# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 03:52:03 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24
#
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
 HJ4  HJ4  '(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)'  ligand  76  35  .  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_HJ4
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
 HJ4  C2   C  C     0   0.396  -1.1689   4.8832   1.3483
 HJ4  C3   C  CH2   0  -0.567  -0.7482   3.7791   2.2810
 HJ4  C4   C  CH2   0  -0.528  -1.2356   2.4132   1.8123
 HJ4  C5   C  C     0   0.023  -0.8315   2.1406   0.3871
 HJ4  C6   C  C     0   0.098  -0.4176   0.9434  -0.0829
 HJ4  C7   C  CH1   0  -0.376  -0.3781  -0.2861   0.8051
 HJ4  C11  C  CR16  0  -0.345  -3.0092  -2.9889   1.4283
 HJ4  C12  C  CR6   0   0.367  -4.1262  -2.5622   0.6867
 HJ4  N13  N  NT    0  -0.503  -5.3033  -3.2728   0.6792
 HJ4  C15  C  CH3   0  -0.536  -5.3253  -4.6049   1.2363
 HJ4  C16  C  CR16  0  -0.347  -3.9781  -1.3655  -0.0321
 HJ4  C17  C  CR16  0  -0.280  -2.7930  -0.6457   0.0026
 HJ4  C18  C  CH2   0  -0.420   0.8971  -1.1327   0.5891
 HJ4  C19  C  CT    0  -0.095   1.2092  -1.3959  -0.8759
 HJ4  C21  C  CH1   0  -0.210   1.2720  -0.0502  -1.5967
 HJ4  C23  C  CH2   0  -0.493   2.7992  -1.5750  -2.6990
 HJ4  C24  C  CT    0   0.127   2.6365  -1.9280  -1.1900
 HJ4  C27  C  CT    0  -0.316   5.4718   0.1545   0.9960
 HJ4  C30  C  CH3   0  -0.631   5.2558   1.6470   0.7127
 HJ4  C32  C  CH1   0  -0.303  -0.0271   0.7386  -1.5358
 HJ4  C33  C  CH2   0  -0.435   0.1049   2.0469  -2.3029
 HJ4  C34  C  CH2   0  -0.520  -1.0496   2.9769  -1.9804
 HJ4  C35  C  C     0   0.185  -1.0389   3.2732  -0.5172
 HJ4  C36  C  C1    0  -0.467  -1.2564   4.5260  -0.0609
 HJ4  O1   O  O     0  -0.443  -1.3734   6.0214   1.7383
 HJ4  C9   C  CR6   0   0.109  -1.6837  -1.0718   0.7243
 HJ4  C10  C  CR16  0  -0.284  -1.8355  -2.2565   1.4423
 HJ4  C14  C  CH3   0  -0.535  -6.3234  -2.9268  -0.2823
 HJ4  C20  C  CH3   0  -0.669   0.1842  -2.3581  -1.4913
 HJ4  C22  C  CH2   0  -0.439   1.8519  -0.3858  -2.9708
 HJ4  C25  C  CSP   0   0.094   3.6536  -1.2082  -0.4076
 HJ4  C26  C  CSP   0   0.117   4.4941  -0.6115   0.2158
 HJ4  C28  C  CH3   0  -0.634   6.8920  -0.2538   0.5878
 HJ4  C29  C  CH3   0  -0.633   5.2549  -0.1290   2.4877
 HJ4  O31  O  OH1   0  -0.667   2.7134  -3.3059  -0.9132
 HJ4  H1   H  HCH2  0   0.270   0.3475   3.7847   2.3173
 HJ4  H2   H  HCH2  0   0.267  -1.0993   3.9952   3.2908
 HJ4  H3   H  HCH2  0   0.261  -0.8652   1.6551   2.4989
 HJ4  H4   H  HCH2  0   0.253  -2.3289   2.3806   1.8783
 HJ4  H5   H  HCH1  0   0.264  -0.3063   0.0497   1.8415
 HJ4  H6   H  HCR6  0   0.259  -3.0461  -3.9015   2.0068
 HJ4  H7   H  HCH3  0   0.237  -5.0565  -4.6005   2.2939
 HJ4  H8   H  HCH3  0   0.252  -6.3338  -5.0048   1.1657
 HJ4  H9   H  HCH3  0   0.222  -4.6506  -5.2998   0.7224
 HJ4  H10  H  HCR6  0   0.258  -4.7890  -0.9735  -0.6298
 HJ4  H11  H  HCR6  0   0.236  -2.7519   0.2745  -0.5678
 HJ4  H12  H  HCH2  0   0.244   1.7270  -0.5758   1.0318
 HJ4  H13  H  HCH2  0   0.238   0.8256  -2.0659   1.1527
 HJ4  H14  H  HCH1  0   0.239   2.0200   0.5570  -1.0677
 HJ4  H15  H  HCH2  0   0.246   3.8363  -1.3394  -2.9377
 HJ4  H16  H  HCH2  0   0.248   2.5247  -2.4456  -3.2969
 HJ4  H17  H  HCH3  0   0.232   4.2452   1.9567   0.9823
 HJ4  H18  H  HCH3  0   0.232   5.9612   2.2452   1.2921
 HJ4  H19  H  HCH3  0   0.232   5.4081   1.8725  -0.3433
 HJ4  H20  H  HCH1  0   0.247  -0.8192   0.1474  -2.0174
 HJ4  H21  H  HCH2  0   0.228   1.0492   2.5335  -2.0378
 HJ4  H22  H  HCH2  0   0.251   0.1412   1.8460  -3.3750
 HJ4  H23  H  HCH2  0   0.257  -0.9989   3.8979  -2.5624
 HJ4  H24  H  HCH2  0   0.254  -1.9959   2.4870  -2.2385
 HJ4  H25  H  H     0   0.252  -1.4628   5.3266  -0.7633
 HJ4  H26  H  HCR6  0   0.242  -1.0140  -2.6349   2.0389
 HJ4  H27  H  HCH3  0   0.221  -5.9936  -3.0455  -1.3214
 HJ4  H28  H  HCH3  0   0.252  -7.1896  -3.5658  -0.1306
 HJ4  H29  H  HCH3  0   0.237  -6.6600  -1.8963  -0.1547
 HJ4  H30  H  HCH3  0   0.244  -0.8128  -1.9237  -1.5184
 HJ4  H31  H  HCH3  0   0.235   0.4373  -2.6528  -2.5099
 HJ4  H32  H  HCH3  0   0.234   0.1087  -3.2670  -0.8949
 HJ4  H33  H  HCH2  0   0.230   1.0581  -0.6672  -3.6675
 HJ4  H34  H  HCH2  0   0.241   2.3729   0.4634  -3.4130
 HJ4  H35  H  HCH3  0   0.232   7.0678  -0.0616  -0.4712
 HJ4  H36  H  HCH3  0   0.233   7.6251   0.3162   1.1614
 HJ4  H37  H  HCH3  0   0.233   7.0664  -1.3137   0.7756
 HJ4  H38  H  HCH3  0   0.232   5.4026  -1.1858   2.7129
 HJ4  H39  H  HCH3  0   0.232   5.9629   0.4462   3.0871
 HJ4  H40  H  HCH3  0   0.232   4.2457   0.1457   2.7974
 HJ4  H41  H  HOH1  0   0.449   3.5899  -3.6203  -1.1590

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
 HJ4  O1   C2   double    1.220  0.020  1.220
 HJ4  C36  C2   single    1.456  0.020  1.456
 HJ4  C36  C35  double    1.351  0.020  1.351
 HJ4  C2   C3   single    1.505  0.020  1.505
 HJ4  C34  C35  single    1.493  0.020  1.493
 HJ4  C34  C33  single    1.517  0.020  1.517
 HJ4  C35  C5   single    1.464  0.020  1.464
 HJ4  C33  C32  single    1.522  0.020  1.522
 HJ4  C3   C4   single    1.524  0.020  1.524
 HJ4  C5   C4   single    1.506  0.020  1.506
 HJ4  C5   C6   double    1.351  0.020  1.351
 HJ4  C30  C27  single    1.534  0.020  1.534
 HJ4  C32  C6   single    1.518  0.020  1.518
 HJ4  C32  C21  single    1.521  0.020  1.521
 HJ4  C6   C7   single    1.517  0.020  1.517
 HJ4  C22  C21  single    1.529  0.020  1.529
 HJ4  C22  C23  single    1.545  0.020  1.545
 HJ4  C29  C27  single    1.534  0.020  1.534
 HJ4  C21  C19  single    1.528  0.020  1.528
 HJ4  C27  C26  single    1.467  0.020  1.467
 HJ4  C27  C28  single    1.533  0.020  1.533
 HJ4  C26  C25  triple    1.205  0.020  1.205
 HJ4  C23  C24  single    1.558  0.020  1.558
 HJ4  C7   C18  single    1.546  0.020  1.546
 HJ4  C7   C9   single    1.526  0.020  1.526
 HJ4  C25  C24  single    1.471  0.020  1.471
 HJ4  C19  C18  single    1.521  0.020  1.521
 HJ4  C19  C24  single    1.555  0.020  1.555
 HJ4  C19  C20  single    1.535  0.020  1.535
 HJ4  C24  O31  single    1.408  0.020  1.408
 HJ4  C17  C9   aromatic  1.390  0.020  1.390
 HJ4  C17  C16  aromatic  1.387  0.020  1.387
 HJ4  C9   C10  aromatic  1.394  0.020  1.394
 HJ4  C16  C12  aromatic  1.404  0.020  1.404
 HJ4  C10  C11  aromatic  1.383  0.020  1.383
 HJ4  C12  C11  aromatic  1.407  0.020  1.407
 HJ4  C12  N13  single    1.375  0.020  1.375
 HJ4  N13  C15  single    1.444  0.020  1.444
 HJ4  N13  C14  single    1.444  0.020  1.444
 HJ4  C3   H1   single    0.970  0.020  1.090
 HJ4  C3   H2   single    0.970  0.020  1.090
 HJ4  C4   H3   single    0.970  0.020  1.090
 HJ4  C4   H4   single    0.970  0.020  1.090
 HJ4  C7   H5   single    0.970  0.020  1.090
 HJ4  C11  H6   single    0.930  0.020  1.080
 HJ4  C15  H7   single    0.970  0.020  1.090
 HJ4  C15  H8   single    0.970  0.020  1.090
 HJ4  C15  H9   single    0.970  0.020  1.090
 HJ4  C16  H10  single    0.930  0.020  1.080
 HJ4  C17  H11  single    0.930  0.020  1.080
 HJ4  C18  H12  single    0.970  0.020  1.090
 HJ4  C18  H13  single    0.970  0.020  1.090
 HJ4  C21  H14  single    0.970  0.020  1.090
 HJ4  C23  H15  single    0.970  0.020  1.090
 HJ4  C23  H16  single    0.970  0.020  1.090
 HJ4  C30  H17  single    0.970  0.020  1.090
 HJ4  C30  H18  single    0.970  0.020  1.090
 HJ4  C30  H19  single    0.970  0.020  1.090
 HJ4  C32  H20  single    0.970  0.020  1.090
 HJ4  C33  H21  single    0.970  0.020  1.090
 HJ4  C33  H22  single    0.970  0.020  1.090
 HJ4  C34  H23  single    0.970  0.020  1.090
 HJ4  C34  H24  single    0.970  0.020  1.090
 HJ4  C36  H25  single    0.930  0.020  1.080
 HJ4  C10  H26  single    0.930  0.020  1.080
 HJ4  C14  H27  single    0.970  0.020  1.090
 HJ4  C14  H28  single    0.970  0.020  1.090
 HJ4  C14  H29  single    0.970  0.020  1.090
 HJ4  C20  H30  single    0.970  0.020  1.090
 HJ4  C20  H31  single    0.970  0.020  1.090
 HJ4  C20  H32  single    0.970  0.020  1.090
 HJ4  C22  H33  single    0.970  0.020  1.090
 HJ4  C22  H34  single    0.970  0.020  1.090
 HJ4  C28  H35  single    0.970  0.020  1.090
 HJ4  C28  H36  single    0.970  0.020  1.090
 HJ4  C28  H37  single    0.970  0.020  1.090
 HJ4  C29  H38  single    0.970  0.020  1.090
 HJ4  C29  H39  single    0.970  0.020  1.090
 HJ4  C29  H40  single    0.970  0.020  1.090
 HJ4  O31  H41  single    0.850  0.020  0.980

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
 HJ4  O1   C2   C36  121.86  3.000
 HJ4  C36  C2   C3   115.87  3.000
 HJ4  O1   C2   C3   122.20  3.000
 HJ4  H2   C3   H1   106.86  3.000
 HJ4  H2   C3   C4   111.06  3.000
 HJ4  H1   C3   C4   109.53  3.000
 HJ4  H2   C3   C2   109.78  3.000
 HJ4  H1   C3   C2   107.22  3.000
 HJ4  C4   C3   C2   112.17  3.000
 HJ4  H4   C4   H3   106.32  3.000
 HJ4  H4   C4   C5   108.63  3.000
 HJ4  H3   C4   C5   112.32  3.000
 HJ4  H4   C4   C3   109.10  3.000
 HJ4  H3   C4   C3   108.75  3.000
 HJ4  C5   C4   C3   111.55  3.000
 HJ4  C35  C5   C6   120.93  3.000
 HJ4  C6   C5   C4   124.87  3.000
 HJ4  C35  C5   C4   113.98  3.000
 HJ4  C32  C6   C7   116.36  3.000
 HJ4  C7   C6   C5   121.50  3.000
 HJ4  C32  C6   C5   122.09  3.000
 HJ4  H5   C7   C9   105.36  3.000
 HJ4  H5   C7   C18  104.29  3.000
 HJ4  C9   C7   C18  114.61  3.000
 HJ4  H5   C7   C6   107.94  3.000
 HJ4  C9   C7   C6   111.34  3.000
 HJ4  C18  C7   C6   112.55  3.000
 HJ4  H6   C11  C10  118.06  3.000
 HJ4  H6   C11  C12  120.72  3.000
 HJ4  C10  C11  C12  121.22  3.000
 HJ4  C16  C12  N13  121.87  3.000
 HJ4  N13  C12  C11  121.73  3.000
 HJ4  C16  C12  C11  116.40  3.000
 HJ4  C14  N13  C15  117.85  3.000
 HJ4  C14  N13  C12  118.99  3.000
 HJ4  C15  N13  C12  119.18  3.000
 HJ4  H9   C15  H8   107.90  3.000
 HJ4  H9   C15  H7   107.77  3.000
 HJ4  H8   C15  H7   107.04  3.000
 HJ4  H9   C15  N13  113.23  3.000
 HJ4  H8   C15  N13  109.17  3.000
 HJ4  H7   C15  N13  111.49  3.000
 HJ4  H10  C16  C17  117.82  3.000
 HJ4  H10  C16  C12  120.88  3.000
 HJ4  C17  C16  C12  121.31  3.000
 HJ4  H11  C17  C9   120.21  3.000
 HJ4  H11  C17  C16  117.39  3.000
 HJ4  C9   C17  C16  122.40  3.000
 HJ4  H13  C18  H12  106.01  3.000
 HJ4  H13  C18  C19  111.26  3.000
 HJ4  H12  C18  C19  108.81  3.000
 HJ4  H13  C18  C7   109.98  3.000
 HJ4  H12  C18  C7   106.90  3.000
 HJ4  C19  C18  C7   113.50  3.000
 HJ4  C20  C19  C24  108.51  3.000
 HJ4  C20  C19  C21  112.99  3.000
 HJ4  C24  C19  C21   99.69  3.000
 HJ4  C20  C19  C18  110.96  3.000
 HJ4  C24  C19  C18  116.24  3.000
 HJ4  C21  C19  C18  108.09  3.000
 HJ4  H14  C21  C22  107.20  3.000
 HJ4  H14  C21  C32  105.99  3.000
 HJ4  C22  C21  C32  118.28  3.000
 HJ4  H14  C21  C19  106.71  3.000
 HJ4  C22  C21  C19  104.26  3.000
 HJ4  C32  C21  C19  113.75  3.000
 HJ4  H16  C23  H15  106.97  3.000
 HJ4  H16  C23  C22  111.32  3.000
 HJ4  H15  C23  C22  112.25  3.000
 HJ4  H16  C23  C24  108.88  3.000
 HJ4  H15  C23  C24  111.12  3.000
 HJ4  C22  C23  C24  106.31  3.000
 HJ4  O31  C24  C25  109.67  3.000
 HJ4  O31  C24  C23  113.98  3.000
 HJ4  C25  C24  C23  109.39  3.000
 HJ4  O31  C24  C19  110.20  3.000
 HJ4  C25  C24  C19  111.08  3.000
 HJ4  C23  C24  C19  102.35  3.000
 HJ4  C29  C27  C28  109.92  3.000
 HJ4  C28  C27  C26  109.68  3.000
 HJ4  C29  C27  C26  109.06  3.000
 HJ4  C28  C27  C30  109.89  3.000
 HJ4  C26  C27  C30  108.41  3.000
 HJ4  C29  C27  C30  109.85  3.000
 HJ4  H19  C30  H18  108.09  3.000
 HJ4  H19  C30  H17  108.06  3.000
 HJ4  H18  C30  H17  108.18  3.000
 HJ4  H19  C30  C27  111.12  3.000
 HJ4  H18  C30  C27  110.13  3.000
 HJ4  H17  C30  C27  111.16  3.000
 HJ4  H20  C32  C33  107.69  3.000
 HJ4  H20  C32  C21  108.60  3.000
 HJ4  C33  C32  C21  110.57  3.000
 HJ4  H20  C32  C6   107.85  3.000
 HJ4  C21  C32  C6   109.15  3.000
 HJ4  C33  C32  C6   112.87  3.000
 HJ4  H22  C33  H21  106.92  3.000
 HJ4  H22  C33  C34  110.30  3.000
 HJ4  H21  C33  C34  109.41  3.000
 HJ4  H22  C33  C32  109.86  3.000
 HJ4  H21  C33  C32  109.56  3.000
 HJ4  C34  C33  C32  110.71  3.000
 HJ4  H24  C34  H23  106.97  3.000
 HJ4  H24  C34  C35  109.00  3.000
 HJ4  H23  C34  C35  110.80  3.000
 HJ4  H24  C34  C33  109.44  3.000
 HJ4  H23  C34  C33  111.64  3.000
 HJ4  C35  C34  C33  108.94  3.000
 HJ4  C36  C35  C34  120.93  3.000
 HJ4  C34  C35  C5   116.93  3.000
 HJ4  C36  C35  C5   122.11  3.000
 HJ4  H25  C36  C35  119.75  3.000
 HJ4  H25  C36  C2   117.19  3.000
 HJ4  C35  C36  C2   123.00  3.000
 HJ4  C10  C9   C17  116.17  3.000
 HJ4  C10  C9   C7   120.24  3.000
 HJ4  C17  C9   C7   123.53  3.000
 HJ4  H26  C10  C9   119.86  3.000
 HJ4  H26  C10  C11  117.64  3.000
 HJ4  C9   C10  C11  122.50  3.000
 HJ4  H29  C14  H28  107.03  3.000
 HJ4  H29  C14  H27  107.80  3.000
 HJ4  H28  C14  H27  107.95  3.000
 HJ4  H29  C14  N13  111.49  3.000
 HJ4  H28  C14  N13  109.22  3.000
 HJ4  H27  C14  N13  113.11  3.000
 HJ4  H32  C20  H31  107.57  3.000
 HJ4  H32  C20  H30  106.45  3.000
 HJ4  H31  C20  H30  107.30  3.000
 HJ4  H32  C20  C19  110.48  3.000
 HJ4  H31  C20  C19  112.90  3.000
 HJ4  H30  C20  C19  111.83  3.000
 HJ4  H34  C22  H33  106.81  3.000
 HJ4  H34  C22  C23  112.21  3.000
 HJ4  H33  C22  C23  111.06  3.000
 HJ4  H34  C22  C21  112.02  3.000
 HJ4  H33  C22  C21  110.73  3.000
 HJ4  C23  C22  C21  104.09  3.000
 HJ4  C26  C25  C24  180.00  3.000
 HJ4  C25  C26  C27  180.00  3.000
 HJ4  H37  C28  H36  108.04  3.000
 HJ4  H37  C28  H35  108.22  3.000
 HJ4  H36  C28  H35  108.07  3.000
 HJ4  H37  C28  C27  111.17  3.000
 HJ4  H36  C28  C27  110.07  3.000
 HJ4  H35  C28  C27  111.16  3.000
 HJ4  H40  C29  H39  108.14  3.000
 HJ4  H40  C29  H38  108.10  3.000
 HJ4  H39  C29  H38  108.03  3.000
 HJ4  H40  C29  C27  111.12  3.000
 HJ4  H39  C29  C27  110.18  3.000
 HJ4  H38  C29  C27  111.15  3.000
 HJ4  H41  O31  C24  108.61  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
 HJ4  CONST_01  C17  C9   C10  C11     0.00   0.0  0
 HJ4  CONST_02  C17  C16  C12  C11     0.00   0.0  0
 HJ4  CONST_03  C9   C17  C16  C12     0.00   0.0  0
 HJ4  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 HJ4  CONST_05  C10  C9   C17  C16     0.00   0.0  0
 HJ4  CONST_06  C10  C11  C12  C16     0.00   0.0  0
 HJ4  CONST_07  C16  C17  C9   C7    180.00   0.0  0
 HJ4  CONST_08  C11  C10  C9   C7    180.00   0.0  0
 HJ4  CONST_09  C17  C16  C12  N13   180.00   0.0  0
 HJ4  CONST_10  C10  C11  C12  N13   180.00   0.0  0
 HJ4  CONST_11  H11  C17  C9   C7      0.00   0.0  0
 HJ4  CONST_12  H26  C10  C9   C7      0.00   0.0  0
 HJ4  CONST_13  H10  C16  C12  C11   180.00   0.0  0
 HJ4  CONST_14  H6   C11  C12  C16   180.00   0.0  0
 HJ4  CONST_15  C15  N13  C12  C11     0.00   0.0  0
 HJ4  CONST_16  C14  N13  C12  C11   180.00   0.0  0
 HJ4  CONST_17  C16  C12  N13  C15   180.00   0.0  0
 HJ4  CONST_18  C14  N13  C12  C16     0.00   0.0  0
 HJ4  Var_01    C34  C35  C36  C2   -175.81  30.0  1
 HJ4  Var_02    C5   C4   C3   C2     53.10  30.0  1
 HJ4  Var_03    C35  C36  C2   C3      3.00  30.0  1
 HJ4  Var_04    C35  C5   C4   C3    -44.39  30.0  1
 HJ4  Var_05    C36  C2   C3   C4    -32.68  30.0  1
 HJ4  Var_06    C36  C35  C5   C4     15.26  30.0  1
 HJ4  Var_07    C32  C6   C5   C4    179.87  30.0  1
 HJ4  Var_08    C33  C34  C35  C5    -44.87  30.0  1
 HJ4  Var_09    C24  C23  C22  C21     3.93  30.0  1
 HJ4  Var_10    C35  C34  C33  C32    60.36  30.0  1
 HJ4  Var_11    H7   C15  N13  C12    60.74  30.0  3
 HJ4  Var_12    H27  C14  N13  C12    61.28  30.0  3
 HJ4  Var_13    C29  C27  C26  C25    71.41  30.0  2
 HJ4  Var_14    H38  C29  C27  C30   179.95  30.0  3
 HJ4  Var_15    H35  C28  C27  C30   -59.06  30.0  3
 HJ4  Var_16    H17  C30  C27  C26    59.29  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
 HJ4  chir_01  C7   C6   C18  C9   positiv
 HJ4  chir_02  C19  C18  C24  C21  positiv
 HJ4  chir_03  C21  C19  C22  C32  negativ
 HJ4  chir_04  C24  C23  C25  C19  negativ
 HJ4  chir_05  C32  C21  C6   C33  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
 HJ4  plan-1  C7   0.020
 HJ4  plan-1  C11  0.020
 HJ4  plan-1  C12  0.020
 HJ4  plan-1  N13  0.020
 HJ4  plan-1  C16  0.020
 HJ4  plan-1  C17  0.020
 HJ4  plan-1  C9   0.020
 HJ4  plan-1  C10  0.020
 HJ4  plan-1  H6   0.020
 HJ4  plan-1  H10  0.020
 HJ4  plan-1  H11  0.020
 HJ4  plan-1  H26  0.020
 HJ4  plan-2  C12  0.020
 HJ4  plan-2  N13  0.020
 HJ4  plan-2  C15  0.020
 HJ4  plan-2  C14  0.020
 HJ4  plan-3  C2   0.020
 HJ4  plan-3  C3   0.020
 HJ4  plan-3  C36  0.020
 HJ4  plan-3  O1   0.020

