# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:02:00 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
#
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
 8UN  8UN  2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide  ligand  65  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8UN
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
 8UN  C1   C   CR16  0  -0.308   -2.2965   1.1804   1.0470
 8UN  C2   C   CR16  0  -0.295   -0.9870   1.5518   1.2742
 8UN  C3   C   CR56  0   0.352   -0.0013   0.6190   0.9654
 8UN  C4   C   CR56  0   0.161   -0.3173  -0.6514   0.4584
 8UN  C5   C   CR16  0  -0.357   -1.6410  -1.0189   0.2521
 8UN  C6   C   CR6   0  -0.067   -2.6313  -0.0887   0.5332
 8UN  C12  C   CR6   0   0.409   -6.2682   0.4677  -0.2220
 8UN  C13  C   CR16  0  -0.303   -7.0754  -0.6388   0.0614
 8UN  C14  C   CR16  0  -0.230   -8.4349  -0.5773  -0.1808
 8UN  C15  C   CR6   0  -0.015   -9.0151   0.5747  -0.7084
 8UN  C16  C   CR16  0  -0.226   -8.2126   1.6814  -0.9903
 8UN  C17  C   CR16  0  -0.347   -6.8582   1.6238  -0.7485
 8UN  C25  C   CH2   0  -0.423    3.2993   3.9395   0.8437
 8UN  C26  C   CH1   0  -0.241    2.8213   2.5655   0.3634
 8UN  C27  C   CH2   0  -0.438    1.9146   2.7273  -0.8589
 8UN  C29  C   CH2   0  -0.430    3.0713   4.8776  -1.4867
 8UN  C30  C   CSP   0   0.051  -10.4164   0.6217  -0.9570
 8UN  N1   N   N     0  -0.441    0.8326  -1.3596   0.2338
 8UN  C7   C   CR5   0   0.386    1.8003  -0.5627   0.5913
 8UN  N2   N   NR5   0  -0.538    1.3649   0.6532   1.0477
 8UN  C8   C   CR6   0   0.034    3.2207  -0.9384   0.4714
 8UN  C9   C   CH1   0  -0.092    2.1310   1.8145   1.5140
 8UN  C10  C   CH3   0  -0.670    3.0687   1.4475   2.6564
 8UN  C11  C   C     0   0.537   -4.0434  -0.5020   0.3038
 8UN  N3   N   NH1   0  -0.764   -4.9001   0.5193   0.0060
 8UN  O1   O   O     0  -0.452   -4.3870  -1.6683   0.3588
 8UN  C18  C   CR16  0  -0.365    3.9386  -0.4914  -0.6508
 8UN  C19  C   CR56  0   0.320    5.2491  -0.8701  -0.7615
 8UN  C20  C   CR56  0   0.315    5.8546  -1.6785   0.1895
 8UN  C21  C   CR16  0  -0.312    5.1785  -2.1494   1.2860
 8UN  C22  C   CR6   0  -0.167    3.8387  -1.7622   1.4025
 8UN  O2   O   O     0  -0.476    7.1314  -1.9134  -0.1669
 8UN  C23  C   CH2   0   0.068    7.3860  -1.1160  -1.3204
 8UN  O3   O   O     0  -0.479    6.1333  -0.5859  -1.7394
 8UN  BR1  BR  BR    0  -0.021    2.8750  -2.3794   2.8993
 8UN  C24  C   CH2   0  -0.431    3.9771   4.7308  -0.2708
 8UN  C28  C   CH2   0  -0.429    2.6021   3.5122  -1.9717
 8UN  N4   N   NS    0  -0.258  -11.5509   0.6583  -1.1597
 8UN  H1   H   HCR6  0   0.265   -3.0737   1.8864   1.3098
 8UN  H2   H   HCR6  0   0.279   -0.7575   2.5282   1.6794
 8UN  H3   H   HCR6  0   0.264   -1.8870  -1.9988  -0.1354
 8UN  H4   H   HCR6  0   0.294   -6.6604  -1.5434   0.4714
 8UN  H5   H   HCR6  0   0.284   -9.0503  -1.4371   0.0467
 8UN  H6   H   HCR6  0   0.285   -8.6471   2.5830  -1.3993
 8UN  H7   H   HCR6  0   0.287   -6.2434   2.4867  -0.9725
 8UN  H8   H   HCH2  0   0.214    2.4368   4.5031   1.2193
 8UN  H9   H   HCH2  0   0.239    3.9931   3.8350   1.6797
 8UN  H10  H   HCH1  0   0.227    3.7083   1.9966   0.0589
 8UN  H11  H   HCH2  0   0.236    1.6086   1.7524  -1.2484
 8UN  H12  H   HCH2  0   0.221    0.9927   3.2420  -0.5632
 8UN  H13  H   HCH2  0   0.210    2.2019   5.4885  -1.2205
 8UN  H14  H   HCH2  0   0.228    3.5926   5.4087  -2.2868
 8UN  H15  H   HCH1  0   0.261    1.3742   2.4852   1.9271
 8UN  H16  H   HCH3  0   0.254    3.4139   2.3519   3.1537
 8UN  H17  H   HCH3  0   0.249    2.5543   0.8423   3.4021
 8UN  H18  H   HCH3  0   0.237    3.9488   0.9026   2.3167
 8UN  H19  H   HNH1  0   0.426   -4.4805   1.4192  -0.1728
 8UN  H20  H   HCR6  0   0.294    3.4563   0.1201  -1.4018
 8UN  H21  H   HCR6  0   0.302    5.6581  -2.7869   2.0155
 8UN  H22  H   HCH2  0   0.245    8.0675  -0.3008  -1.0622
 8UN  H23  H   HCH2  0   0.253    7.8081  -1.7362  -2.1111
 8UN  H24  H   HCH2  0   0.230    4.2748   5.7120   0.1061
 8UN  H25  H   HCH2  0   0.212    4.8997   4.2192  -0.5646
 8UN  H26  H   HCH2  0   0.211    3.4647   2.9397  -2.3315
 8UN  H27  H   HCH2  0   0.231    1.9233   3.6174  -2.8209

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
 8UN  C24  C25  single    1.526  0.020  1.526
 8UN  C24  C29  single    1.523  0.020  1.523
 8UN  C25  C26  single    1.532  0.020  1.532
 8UN  C29  C28  single    1.523  0.020  1.523
 8UN  O2   C23  single    1.425  0.020  1.425
 8UN  O2   C20  single    1.346  0.020  1.346
 8UN  C10  C9   single    1.523  0.020  1.523
 8UN  C26  C9   single    1.538  0.020  1.538
 8UN  C26  C27  single    1.530  0.020  1.530
 8UN  C23  O3   single    1.423  0.020  1.423
 8UN  C20  C21  aromatic  1.372  0.020  1.372
 8UN  C20  C19  aromatic  1.387  0.020  1.387
 8UN  C21  C22  aromatic  1.399  0.020  1.399
 8UN  C9   N2   single    1.467  0.020  1.467
 8UN  O3   C19  single    1.349  0.020  1.349
 8UN  C19  C18  aromatic  1.369  0.020  1.369
 8UN  C28  C27  single    1.525  0.020  1.525
 8UN  C22  BR1  single    1.884  0.020  1.884
 8UN  C22  C8   aromatic  1.388  0.020  1.388
 8UN  C18  C8   aromatic  1.405  0.020  1.405
 8UN  C8   C7   single    1.474  0.020  1.474
 8UN  N2   C7   aromatic  1.370  0.020  1.370
 8UN  N2   C3   aromatic  1.369  0.020  1.369
 8UN  C7   N1   aromatic  1.304  0.020  1.304
 8UN  C3   C2   aromatic  1.392  0.020  1.392
 8UN  C3   C4   aromatic  1.404  0.020  1.404
 8UN  C2   C1   aromatic  1.380  0.020  1.380
 8UN  N1   C4   aromatic  1.369  0.020  1.369
 8UN  C4   C5   aromatic  1.389  0.020  1.389
 8UN  C1   C6   aromatic  1.409  0.020  1.409
 8UN  C5   C6   aromatic  1.387  0.020  1.387
 8UN  C6   C11  single    1.489  0.020  1.489
 8UN  C11  O1   double    1.217  0.020  1.217
 8UN  C11  N3   single    1.366  0.020  1.366
 8UN  N3   C12  single    1.388  0.020  1.388
 8UN  C12  C17  aromatic  1.401  0.020  1.401
 8UN  C12  C13  aromatic  1.399  0.020  1.399
 8UN  C17  C16  aromatic  1.377  0.020  1.377
 8UN  C13  C14  aromatic  1.382  0.020  1.382
 8UN  C16  C15  aromatic  1.396  0.020  1.396
 8UN  C14  C15  aromatic  1.394  0.020  1.394
 8UN  C15  C30  single    1.424  0.020  1.424
 8UN  C30  N4   triple    1.153  0.020  1.153
 8UN  C1   H1   single    0.930  0.020  1.080
 8UN  C2   H2   single    0.930  0.020  1.080
 8UN  C5   H3   single    0.930  0.020  1.080
 8UN  C13  H4   single    0.930  0.020  1.080
 8UN  C14  H5   single    0.930  0.020  1.080
 8UN  C16  H6   single    0.930  0.020  1.080
 8UN  C17  H7   single    0.930  0.020  1.080
 8UN  C25  H8   single    0.970  0.020  1.090
 8UN  C25  H9   single    0.970  0.020  1.090
 8UN  C26  H10  single    0.970  0.020  1.090
 8UN  C27  H11  single    0.970  0.020  1.090
 8UN  C27  H12  single    0.970  0.020  1.090
 8UN  C29  H13  single    0.970  0.020  1.090
 8UN  C29  H14  single    0.970  0.020  1.090
 8UN  C9   H15  single    0.970  0.020  1.090
 8UN  C10  H16  single    0.970  0.020  1.090
 8UN  C10  H17  single    0.970  0.020  1.090
 8UN  C10  H18  single    0.970  0.020  1.090
 8UN  N3   H19  single    0.860  0.020  1.020
 8UN  C18  H20  single    0.930  0.020  1.080
 8UN  C21  H21  single    0.930  0.020  1.080
 8UN  C23  H22  single    0.970  0.020  1.090
 8UN  C23  H23  single    0.970  0.020  1.090
 8UN  C24  H24  single    0.970  0.020  1.090
 8UN  C24  H25  single    0.970  0.020  1.090
 8UN  C28  H26  single    0.970  0.020  1.090
 8UN  C28  H27  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
 8UN  H1   C1   C6   120.35  3.000
 8UN  H1   C1   C2   117.76  3.000
 8UN  C6   C1   C2   121.85  3.000
 8UN  H2   C2   C3   122.53  3.000
 8UN  H2   C2   C1   120.40  3.000
 8UN  C3   C2   C1   117.08  3.000
 8UN  N2   C3   C4   105.60  3.000
 8UN  C4   C3   C2   121.81  3.000
 8UN  N2   C3   C2   132.58  3.000
 8UN  N1   C4   C5   129.72  3.000
 8UN  C5   C4   C3   120.50  3.000
 8UN  N1   C4   C3   109.77  3.000
 8UN  H3   C5   C6   121.16  3.000
 8UN  H3   C5   C4   120.62  3.000
 8UN  C6   C5   C4   118.20  3.000
 8UN  C11  C6   C5   117.35  3.000
 8UN  C11  C6   C1   122.09  3.000
 8UN  C5   C6   C1   120.53  3.000
 8UN  N3   C12  C17  116.50  3.000
 8UN  C17  C12  C13  119.08  3.000
 8UN  N3   C12  C13  124.40  3.000
 8UN  H4   C13  C14  118.90  3.000
 8UN  H4   C13  C12  121.30  3.000
 8UN  C14  C13  C12  119.79  3.000
 8UN  H5   C14  C15  120.00  3.000
 8UN  H5   C14  C13  119.17  3.000
 8UN  C15  C14  C13  120.84  3.000
 8UN  C30  C15  C16  120.29  3.000
 8UN  C30  C15  C14  120.20  3.000
 8UN  C16  C15  C14  119.51  3.000
 8UN  H6   C16  C17  119.77  3.000
 8UN  H6   C16  C15  120.43  3.000
 8UN  C17  C16  C15  119.79  3.000
 8UN  H7   C17  C16  119.25  3.000
 8UN  H7   C17  C12  119.76  3.000
 8UN  C16  C17  C12  120.98  3.000
 8UN  H9   C25  H8   106.67  3.000
 8UN  H9   C25  C24  109.07  3.000
 8UN  H8   C25  C24  109.46  3.000
 8UN  H9   C25  C26  110.65  3.000
 8UN  H8   C25  C26  108.84  3.000
 8UN  C24  C25  C26  112.01  3.000
 8UN  H10  C26  C9   108.51  3.000
 8UN  H10  C26  C27  108.19  3.000
 8UN  C9   C26  C27  112.54  3.000
 8UN  H10  C26  C25  107.45  3.000
 8UN  C27  C26  C25  109.90  3.000
 8UN  C9   C26  C25  110.09  3.000
 8UN  H12  C27  H11  106.22  3.000
 8UN  H12  C27  C28  109.52  3.000
 8UN  H11  C27  C28  108.97  3.000
 8UN  H12  C27  C26  109.41  3.000
 8UN  H11  C27  C26  110.85  3.000
 8UN  C28  C27  C26  111.71  3.000
 8UN  H14  C29  H13  106.59  3.000
 8UN  H14  C29  C28  110.46  3.000
 8UN  H13  C29  C28  109.44  3.000
 8UN  H14  C29  C24  110.34  3.000
 8UN  H13  C29  C24  109.37  3.000
 8UN  C28  C29  C24  110.55  3.000
 8UN  N4   C30  C15  180.00  3.000
 8UN  C7   N1   C4   105.21  3.000
 8UN  C8   C7   N2   124.03  3.000
 8UN  N2   C7   N1   113.46  3.000
 8UN  C8   C7   N1   122.49  3.000
 8UN  C9   N2   C7   129.98  3.000
 8UN  C7   N2   C3   105.96  3.000
 8UN  C9   N2   C3   124.05  3.000
 8UN  C22  C8   C18  119.80  3.000
 8UN  C18  C8   C7   118.43  3.000
 8UN  C22  C8   C7   121.71  3.000
 8UN  H15  C9   C10  106.91  3.000
 8UN  H15  C9   N2   104.15  3.000
 8UN  C10  C9   N2   111.66  3.000
 8UN  H15  C9   C26  107.11  3.000
 8UN  N2   C9   C26  112.53  3.000
 8UN  C10  C9   C26  113.74  3.000
 8UN  H18  C10  H17  108.48  3.000
 8UN  H18  C10  H16  107.57  3.000
 8UN  H17  C10  H16  107.38  3.000
 8UN  H18  C10  C9   112.58  3.000
 8UN  H17  C10  C9   110.89  3.000
 8UN  H16  C10  C9   109.75  3.000
 8UN  O1   C11  N3   123.31  3.000
 8UN  N3   C11  C6   114.89  3.000
 8UN  O1   C11  C6   121.79  3.000
 8UN  H19  N3   C11  116.40  3.000
 8UN  H19  N3   C12  114.46  3.000
 8UN  C11  N3   C12  128.78  3.000
 8UN  H20  C18  C19  121.81  3.000
 8UN  H20  C18  C8   120.42  3.000
 8UN  C19  C18  C8   117.76  3.000
 8UN  O3   C19  C20  109.49  3.000
 8UN  O3   C19  C18  128.91  3.000
 8UN  C20  C19  C18  121.59  3.000
 8UN  O2   C20  C21  128.26  3.000
 8UN  C21  C20  C19  122.20  3.000
 8UN  O2   C20  C19  109.52  3.000
 8UN  H21  C21  C22  122.12  3.000
 8UN  H21  C21  C20  121.55  3.000
 8UN  C22  C21  C20  116.33  3.000
 8UN  BR1  C22  C21  117.72  3.000
 8UN  BR1  C22  C8   119.97  3.000
 8UN  C21  C22  C8   122.31  3.000
 8UN  C23  O2   C20  106.62  3.000
 8UN  H23  C23  H22  110.74  3.000
 8UN  H23  C23  O3   109.83  3.000
 8UN  H22  C23  O3   109.90  3.000
 8UN  H23  C23  O2   109.75  3.000
 8UN  H22  C23  O2   109.71  3.000
 8UN  O3   C23  O2   106.82  3.000
 8UN  C23  O3   C19  106.57  3.000
 8UN  H25  C24  H24  106.42  3.000
 8UN  H25  C24  C29  109.38  3.000
 8UN  H24  C24  C29  110.54  3.000
 8UN  H25  C24  C25  109.15  3.000
 8UN  H24  C24  C25  109.57  3.000
 8UN  C29  C24  C25  111.65  3.000
 8UN  H27  C28  H26  106.51  3.000
 8UN  H27  C28  C29  110.65  3.000
 8UN  H26  C28  C29  109.29  3.000
 8UN  H27  C28  C27  109.67  3.000
 8UN  H26  C28  C27  108.99  3.000
 8UN  C29  C28  C27  111.58  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
 8UN  CONST_01  N2   C3   C2   C1    180.00   0.0  0
 8UN  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 8UN  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 8UN  CONST_04  C7   N2   C3   C2    180.00   0.0  0
 8UN  CONST_05  N1   C4   C3   C2    180.00   0.0  0
 8UN  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 8UN  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 8UN  CONST_08  C8   C7   N2   C3    180.00   0.0  0
 8UN  CONST_09  N1   C7   N2   C3      0.00   0.0  0
 8UN  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 8UN  CONST_11  C7   N1   C4   C3      0.00   0.0  0
 8UN  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 8UN  CONST_13  C7   N2   C3   C4      0.00   0.0  0
 8UN  CONST_14  C8   C7   N1   C4    180.00   0.0  0
 8UN  CONST_15  N2   C7   N1   C4      0.00   0.0  0
 8UN  CONST_16  N2   C3   C4   C5    180.00   0.0  0
 8UN  CONST_17  C7   N1   C4   C5    180.00   0.0  0
 8UN  CONST_18  N1   C4   C5   C6    180.00   0.0  0
 8UN  CONST_19  C15  C16  C17  C12     0.00   0.0  0
 8UN  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 8UN  CONST_21  C16  C17  C12  C13     0.00   0.0  0
 8UN  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 8UN  CONST_23  C17  C12  C13  C14     0.00   0.0  0
 8UN  CONST_24  C17  C16  C15  C14     0.00   0.0  0
 8UN  CONST_27  N2   C3   C4   N1      0.00   0.0  0
 8UN  CONST_28  C21  C22  C8   C7    180.00   0.0  0
 8UN  CONST_29  C19  C18  C8   C7    180.00   0.0  0
 8UN  CONST_32  C20  C21  C22  C8      0.00   0.0  0
 8UN  CONST_33  C20  C19  C18  C8      0.00   0.0  0
 8UN  CONST_34  C21  C20  C19  C18     0.00   0.0  0
 8UN  CONST_35  C21  C22  C8   C18     0.00   0.0  0
 8UN  CONST_36  C22  C21  C20  C19     0.00   0.0  0
 8UN  CONST_37  C22  C8   C18  C19     0.00   0.0  0
 8UN  CONST_38  C9   N2   C3   C2      0.00   0.0  0
 8UN  CONST_39  C11  C6   C1   C2    180.00   0.0  0
 8UN  CONST_40  C9   N2   C3   C4    180.00   0.0  0
 8UN  CONST_41  C11  C6   C5   C4    180.00   0.0  0
 8UN  CONST_42  C30  C15  C14  C13   180.00   0.0  0
 8UN  CONST_43  N3   C12  C13  C14   180.00   0.0  0
 8UN  CONST_44  N3   C12  C17  C16   180.00   0.0  0
 8UN  CONST_45  C30  C15  C16  C17   180.00   0.0  0
 8UN  CONST_46  C9   N2   C7   N1    180.00   0.0  0
 8UN  CONST_47  BR1  C22  C8   C7      0.00   0.0  0
 8UN  CONST_48  C9   N2   C7   C8      0.00   0.0  0
 8UN  CONST_49  BR1  C22  C8   C18   180.00   0.0  0
 8UN  CONST_50  BR1  C22  C21  C20   180.00   0.0  0
 8UN  CONST_51  H3   C5   C6   C1    180.00   0.0  0
 8UN  CONST_52  H1   C1   C2   C3    180.00   0.0  0
 8UN  CONST_53  H2   C2   C3   C4    180.00   0.0  0
 8UN  CONST_54  H6   C16  C17  C12   180.00   0.0  0
 8UN  CONST_55  H5   C14  C13  C12   180.00   0.0  0
 8UN  CONST_56  H7   C17  C12  C13   180.00   0.0  0
 8UN  CONST_57  H4   C13  C14  C15   180.00   0.0  0
 8UN  CONST_58  H20  C18  C8   C7      0.00   0.0  0
 8UN  CONST_59  H21  C21  C22  C8    180.00   0.0  0
 8UN  CONST_60  C12  N3   C11  C6    180.00   0.0  0
 8UN  CONST_61  C11  N3   C12  C13     0.00   0.0  0
 8UN  CONST_62  C11  N3   C12  C17   180.00   0.0  0
 8UN  CONST_63  H19  N3   C12  C13   180.00   0.0  0
 8UN  CONST_64  O1   C11  N3   C12     0.00   0.0  0
 8UN  Var_01    C28  C29  C24  C25   -55.04  30.0  1
 8UN  Var_02    C29  C24  C25  C26    55.54  30.0  1
 8UN  Var_03    C29  C28  C27  C26   -56.40  30.0  1
 8UN  Var_04    C24  C29  C28  C27    55.52  30.0  1
 8UN  Var_05    O2   C23  O3   C19     9.69  30.0  1
 8UN  Var_06    O3   C23  O2   C20    -9.53  30.0  1
 8UN  Var_07    O1   C11  C6   C1   -151.62  30.0  2

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
 8UN  chir_01  C26  C25  C9   C27  negativ
 8UN  chir_02  C9   N2   C26  C10  positiv

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
 8UN  plan-1  C12  0.020
 8UN  plan-1  C13  0.020
 8UN  plan-1  C14  0.020
 8UN  plan-1  C15  0.020
 8UN  plan-1  C16  0.020
 8UN  plan-1  C17  0.020
 8UN  plan-1  C30  0.020
 8UN  plan-1  N3   0.020
 8UN  plan-1  N4   0.020
 8UN  plan-1  H4   0.020
 8UN  plan-1  H5   0.020
 8UN  plan-1  H6   0.020
 8UN  plan-1  H7   0.020
 8UN  plan-2  C7   0.020
 8UN  plan-2  C8   0.020
 8UN  plan-2  C18  0.020
 8UN  plan-2  C19  0.020
 8UN  plan-2  C20  0.020
 8UN  plan-2  C21  0.020
 8UN  plan-2  C22  0.020
 8UN  plan-2  O2   0.020
 8UN  plan-2  O3   0.020
 8UN  plan-2  BR1  0.020
 8UN  plan-2  H20  0.020
 8UN  plan-2  H21  0.020
 8UN  plan-3  C1   0.020
 8UN  plan-3  C2   0.020
 8UN  plan-3  C3   0.020
 8UN  plan-3  C4   0.020
 8UN  plan-3  C5   0.020
 8UN  plan-3  C6   0.020
 8UN  plan-3  N1   0.020
 8UN  plan-3  C7   0.020
 8UN  plan-3  N2   0.020
 8UN  plan-3  C8   0.020
 8UN  plan-3  C9   0.020
 8UN  plan-3  C11  0.020
 8UN  plan-3  H1   0.020
 8UN  plan-3  H2   0.020
 8UN  plan-3  H3   0.020
 8UN  plan-4  C6   0.020
 8UN  plan-4  C12  0.020
 8UN  plan-4  C11  0.020
 8UN  plan-4  N3   0.020
 8UN  plan-4  O1   0.020
 8UN  plan-4  H19  0.020

