# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:56:52 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)cc1
#
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
 SII  SII  N-(4-{[4-(cyclohexylamino)-1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]dec-3-en-8-yl]methyl}phenyl)acetamide  ligand  70  36  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SII
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
 SII  C1    C  CR16  0  -0.304  -5.4786  -0.6938  -0.0500
 SII  C2    C  CR6   0   0.353  -5.2684  -2.0711  -0.0835
 SII  C3    C  CR16  0  -0.334  -4.1028  -2.5846   0.4956
 SII  C8    C  C     0   0.513  -7.3321  -2.7933  -1.2817
 SII  C9    C  CH3   0  -0.781  -7.9772  -4.0443  -1.8226
 SII  C10   C  CR16  0  -0.424   0.7955   3.4744  -1.2989
 SII  C11   C  CR6   0   0.331   1.4324   3.1067  -0.1188
 SII  C12   C  CR16  0  -0.274   1.3515   3.9267   1.0001
 SII  C13   C  CR16  0  -0.249   0.6086   5.0974   0.9484
 SII  C14   C  CR16  0  -0.403  -0.0463   5.4699  -0.2169
 SII  C15   C  CR6   0   0.529   0.0660   4.6461  -1.3205
 SII  C16   C  CH2   0  -0.423   0.5409   0.0677  -0.5326
 SII  C19   C  CH2   0  -0.296  -0.0259   0.9167   2.1639
 SII  C20   C  CH2   0  -0.291  -0.8147   0.5666  -0.0573
 SII  C21   C  CR5   0   0.542   2.9911  -0.1720  -0.0199
 SII  C22   C  CR5   0   0.571   3.4724   1.8606  -0.5465
 SII  C24   C  CH2   0  -0.449   3.8571  -3.6786  -0.5293
 SII  C27   C  CH2   0  -0.441   6.4437  -3.1348   0.7737
 SII  F1    F  F     0  -0.314  -0.5570   4.9935  -2.4572
 SII  N1    N  NH1   0  -0.735  -6.1386  -2.9972  -0.6687
 SII  O1    O  O     0  -0.476  -7.8540  -1.6986  -1.4084
 SII  N2    N  NT    0  -0.412  -1.0134   0.2443   1.3430
 SII  O2    O  O     0  -0.495   4.0926   2.8234  -0.9549
 SII  N3    N  NR5   0  -0.632   2.1818   1.9118  -0.0757
 SII  C4    C  CR16  0  -0.269  -3.1753  -1.7483   1.0854
 SII  N4    N  N     0  -0.535   3.9534   0.5675  -0.4834
 SII  C5    C  CR6   0   0.071  -3.3747  -0.3696   1.1239
 SII  C6    C  CR16  0  -0.302  -4.5320   0.1316   0.5468
 SII  C17   C  CR5   0  -0.006   1.7153   0.5878   0.3107
 SII  C18   C  CH2   0  -0.422   1.3798   0.4541   1.8053
 SII  C23   C  CH2   0  -0.438   5.0861  -4.5362  -0.8138
 SII  C25   C  CH1   0  -0.064   4.2626  -2.2651  -0.1284
 SII  C26   C  CH2   0  -0.428   5.2149  -2.2786   1.0662
 SII  C28   C  CH2   0  -0.432   6.0480  -4.5511   0.3695
 SII  H1    H  HCR6  0   0.278  -6.3588  -0.2556  -0.4892
 SII  H3    H  HCR6  0   0.266  -3.9216  -3.6535   0.4785
 SII  H7    H  HCH2  0   0.250  -2.4023   0.3903   2.8631
 SII  H7A   H  HCH2  0   0.212  -2.6457   1.5862   1.5993
 SII  H9    H  HCH3  0   0.254  -7.4596  -4.9625  -1.5533
 SII  H9A   H  HCH3  0   0.270  -9.0036  -4.1061  -1.4630
 SII  H9B   H  HCH3  0   0.273  -8.0179  -3.9815  -2.9105
 SII  H10   H  HCR6  0   0.284   0.8596   2.8512  -2.1816
 SII  H12   H  HCR6  0   0.271   1.8653   3.6441   1.9093
 SII  H13   H  HCR6  0   0.274   0.5404   5.7305   1.8225
 SII  H14   H  HCR6  0   0.284  -0.6277   6.3811  -0.2668
 SII  H16   H  HCH2  0   0.244   0.5269  -1.0234  -0.4720
 SII  H16A  H  HCH2  0   0.259   0.6955   0.3228  -1.5827
 SII  H19   H  HCH2  0   0.209  -0.1089   2.0114   2.0878
 SII  H19A  H  HCH2  0   0.250  -0.2075   0.6658   3.2114
 SII  H20   H  HCH2  0   0.210  -0.9294   1.6469  -0.2411
 SII  H20A  H  HCH2  0   0.256  -1.5829   0.0690  -0.6521
 SII  H24A  H  HCH2  0   0.222   3.2756  -4.1322   0.2822
 SII  H27   H  HCH2  0   0.216   7.0237  -2.6746  -0.0336
 SII  H27A  H  HCH2  0   0.235   7.0956  -3.1541   1.6495
 SII  HN1   H  HNH1  0   0.414  -5.8220  -3.9536  -0.6254
 SII  H4    H  HCR6  0   0.248  -2.2747  -2.1716   1.5121
 SII  H6    H  HCR6  0   0.249  -4.7095   1.2010   0.5498
 SII  H18   H  HCH2  0   0.260   2.1205   0.9941   2.3980
 SII  H18A  H  HCH2  0   0.243   1.4585  -0.5995   2.0871
 SII  H23   H  HCH2  0   0.236   4.7735  -5.5518  -1.0653
 SII  H23A  H  HCH2  0   0.217   5.6011  -4.1439  -1.6970
 SII  H25   H  HCH1  0   0.247   4.7699  -1.7918  -0.9738
 SII  H26   H  HCH2  0   0.217   4.6859  -2.6791   1.9377
 SII  H26A  H  HCH2  0   0.241   5.5090  -1.2555   1.3121
 SII  H28   H  HCH2  0   0.232   6.9363  -5.1378   0.1239
 SII  H28A  H  HCH2  0   0.212   5.5685  -5.0495   1.2188
 SII  C7    C  CH2   0  -0.321  -2.3643   0.5343   1.7784
 SII  N5    N  NH1   0  -0.646   3.0706  -1.4786   0.1475
 SII  H24   H  HCH2  0   0.246   3.2061  -3.6432  -1.4063
 SII  HN5   H  HNH1  0   0.407   2.2851  -1.9604   0.5583

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
 SII  C1   C2    aromatic  1.394  0.020  1.394
 SII  C1   C6    aromatic  1.390  0.020  1.390
 SII  C2   C3    aromatic  1.399  0.020  1.399
 SII  C2   N1    single    1.399  0.020  1.399
 SII  C3   C4    aromatic  1.381  0.020  1.381
 SII  C7   N2    single    1.449  0.020  1.449
 SII  C7   C5    single    1.505  0.020  1.505
 SII  C8   C9    single    1.508  0.020  1.508
 SII  C8   N1    single    1.357  0.020  1.357
 SII  C8   O1    double    1.219  0.020  1.219
 SII  C10  C11   aromatic  1.390  0.020  1.390
 SII  C10  C15   aromatic  1.380  0.020  1.380
 SII  C11  C12   aromatic  1.390  0.020  1.390
 SII  C11  N3    single    1.411  0.020  1.411
 SII  C12  C13   aromatic  1.387  0.020  1.387
 SII  C13  C14   aromatic  1.388  0.020  1.388
 SII  C14  C15   aromatic  1.382  0.020  1.382
 SII  C15  F1    single    1.342  0.020  1.342
 SII  C16  C20   single    1.521  0.020  1.521
 SII  C16  C17   single    1.536  0.020  1.536
 SII  C19  N2    single    1.449  0.020  1.449
 SII  C19  C18   single    1.523  0.020  1.523
 SII  C20  N2    single    1.451  0.020  1.451
 SII  C21  N4    double    1.299  0.020  1.299
 SII  C21  N5    single    1.320  0.020  1.320
 SII  C21  C17   single    1.521  0.020  1.521
 SII  C22  O2    double    1.216  0.020  1.216
 SII  C22  N3    single    1.375  0.020  1.375
 SII  C22  N4    single    1.381  0.020  1.381
 SII  C24  C23   single    1.525  0.020  1.525
 SII  C24  C25   single    1.524  0.020  1.524
 SII  C27  C26   single    1.526  0.020  1.526
 SII  C27  C28   single    1.525  0.020  1.525
 SII  N3   C17   single    1.456  0.020  1.456
 SII  C4   C5    aromatic  1.394  0.020  1.394
 SII  C5   C6    aromatic  1.387  0.020  1.387
 SII  N5   C25   single    1.455  0.020  1.455
 SII  C17  C18   single    1.538  0.020  1.538
 SII  C23  C28   single    1.525  0.020  1.525
 SII  C25  C26   single    1.528  0.020  1.528
 SII  C1   H1    single    0.930  0.020  1.080
 SII  C3   H3    single    0.930  0.020  1.080
 SII  C7   H7    single    0.970  0.020  1.090
 SII  C7   H7A   single    0.970  0.020  1.090
 SII  C9   H9    single    0.970  0.020  1.090
 SII  C9   H9A   single    0.970  0.020  1.090
 SII  C9   H9B   single    0.970  0.020  1.090
 SII  C10  H10   single    0.930  0.020  1.080
 SII  C12  H12   single    0.930  0.020  1.080
 SII  C13  H13   single    0.930  0.020  1.080
 SII  C14  H14   single    0.930  0.020  1.080
 SII  C16  H16   single    0.970  0.020  1.090
 SII  C16  H16A  single    0.970  0.020  1.090
 SII  C19  H19   single    0.970  0.020  1.090
 SII  C19  H19A  single    0.970  0.020  1.090
 SII  C20  H20   single    0.970  0.020  1.090
 SII  C20  H20A  single    0.970  0.020  1.090
 SII  C24  H24   single    0.970  0.020  1.090
 SII  C24  H24A  single    0.970  0.020  1.090
 SII  C27  H27   single    0.970  0.020  1.090
 SII  C27  H27A  single    0.970  0.020  1.090
 SII  N1   HN1   single    0.860  0.020  1.020
 SII  C4   H4    single    0.930  0.020  1.080
 SII  N5   HN5   single    0.860  0.020  1.020
 SII  C6   H6    single    0.930  0.020  1.080
 SII  C18  H18   single    0.970  0.020  1.090
 SII  C18  H18A  single    0.970  0.020  1.090
 SII  C23  H23   single    0.970  0.020  1.090
 SII  C23  H23A  single    0.970  0.020  1.090
 SII  C25  H25   single    0.970  0.020  1.090
 SII  C26  H26   single    0.970  0.020  1.090
 SII  C26  H26A  single    0.970  0.020  1.090
 SII  C28  H28   single    0.970  0.020  1.090
 SII  C28  H28A  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
 SII  H1    C1   C6   119.34  3.000
 SII  H1    C1   C2   121.04  3.000
 SII  C6    C1   C2   119.62  3.000
 SII  N1    C2   C3   116.64  3.000
 SII  N1    C2   C1   124.78  3.000
 SII  C3    C2   C1   118.58  3.000
 SII  H3    C3   C4   119.43  3.000
 SII  H3    C3   C2   119.64  3.000
 SII  C4    C3   C2   120.93  3.000
 SII  O1    C8   N1   123.93  3.000
 SII  O1    C8   C9   121.63  3.000
 SII  N1    C8   C9   114.43  3.000
 SII  H9B   C9   H9A  107.30  3.000
 SII  H9B   C9   H9   108.26  3.000
 SII  H9A   C9   H9   108.58  3.000
 SII  H9B   C9   C8   109.03  3.000
 SII  H9A   C9   C8   109.38  3.000
 SII  H9    C9   C8   114.07  3.000
 SII  H10   C10  C15  120.48  3.000
 SII  H10   C10  C11  120.85  3.000
 SII  C15   C10  C11  118.67  3.000
 SII  N3    C11  C12  120.40  3.000
 SII  N3    C11  C10  119.54  3.000
 SII  C12   C11  C10  120.05  3.000
 SII  H12   C12  C13  120.39  3.000
 SII  H12   C12  C11  119.66  3.000
 SII  C13   C12  C11  119.94  3.000
 SII  H13   C13  C14  119.46  3.000
 SII  H13   C13  C12  119.85  3.000
 SII  C14   C13  C12  120.69  3.000
 SII  H14   C14  C15  120.59  3.000
 SII  H14   C14  C13  121.22  3.000
 SII  C15   C14  C13  118.19  3.000
 SII  F1    C15  C14  118.98  3.000
 SII  F1    C15  C10  118.57  3.000
 SII  C14   C15  C10  122.45  3.000
 SII  H16A  C16  H16  106.77  3.000
 SII  H16A  C16  C17  109.91  3.000
 SII  H16   C16  C17  108.50  3.000
 SII  H16A  C16  C20  110.50  3.000
 SII  H16   C16  C20  107.38  3.000
 SII  C17   C16  C20  113.50  3.000
 SII  H19A  C19  H19  106.39  3.000
 SII  H19A  C19  C18  108.03  3.000
 SII  H19   C19  C18  110.82  3.000
 SII  H19A  C19  N2   108.86  3.000
 SII  H19   C19  N2   111.77  3.000
 SII  C18   C19  N2   110.77  3.000
 SII  H20A  C20  H20  106.43  3.000
 SII  H20A  C20  N2   109.17  3.000
 SII  H20   C20  N2   111.38  3.000
 SII  H20A  C20  C16  107.91  3.000
 SII  H20   C20  C16  111.24  3.000
 SII  N2    C20  C16  110.55  3.000
 SII  C17   C21  N5   121.16  3.000
 SII  C17   C21  N4   114.49  3.000
 SII  N5    C21  N4   124.35  3.000
 SII  N4    C22  N3   110.25  3.000
 SII  N4    C22  O2   125.39  3.000
 SII  N3    C22  O2   124.36  3.000
 SII  H24A  C24  H24  106.94  3.000
 SII  H24A  C24  C25  109.27  3.000
 SII  H24   C24  C25  109.85  3.000
 SII  H24A  C24  C23  109.44  3.000
 SII  H24   C24  C23  110.39  3.000
 SII  C25   C24  C23  110.86  3.000
 SII  H27A  C27  H27  106.40  3.000
 SII  H27A  C27  C28  110.55  3.000
 SII  H27   C27  C28  109.40  3.000
 SII  H27A  C27  C26  109.69  3.000
 SII  H27   C27  C26  109.39  3.000
 SII  C28   C27  C26  111.28  3.000
 SII  HN1   N1   C8   115.98  3.000
 SII  HN1   N1   C2   114.49  3.000
 SII  C8    N1   C2   129.53  3.000
 SII  C20   N2   C19  110.50  3.000
 SII  C20   N2   C7   111.92  3.000
 SII  C19   N2   C7   111.85  3.000
 SII  C17   N3   C22  110.97  3.000
 SII  C17   N3   C11  127.44  3.000
 SII  C22   N3   C11  121.31  3.000
 SII  H4    C4   C5   119.67  3.000
 SII  H4    C4   C3   119.35  3.000
 SII  C5    C4   C3   120.98  3.000
 SII  C22   N4   C21  106.93  3.000
 SII  C6    C5   C4   117.74  3.000
 SII  C6    C5   C7   121.60  3.000
 SII  C4    C5   C7   120.66  3.000
 SII  H6    C6   C5   119.47  3.000
 SII  H6    C6   C1   118.38  3.000
 SII  C5    C6   C1   122.15  3.000
 SII  C18   C17  N3   114.01  3.000
 SII  C18   C17  C21  110.53  3.000
 SII  N3    C17  C21   97.34  3.000
 SII  C18   C17  C16  109.71  3.000
 SII  N3    C17  C16  114.02  3.000
 SII  C21   C17  C16  110.65  3.000
 SII  H18A  C18  H18  106.73  3.000
 SII  H18A  C18  C17  108.58  3.000
 SII  H18   C18  C17  109.68  3.000
 SII  H18A  C18  C19  107.36  3.000
 SII  H18   C18  C19  110.38  3.000
 SII  C17   C18  C19  113.82  3.000
 SII  H23A  C23  H23  106.39  3.000
 SII  H23A  C23  C28  109.43  3.000
 SII  H23   C23  C28  110.49  3.000
 SII  H23A  C23  C24  109.15  3.000
 SII  H23   C23  C24  109.59  3.000
 SII  C28   C23  C24  111.65  3.000
 SII  H25   C25  C26  108.61  3.000
 SII  H25   C25  N5   107.02  3.000
 SII  C26   C25  N5   111.55  3.000
 SII  H25   C25  C24  108.75  3.000
 SII  C26   C25  C24  111.30  3.000
 SII  N5    C25  C24  109.47  3.000
 SII  H26A  C26  H26  107.06  3.000
 SII  H26A  C26  C25  109.61  3.000
 SII  H26   C26  C25  108.93  3.000
 SII  H26A  C26  C27  110.60  3.000
 SII  H26   C26  C27  109.65  3.000
 SII  C25   C26  C27  110.92  3.000
 SII  H28A  C28  H28  106.61  3.000
 SII  H28A  C28  C23  109.27  3.000
 SII  H28   C28  C23  110.10  3.000
 SII  H28A  C28  C27  109.31  3.000
 SII  H28   C28  C27  110.32  3.000
 SII  C23   C28  C27  111.11  3.000
 SII  H7A   C7   H7   106.10  3.000
 SII  H7A   C7   C5   109.31  3.000
 SII  H7    C7   C5   109.17  3.000
 SII  H7A   C7   N2   112.33  3.000
 SII  H7    C7   N2   107.69  3.000
 SII  C5    C7   N2   112.03  3.000
 SII  HN5   N5   C25  117.19  3.000
 SII  HN5   N5   C21  118.53  3.000
 SII  C25   N5   C21  124.10  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
 SII  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 SII  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 SII  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 SII  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 SII  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 SII  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 SII  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 SII  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 SII  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 SII  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 SII  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 SII  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 SII  CONST_13  N3   C11  C12  C13   180.00   0.0  0
 SII  CONST_14  N3   C11  C10  C15   180.00   0.0  0
 SII  CONST_15  N4   C22  N3   C11   180.00   0.0  0
 SII  CONST_16  C21  C17  N3   C11   180.00   0.0  0
 SII  CONST_17  N3   C22  N4   C21     0.00   0.0  0
 SII  CONST_18  C22  N3   C17  C21     0.00   0.0  0
 SII  CONST_19  C17  C21  N4   C22     0.00   0.0  0
 SII  CONST_20  N4   C21  C17  N3      0.00   0.0  0
 SII  CONST_21  C17  N3   C22  N4      0.00   0.0  0
 SII  CONST_22  C7   C5   C6   C1    180.00   0.0  0
 SII  CONST_23  C7   C5   C4   C3    180.00   0.0  0
 SII  CONST_24  F1   C15  C10  C11   180.00   0.0  0
 SII  CONST_25  F1   C15  C14  C13   180.00   0.0  0
 SII  CONST_26  C6   C1   C2   N1    180.00   0.0  0
 SII  CONST_27  C4   C3   C2   N1    180.00   0.0  0
 SII  CONST_28  O2   C22  N3   C11     0.00   0.0  0
 SII  CONST_29  O2   C22  N4   C21   180.00   0.0  0
 SII  CONST_30  N5   C21  N4   C22   180.00   0.0  0
 SII  CONST_31  C17  N3   C22  O2    180.00   0.0  0
 SII  CONST_32  C25  N5   C21  N4      0.00   0.0  0
 SII  CONST_33  C25  N5   C21  C17   180.00   0.0  0
 SII  CONST_34  H3   C3   C2   C1    180.00   0.0  0
 SII  CONST_35  H6   C6   C1   C2    180.00   0.0  0
 SII  CONST_36  H4   C4   C3   C2    180.00   0.0  0
 SII  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 SII  CONST_38  H12  C12  C11  C10   180.00   0.0  0
 SII  CONST_39  H14  C14  C15  C10   180.00   0.0  0
 SII  CONST_40  H13  C13  C12  C11   180.00   0.0  0
 SII  CONST_41  H10  C10  C11  C12   180.00   0.0  0
 SII  CONST_42  C8   N1   C2   C1      0.00   0.0  0
 SII  CONST_43  C8   N1   C2   C3    180.00   0.0  0
 SII  CONST_44  HN1  N1   C2   C1    180.00   0.0  0
 SII  CONST_45  HN5  N5   C21  N4    180.00   0.0  0
 SII  CONST_46  C9   C8   N1   C2    180.00   0.0  0
 SII  CONST_47  O1   C8   N1   C2      0.00   0.0  0
 SII  Var_01    C22  N3   C11  C10    81.72  30.0  2
 SII  Var_02    C16  C17  N3   C11    58.08  30.0  3
 SII  Var_03    C19  N2   C20  C16    62.79  30.0  1
 SII  Var_04    N4   C21  C17  C16   119.31  30.0  3
 SII  Var_05    C19  C18  C17  C16   -44.92  30.0  1
 SII  Var_06    C18  C19  N2   C20   -62.04  30.0  1
 SII  Var_07    C27  C28  C23  C24   -55.16  30.0  1
 SII  Var_08    C17  C18  C19  N2     53.84  30.0  1
 SII  Var_09    C17  C16  C20  N2    -55.22  30.0  1
 SII  Var_10    C26  C27  C28  C23    55.26  30.0  1
 SII  Var_11    C28  C23  C24  C25    55.32  30.0  1
 SII  Var_12    C28  C27  C26  C25   -55.71  30.0  1
 SII  Var_13    C5   C7   N2   C19  -168.25  30.0  1
 SII  Var_14    C4   C5   C7   N2     48.24  30.0  2
 SII  Var_15    H9   C9   C8   N1      6.60  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
 SII  chir_01  C25  C24  N5  C26  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
 SII  plan-1  C1   0.020
 SII  plan-1  C2   0.020
 SII  plan-1  C3   0.020
 SII  plan-1  N1   0.020
 SII  plan-1  C4   0.020
 SII  plan-1  C5   0.020
 SII  plan-1  C6   0.020
 SII  plan-1  H1   0.020
 SII  plan-1  H3   0.020
 SII  plan-1  H4   0.020
 SII  plan-1  H6   0.020
 SII  plan-1  C7   0.020
 SII  plan-2  C10  0.020
 SII  plan-2  C11  0.020
 SII  plan-2  C12  0.020
 SII  plan-2  C13  0.020
 SII  plan-2  C14  0.020
 SII  plan-2  C15  0.020
 SII  plan-2  F1   0.020
 SII  plan-2  N3   0.020
 SII  plan-2  H10  0.020
 SII  plan-2  H12  0.020
 SII  plan-2  H13  0.020
 SII  plan-2  H14  0.020
 SII  plan-3  C2   0.020
 SII  plan-3  C8   0.020
 SII  plan-3  C9   0.020
 SII  plan-3  N1   0.020
 SII  plan-3  O1   0.020
 SII  plan-3  HN1  0.020
 SII  plan-4  C11  0.020
 SII  plan-4  C21  0.020
 SII  plan-4  C22  0.020
 SII  plan-4  O2   0.020
 SII  plan-4  N3   0.020
 SII  plan-4  N4   0.020
 SII  plan-4  C17  0.020
 SII  plan-4  C25  0.020
 SII  plan-4  N5   0.020
 SII  plan-4  HN5  0.020

