# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 01:56:19 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5
#
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
 HU8  HU8  ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide  ligand  69  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HU8
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
 HU8  C2   C   CR6   0   0.554   4.4698  -1.6576   1.3023
 HU8  C3   C   CR6   0  -0.217   4.6096  -1.0106   0.0852
 HU8  C41  C   CR16  0  -0.254  -1.3653  -2.9964   0.8671
 HU8  C43  C   CR16  0  -0.166  -0.9573  -3.9160  -0.0825
 HU8  C45  C   CR6   0  -0.112  -0.2197  -3.4815  -1.1731
 HU8  C46  C   CR16  0  -0.185   0.1006  -2.1457  -1.3183
 HU8  C52  C   C     0   0.610  -3.0209  -0.4359   1.8062
 HU8  C56  C   CT    0   0.091  -4.7826   0.8873   3.0204
 HU8  C57  C   CH3   0  -0.671  -4.6640   2.0163   4.0422
 HU8  C11  C   CR5   0   0.264   1.2787   0.6480  -0.2531
 HU8  C13  C   CR5   0   0.577  -0.7342   1.1049  -1.0731
 HU8  C15  C   CR5   0   0.085   1.1753   1.9582  -0.6418
 HU8  C16  C   CR5   0   0.446   2.1445   3.0184  -0.5612
 HU8  C22  C   CH1   0  -0.417  -2.1118   0.8681  -1.5898
 HU8  C24  C   CH2   0  -0.445  -3.0345   2.0522  -1.3053
 HU8  C27  C   CH2   0  -0.415  -4.4335   1.7839  -1.8476
 HU8  C30  C   CH2   0  -0.449  -4.4069   1.4720  -3.3400
 HU8  F1   F   F     0  -0.332   5.4829  -2.3824   1.7713
 HU8  C4   C   CR16  0  -0.282   3.5659  -0.2549  -0.4163
 HU8  C6   C   CR6   0   0.121   2.3799  -0.1407   0.3031
 HU8  C7   C   CR16  0  -0.332   2.2595  -0.7939   1.5276
 HU8  C9   C   CR16  0  -0.304   3.3014  -1.5559   2.0286
 HU8  N12  N   NR5   0  -0.629   0.0388   0.1207  -0.5241
 HU8  N14  N   N     0  -0.459  -0.0705   2.2251  -1.1333
 HU8  N17  N   NR15  0  -0.401   1.8842   4.2700  -0.9484
 HU8  N19  N   N     0  -0.088   2.9584   5.0150  -0.7556
 HU8  N20  N   N     0  -0.056   3.8442   4.2423  -0.2626
 HU8  N21  N   N     0  -0.372   3.3841   2.9988  -0.1214
 HU8  C33  C   CH2   0  -0.436  -3.4708   0.3062  -3.6395
 HU8  C36  C   CH2   0  -0.393  -2.0701   0.5648  -3.0974
 HU8  C39  C   CR6   0   0.197  -0.3298  -1.2418  -0.3565
 HU8  C40  C   CR6   0   0.076  -1.0627  -1.6415   0.7556
 HU8  O53  O   O     0  -0.382  -3.7740  -1.0958   1.1104
 HU8  N54  N   NH1   0  -0.677  -3.4044   0.5342   2.6480
 HU8  C61  C   CH3   0  -0.650  -5.4937  -0.3041   3.6657
 HU8  C65  C   CH3   0  -0.670  -5.5624   1.3895   1.8071
 HU8  CL2  CL  CL    0  -0.051   6.0836  -1.1706  -0.7921
 HU8  H1   H   HCR6  0   0.241  -1.9245  -3.3482   1.7241
 HU8  H2   H   HCR6  0   0.294  -1.2016  -4.9595   0.0282
 HU8  H3   H   HCR6  0   0.309   0.6848  -1.8026  -2.1617
 HU8  H4   H   HCH2  0   0.276  -0.9769   0.2659   1.7539
 HU8  H5   H   HCH2  0   0.348  -1.2634  -1.1001   2.7983
 HU8  H6   H   HCH3  0   0.239  -4.1580   2.8855   3.6164
 HU8  H7   H   HCH3  0   0.228  -5.6540   2.3346   4.3667
 HU8  H8   H   HCH3  0   0.227  -4.1116   1.6978   4.9286
 HU8  H9   H   HCH1  0   0.244  -2.5262  -0.0106  -1.0820
 HU8  H10  H   HCH2  0   0.257  -3.0750   2.2392  -0.2298
 HU8  H11  H   HCH2  0   0.221  -2.6236   2.9544  -1.7675
 HU8  H12  H   HCH2  0   0.188  -4.8706   0.9387  -1.3061
 HU8  H13  H   HCH2  0   0.241  -5.0780   2.6432  -1.6494
 HU8  H14  H   HCH2  0   0.239  -5.4149   1.2468  -3.6963
 HU8  H15  H   HCH2  0   0.207  -4.0726   2.3581  -3.8912
 HU8  H16  H   HCR6  0   0.278   3.6744   0.2347  -1.3739
 HU8  H17  H   HCR6  0   0.268   1.3578  -0.7022   2.1163
 HU8  H18  H   HCR6  0   0.290   3.2108  -2.0629   2.9799
 HU8  H19  H   HNR5  0   0.353   1.0314   4.6535  -1.3310
 HU8  H20  H   HCH2  0   0.164  -3.8680  -0.6059  -3.1817
 HU8  H21  H   HCH2  0   0.261  -3.4236   0.1196  -4.7148
 HU8  H22  H   HCH2  0   0.226  -1.6211   1.4175  -3.6175
 HU8  H23  H   HCH2  0   0.257  -1.4268  -0.2973  -3.2898
 HU8  H24  H   HNH1  0   0.362  -2.6755   0.9918   3.1728
 HU8  H25  H   HCH3  0   0.265  -4.9403  -0.6585   4.5374
 HU8  H26  H   HCH3  0   0.229  -6.4890  -0.0056   3.9993
 HU8  H27  H   HCH3  0   0.202  -5.6091  -1.1338   2.9703
 HU8  H28  H   HCH3  0   0.211  -5.6713   0.6149   1.0507
 HU8  H29  H   HCH3  0   0.250  -6.5595   1.7093   2.1138
 HU8  H30  H   HCH3  0   0.225  -5.0613   2.2453   1.3523
 HU8  CL1  CL  CL    0  -0.123   0.3155  -4.6185  -2.3552
 HU8  C49  C   CH2   0  -0.654  -1.5107  -0.6849   1.8162

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
 HU8  C30  C27  single    1.525  0.020  1.525
 HU8  C30  C33  single    1.525  0.020  1.525
 HU8  C27  C24  single    1.524  0.020  1.524
 HU8  CL1  C45  single    1.725  0.020  1.725
 HU8  C33  C36  single    1.524  0.020  1.524
 HU8  C45  C43  aromatic  1.386  0.020  1.386
 HU8  C45  C46  aromatic  1.381  0.020  1.381
 HU8  C24  C22  single    1.528  0.020  1.528
 HU8  C36  C22  single    1.538  0.020  1.538
 HU8  C43  C41  aromatic  1.383  0.020  1.383
 HU8  C22  C13  single    1.490  0.020  1.490
 HU8  C46  C39  aromatic  1.388  0.020  1.388
 HU8  C41  C40  aromatic  1.393  0.020  1.393
 HU8  C65  C56  single    1.527  0.020  1.527
 HU8  C39  C40  aromatic  1.391  0.020  1.391
 HU8  C39  N12  single    1.421  0.020  1.421
 HU8  C13  N12  aromatic  1.367  0.020  1.367
 HU8  C13  N14  aromatic  1.303  0.020  1.303
 HU8  C40  C49  single    1.497  0.020  1.497
 HU8  N12  C11  aromatic  1.374  0.020  1.374
 HU8  C57  C56  single    1.527  0.020  1.527
 HU8  N14  C15  aromatic  1.366  0.020  1.366
 HU8  C56  N54  single    1.471  0.020  1.471
 HU8  C56  C61  single    1.530  0.020  1.530
 HU8  N54  C52  single    1.340  0.020  1.340
 HU8  C52  O53  double    1.219  0.020  1.219
 HU8  C52  C49  single    1.531  0.020  1.531
 HU8  C11  C15  aromatic  1.371  0.020  1.371
 HU8  C11  C6   single    1.464  0.020  1.464
 HU8  C15  C16  single    1.439  0.020  1.439
 HU8  C4   C6   aromatic  1.392  0.020  1.392
 HU8  C4   C3   aromatic  1.383  0.020  1.383
 HU8  CL2  C3   single    1.723  0.020  1.723
 HU8  C6   C7   aromatic  1.393  0.020  1.393
 HU8  C3   C2   aromatic  1.386  0.020  1.386
 HU8  C16  N21  aromatic  1.316  0.020  1.316
 HU8  C16  N17  aromatic  1.336  0.020  1.336
 HU8  N21  N20  aromatic  1.333  0.020  1.333
 HU8  C7   C9   aromatic  1.385  0.020  1.385
 HU8  N17  N19  aromatic  1.321  0.020  1.321
 HU8  N20  N19  aromatic  1.275  0.020  1.275
 HU8  C2   C9   aromatic  1.379  0.020  1.379
 HU8  C2   F1   single    1.331  0.020  1.331
 HU8  C41  H1   single    0.930  0.020  1.080
 HU8  C43  H2   single    0.930  0.020  1.080
 HU8  C46  H3   single    0.930  0.020  1.080
 HU8  C49  H4   single    0.970  0.020  1.090
 HU8  C49  H5   single    0.970  0.020  1.090
 HU8  C57  H6   single    0.970  0.020  1.090
 HU8  C57  H7   single    0.970  0.020  1.090
 HU8  C57  H8   single    0.970  0.020  1.090
 HU8  C22  H9   single    0.970  0.020  1.090
 HU8  C24  H10  single    0.970  0.020  1.090
 HU8  C24  H11  single    0.970  0.020  1.090
 HU8  C27  H12  single    0.970  0.020  1.090
 HU8  C27  H13  single    0.970  0.020  1.090
 HU8  C30  H14  single    0.970  0.020  1.090
 HU8  C30  H15  single    0.970  0.020  1.090
 HU8  C4   H16  single    0.930  0.020  1.080
 HU8  C7   H17  single    0.930  0.020  1.080
 HU8  C9   H18  single    0.930  0.020  1.080
 HU8  N17  H19  single    0.860  0.020  1.020
 HU8  C33  H20  single    0.970  0.020  1.090
 HU8  C33  H21  single    0.970  0.020  1.090
 HU8  C36  H22  single    0.970  0.020  1.090
 HU8  C36  H23  single    0.970  0.020  1.090
 HU8  N54  H24  single    0.860  0.020  1.020
 HU8  C61  H25  single    0.970  0.020  1.090
 HU8  C61  H26  single    0.970  0.020  1.090
 HU8  C61  H27  single    0.970  0.020  1.090
 HU8  C65  H28  single    0.970  0.020  1.090
 HU8  C65  H29  single    0.970  0.020  1.090
 HU8  C65  H30  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
 HU8  C9   C2   F1   119.95  3.000
 HU8  F1   C2   C3   119.14  3.000
 HU8  C9   C2   C3   120.90  3.000
 HU8  CL2  C3   C4   120.79  3.000
 HU8  CL2  C3   C2   119.36  3.000
 HU8  C4   C3   C2   119.84  3.000
 HU8  H1   C41  C40  119.47  3.000
 HU8  H1   C41  C43  118.68  3.000
 HU8  C40  C41  C43  121.84  3.000
 HU8  H2   C43  C45  120.33  3.000
 HU8  H2   C43  C41  120.42  3.000
 HU8  C45  C43  C41  119.25  3.000
 HU8  CL1  C45  C46  119.57  3.000
 HU8  C46  C45  C43  120.60  3.000
 HU8  CL1  C45  C43  119.83  3.000
 HU8  H3   C46  C39  120.07  3.000
 HU8  H3   C46  C45  120.92  3.000
 HU8  C39  C46  C45  119.01  3.000
 HU8  N54  C52  O53  124.99  3.000
 HU8  O53  C52  C49  121.67  3.000
 HU8  N54  C52  C49  113.32  3.000
 HU8  C65  C56  C61  110.72  3.000
 HU8  C61  C56  N54  110.82  3.000
 HU8  C65  C56  N54  110.87  3.000
 HU8  C61  C56  C57  109.24  3.000
 HU8  N54  C56  C57  105.91  3.000
 HU8  C65  C56  C57  109.15  3.000
 HU8  H8   C57  H7   107.64  3.000
 HU8  H8   C57  H6   108.31  3.000
 HU8  H7   C57  H6   107.73  3.000
 HU8  H8   C57  C56  111.52  3.000
 HU8  H7   C57  C56  110.16  3.000
 HU8  H6   C57  C56  111.31  3.000
 HU8  N12  C11  C6   123.14  3.000
 HU8  C6   C11  C15  132.80  3.000
 HU8  N12  C11  C15  104.05  3.000
 HU8  N14  C13  N12  110.45  3.000
 HU8  N14  C13  C22  126.25  3.000
 HU8  N12  C13  C22  123.21  3.000
 HU8  N14  C15  C16  119.39  3.000
 HU8  C16  C15  C11  129.62  3.000
 HU8  N14  C15  C11  110.96  3.000
 HU8  N21  C16  N17  107.13  3.000
 HU8  N17  C16  C15  122.89  3.000
 HU8  N21  C16  C15  129.98  3.000
 HU8  H9   C22  C36  107.83  3.000
 HU8  H9   C22  C24  107.86  3.000
 HU8  C36  C22  C24  110.59  3.000
 HU8  H9   C22  C13  108.43  3.000
 HU8  C36  C22  C13  110.24  3.000
 HU8  C24  C22  C13  111.75  3.000
 HU8  H11  C24  H10  106.78  3.000
 HU8  H11  C24  C27  109.85  3.000
 HU8  H10  C24  C27  110.27  3.000
 HU8  H11  C24  C22  109.49  3.000
 HU8  H10  C24  C22  109.78  3.000
 HU8  C27  C24  C22  110.59  3.000
 HU8  H13  C27  H12  106.38  3.000
 HU8  H13  C27  C30  110.41  3.000
 HU8  H12  C27  C30  109.45  3.000
 HU8  H13  C27  C24  109.79  3.000
 HU8  H12  C27  C24  109.05  3.000
 HU8  C30  C27  C24  111.61  3.000
 HU8  H15  C30  H14  106.50  3.000
 HU8  H15  C30  C33  109.40  3.000
 HU8  H14  C30  C33  110.17  3.000
 HU8  H15  C30  C27  109.40  3.000
 HU8  H14  C30  C27  110.20  3.000
 HU8  C33  C30  C27  111.06  3.000
 HU8  H16  C4   C6   120.42  3.000
 HU8  H16  C4   C3   119.54  3.000
 HU8  C6   C4   C3   120.04  3.000
 HU8  C7   C6   C4   119.31  3.000
 HU8  C7   C6   C11  121.43  3.000
 HU8  C4   C6   C11  119.25  3.000
 HU8  H17  C7   C9   118.51  3.000
 HU8  H17  C7   C6   120.74  3.000
 HU8  C9   C7   C6   120.73  3.000
 HU8  H18  C9   C7   120.87  3.000
 HU8  H18  C9   C2   119.96  3.000
 HU8  C7   C9   C2   119.17  3.000
 HU8  C39  N12  C13  126.23  3.000
 HU8  C13  N12  C11  108.25  3.000
 HU8  C39  N12  C11  125.35  3.000
 HU8  C15  N14  C13  106.26  3.000
 HU8  H19  N17  N19  121.83  3.000
 HU8  H19  N17  C16  129.04  3.000
 HU8  N19  N17  C16  109.13  3.000
 HU8  N20  N19  N17  106.23  3.000
 HU8  N21  N20  N19  111.50  3.000
 HU8  N20  N21  C16  106.01  3.000
 HU8  H21  C33  H20  106.55  3.000
 HU8  H21  C33  C36  109.84  3.000
 HU8  H20  C33  C36  109.02  3.000
 HU8  H21  C33  C30  110.52  3.000
 HU8  H20  C33  C30  109.39  3.000
 HU8  C36  C33  C30  111.39  3.000
 HU8  H23  C36  H22  106.82  3.000
 HU8  H23  C36  C33  110.16  3.000
 HU8  H22  C36  C33  109.88  3.000
 HU8  H23  C36  C22  110.12  3.000
 HU8  H22  C36  C22  108.85  3.000
 HU8  C33  C36  C22  110.92  3.000
 HU8  C40  C39  N12  120.43  3.000
 HU8  N12  C39  C46  117.52  3.000
 HU8  C40  C39  C46  122.02  3.000
 HU8  C39  C40  C49  122.73  3.000
 HU8  C49  C40  C41  119.99  3.000
 HU8  C39  C40  C41  117.27  3.000
 HU8  H24  N54  C56  115.90  3.000
 HU8  H24  N54  C52  116.66  3.000
 HU8  C56  N54  C52  126.93  3.000
 HU8  H27  C61  H26  107.88  3.000
 HU8  H27  C61  H25  108.44  3.000
 HU8  H26  C61  H25  107.88  3.000
 HU8  H27  C61  C56  111.91  3.000
 HU8  H26  C61  C56  109.87  3.000
 HU8  H25  C61  C56  110.73  3.000
 HU8  H30  C65  H29  107.88  3.000
 HU8  H30  C65  H28  108.33  3.000
 HU8  H29  C65  H28  108.22  3.000
 HU8  H30  C65  C56  110.77  3.000
 HU8  H29  C65  C56  109.85  3.000
 HU8  H28  C65  C56  111.67  3.000
 HU8  H5   C49  H4   105.72  3.000
 HU8  H5   C49  C40  109.01  3.000
 HU8  H4   C49  C40  111.70  3.000
 HU8  H5   C49  C52  106.89  3.000
 HU8  H4   C49  C52  109.89  3.000
 HU8  C40  C49  C52  113.24  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
 HU8  CONST_01  C6   C4   C3   C2      0.00   0.0  0
 HU8  CONST_02  C6   C7   C9   C2      0.00   0.0  0
 HU8  CONST_03  C11  C6   C4   C3    180.00   0.0  0
 HU8  CONST_04  C7   C6   C4   C3      0.00   0.0  0
 HU8  CONST_05  C7   C9   C2   C3      0.00   0.0  0
 HU8  CONST_06  C46  C45  C43  C41     0.00   0.0  0
 HU8  CONST_07  C46  C39  C40  C41     0.00   0.0  0
 HU8  CONST_08  N12  C39  C40  C41   180.00   0.0  0
 HU8  CONST_09  C39  C46  C45  C43     0.00   0.0  0
 HU8  CONST_10  C39  C40  C41  C43     0.00   0.0  0
 HU8  CONST_11  C40  C41  C43  C45     0.00   0.0  0
 HU8  CONST_12  C40  C39  C46  C45     0.00   0.0  0
 HU8  CONST_13  N12  C39  C46  C45   180.00   0.0  0
 HU8  CONST_17  N14  C13  N12  C11     0.00   0.0  0
 HU8  CONST_18  C13  N14  C15  C11     0.00   0.0  0
 HU8  CONST_19  N21  C16  C15  C11     0.00   0.0  0
 HU8  CONST_20  N17  C16  C15  C11   180.00   0.0  0
 HU8  CONST_21  C9   C7   C6   C11   180.00   0.0  0
 HU8  CONST_23  C15  C11  N12  C13     0.00   0.0  0
 HU8  CONST_24  C6   C11  N12  C13   180.00   0.0  0
 HU8  CONST_25  C16  C15  N14  C13   180.00   0.0  0
 HU8  CONST_26  N12  C13  N14  C15     0.00   0.0  0
 HU8  CONST_27  C39  N12  C11  C15   180.00   0.0  0
 HU8  CONST_30  N20  N21  C16  C15   180.00   0.0  0
 HU8  CONST_31  N19  N17  C16  C15   180.00   0.0  0
 HU8  CONST_32  N12  C11  C15  C16   180.00   0.0  0
 HU8  CONST_33  C6   C11  C15  C16     0.00   0.0  0
 HU8  CONST_34  N19  N20  N21  C16     0.00   0.0  0
 HU8  CONST_35  N20  N19  N17  C16     0.00   0.0  0
 HU8  CONST_37  C9   C7   C6   C4      0.00   0.0  0
 HU8  CONST_38  C9   C2   C3   C4      0.00   0.0  0
 HU8  CONST_39  C39  N12  C11  C6      0.00   0.0  0
 HU8  CONST_40  N14  C15  C11  C6    180.00   0.0  0
 HU8  CONST_42  N14  C15  C11  N12     0.00   0.0  0
 HU8  CONST_43  C39  N12  C13  N14   180.00   0.0  0
 HU8  CONST_44  N21  C16  C15  N14   180.00   0.0  0
 HU8  CONST_45  N17  C16  C15  N14     0.00   0.0  0
 HU8  CONST_46  N20  N21  C16  N17     0.00   0.0  0
 HU8  CONST_47  N21  N20  N19  N17     0.00   0.0  0
 HU8  CONST_48  N21  C16  N17  N19     0.00   0.0  0
 HU8  CONST_49  C22  C13  N12  C11   180.00   0.0  0
 HU8  CONST_50  C22  C13  N14  C15   180.00   0.0  0
 HU8  CONST_51  C39  N12  C13  C22     0.00   0.0  0
 HU8  CONST_52  CL1  C45  C43  C41   180.00   0.0  0
 HU8  CONST_53  C49  C40  C41  C43   180.00   0.0  0
 HU8  CONST_54  C49  C40  C39  C46   180.00   0.0  0
 HU8  CONST_55  N12  C39  C40  C49     0.00   0.0  0
 HU8  CONST_56  C4   C3   C2   F1    180.00   0.0  0
 HU8  CONST_57  C7   C9   C2   F1    180.00   0.0  0
 HU8  CONST_58  CL2  C3   C4   C6    180.00   0.0  0
 HU8  CONST_59  CL2  C3   C2   C9    180.00   0.0  0
 HU8  CONST_60  CL1  C45  C46  C39   180.00   0.0  0
 HU8  CONST_61  H16  C4   C3   C2    180.00   0.0  0
 HU8  CONST_62  H17  C7   C9   C2    180.00   0.0  0
 HU8  CONST_63  H18  C9   C2   C3    180.00   0.0  0
 HU8  CONST_64  H3   C46  C45  C43   180.00   0.0  0
 HU8  CONST_65  H1   C41  C43  C45   180.00   0.0  0
 HU8  CONST_66  H2   C43  C45  C46   180.00   0.0  0
 HU8  CONST_67  H19  N17  C16  C15     0.00   0.0  0
 HU8  CONST_68  C56  N54  C52  C49   180.00   0.0  0
 HU8  CONST_69  O53  C52  N54  C56     0.00   0.0  0
 HU8  CONST_70  H24  N54  C52  C49     0.00   0.0  0
 HU8  Var_01    C30  C27  C24  C22   -56.47  30.0  1
 HU8  Var_02    C30  C33  C36  C22    55.70  30.0  1
 HU8  Var_03    C33  C30  C27  C24    55.50  30.0  1
 HU8  Var_04    C36  C33  C30  C27   -55.04  30.0  1
 HU8  Var_05    C52  C49  C40  C41   -71.47  30.0  2
 HU8  Var_06    N54  C52  C49  C40  -172.66  30.0  1
 HU8  Var_07    C65  C56  N54  C52   -63.87  30.0  3
 HU8  Var_08    H28  C65  C56  C57   179.99  30.0  3
 HU8  Var_09    H25  C61  C56  C57   -59.35  30.0  3
 HU8  Var_10    H6   C57  C56  N54    60.48  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
 HU8  chir_01  C22  C24  C36  C13  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
 HU8  plan-1  C11  0.020
 HU8  plan-1  C13  0.020
 HU8  plan-1  C15  0.020
 HU8  plan-1  C16  0.020
 HU8  plan-1  C22  0.020
 HU8  plan-1  C6   0.020
 HU8  plan-1  N12  0.020
 HU8  plan-1  N14  0.020
 HU8  plan-1  C39  0.020
 HU8  plan-2  C15  0.020
 HU8  plan-2  C16  0.020
 HU8  plan-2  N17  0.020
 HU8  plan-2  N19  0.020
 HU8  plan-2  N20  0.020
 HU8  plan-2  N21  0.020
 HU8  plan-2  H19  0.020
 HU8  plan-3  C41  0.020
 HU8  plan-3  C43  0.020
 HU8  plan-3  C45  0.020
 HU8  plan-3  C46  0.020
 HU8  plan-3  N12  0.020
 HU8  plan-3  C39  0.020
 HU8  plan-3  C40  0.020
 HU8  plan-3  H1   0.020
 HU8  plan-3  H2   0.020
 HU8  plan-3  H3   0.020
 HU8  plan-3  CL1  0.020
 HU8  plan-3  C49  0.020
 HU8  plan-4  C2   0.020
 HU8  plan-4  C3   0.020
 HU8  plan-4  C11  0.020
 HU8  plan-4  F1   0.020
 HU8  plan-4  C4   0.020
 HU8  plan-4  C6   0.020
 HU8  plan-4  C7   0.020
 HU8  plan-4  C9   0.020
 HU8  plan-4  CL2  0.020
 HU8  plan-4  H16  0.020
 HU8  plan-4  H17  0.020
 HU8  plan-4  H18  0.020
 HU8  plan-5  C52  0.020
 HU8  plan-5  C56  0.020
 HU8  plan-5  O53  0.020
 HU8  plan-5  N54  0.020
 HU8  plan-5  H24  0.020
 HU8  plan-5  C49  0.020

