# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:50:18 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
#
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
 6SH  6SH  5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  71  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SH
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
 6SH  C4   C  CH2   0  -0.414  -8.2612   1.7130  -0.2379
 6SH  C5   C  CH2   0  -0.432  -9.1392   2.6020  -1.1127
 6SH  C6   C  CH2   0  -0.406  -6.4575  -0.0277  -0.1398
 6SH  N1   N  NH1   0  -0.647  -3.7200  -1.0689   0.5760
 6SH  C7   C  CH2   0  -0.467  -5.6830  -1.1316  -0.8517
 6SH  C8   C  CH1   0  -0.191  -4.7783  -1.9201   0.0983
 6SH  N2   N  NH1   0  -0.649   2.5433   2.0058   1.8689
 6SH  C9   C  C     0   0.520  -4.2004  -3.1398  -0.6241
 6SH  C11  C  CR6   0  -0.050  -1.7739  -0.5348   1.8944
 6SH  C12  C  CR16  0  -0.256  -0.6178  -1.0560   2.4726
 6SH  N3   N  N     0  -0.287   5.3069   1.5363  -1.3395
 6SH  C13  C  CR16  0  -0.283   0.4377  -0.2249   2.8043
 6SH  C14  C  CR6   0   0.129   0.3588   1.1490   2.5822
 6SH  C15  C  CH2   0  -0.396   1.5279   2.0488   2.8987
 6SH  N4   N  NR5   0  -0.451   6.0935   0.6645  -0.6569
 6SH  O2   O  O     0  -0.484  -3.0125  -2.5493   2.1141
 6SH  O    O  O     0  -0.485  -3.1502  -3.0784  -1.2419
 6SH  N    N  NH2   0  -0.800  -4.9663  -4.2356  -0.5598
 6SH  C3   C  CH1   0  -0.227  -7.3350   0.8184  -1.0630
 6SH  C2   C  CH2   0  -0.423  -6.5078   1.6662  -2.0305
 6SH  C1   C  CH2   0  -0.428  -7.3819   2.5587  -2.9077
 6SH  C    C  CH2   0  -0.429  -8.2972   3.4419  -2.0668
 6SH  C27  C  CR16  0  -0.274  -1.8633   0.8390   1.6878
 6SH  C26  C  CR16  0  -0.287  -0.8067   1.6695   2.0317
 6SH  C16  C  C     0   0.552   3.6053   1.1743   1.9012
 6SH  O1   O  O     0  -0.519   3.8469   0.4534   2.8712
 6SH  C17  C  CR5   0  -0.330   4.4652   1.1770   0.7255
 6SH  C25  C  CR5   0   0.607   5.6208   0.4062   0.5832
 6SH  N5   N  NH2   0  -0.846   6.2338  -0.4203   1.4612
 6SH  C18  C  CR15  0  -0.062   4.3455   1.8455  -0.5148
 6SH  C19  C  CR6   0   0.311   7.2204   0.0968  -1.2896
 6SH  C24  C  CR16  0  -0.275   7.0846  -0.4342  -2.5673
 6SH  C23  C  CR16  0  -0.253   8.1902  -0.9792  -3.2014
 6SH  C22  C  CR16  0  -0.252   9.4232  -1.0085  -2.5617
 6SH  C21  C  CR16  0  -0.249   9.5499  -0.4777  -1.2857
 6SH  C20  C  CR16  0  -0.296   8.4531   0.0855  -0.6477
 6SH  H1   H  HCH2  0   0.204  -7.6517   2.3429   0.4223
 6SH  H2   H  HCH2  0   0.223  -8.8839   1.0941   0.4146
 6SH  H3   H  HCH2  0   0.207  -9.8265   1.9750  -1.6917
 6SH  H4   H  HCH2  0   0.224  -9.7616   3.2461  -0.4866
 6SH  H5   H  HCH2  0   0.227  -7.0893  -0.4923   0.6247
 6SH  H6   H  HCH2  0   0.215  -5.7712   0.6356   0.3976
 6SH  H7   H  HNH1  0   0.402  -3.4465  -0.2970  -0.0112
 6SH  H8   H  HCH2  0   0.253  -6.3908  -1.8231  -1.3155
 6SH  H9   H  HCH2  0   0.244  -5.0721  -0.7296  -1.6658
 6SH  H10  H  HCH1  0   0.272  -5.3737  -2.2558   0.9527
 6SH  H11  H  HNH1  0   0.401   2.3603   2.5369   1.0336
 6SH  H12  H  HCR6  0   0.259  -0.5402  -2.1194   2.6560
 6SH  H13  H  HCR6  0   0.257   1.3338  -0.6467   3.2406
 6SH  H14  H  HCH2  0   0.270   1.9786   1.7695   3.8495
 6SH  H15  H  HCH2  0   0.273   1.1881   3.0804   2.9946
 6SH  H16  H  HNH2  0   0.409  -5.8141  -4.2609  -0.0198
 6SH  H17  H  HNH2  0   0.403  -4.7174  -5.0686  -1.0684
 6SH  H18  H  HCH1  0   0.206  -7.9646   0.1390  -1.6555
 6SH  H19  H  HCH2  0   0.203  -5.8179   2.2920  -1.4497
 6SH  H20  H  HCH2  0   0.229  -5.8864   1.0274  -2.6629
 6SH  H21  H  HCH2  0   0.225  -6.7534   3.1722  -3.5578
 6SH  H22  H  HCH2  0   0.208  -7.9906   1.9314  -3.5684
 6SH  H23  H  HCH2  0   0.225  -8.9409   4.0448  -2.7121
 6SH  H24  H  HCH2  0   0.207  -7.6888   4.1466  -1.4885
 6SH  H25  H  HCR6  0   0.254  -2.7633   1.2856   1.2835
 6SH  H26  H  HCR6  0   0.261  -0.8982   2.7371   1.8722
 6SH  H27  H  HNH2  0   0.399   6.7897  -1.1740   1.0869
 6SH  H28  H  HNH2  0   0.404   5.6609  -0.6802   2.2492
 6SH  H29  H  HCR5  0   0.265   3.5822   2.5435  -0.8283
 6SH  H30  H  HCR6  0   0.272   6.1211  -0.4221  -3.0592
 6SH  H31  H  HCR6  0   0.266   8.0834  -1.3917  -4.1959
 6SH  H32  H  HCR6  0   0.264  10.2824  -1.4404  -3.0574
 6SH  H33  H  HCR6  0   0.267  10.5093  -0.4848  -0.7858
 6SH  H34  H  HCR6  0   0.283   8.5657   0.5235   0.3354
 6SH  C10  C  C     0   0.546  -2.8788  -1.4748   1.5452

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
 6SH  C21  C22  aromatic  1.388  0.020  1.388
 6SH  C21  C20  aromatic  1.388  0.020  1.388
 6SH  C22  C23  aromatic  1.389  0.020  1.389
 6SH  C20  C19  aromatic  1.390  0.020  1.390
 6SH  N3   C18  aromatic  1.304  0.020  1.304
 6SH  N3   N4   aromatic  1.358  0.020  1.358
 6SH  C23  C24  aromatic  1.386  0.020  1.386
 6SH  C19  C24  aromatic  1.390  0.020  1.390
 6SH  C19  N4   single    1.412  0.020  1.412
 6SH  C18  C17  aromatic  1.414  0.020  1.414
 6SH  N4   C25  aromatic  1.352  0.020  1.352
 6SH  C25  C17  aromatic  1.396  0.020  1.396
 6SH  C25  N5   single    1.353  0.020  1.353
 6SH  C17  C16  single    1.457  0.020  1.457
 6SH  N2   C16  single    1.349  0.020  1.349
 6SH  N2   C15  single    1.447  0.020  1.447
 6SH  C16  O1   double    1.232  0.020  1.232
 6SH  C15  C14  single    1.509  0.020  1.509
 6SH  C26  C14  aromatic  1.390  0.020  1.390
 6SH  C26  C27  aromatic  1.387  0.020  1.387
 6SH  C14  C13  aromatic  1.394  0.020  1.394
 6SH  C27  C11  aromatic  1.392  0.020  1.392
 6SH  C13  C12  aromatic  1.384  0.020  1.384
 6SH  C5   C4   single    1.525  0.020  1.525
 6SH  C5   C    single    1.525  0.020  1.525
 6SH  C4   C3   single    1.529  0.020  1.529
 6SH  C11  C12  aromatic  1.394  0.020  1.394
 6SH  C11  C10  single    1.492  0.020  1.492
 6SH  O2   C10  double    1.223  0.020  1.223
 6SH  C    C1   single    1.525  0.020  1.525
 6SH  C10  N1   single    1.346  0.020  1.346
 6SH  C3   C6   single    1.529  0.020  1.529
 6SH  C3   C2   single    1.529  0.020  1.529
 6SH  C6   C7   single    1.525  0.020  1.525
 6SH  C1   C2   single    1.526  0.020  1.526
 6SH  N1   C8   single    1.440  0.020  1.440
 6SH  C7   C8   single    1.531  0.020  1.531
 6SH  C8   C9   single    1.531  0.020  1.531
 6SH  C9   N    single    1.339  0.020  1.339
 6SH  C9   O    double    1.220  0.020  1.220
 6SH  C4   H1   single    0.970  0.020  1.090
 6SH  C4   H2   single    0.970  0.020  1.090
 6SH  C5   H3   single    0.970  0.020  1.090
 6SH  C5   H4   single    0.970  0.020  1.090
 6SH  C6   H5   single    0.970  0.020  1.090
 6SH  C6   H6   single    0.970  0.020  1.090
 6SH  N1   H7   single    0.860  0.020  1.020
 6SH  C7   H8   single    0.970  0.020  1.090
 6SH  C7   H9   single    0.970  0.020  1.090
 6SH  C8   H10  single    0.970  0.020  1.090
 6SH  N2   H11  single    0.860  0.020  1.020
 6SH  C12  H12  single    0.930  0.020  1.080
 6SH  C13  H13  single    0.930  0.020  1.080
 6SH  C15  H14  single    0.970  0.020  1.090
 6SH  C15  H15  single    0.970  0.020  1.090
 6SH  N    H16  single    0.860  0.020  1.020
 6SH  N    H17  single    0.860  0.020  1.020
 6SH  C3   H18  single    0.970  0.020  1.090
 6SH  C2   H19  single    0.970  0.020  1.090
 6SH  C2   H20  single    0.970  0.020  1.090
 6SH  C1   H21  single    0.970  0.020  1.090
 6SH  C1   H22  single    0.970  0.020  1.090
 6SH  C    H23  single    0.970  0.020  1.090
 6SH  C    H24  single    0.970  0.020  1.090
 6SH  C27  H25  single    0.930  0.020  1.080
 6SH  C26  H26  single    0.930  0.020  1.080
 6SH  N5   H27  single    0.890  0.020  1.040
 6SH  N5   H28  single    0.890  0.020  1.040
 6SH  C18  H29  single    0.930  0.020  1.080
 6SH  C24  H30  single    0.930  0.020  1.080
 6SH  C23  H31  single    0.930  0.020  1.080
 6SH  C22  H32  single    0.930  0.020  1.080
 6SH  C21  H33  single    0.930  0.020  1.080
 6SH  C20  H34  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
 6SH  H2   C4   H1   106.39  3.000
 6SH  H2   C4   C3   109.61  3.000
 6SH  H1   C4   C3   108.90  3.000
 6SH  H2   C4   C5   110.13  3.000
 6SH  H1   C4   C5   109.28  3.000
 6SH  C3   C4   C5   112.34  3.000
 6SH  H4   C5   H3   106.42  3.000
 6SH  H4   C5   C    110.39  3.000
 6SH  H3   C5   C    109.33  3.000
 6SH  H4   C5   C4   110.05  3.000
 6SH  H3   C5   C4   109.30  3.000
 6SH  C    C5   C4   111.23  3.000
 6SH  H6   C6   H5   106.01  3.000
 6SH  H6   C6   C3   108.71  3.000
 6SH  H5   C6   C3   108.98  3.000
 6SH  H6   C6   C7   110.44  3.000
 6SH  H5   C6   C7   108.16  3.000
 6SH  C3   C6   C7   114.22  3.000
 6SH  H7   N1   C10  118.75  3.000
 6SH  H7   N1   C8   117.33  3.000
 6SH  C10  N1   C8   121.33  3.000
 6SH  H9   C7   H8   106.16  3.000
 6SH  H9   C7   C8   108.73  3.000
 6SH  H8   C7   C8   108.68  3.000
 6SH  H9   C7   C6   111.40  3.000
 6SH  H8   C7   C6   109.10  3.000
 6SH  C8   C7   C6   112.55  3.000
 6SH  H10  C8   C9   109.24  3.000
 6SH  H10  C8   C7   108.73  3.000
 6SH  C9   C8   C7   109.92  3.000
 6SH  H10  C8   N1   108.80  3.000
 6SH  C9   C8   N1   110.50  3.000
 6SH  C7   C8   N1   109.62  3.000
 6SH  H11  N2   C16  119.22  3.000
 6SH  H11  N2   C15  116.57  3.000
 6SH  C16  N2   C15  123.62  3.000
 6SH  N    C9   O    123.92  3.000
 6SH  O    C9   C8   121.59  3.000
 6SH  N    C9   C8   114.43  3.000
 6SH  C27  C11  C12  118.94  3.000
 6SH  C12  C11  C10  118.41  3.000
 6SH  C27  C11  C10  122.64  3.000
 6SH  H12  C12  C13  119.67  3.000
 6SH  H12  C12  C11  119.82  3.000
 6SH  C13  C12  C11  120.50  3.000
 6SH  C18  N3   N4   105.15  3.000
 6SH  H13  C13  C14  119.68  3.000
 6SH  H13  C13  C12  119.61  3.000
 6SH  C14  C13  C12  120.70  3.000
 6SH  C26  C14  C15  120.62  3.000
 6SH  C26  C14  C13  118.66  3.000
 6SH  C15  C14  C13  120.70  3.000
 6SH  H15  C15  H14  107.15  3.000
 6SH  H15  C15  C14  109.96  3.000
 6SH  H14  C15  C14  110.54  3.000
 6SH  H15  C15  N2   108.02  3.000
 6SH  H14  C15  N2   108.87  3.000
 6SH  C14  C15  N2   112.13  3.000
 6SH  C19  N4   C25  127.83  3.000
 6SH  C25  N4   N3   112.40  3.000
 6SH  C19  N4   N3   119.69  3.000
 6SH  H17  N    H16  117.30  3.000
 6SH  H17  N    C9   120.76  3.000
 6SH  H16  N    C9   121.93  3.000
 6SH  H18  C3   C2   108.14  3.000
 6SH  H18  C3   C6   108.18  3.000
 6SH  C2   C3   C6   112.22  3.000
 6SH  H18  C3   C4   107.78  3.000
 6SH  C2   C3   C4   110.16  3.000
 6SH  C6   C3   C4   110.21  3.000
 6SH  H20  C2   H19  106.39  3.000
 6SH  H20  C2   C1   109.57  3.000
 6SH  H19  C2   C1   109.31  3.000
 6SH  H20  C2   C3   110.46  3.000
 6SH  H19  C2   C3   108.74  3.000
 6SH  C1   C2   C3   112.20  3.000
 6SH  H22  C1   H21  106.39  3.000
 6SH  H22  C1   C    109.31  3.000
 6SH  H21  C1   C    110.37  3.000
 6SH  H22  C1   C2   109.26  3.000
 6SH  H21  C1   C2   109.92  3.000
 6SH  C    C1   C2   111.44  3.000
 6SH  H24  C    H23  106.49  3.000
 6SH  H24  C    C1   109.28  3.000
 6SH  H23  C    C1   110.33  3.000
 6SH  H24  C    C5   109.31  3.000
 6SH  H23  C    C5   110.38  3.000
 6SH  C1   C    C5   110.94  3.000
 6SH  H25  C27  C26  118.59  3.000
 6SH  H25  C27  C11  121.05  3.000
 6SH  C26  C27  C11  120.34  3.000
 6SH  H26  C26  C27  119.29  3.000
 6SH  H26  C26  C14  119.88  3.000
 6SH  C27  C26  C14  120.83  3.000
 6SH  C17  C16  O1   121.38  3.000
 6SH  O1   C16  N2   122.25  3.000
 6SH  C17  C16  N2   116.37  3.000
 6SH  C18  C17  C25  103.98  3.000
 6SH  C25  C17  C16  124.73  3.000
 6SH  C18  C17  C16  131.22  3.000
 6SH  N5   C25  C17  130.26  3.000
 6SH  N5   C25  N4   123.62  3.000
 6SH  C17  C25  N4   106.10  3.000
 6SH  H28  N5   H27  114.24  3.000
 6SH  H28  N5   C25  114.04  3.000
 6SH  H27  N5   C25  117.74  3.000
 6SH  H29  C18  C17  128.28  3.000
 6SH  H29  C18  N3   119.37  3.000
 6SH  C17  C18  N3   112.35  3.000
 6SH  C20  C19  C24  120.53  3.000
 6SH  C24  C19  N4   119.18  3.000
 6SH  C20  C19  N4   120.29  3.000
 6SH  H30  C24  C23  120.45  3.000
 6SH  H30  C24  C19  120.04  3.000
 6SH  C23  C24  C19  119.52  3.000
 6SH  H31  C23  C22  120.19  3.000
 6SH  H31  C23  C24  119.45  3.000
 6SH  C22  C23  C24  120.36  3.000
 6SH  H32  C22  C21  120.10  3.000
 6SH  H32  C22  C23  120.14  3.000
 6SH  C21  C22  C23  119.76  3.000
 6SH  H33  C21  C20  119.41  3.000
 6SH  H33  C21  C22  120.21  3.000
 6SH  C20  C21  C22  120.37  3.000
 6SH  H34  C20  C21  119.97  3.000
 6SH  H34  C20  C19  120.57  3.000
 6SH  C21  C20  C19  119.46  3.000
 6SH  O2   C10  C11  121.71  3.000
 6SH  O2   C10  N1   122.10  3.000
 6SH  C11  C10  N1   116.19  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
 6SH  CONST_01  C14  C26  C27  C11    0.00   0.0  0
 6SH  CONST_02  C14  C13  C12  C11    0.00   0.0  0
 6SH  CONST_03  C26  C14  C13  C12    0.00   0.0  0
 6SH  CONST_04  C26  C27  C11  C12    0.00   0.0  0
 6SH  CONST_05  C25  C17  C18  N3     0.00   0.0  0
 6SH  CONST_08  C17  C25  N4   N3     0.00   0.0  0
 6SH  CONST_09  C27  C26  C14  C13    0.00   0.0  0
 6SH  CONST_10  C27  C11  C12  C13    0.00   0.0  0
 6SH  CONST_11  C17  C18  N3   N4     0.00   0.0  0
 6SH  CONST_12  C21  C20  C19  N4   180.00   0.0  0
 6SH  CONST_13  C23  C24  C19  N4   180.00   0.0  0
 6SH  CONST_14  C18  C17  C25  N4     0.00   0.0  0
 6SH  CONST_15  C19  N4   C25  C17  180.00   0.0  0
 6SH  CONST_16  C18  N3   N4   C25    0.00   0.0  0
 6SH  CONST_19  C19  N4   N3   C18  180.00   0.0  0
 6SH  CONST_20  C22  C21  C20  C19    0.00   0.0  0
 6SH  CONST_21  C22  C23  C24  C19    0.00   0.0  0
 6SH  CONST_22  C21  C22  C23  C24    0.00   0.0  0
 6SH  CONST_23  C21  C20  C19  C24    0.00   0.0  0
 6SH  CONST_24  C20  C21  C22  C23    0.00   0.0  0
 6SH  CONST_25  C20  C19  C24  C23    0.00   0.0  0
 6SH  CONST_26  C26  C27  C11  C10  180.00   0.0  0
 6SH  CONST_27  C13  C12  C11  C10  180.00   0.0  0
 6SH  CONST_28  C15  C14  C13  C12  180.00   0.0  0
 6SH  CONST_29  C16  C17  C18  N3   180.00   0.0  0
 6SH  CONST_30  N5   C25  N4   N3   180.00   0.0  0
 6SH  CONST_31  C27  C26  C14  C15  180.00   0.0  0
 6SH  CONST_32  C16  C17  C25  N4   180.00   0.0  0
 6SH  CONST_33  C19  N4   C25  N5     0.00   0.0  0
 6SH  CONST_34  C18  C17  C25  N5   180.00   0.0  0
 6SH  CONST_35  H26  C26  C27  C11  180.00   0.0  0
 6SH  CONST_36  H13  C13  C12  C11  180.00   0.0  0
 6SH  CONST_37  H25  C27  C11  C12  180.00   0.0  0
 6SH  CONST_38  H12  C12  C13  C14  180.00   0.0  0
 6SH  CONST_39  H29  C18  N3   N4   180.00   0.0  0
 6SH  CONST_40  H34  C20  C19  N4     0.00   0.0  0
 6SH  CONST_41  H30  C24  C19  N4     0.00   0.0  0
 6SH  CONST_42  H33  C21  C20  C19  180.00   0.0  0
 6SH  CONST_43  H31  C23  C24  C19  180.00   0.0  0
 6SH  CONST_44  H32  C22  C23  C24  180.00   0.0  0
 6SH  CONST_46  H28  N5   C25  N4   180.00   0.0  0
 6SH  CONST_47  C11  C10  N1   C8   180.00   0.0  0
 6SH  CONST_48  C17  C16  N2   C15  180.00   0.0  0
 6SH  CONST_50  H11  N2   C16  C17    0.00   0.0  0
 6SH  CONST_51  O2   C10  N1   C8     0.00   0.0  0
 6SH  CONST_52  O1   C16  N2   C15    0.00   0.0  0
 6SH  CONST_53  H16  N    C9   C8     0.00   0.0  0
 6SH  CONST_54  H17  N    C9   C8   180.00   0.0  0
 6SH  Var_01    C1   C    C5   C4    55.24  30.0  1
 6SH  Var_02    C2   C1   C    C5   -55.20  30.0  1
 6SH  Var_03    C    C5   C4   C3   -55.57  30.0  1
 6SH  Var_04    C    C1   C2   C3    55.30  30.0  1
 6SH  Var_05    C27  C11  C10  N1    25.39  30.0  2
 6SH  Var_06    C18  C17  C16  N2    -4.72  30.0  1
 6SH  Var_07    C26  C14  C15  N2   -99.08  30.0  2
 6SH  Var_08    C3   C6   C7   C8   177.85  30.0  1
 6SH  Var_09    C16  N2   C15  C14  -92.88  30.0  1

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
 6SH  chir_01  C8  N1  C7  C9  negativ
 6SH  chir_02  C3  C2  C6  C4  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
 6SH  plan-1  N3   0.020
 6SH  plan-1  N4   0.020
 6SH  plan-1  C16  0.020
 6SH  plan-1  C17  0.020
 6SH  plan-1  C25  0.020
 6SH  plan-1  N5   0.020
 6SH  plan-1  C18  0.020
 6SH  plan-1  C19  0.020
 6SH  plan-1  H29  0.020
 6SH  plan-2  C11  0.020
 6SH  plan-2  C12  0.020
 6SH  plan-2  C13  0.020
 6SH  plan-2  C14  0.020
 6SH  plan-2  C15  0.020
 6SH  plan-2  C27  0.020
 6SH  plan-2  C26  0.020
 6SH  plan-2  H12  0.020
 6SH  plan-2  H13  0.020
 6SH  plan-2  H25  0.020
 6SH  plan-2  H26  0.020
 6SH  plan-2  C10  0.020
 6SH  plan-3  N4   0.020
 6SH  plan-3  C19  0.020
 6SH  plan-3  C24  0.020
 6SH  plan-3  C23  0.020
 6SH  plan-3  C22  0.020
 6SH  plan-3  C21  0.020
 6SH  plan-3  C20  0.020
 6SH  plan-3  H30  0.020
 6SH  plan-3  H31  0.020
 6SH  plan-3  H32  0.020
 6SH  plan-3  H33  0.020
 6SH  plan-3  H34  0.020
 6SH  plan-4  N2   0.020
 6SH  plan-4  C15  0.020
 6SH  plan-4  C16  0.020
 6SH  plan-4  O1   0.020
 6SH  plan-4  C17  0.020
 6SH  plan-4  H11  0.020
 6SH  plan-5  N1   0.020
 6SH  plan-5  C8   0.020
 6SH  plan-5  C11  0.020
 6SH  plan-5  O2   0.020
 6SH  plan-5  H7   0.020
 6SH  plan-5  C10  0.020
 6SH  plan-6  C25  0.020
 6SH  plan-6  N5   0.020
 6SH  plan-6  H27  0.020
 6SH  plan-6  H28  0.020
 6SH  plan-7  C8   0.020
 6SH  plan-7  C9   0.020
 6SH  plan-7  O    0.020
 6SH  plan-7  N    0.020
 6SH  plan-7  H16  0.020
 6SH  plan-7  H17  0.020

