CH2   0  -0.423  71.9595  31.7927  -0.5550
 V1S  C5   C  CH2   0  -0.416  70.9675  30.7864   0.0137
 V1S  C4   C  CH2   0  -0.408  69.5177  31.1148  -0.3229
 V1S  C3   C  CH2   0  -0.519  68.5541  30.1001   0.2812
 V1S  C2   C  CT    0   0.502  67.0749  30.3349  -0.0498
 V1S  O1   O  OH1   0  -0.670  66.8758  30.4130  -1.4398
 V1S  O    O  OH1   0  -0.675  66.6484  31.5993   0.3874
 V1S  C1   C  CH2   0  -0.469  66.1782  29.2320   0.5340
 V1S  C    C  CH3   0  -0.690  66.2064  29.1148   2.0521
 V1S  N    N  NH1   0  -0.645  75.7565  31.8494  -0.6703
 V1S  C9   C  C     0   0.596  76.8225  32.3797  -1.3078
 V1S  O2   O  O     0  -0.484  76.7027  33.2461  -2.1634
 V1S  C10  C  CH1   0  -0.422  78.1309  31.8241  -0.8696
 V1S  C12  C  CT    0   0.005  79.1759  32.7248  -0.2285
 V1S  C11  C  CH2   0  -0.469  79.3916  32.1943  -1.5983
 V1S  C17  C  CH2   0  -0.458  78.8813  34.1853   0.0135
 V1S  C16  C  CH2   0  -0.283  78.1605  34.3641   1.3424
 V1S  N1   N  NT    0  -0.412  78.9127  33.7783   2.4367
 V1S  C15  C  CH3   0  -0.514  78.2686  34.0217   3.7058
 V1S  C14  C  CH2   0  -0.270  79.1606  32.3644   2.2298
 V1S  C13  C  CH2   0  -0.438  79.9246  32.1224   0.9366
 V1S  H1   H  HNR5  0   0.438  74.3263  36.8528   0.3268
 V1S  H2   H  HCR6  0   0.270  74.5528  33.6908   3.7585
 V1S  H3   H  HCR6  0   0.287  74.6672  34.5286   6.0746
 V1S  H4   H  HCR6  0   0.289  74.4497  38.5551   4.6255
 V1S  H5   H  HCR6  0   0.259  74.3361  37.7350   2.3272
 V1S  H7   H  HCH1  0   0.260  74.2280  32.5458  -1.8816
 V1S  H8   H  HCH2  0   0.233  73.5492  31.2837   0.8085
 V1S  H9   H  HCH2  0   0.244  73.6073  30.4224  -0.7214
 V1S  H10  H  HCH2  0   0.217  71.8162  31.8793  -1.6373
 V1S  H11  H  HCH2  0   0.224  71.7498  32.7829  -0.1379
 V1S  H12  H  HCH2  0   0.213  71.0889  30.7348   1.1012
 V1S  H13  H  HCH2  0   0.213  71.2086  29.7875  -0.3654
 V1S  H14  H  HCH2  0   0.213  69.2823  32.1193   0.0410
 V1S  H15  H  HCH2  0   0.218  69.3985  31.1434  -1.4090
 V1S  H16  H  HCH2  0   0.229  68.8264  29.0935  -0.0545
 V1S  H17  H  HCH2  0   0.231  68.6822  30.0883   1.3691
 V1S  H18  H  HOH1  0   0.449  67.0419  29.5448  -1.8211
 V1S  H19  H  HOH1  0   0.454  67.0637  31.8021   1.2308
 V1S  H20  H  HCH2  0   0.233  65.1535  29.4289   0.2052
 V1S  H21  H  HCH2  0   0.218  66.4680  28.2720   0.0942
 V1S  H22  H  HCH3  0   0.239  65.4820  28.3723   2.3870
 V1S  H23  H  HCH3  0   0.228  67.1818  28.8032   2.4259
 V1S  H24  H  HCH3  0   0.220  65.9457  30.0577   2.5360
 V1S  H25  H  HNH1  0   0.399  75.9212  31.2333   0.1110
 V1S  H26  H  HCH1  0   0.274  78.0789  30.8218  -0.4552
 V1S  H27  H  HCH2  0   0.256  80.1277  31.4128  -1.7457
 V1S  H28  H  HCH2  0   0.254  79.2920  32.8804  -2.4308
 V1S  H29  H  HCH2  0   0.231  79.8272  34.7358   0.0378
 V1S  H30  H  HCH2  0   0.241  78.2829  34.6190  -0.7871
 V1S  H31  H  HCH2  0   0.227  78.0279  35.4306   1.5452
 V1S  H32  H  HCH2  0   0.201  77.1473  33.9316   1.2699
 V1S  H34  H  HCH3  0   0.229  78.8800  33.6278   4.5198
 V1S  H35  H  HCH3  0   0.227  78.1492  35.0948   3.8657
 V1S  H36  H  HCH3  0   0.191  77.2692  33.5650   3.7842
 V1S  H37  H  HCH2  0   0.184  78.2211  31.7815   2.2069
 V1S  H38  H  HCH2  0   0.234  79.7382  31.9850   3.0768
 V1S  H39  H  HCH2  0   0.233  80.0731  31.0495   0.7931
 V1S  H40  H  HCH2  0   0.231  80.9169  32.5784   1.0074

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
 V1S  N4   C27  triple    1.154  0.020  1.154
 V1S  O2   C9   double    1.224  0.020  1.224
 V1S  O1   C2   single    1.406  0.020  1.406
 V1S  C11  C10  single    1.502  0.020  1.502
 V1S  C11  C12  single    1.485  0.020  1.485
 V1S  C27  C26  single    1.405  0.020  1.405
 V1S  C9   C10  single    1.487  0.020  1.487
 V1S  C9   N    single    1.351  0.020  1.351
 V1S  C10  C12  single    1.521  0.020  1.521
 V1S  O    C2   single    1.404  0.020  1.404
 V1S  C4   C5   single    1.524  0.020  1.524
 V1S  C4   C3   single    1.524  0.020  1.524
 V1S  C2   C3   single    1.534  0.020  1.534
 V1S  C2   C1   single    1.537  0.020  1.537
 V1S  C6   C5   single    1.523  0.020  1.523
 V1S  C6   C7   single    1.522  0.020  1.522
 V1S  C8   N    single    1.451  0.020  1.451
 V1S  C8   C7   single    1.525  0.020  1.525
 V1S  C8   C18  single    1.499  0.020  1.499
 V1S  C12  C17  single    1.509  0.020  1.509
 V1S  C12  C13  single    1.510  0.020  1.510
 V1S  C17  C16  single    1.522  0.020  1.522
 V1S  C26  C18  aromatic  1.376  0.020  1.376
 V1S  C26  N3   aromatic  1.371  0.020  1.371
 V1S  C1   C    single    1.523  0.020  1.523
 V1S  C18  N2   aromatic  1.348  0.020  1.348
 V1S  C13  C14  single    1.521  0.020  1.521
 V1S  N3   C19  aromatic  1.345  0.020  1.345
 V1S  C16  N1   single    1.451  0.020  1.451
 V1S  N2   C19  aromatic  1.319  0.020  1.319
 V1S  C19  C20  single    1.458  0.020  1.458
 V1S  C14  N1   single    1.450  0.020  1.450
 V1S  N1   C15  single    1.444  0.020  1.444
 V1S  C20  C21  aromatic  1.395  0.020  1.395
 V1S  C20  C25  aromatic  1.395  0.020  1.395
 V1S  C21  C22  aromatic  1.385  0.020  1.385
 V1S  C25  C24  aromatic  1.383  0.020  1.383
 V1S  C22  C23  aromatic  1.382  0.020  1.382
 V1S  C24  C23  aromatic  1.382  0.020  1.382
 V1S  C23  F    single    1.339  0.020  1.339
 V1S  N3   H1   single    0.860  0.020  1.020
 V1S  C25  H2   single    0.930  0.020  1.080
 V1S  C24  H3   single    0.930  0.020  1.080
 V1S  C22  H4   single    0.930  0.020  1.080
 V1S  C21  H5   single    0.930  0.020  1.080
 V1S  C8   H7   single    0.970  0.020  1.090
 V1S  C7   H8   single    0.970  0.020  1.090
 V1S  C7   H9   single    0.970  0.020  1.090
 V1S  C6   H10  single    0.970  0.020  1.090
 V1S  C6   H11  single    0.970  0.020  1.090
 V1S  C5   H12  single    0.970  0.020  1.090
 V1S  C5   H13  single    0.970  0.020  1.090
 V1S  C4   H14  single    0.970  0.020  1.090
 V1S  C4   H15  single    0.970  0.020  1.090
 V1S  C3   H16  single    0.970  0.020  1.090
 V1S  C3   H17  single    0.970  0.020  1.090
 V1S  O1   H18  single    0.850  0.020  0.980
 V1S  O    H19  single    0.850  0.020  0.980
 V1S  C1   H20  single    0.970  0.020  1.090
 V1S  C1   H21  single    0.970  0.020  1.090
 V1S  C    H22  single    0.970  0.020  1.090
 V1S  C    H23  single    0.970  0.020  1.090
 V1S  C    H24  single    0.970  0.020  1.090
 V1S  N    H25  single    0.860  0.020  1.020
 V1S  C10  H26  single    0.970  0.020  1.090
 V1S  C11  H27  single    0.970  0.020  1.090
 V1S  C11  H28  single    0.970  0.020  1.090
 V1S  C17  H29  single    0.970  0.020  1.090
 V1S  C17  H30  single    0.970  0.020  1.090
 V1S  C16  H31  single    0.970  0.020  1.090
 V1S  C16  H32  single    0.970  0.020  1.090
 V1S  C15  H34  single    0.970  0.020  1.090
 V1S  C15  H35  single    0.970  0.020  1.090
 V1S  C15  H36  single    0.970  0.020  1.090
 V1S  C14  H37  single    0.970  0.020  1.090
 V1S  C14  H38  single    0.970  0.020  1.090
 V1S  C13  H39  single    0.970  0.020  1.090
 V1S  C13  H40  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
 V1S  C26  C27  N4   180.00  3.000
 V1S  C18  C26  N3   105.73  3.000
 V1S  N3   C26  C27  123.73  3.000
 V1S  C18  C26  C27  130.53  3.000
 V1S  H1   N3   C19  127.52  3.000
 V1S  H1   N3   C26  125.22  3.000
 V1S  C19  N3   C26  107.25  3.000
 V1S  N2   C19  C20  124.40  3.000
 V1S  C20  C19  N3   124.79  3.000
 V1S  N2   C19  N3   110.80  3.000
 V1S  C21  C20  C25  118.90  3.000
 V1S  C25  C20  C19  118.78  3.000
 V1S  C21  C20  C19  122.33  3.000
 V1S  H2   C25  C24  119.38  3.000
 V1S  H2   C25  C20  119.72  3.000
 V1S  C24  C25  C20  120.90  3.000
 V1S  H3   C24  C23  120.65  3.000
 V1S  H3   C24  C25  120.69  3.000
 V1S  C23  C24  C25  118.65  3.000
 V1S  C22  C23  F    118.95  3.000
 V1S  F    C23  C24  119.00  3.000
 V1S  C22  C23  C24  122.06  3.000
 V1S  H4   C22  C21  120.68  3.000
 V1S  H4   C22  C23  120.67  3.000
 V1S  C21  C22  C23  118.65  3.000
 V1S  H5   C21  C22  117.87  3.000
 V1S  H5   C21  C20  121.29  3.000
 V1S  C22  C21  C20  120.85  3.000
 V1S  C18  N2   C19  106.95  3.000
 V1S  C8   C18  N2   121.96  3.000
 V1S  N2   C18  C26  109.26  3.000
 V1S  C8   C18  C26  128.67  3.000
 V1S  H7   C8   N    108.16  3.000
 V1S  H7   C8   C7   108.89  3.000
 V1S  N    C8   C7   109.52  3.000
 V1S  H7   C8   C18  108.82  3.000
 V1S  C7   C8   C18  112.06  3.000
 V1S  N    C8   C18  109.31  3.000
 V1S  H9   C7   H8   106.82  3.000
 V1S  H9   C7   C6   109.43  3.000
 V1S  H8   C7   C6   109.84  3.000
 V1S  H9   C7   C8   107.97  3.000
 V1S  H8   C7   C8   109.30  3.000
 V1S  C6   C7   C8   113.26  3.000
 V1S  H11  C6   H10  106.26  3.000
 V1S  H11  C6   C5   109.30  3.000
 V1S  H10  C6   C5   109.63  3.000
 V1S  H11  C6   C7   110.21  3.000
 V1S  H10  C6   C7   109.25  3.000
 V1S  C5   C6   C7   112.03  3.000
 V1S  H13  C5   H12  106.04  3.000
 V1S  H13  C5   C4   109.24  3.000
 V1S  H12  C5   C4   109.56  3.000
 V1S  H13  C5   C6   109.26  3.000
 V1S  H12  C5   C6   109.24  3.000
 V1S  C4   C5   C6   113.25  3.000
 V1S  H15  C4   H14  106.44  3.000
 V1S  H15  C4   C3   110.02  3.000
 V1S  H14  C4   C3   110.08  3.000
 V1S  H15  C4   C5   109.20  3.000
 V1S  H14  C4   C5   109.21  3.000
 V1S  C3   C4   C5   111.74  3.000
 V1S  H17  C3   H16  105.39  3.000
 V1S  H17  C3   C2   109.19  3.000
 V1S  H16  C3   C2   108.31  3.000
 V1S  H17  C3   C4   109.08  3.000
 V1S  H16  C3   C4   109.46  3.000
 V1S  C2   C3   C4   114.98  3.000
 V1S  C1   C2   O    110.54  3.000
 V1S  C1   C2   O1   109.44  3.000
 V1S  O    C2   O1   102.40  3.000
 V1S  C1   C2   C3   111.77  3.000
 V1S  O    C2   C3   111.32  3.000
 V1S  O1   C2   C3   111.00  3.000
 V1S  H18  O1   C2   108.48  3.000
 V1S  H19  O    C2   109.37  3.000
 V1S  H21  C1   H20  106.55  3.000
 V1S  H21  C1   C    109.15  3.000
 V1S  H20  C1   C    109.31  3.000
 V1S  H21  C1   C2   108.80  3.000
 V1S  H20  C1   C2   107.65  3.000
 V1S  C    C1   C2   115.04  3.000
 V1S  H24  C    H23  107.98  3.000
 V1S  H24  C    H22  107.08  3.000
 V1S  H23  C    H22  107.13  3.000
 V1S  H24  C    C1   111.78  3.000
 V1S  H23  C    C1   112.36  3.000
 V1S  H22  C    C1   110.26  3.000
 V1S  H25  N    C9   118.47  3.000
 V1S  H25  N    C8   117.22  3.000
 V1S  C9   N    C8   122.20  3.000
 V1S  C10  C9   O2   123.82  3.000
 V1S  C10  C9   N    114.11  3.000
 V1S  O2   C9   N    122.06  3.000
 V1S  H26  C10  C11  116.92  3.000
 V1S  H26  C10  C12  114.74  3.000
 V1S  C11  C10  C12   58.81  3.000
 V1S  H26  C10  C9   114.53  3.000
 V1S  C12  C10  C9   120.48  3.000
 V1S  C11  C10  C9   120.21  3.000
 V1S  C13  C12  C17  111.04  3.000
 V1S  C13  C12  C11  119.81  3.000
 V1S  C17  C12  C11  121.47  3.000
 V1S  C13  C12  C10  115.43  3.000
 V1S  C17  C12  C10  120.42  3.000
 V1S  C11  C12  C10   59.96  3.000
 V1S  H28  C11  H27  114.50  3.000
 V1S  H28  C11  C12  117.99  3.000
 V1S  H27  C11  C12  118.81  3.000
 V1S  H28  C11  C10  116.85  3.000
 V1S  H27  C11  C10  117.28  3.000
 V1S  C12  C11  C10   61.23  3.000
 V1S  H30  C17  H29  106.90  3.000
 V1S  H30  C17  C16  109.55  3.000
 V1S  H29  C17  C16  109.31  3.000
 V1S  H30  C17  C12  111.99  3.000
 V1S  H29  C17  C12  108.75  3.000
 V1S  C16  C17  C12  110.24  3.000
 V1S  H32  C16  H31  106.44  3.000
 V1S  H32  C16  N1   111.53  3.000
 V1S  H31  C16  N1   108.46  3.000
 V1S  H32  C16  C17  109.34  3.000
 V1S  H31  C16  C17  109.50  3.000
 V1S  N1   C16  C17  111.43  3.000
 V1S  C14  N1   C15  111.47  3.000
 V1S  C15  N1   C16  111.31  3.000
 V1S  C14  N1   C16  111.99  3.000
 V1S  H36  C15  H35  107.34  3.000
 V1S  H36  C15  H34  107.79  3.000
 V1S  H35  C15  H34  107.87  3.000
 V1S  H36  C15  N1   113.41  3.000
 V1S  H35  C15  N1   110.08  3.000
 V1S  H34  C15  N1   110.17  3.000
 V1S  H38  C14  H37  106.38  3.000
 V1S  H38  C14  C13  109.76  3.000
 V1S  H37  C14  C13  108.98  3.000
 V1S  H38  C14  N1   108.55  3.000
 V1S  H37  C14  N1   111.82  3.000
 V1S  C13  C14  N1   111.24  3.000
 V1S  H40  C13  H39  107.12  3.000
 V1S  H40  C13  C14  109.51  3.000
 V1S  H39  C13  C14  109.64  3.000
 V1S  H40  C13  C12  109.46  3.000
 V1S  H39  C13  C12  110.97  3.000
 V1S  C14  C13  C12  110.08  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
 V1S  CONST_01  C19  N2   C18  C26     0.00   0.0  0
 V1S  CONST_02  N2   C19  N3   C26     0.00   0.0  0
 V1S  CONST_03  C20  C19  N3   C26   180.00   0.0  0
 V1S  CONST_04  N2   C18  C26  N3      0.00   0.0  0
 V1S  CONST_05  C18  N2   C19  N3      0.00   0.0  0
 V1S  CONST_06  C21  C20  C19  N3      0.00   0.0  0
 V1S  CONST_07  C25  C20  C19  N3    180.00   0.0  0
 V1S  CONST_08  C18  C26  N3   C19     0.00   0.0  0
 V1S  CONST_09  C22  C21  C20  C19   180.00   0.0  0
 V1S  CONST_10  C24  C25  C20  C19   180.00   0.0  0
 V1S  CONST_11  C18  N2   C19  C20   180.00   0.0  0
 V1S  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 V1S  CONST_13  C23  C24  C25  C20     0.00   0.0  0
 V1S  CONST_14  N2   C19  C20  C25     0.00   0.0  0
 V1S  CONST_15  C22  C21  C20  C25     0.00   0.0  0
 V1S  CONST_16  C22  C23  C24  C25     0.00   0.0  0
 V1S  CONST_17  C21  C20  C25  C24     0.00   0.0  0
 V1S  CONST_18  C21  C22  C23  C24     0.00   0.0  0
 V1S  CONST_19  N2   C19  C20  C21   180.00   0.0  0
 V1S  CONST_20  N2   C18  C26  C27   180.00   0.0  0
 V1S  CONST_21  C19  N3   C26  C27   180.00   0.0  0
 V1S  CONST_22  C8   C18  C26  N3    180.00   0.0  0
 V1S  CONST_23  C8   C18  N2   C19   180.00   0.0  0
 V1S  CONST_24  F    C23  C24  C25   180.00   0.0  0
 V1S  CONST_25  C21  C22  C23  F     180.00   0.0  0
 V1S  CONST_26  H5   C21  C20  C19     0.00   0.0  0
 V1S  CONST_27  H2   C25  C20  C19     0.00   0.0  0
 V1S  CONST_28  H1   N3   C19  C20     0.00   0.0  0
 V1S  CONST_29  H4   C22  C21  C20   180.00   0.0  0
 V1S  CONST_30  H3   C24  C25  C20   180.00   0.0  0
 V1S  CONST_31  C10  C9   N    C8    180.00   0.0  0
 V1S  CONST_32  H25  N    C9   C10     0.00   0.0  0
 V1S  CONST_33  O2   C9   N    C8      0.00   0.0  0
 V1S  Var_01    C17  C12  C11  C10  -109.38  30.0  3
 V1S  Var_02    C16  C17  C12  C10    85.53  30.0  1
 V1S  Var_03    C14  C13  C12  C10   -87.30  30.0  1
 V1S  Var_04    N1   C16  C17  C12    55.30  30.0  1
 V1S  Var_05    N1   C14  C13  C12   -56.13  30.0  1
 V1S  Var_06    C14  N1   C16  C17   -58.05  30.0  1
 V1S  Var_07    C13  C14  N1   C16    58.46  30.0  1
 V1S  Var_08    C12  C11  C10  C9    109.49  30.0  1
 V1S  Var_09    C11  C10  C9   N     172.72  30.0  3
 V1S  Var_10    H34  C15  N1   C16  -176.51  30.0  3
 V1S  Var_11    C5   C6   C7   C8   -179.46  30.0  1
 V1S  Var_12    C4   C5   C6   C7   -176.78  30.0  3
 V1S  Var_13    C3   C4   C5   C6   -179.07  30.0  1
 V1S  Var_14    C2   C3   C4   C5   -178.12  30.0  3
 V1S  Var_15    O1   C2   C3   C4     54.58  30.0  1
 V1S  Var_16    C    C1   C2   C3     61.48  30.0  3
 V1S  Var_17    H22  C    C1   C2    175.08  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
 V1S  chir_01  C8   N    C7  C18  negativ
 V1S  chir_02  C10  C11  C9  C12  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
 V1S  plan-1  N4   0.020
 V1S  plan-1  C27  0.020
 V1S  plan-1  C26  0.020
 V1S  plan-1  N3   0.020
 V1S  plan-1  C19  0.020
 V1S  plan-1  C20  0.020
 V1S  plan-1  N2   0.020
 V1S  plan-1  C18  0.020
 V1S  plan-1  C8   0.020
 V1S  plan-1  H1   0.020
 V1S  plan-2  C19  0.020
 V1S  plan-2  C20  0.020
 V1S  plan-2  C25  0.020
 V1S  plan-2  C24  0.020
 V1S  plan-2  C23  0.020
 V1S  plan-2  F    0.020
 V1S  plan-2  C22  0.020
 V1S  plan-2  C21  0.020
 V1S  plan-2  H2   0.020
 V1S  plan-2  H3   0.020
 V1S  plan-2  H4   0.020
 V1S  plan-2  H5   0.020
 V1S  plan-3  C8   0.020
 V1S  plan-3  N    0.020
 V1S  plan-3  C9   0.020
 V1S  plan-3  O2   0.020
 V1S  plan-3  C10  0.020
 V1S  plan-3  H25  0.020

