# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:54:20 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7
#
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
 HUE  HUE  6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide  ligand  89  47  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HUE
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
 HUE  C2   C   CR6   0  -0.063  -5.6003  -1.4135  -3.0759
 HUE  C3   C   CR16  0  -0.270  -4.2809  -1.7823  -2.9346
 HUE  C41  C   CR16  0  -0.191   0.3507   2.5401  -0.6690
 HUE  C43  C   CR6   0  -0.067   0.4535   2.0830  -1.9738
 HUE  C44  C   CR16  0  -0.201  -0.6718   1.8834  -2.7560
 HUE  C46  C   CR16  0  -0.303  -1.9215   2.1383  -2.2093
 HUE  C49  C   C     0   0.513  -0.7890  -0.6794   0.4008
 HUE  C53  C   CH2   0  -0.271   1.6342  -0.8571   0.0941
 HUE  C56  C   CH2   0  -0.288   2.5444  -1.6731  -0.8147
 HUE  C60  C   CH2   0  -0.283   4.6954  -2.7616  -0.8019
 HUE  C11  C   CR16  0  -0.380  -5.5739  -0.0521  -1.0877
 HUE  C13  C   CR16  0  -0.223  -6.2539  -0.5583  -2.1733
 HUE  C15  C   CR5   0   0.283  -3.4543   0.8467   1.1970
 HUE  C17  C   CR15  0   0.086  -3.7288   2.7848   2.1837
 HUE  C20  C   CR5   0   0.064  -3.5874   0.6857   2.5570
 HUE  C21  C   CR6   0   0.048  -3.5694  -0.5367   3.3605
 HUE  C22  C   CR16  0  -0.310  -3.3792  -0.4508   4.7422
 HUE  C24  C   CR16  0  -0.243  -3.3643  -1.5903   5.5326
 HUE  C26  C   CR16  0  -0.274  -3.5456  -2.8432   4.9613
 HUE  C28  C   CR16  0  -0.244  -3.7453  -2.9403   3.5899
 HUE  C30  C   CR16  0  -0.336  -3.7578  -1.8017   2.7990
 HUE  CL1  CL  CL    0  -0.130  -6.5023  -2.0289  -4.4249
 HUE  C5   C   CR56  0   0.349  -3.6075  -1.2520  -1.8352
 HUE  N6   N   NR15  0  -0.749  -2.3196  -1.4260  -1.4328
 HUE  C8   C   CR5   0   0.208  -2.1044  -0.7315  -0.2729
 HUE  C9   C   CR5   0  -0.033  -3.2573  -0.0800   0.0917
 HUE  C10  C   CR56  0   0.086  -4.2315  -0.3993  -0.9042
 HUE  N16  N   NR5   0  -0.462  -3.5610   2.2018   0.9777
 HUE  N19  N   N     0  -0.464  -3.7526   1.9071   3.1490
 HUE  C32  C   CH1   0  -0.172  -3.4226   2.8520  -0.3224
 HUE  C34  C   CH3   0  -0.688  -3.7105   4.3441  -0.2411
 HUE  C38  C   CR6   0   0.146  -2.0513   2.5842  -0.9006
 HUE  C39  C   CR16  0  -0.288  -0.9052   2.7862  -0.1394
 HUE  O50  O   O     0  -0.457  -0.7078  -0.4681   1.5988
 HUE  N51  N   NH1   0  -0.659   0.2747  -0.8993  -0.3978
 HUE  N59  N   NT    0  -0.430   3.9206  -1.6137  -0.3712
 HUE  C63  C   CH2   0  -0.286   6.0888  -2.7132  -0.2030
 HUE  N66  N   NT    0  -0.435   6.7639  -1.4885  -0.5824
 HUE  C67  C   CH2   0  -0.291   5.9896  -0.3343  -0.1717
 HUE  C70  C   CH2   0  -0.287   4.5947  -0.3913  -0.7676
 HUE  C73  C   CH1   0  -0.049   8.1722  -1.4641  -0.2026
 HUE  C75  C   CH2   0  -0.433   8.9550  -0.4180  -0.9949
 HUE  C78  C   CH2   0  -0.433  10.4513  -0.5155  -0.7065
 HUE  C81  C   CH2   0  -0.428  10.7391  -0.3870   0.7859
 HUE  C84  C   CH2   0  -0.429   9.9424  -1.4099   1.5889
 HUE  C87  C   CH2   0  -0.451   8.4482  -1.2989   1.2973
 HUE  H1   H   HCR6  0   0.288  -3.7928  -2.4433  -3.6381
 HUE  H2   H   HCR6  0   0.280   1.2370   2.6908  -0.0677
 HUE  H3   H   HCR6  0   0.282  -0.5824   1.5216  -3.7712
 HUE  H4   H   HCR6  0   0.263  -2.8059   1.9701  -2.8119
 HUE  H5   H   HCH2  0   0.251   1.6585  -1.2788   1.0976
 HUE  H6   H   HCH2  0   0.233   1.9789   0.1786   0.1733
 HUE  H7   H   HCH2  0   0.244   2.2123  -2.7133  -0.7810
 HUE  H8   H   HCH2  0   0.197   2.4327  -1.3419  -1.8612
 HUE  H10  H   HCH2  0   0.189   4.7738  -2.8167  -1.9011
 HUE  H11  H   HCR6  0   0.261  -6.0814   0.5983  -0.3862
 HUE  H12  H   HCR6  0   0.277  -7.2922  -0.3034  -2.3332
 HUE  H13  H   HCR5  0   0.285  -3.8377   3.8503   2.3097
 HUE  H14  H   HCR6  0   0.244  -3.2375   0.5195   5.1998
 HUE  H15  H   HCR6  0   0.251  -3.2126  -1.4978   6.6005
 HUE  H16  H   HCR6  0   0.252  -3.5339  -3.7322   5.5784
 HUE  H17  H   HCR6  0   0.252  -3.8994  -3.9089   3.1315
 HUE  H18  H   HCR6  0   0.251  -3.9271  -1.9034   1.7358
 HUE  H19  H   HNR5  0   0.417  -1.6772  -2.0832  -1.8472
 HUE  H20  H   HCH1  0   0.288  -4.1651   2.4057  -0.9872
 HUE  H21  H   HCH3  0   0.269  -3.6436   4.7642  -1.2429
 HUE  H22  H   HCH3  0   0.257  -4.7151   4.5378   0.1350
 HUE  H23  H   HCH3  0   0.243  -2.9907   4.8682   0.3876
 HUE  H24  H   HCR6  0   0.264  -0.9807   3.1287   0.8856
 HUE  H25  H   HNH1  0   0.393   0.1527  -0.8133  -1.3955
 HUE  H27  H   HCH2  0   0.190   6.0048  -2.8359   0.8895
 HUE  H28  H   HCH2  0   0.231   6.6615  -3.5655  -0.5777
 HUE  H30  H   HCH2  0   0.194   5.8982  -0.2510   0.9232
 HUE  H31  H   HCH2  0   0.236   6.4727   0.5793  -0.5229
 HUE  H32  H   HCH2  0   0.191   4.6615  -0.3079  -1.8661
 HUE  H33  H   HCH2  0   0.232   4.0344   0.4759  -0.4143
 HUE  H34  H   HCH1  0   0.212   8.5711  -2.4438  -0.4992
 HUE  H35  H   HCH2  0   0.225   8.7599  -0.5500  -2.0623
 HUE  H36  H   HCH2  0   0.211   8.6135   0.5887  -0.7311
 HUE  H37  H   HCH2  0   0.209  10.8296  -1.4790  -1.0658
 HUE  H38  H   HCH2  0   0.227  10.9884   0.2556  -1.2641
 HUE  H39  H   HCH2  0   0.225  11.8089  -0.5030   0.9770
 HUE  H40  H   HCH2  0   0.208  10.4704   0.6213   1.1204
 HUE  H41  H   HCH2  0   0.209  10.2872  -2.4182   1.3328
 HUE  H42  H   HCH2  0   0.226  10.1277  -1.2818   2.6582
 HUE  H43  H   HCH2  0   0.212   8.0910  -0.3192   1.6346
 HUE  H44  H   HCH2  0   0.230   7.8961  -2.0476   1.8718
 HUE  CL2  CL  CL    0  -0.117   2.0207   1.7210  -2.6250
 HUE  H9   H   HCH2  0   0.235   4.1983  -3.6749  -0.4666

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
 HUE  C28  C30  aromatic  1.386  0.020  1.386
 HUE  C28  C26  aromatic  1.389  0.020  1.389
 HUE  C81  C78  single    1.525  0.020  1.525
 HUE  C81  C84  single    1.525  0.020  1.525
 HUE  C30  C21  aromatic  1.397  0.020  1.397
 HUE  C78  C75  single    1.527  0.020  1.527
 HUE  C75  C73  single    1.528  0.020  1.528
 HUE  C26  C24  aromatic  1.389  0.020  1.389
 HUE  N19  C17  aromatic  1.305  0.020  1.305
 HUE  N19  C20  aromatic  1.367  0.020  1.367
 HUE  C41  C39  aromatic  1.385  0.020  1.385
 HUE  C41  C43  aromatic  1.386  0.020  1.386
 HUE  C84  C87  single    1.526  0.020  1.526
 HUE  C39  C38  aromatic  1.391  0.020  1.391
 HUE  C17  N16  aromatic  1.350  0.020  1.350
 HUE  C21  C20  single    1.463  0.020  1.463
 HUE  C21  C22  aromatic  1.397  0.020  1.397
 HUE  C87  C73  single    1.534  0.020  1.534
 HUE  C20  C15  aromatic  1.376  0.020  1.376
 HUE  C11  C13  aromatic  1.377  0.020  1.377
 HUE  C11  C10  aromatic  1.399  0.020  1.399
 HUE  C13  C2   aromatic  1.405  0.020  1.405
 HUE  C63  N66  single    1.449  0.020  1.449
 HUE  C63  C60  single    1.517  0.020  1.517
 HUE  CL2  C43  single    1.735  0.020  1.735
 HUE  C73  N66  single    1.459  0.020  1.459
 HUE  C24  C22  aromatic  1.387  0.020  1.387
 HUE  C43  C44  aromatic  1.385  0.020  1.385
 HUE  N16  C15  aromatic  1.377  0.020  1.377
 HUE  N16  C32  single    1.460  0.020  1.460
 HUE  C15  C9   single    1.456  0.020  1.456
 HUE  N66  C67  single    1.449  0.020  1.449
 HUE  C38  C32  single    1.512  0.020  1.512
 HUE  C38  C46  aromatic  1.389  0.020  1.389
 HUE  C34  C32  single    1.522  0.020  1.522
 HUE  C60  N59  single    1.450  0.020  1.450
 HUE  C2   CL1  single    1.736  0.020  1.736
 HUE  C2   C3   aromatic  1.377  0.020  1.377
 HUE  C10  C9   aromatic  1.429  0.020  1.429
 HUE  C10  C5   aromatic  1.408  0.020  1.408
 HUE  C9   C8   aromatic  1.374  0.020  1.374
 HUE  C44  C46  aromatic  1.388  0.020  1.388
 HUE  C67  C70  single    1.518  0.020  1.518
 HUE  N59  C70  single    1.451  0.020  1.451
 HUE  N59  C56  single    1.447  0.020  1.447
 HUE  C5   C3   aromatic  1.394  0.020  1.394
 HUE  C5   N6   aromatic  1.361  0.020  1.361
 HUE  C8   N6   aromatic  1.369  0.020  1.369
 HUE  C8   C49  single    1.479  0.020  1.479
 HUE  C56  C53  single    1.523  0.020  1.523
 HUE  N51  C49  single    1.348  0.020  1.348
 HUE  N51  C53  single    1.446  0.020  1.446
 HUE  C49  O50  double    1.219  0.020  1.219
 HUE  C3   H1   single    0.930  0.020  1.080
 HUE  C41  H2   single    0.930  0.020  1.080
 HUE  C44  H3   single    0.930  0.020  1.080
 HUE  C46  H4   single    0.930  0.020  1.080
 HUE  C53  H5   single    0.970  0.020  1.090
 HUE  C53  H6   single    0.970  0.020  1.090
 HUE  C56  H7   single    0.970  0.020  1.090
 HUE  C56  H8   single    0.970  0.020  1.090
 HUE  C60  H9   single    0.970  0.020  1.090
 HUE  C60  H10  single    0.970  0.020  1.090
 HUE  C11  H11  single    0.930  0.020  1.080
 HUE  C13  H12  single    0.930  0.020  1.080
 HUE  C17  H13  single    0.930  0.020  1.080
 HUE  C22  H14  single    0.930  0.020  1.080
 HUE  C24  H15  single    0.930  0.020  1.080
 HUE  C26  H16  single    0.930  0.020  1.080
 HUE  C28  H17  single    0.930  0.020  1.080
 HUE  C30  H18  single    0.930  0.020  1.080
 HUE  N6   H19  single    0.860  0.020  1.020
 HUE  C32  H20  single    0.970  0.020  1.090
 HUE  C34  H21  single    0.970  0.020  1.090
 HUE  C34  H22  single    0.970  0.020  1.090
 HUE  C34  H23  single    0.970  0.020  1.090
 HUE  C39  H24  single    0.930  0.020  1.080
 HUE  N51  H25  single    0.860  0.020  1.020
 HUE  C63  H27  single    0.970  0.020  1.090
 HUE  C63  H28  single    0.970  0.020  1.090
 HUE  C67  H30  single    0.970  0.020  1.090
 HUE  C67  H31  single    0.970  0.020  1.090
 HUE  C70  H32  single    0.970  0.020  1.090
 HUE  C70  H33  single    0.970  0.020  1.090
 HUE  C73  H34  single    0.970  0.020  1.090
 HUE  C75  H35  single    0.970  0.020  1.090
 HUE  C75  H36  single    0.970  0.020  1.090
 HUE  C78  H37  single    0.970  0.020  1.090
 HUE  C78  H38  single    0.970  0.020  1.090
 HUE  C81  H39  single    0.970  0.020  1.090
 HUE  C81  H40  single    0.970  0.020  1.090
 HUE  C84  H41  single    0.970  0.020  1.090
 HUE  C84  H42  single    0.970  0.020  1.090
 HUE  C87  H43  single    0.970  0.020  1.090
 HUE  C87  H44  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
 HUE  CL1  C2   C13  118.26  3.000
 HUE  CL1  C2   C3   118.87  3.000
 HUE  C13  C2   C3   122.88  3.000
 HUE  H1   C3   C5   121.83  3.000
 HUE  H1   C3   C2   121.95  3.000
 HUE  C5   C3   C2   116.22  3.000
 HUE  H2   C41  C39  120.38  3.000
 HUE  H2   C41  C43  120.56  3.000
 HUE  C39  C41  C43  119.06  3.000
 HUE  CL2  C43  C44  119.46  3.000
 HUE  C44  C43  C41  121.25  3.000
 HUE  CL2  C43  C41  119.27  3.000
 HUE  H3   C44  C46  120.38  3.000
 HUE  H3   C44  C43  120.75  3.000
 HUE  C46  C44  C43  118.87  3.000
 HUE  H4   C46  C38  119.85  3.000
 HUE  H4   C46  C44  119.18  3.000
 HUE  C38  C46  C44  120.96  3.000
 HUE  N51  C49  O50  123.90  3.000
 HUE  O50  C49  C8   120.86  3.000
 HUE  N51  C49  C8   115.22  3.000
 HUE  H6   C53  H5   107.03  3.000
 HUE  H6   C53  N51  110.38  3.000
 HUE  H5   C53  N51  108.85  3.000
 HUE  H6   C53  C56  111.22  3.000
 HUE  H5   C53  C56  109.21  3.000
 HUE  N51  C53  C56  110.06  3.000
 HUE  H8   C56  H7   106.52  3.000
 HUE  H8   C56  N59  112.00  3.000
 HUE  H7   C56  N59  108.59  3.000
 HUE  H8   C56  C53  110.16  3.000
 HUE  H7   C56  C53  108.06  3.000
 HUE  N59  C56  C53  111.31  3.000
 HUE  H10  C60  H9   107.23  3.000
 HUE  H10  C60  C63  109.24  3.000
 HUE  H9   C60  C63  108.86  3.000
 HUE  H10  C60  N59  111.92  3.000
 HUE  H9   C60  N59  109.12  3.000
 HUE  C63  C60  N59  110.38  3.000
 HUE  H11  C11  C10  120.93  3.000
 HUE  H11  C11  C13  120.00  3.000
 HUE  C10  C11  C13  119.08  3.000
 HUE  H12  C13  C11  120.27  3.000
 HUE  H12  C13  C2   119.70  3.000
 HUE  C11  C13  C2   120.03  3.000
 HUE  N16  C15  C9   121.07  3.000
 HUE  C9   C15  C20  133.55  3.000
 HUE  N16  C15  C20  105.37  3.000
 HUE  H13  C17  N19  125.19  3.000
 HUE  H13  C17  N16  122.93  3.000
 HUE  N19  C17  N16  111.88  3.000
 HUE  N19  C20  C21  120.67  3.000
 HUE  C21  C20  C15  129.75  3.000
 HUE  N19  C20  C15  109.58  3.000
 HUE  C30  C21  C22  118.14  3.000
 HUE  C22  C21  C20  119.56  3.000
 HUE  C30  C21  C20  122.29  3.000
 HUE  H14  C22  C24  119.63  3.000
 HUE  H14  C22  C21  119.41  3.000
 HUE  C24  C22  C21  120.96  3.000
 HUE  H15  C24  C26  120.08  3.000
 HUE  H15  C24  C22  119.56  3.000
 HUE  C26  C24  C22  120.36  3.000
 HUE  H16  C26  C28  120.46  3.000
 HUE  H16  C26  C24  120.34  3.000
 HUE  C28  C26  C24  119.20  3.000
 HUE  H17  C28  C30  119.47  3.000
 HUE  H17  C28  C26  120.07  3.000
 HUE  C30  C28  C26  120.47  3.000
 HUE  H18  C30  C28  119.01  3.000
 HUE  H18  C30  C21  120.10  3.000
 HUE  C28  C30  C21  120.88  3.000
 HUE  C10  C5   N6   107.54  3.000
 HUE  N6   C5   C3   129.93  3.000
 HUE  C10  C5   C3   122.53  3.000
 HUE  H19  N6   C8   125.37  3.000
 HUE  H19  N6   C5   124.40  3.000
 HUE  C8   N6   C5   109.55  3.000
 HUE  C9   C8   N6   109.49  3.000
 HUE  N6   C8   C49  122.94  3.000
 HUE  C9   C8   C49  127.52  3.000
 HUE  C10  C9   C8   106.33  3.000
 HUE  C8   C9   C15  128.10  3.000
 HUE  C10  C9   C15  125.38  3.000
 HUE  C9   C10  C5   107.09  3.000
 HUE  C5   C10  C11  119.27  3.000
 HUE  C9   C10  C11  133.64  3.000
 HUE  C32  N16  C17  127.94  3.000
 HUE  C32  N16  C15  124.93  3.000
 HUE  C17  N16  C15  107.00  3.000
 HUE  C20  N19  C17  106.16  3.000
 HUE  H20  C32  C38  108.15  3.000
 HUE  H20  C32  C34  107.73  3.000
 HUE  C38  C32  C34  111.45  3.000
 HUE  H20  C32  N16  107.20  3.000
 HUE  C34  C32  N16  111.78  3.000
 HUE  C38  C32  N16  110.34  3.000
 HUE  H23  C34  H22  108.91  3.000
 HUE  H23  C34  H21  107.74  3.000
 HUE  H22  C34  H21  107.80  3.000
 HUE  H23  C34  C32  112.17  3.000
 HUE  H22  C34  C32  111.53  3.000
 HUE  H21  C34  C32  108.52  3.000
 HUE  C39  C38  C32  120.82  3.000
 HUE  C32  C38  C46  120.13  3.000
 HUE  C39  C38  C46  119.04  3.000
 HUE  H24  C39  C38  120.42  3.000
 HUE  H24  C39  C41  118.76  3.000
 HUE  C38  C39  C41  120.81  3.000
 HUE  H25  N51  C53  116.59  3.000
 HUE  H25  N51  C49  118.46  3.000
 HUE  C53  N51  C49  122.37  3.000
 HUE  C70  N59  C60  109.72  3.000
 HUE  C70  N59  C56  113.12  3.000
 HUE  C60  N59  C56  112.62  3.000
 HUE  H28  C63  H27  107.03  3.000
 HUE  H28  C63  N66  108.98  3.000
 HUE  H27  C63  N66  112.89  3.000
 HUE  H28  C63  C60  108.73  3.000
 HUE  H27  C63  C60  108.51  3.000
 HUE  N66  C63  C60  110.58  3.000
 HUE  C73  N66  C67  115.38  3.000
 HUE  C67  N66  C63  110.49  3.000
 HUE  C73  N66  C63  113.31  3.000
 HUE  H31  C67  H30  107.05  3.000
 HUE  H31  C67  C70  108.17  3.000
 HUE  H30  C67  C70  108.46  3.000
 HUE  H31  C67  N66  109.81  3.000
 HUE  H30  C67  N66  112.71  3.000
 HUE  C70  C67  N66  110.48  3.000
 HUE  H33  C70  H32  107.05  3.000
 HUE  H33  C70  C67  108.36  3.000
 HUE  H32  C70  C67  109.41  3.000
 HUE  H33  C70  N59  110.03  3.000
 HUE  H32  C70  N59  111.32  3.000
 HUE  C67  C70  N59  110.57  3.000
 HUE  H34  C73  C87  107.14  3.000
 HUE  H34  C73  C75  106.53  3.000
 HUE  C87  C73  C75  109.94  3.000
 HUE  H34  C73  N66  105.39  3.000
 HUE  C87  C73  N66  115.47  3.000
 HUE  C75  C73  N66  111.78  3.000
 HUE  H36  C75  H35  106.89  3.000
 HUE  H36  C75  C78  108.58  3.000
 HUE  H35  C75  C78  110.59  3.000
 HUE  H36  C75  C73  110.16  3.000
 HUE  H35  C75  C73  109.40  3.000
 HUE  C78  C75  C73  111.12  3.000
 HUE  H38  C78  H37  106.47  3.000
 HUE  H38  C78  C81  110.31  3.000
 HUE  H37  C78  C81  109.25  3.000
 HUE  H38  C78  C75  109.89  3.000
 HUE  H37  C78  C75  109.42  3.000
 HUE  C81  C78  C75  111.37  3.000
 HUE  H40  C81  H39  106.52  3.000
 HUE  H40  C81  C84  109.16  3.000
 HUE  H39  C81  C84  110.37  3.000
 HUE  H40  C81  C78  109.27  3.000
 HUE  H39  C81  C78  110.29  3.000
 HUE  C84  C81  C78  111.11  3.000
 HUE  H42  C84  H41  106.45  3.000
 HUE  H42  C84  C87  110.14  3.000
 HUE  H41  C84  C87  109.28  3.000
 HUE  H42  C84  C81  110.36  3.000
 HUE  H41  C84  C81  109.25  3.000
 HUE  C87  C84  C81  111.22  3.000
 HUE  H44  C87  H43  106.61  3.000
 HUE  H44  C87  C84  110.13  3.000
 HUE  H43  C87  C84  108.98  3.000
 HUE  H44  C87  C73  110.44  3.000
 HUE  H43  C87  C73  109.79  3.000
 HUE  C84  C87  C73  110.79  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
 HUE  CONST_01  C10  C11  C13  C2      0.00   0.0  0
 HUE  CONST_02  C10  C5   C3   C2      0.00   0.0  0
 HUE  CONST_03  N6   C5   C3   C2    180.00   0.0  0
 HUE  CONST_04  C11  C13  C2   C3      0.00   0.0  0
 HUE  CONST_05  C11  C10  C5   C3      0.00   0.0  0
 HUE  CONST_06  C9   C10  C5   C3    180.00   0.0  0
 HUE  CONST_07  C8   N6   C5   C3    180.00   0.0  0
 HUE  CONST_08  C46  C38  C39  C41     0.00   0.0  0
 HUE  CONST_09  C46  C44  C43  C41     0.00   0.0  0
 HUE  CONST_10  C38  C39  C41  C43     0.00   0.0  0
 HUE  CONST_11  C38  C46  C44  C43     0.00   0.0  0
 HUE  CONST_12  C39  C41  C43  C44     0.00   0.0  0
 HUE  CONST_13  C39  C38  C46  C44     0.00   0.0  0
 HUE  CONST_14  C15  C9   C10  C11     0.00   0.0  0
 HUE  CONST_15  C8   C9   C10  C11   180.00   0.0  0
 HUE  CONST_16  N6   C5   C10  C11   180.00   0.0  0
 HUE  CONST_17  C9   C10  C11  C13   180.00   0.0  0
 HUE  CONST_18  C5   C10  C11  C13     0.00   0.0  0
 HUE  CONST_19  C5   C3   C2   C13     0.00   0.0  0
 HUE  CONST_20  C17  N19  C20  C15     0.00   0.0  0
 HUE  CONST_23  N19  C17  N16  C15     0.00   0.0  0
 HUE  CONST_24  C5   C10  C9   C15   180.00   0.0  0
 HUE  CONST_25  N6   C8   C9   C15   180.00   0.0  0
 HUE  CONST_26  C21  C20  N19  C17   180.00   0.0  0
 HUE  CONST_27  C20  C15  N16  C17     0.00   0.0  0
 HUE  CONST_28  C9   C15  N16  C17   180.00   0.0  0
 HUE  CONST_29  N16  C17  N19  C20     0.00   0.0  0
 HUE  CONST_30  C28  C30  C21  C20   180.00   0.0  0
 HUE  CONST_31  C24  C22  C21  C20   180.00   0.0  0
 HUE  CONST_34  C26  C28  C30  C21     0.00   0.0  0
 HUE  CONST_35  N16  C15  C20  C21   180.00   0.0  0
 HUE  CONST_36  C9   C15  C20  C21     0.00   0.0  0
 HUE  CONST_37  C26  C24  C22  C21     0.00   0.0  0
 HUE  CONST_38  C28  C30  C21  C22     0.00   0.0  0
 HUE  CONST_40  C28  C26  C24  C22     0.00   0.0  0
 HUE  CONST_41  C30  C28  C26  C24     0.00   0.0  0
 HUE  CONST_42  C30  C21  C22  C24     0.00   0.0  0
 HUE  CONST_44  C8   C9   C10  C5      0.00   0.0  0
 HUE  CONST_45  C9   C8   N6   C5      0.00   0.0  0
 HUE  CONST_46  C9   C10  C5   N6      0.00   0.0  0
 HUE  CONST_47  C10  C9   C8   N6      0.00   0.0  0
 HUE  CONST_49  C10  C5   N6   C8      0.00   0.0  0
 HUE  CONST_50  N19  C20  C15  C9    180.00   0.0  0
 HUE  CONST_52  N19  C20  C15  N16     0.00   0.0  0
 HUE  CONST_53  C32  C38  C39  C41   180.00   0.0  0
 HUE  CONST_54  C32  C38  C46  C44   180.00   0.0  0
 HUE  CONST_55  CL2  C43  C44  C46   180.00   0.0  0
 HUE  CONST_56  C15  C9   C8   C49     0.00   0.0  0
 HUE  CONST_57  C10  C9   C8   C49   180.00   0.0  0
 HUE  CONST_58  C5   N6   C8   C49   180.00   0.0  0
 HUE  CONST_59  CL1  C2   C13  C11   180.00   0.0  0
 HUE  CONST_60  C32  N16  C15  C20   180.00   0.0  0
 HUE  CONST_61  C5   C3   C2   CL1   180.00   0.0  0
 HUE  CONST_62  C32  N16  C15  C9      0.00   0.0  0
 HUE  CONST_63  C32  N16  C17  N19   180.00   0.0  0
 HUE  CONST_64  CL2  C43  C41  C39   180.00   0.0  0
 HUE  CONST_65  H11  C11  C13  C2    180.00   0.0  0
 HUE  CONST_66  H12  C13  C2   C3    180.00   0.0  0
 HUE  CONST_67  H19  N6   C5   C3      0.00   0.0  0
 HUE  CONST_68  H3   C44  C43  C41   180.00   0.0  0
 HUE  CONST_69  H24  C39  C41  C43   180.00   0.0  0
 HUE  CONST_70  H4   C46  C44  C43   180.00   0.0  0
 HUE  CONST_71  H2   C41  C43  C44   180.00   0.0  0
 HUE  CONST_72  H1   C3   C2   C13   180.00   0.0  0
 HUE  CONST_73  H13  C17  N16  C15   180.00   0.0  0
 HUE  CONST_74  H18  C30  C21  C20     0.00   0.0  0
 HUE  CONST_75  H14  C22  C21  C20     0.00   0.0  0
 HUE  CONST_76  H17  C28  C30  C21   180.00   0.0  0
 HUE  CONST_77  H15  C24  C22  C21   180.00   0.0  0
 HUE  CONST_78  H16  C26  C24  C22   180.00   0.0  0
 HUE  CONST_79  C8   C49  N51  C53   180.00   0.0  0
 HUE  CONST_81  O50  C49  N51  C53     0.00   0.0  0
 HUE  Var_01    C73  N66  C63  C60  -171.66  30.0  1
 HUE  Var_02    C67  C70  N59  C60   -58.30  30.0  1
 HUE  Var_03    N66  C63  C60  N59   -58.03  30.0  1
 HUE  Var_04    N66  C67  C70  N59    57.74  30.0  1
 HUE  Var_05    C70  C67  N66  C63   -56.87  30.0  1
 HUE  Var_06    C70  N59  C60  C63    58.34  30.0  1
 HUE  Var_07    C81  C78  C75  C73   -56.12  30.0  1
 HUE  Var_08    C81  C84  C87  C73    56.80  30.0  1
 HUE  Var_09    C84  C81  C78  C75    54.80  30.0  1
 HUE  Var_10    C87  C84  C81  C78   -55.24  30.0  1
 HUE  Var_11    C60  N59  C56  C53   155.19  30.0  1
 HUE  Var_12    N51  C49  C8   N6     24.23  30.0  2
 HUE  Var_13    N59  C56  C53  N51   178.14  30.0  2
 HUE  Var_14    C56  C53  N51  C49   156.68  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
 HUE  chir_01  C32  N16  C38  C34  positiv
 HUE  chir_02  C73  C75  C87  N66  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
 HUE  plan-1  C15  0.020
 HUE  plan-1  C17  0.020
 HUE  plan-1  C20  0.020
 HUE  plan-1  C21  0.020
 HUE  plan-1  C9   0.020
 HUE  plan-1  N16  0.020
 HUE  plan-1  N19  0.020
 HUE  plan-1  C32  0.020
 HUE  plan-1  H13  0.020
 HUE  plan-2  C41  0.020
 HUE  plan-2  C43  0.020
 HUE  plan-2  C44  0.020
 HUE  plan-2  C46  0.020
 HUE  plan-2  C32  0.020
 HUE  plan-2  C38  0.020
 HUE  plan-2  C39  0.020
 HUE  plan-2  H2   0.020
 HUE  plan-2  H3   0.020
 HUE  plan-2  H4   0.020
 HUE  plan-2  H24  0.020
 HUE  plan-2  CL2  0.020
 HUE  plan-3  C20  0.020
 HUE  plan-3  C21  0.020
 HUE  plan-3  C22  0.020
 HUE  plan-3  C24  0.020
 HUE  plan-3  C26  0.020
 HUE  plan-3  C28  0.020
 HUE  plan-3  C30  0.020
 HUE  plan-3  H14  0.020
 HUE  plan-3  H15  0.020
 HUE  plan-3  H16  0.020
 HUE  plan-3  H17  0.020
 HUE  plan-3  H18  0.020
 HUE  plan-4  C49  0.020
 HUE  plan-4  C53  0.020
 HUE  plan-4  C8   0.020
 HUE  plan-4  O50  0.020
 HUE  plan-4  N51  0.020
 HUE  plan-4  H25  0.020
 HUE  plan-5  C2   0.020
 HUE  plan-5  C3   0.020
 HUE  plan-5  C49  0.020
 HUE  plan-5  C11  0.020
 HUE  plan-5  C13  0.020
 HUE  plan-5  C15  0.020
 HUE  plan-5  CL1  0.020
 HUE  plan-5  C5   0.020
 HUE  plan-5  N6   0.020
 HUE  plan-5  C8   0.020
 HUE  plan-5  C9   0.020
 HUE  plan-5  C10  0.020
 HUE  plan-5  H1   0.020
 HUE  plan-5  H11  0.020
 HUE  plan-5  H12  0.020
 HUE  plan-5  H19  0.020

