# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 04:39:01 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
#
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
 HYK  HYK  1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea  ligand  82  43  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HYK
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
 HYK  N1   N  NR5   0  -0.445   5.4005  -0.0507   0.0219
 HYK  N3   N  NH1   0  -0.684   0.9047  -0.9982   0.4293
 HYK  C4   C  CR16  0  -0.277   4.1850   1.6387  -1.2380
 HYK  C5   C  CR16  0  -0.291   3.9793   2.9697  -1.5658
 HYK  C6   C  CR6   0   0.097   4.7600   3.9819  -1.0117
 HYK  C7   C  CR16  0  -0.299   5.7614   3.6166  -0.1147
 HYK  C8   C  CR16  0  -0.261   5.9668   2.2920   0.2388
 HYK  C10  C  CT    0  -0.188   7.7396  -2.7139   0.4653
 HYK  C13  C  CH3   0  -0.638   9.0337  -1.9425   0.2082
 HYK  C15  C  CR16  0  -0.130  -0.3269  -1.7173   0.2016
 HYK  C17  C  C     0  -0.471  -2.5118  -2.3964   1.2139
 HYK  C20  C  CR66  0   0.084  -1.1453  -1.0705  -0.9053
 HYK  C21  C  CR16  0  -0.290  -0.4927  -0.6631  -2.0680
 HYK  C22  C  CR16  0  -0.253  -1.1893  -0.1237  -3.1351
 HYK  C24  C  CR16  0  -0.310  -3.2292  -0.3912  -1.9043
 HYK  C26  C  CR16  0  -0.106  -5.6680   0.2585   0.3951
 HYK  C28  C  CR5   0   0.452  -7.1947   2.2117   0.6551
 HYK  C9   C  CH3   0  -0.722   4.5150   5.4205  -1.3580
 HYK  C3   C  CR6   0   0.285   5.1743   1.2988  -0.3216
 HYK  N    N  N     0  -0.318   6.6521  -0.5401   0.0302
 HYK  C2   C  CR5   0   0.352   6.5427  -1.8036   0.3784
 HYK  C12  C  CH3   0  -0.633   7.5973  -3.8204  -0.5868
 HYK  C11  C  CH3   0  -0.635   7.7943  -3.3453   1.8614
 HYK  C1   C  CR15  0  -0.544   5.1955  -2.1469   0.6281
 HYK  C    C  CR5   0   0.636   4.4935  -0.9887   0.3988
 HYK  N2   N  NH1   0  -0.800   3.1586  -0.6655   0.5347
 HYK  C14  C  C     0   0.739   2.1319  -1.5415   0.2610
 HYK  O1   O  O     0  -0.509   2.3324  -2.6884  -0.1023
 HYK  C16  C  C     0  -0.461  -1.1125  -1.8789   1.4975
 HYK  C18  C  CR16  0  -0.023  -3.2710  -1.3373   0.4395
 HYK  O    O  O2    0  -0.482  -4.5640  -1.8556   0.1355
 HYK  C25  C  CR6   0   0.299  -5.6618  -1.0956   0.2867
 HYK  C33  C  CR16  0  -0.254  -6.8978  -1.8203   0.3040
 HYK  C32  C  CR16  0  -0.344  -8.0830  -1.1781   0.4355
 HYK  C27  C  CR56  0   0.451  -8.0838   0.2320   0.5561
 HYK  N5   N  N     0  -0.355  -9.0590   1.1034   0.6969
 HYK  N6   N  N     0  -0.328  -8.4939   2.3216   0.7567
 HYK  C31  C  CH3   0  -0.649  -5.6983   3.5466  -0.8124
 HYK  C30  C  CH3   0  -0.643  -6.7524   4.5929   1.2200
 HYK  N4   N  N     0  -0.556  -6.8819   0.8907   0.5279
 HYK  C19  C  CR66  0   0.065  -2.5343  -0.9285  -0.8195
 HYK  C23  C  CR16  0  -0.251  -2.5684   0.0098  -3.0530
 HYK  H1   H  HNH1  0   0.399   0.8221  -0.0401   0.7325
 HYK  H2   H  HCR6  0   0.273   3.5879   0.8726  -1.7149
 HYK  H3   H  HCR6  0   0.256   3.2046   3.2174  -2.2814
 HYK  H4   H  HCR6  0   0.256   6.3921   4.3804   0.3238
 HYK  H5   H  HCR6  0   0.268   6.7461   2.0321   0.9429
 HYK  H6   H  HCH3  0   0.225   9.1837  -1.1493   0.9415
 HYK  H7   H  HCH3  0   0.226   9.8863  -2.6213   0.2688
 HYK  H8   H  HCH3  0   0.226   9.0412  -1.4875  -0.7827
 HYK  H9   H  HCR6  0   0.280  -0.0453  -2.7131  -0.1485
 HYK  H10  H  H     0   0.246  -2.4671  -3.3248   0.6365
 HYK  H11  H  H     0   0.262  -3.0357  -2.6140   2.1461
 HYK  H12  H  HCR6  0   0.249   0.5822  -0.7745  -2.1417
 HYK  H13  H  HCR6  0   0.258  -0.6605   0.1870  -4.0266
 HYK  H14  H  HCR6  0   0.255  -4.3050  -0.2821  -1.8679
 HYK  H15  H  HCR6  0   0.315  -4.7940   0.8915   0.3821
 HYK  H16  H  HCH3  0   0.252   3.6869   5.8251  -0.7727
 HYK  H17  H  HCH3  0   0.246   5.3896   6.0363  -1.1524
 HYK  H18  H  HCH3  0   0.247   4.2544   5.5405  -2.4094
 HYK  H19  H  HCH3  0   0.228   7.5619  -3.4028  -1.5946
 HYK  H20  H  HCH3  0   0.227   8.4495  -4.5004  -0.5345
 HYK  H21  H  HCH3  0   0.229   6.6917  -4.4106  -0.4366
 HYK  H22  H  HCH3  0   0.228   6.8946  -3.9226   2.0813
 HYK  H23  H  HCH3  0   0.228   8.6465  -4.0240   1.9387
 HYK  H24  H  HCH3  0   0.228   7.9014  -2.5836   2.6358
 HYK  H25  H  HCR5  0   0.265   4.8000  -3.0947   0.9480
 HYK  H26  H  HNH1  0   0.417   2.9373   0.2741   0.8313
 HYK  H27  H  H     0   0.261  -0.5759  -2.5600   2.1592
 HYK  H28  H  H     0   0.237  -1.1738  -0.9164   2.0162
 HYK  H29  H  HCR6  0   0.253  -3.3745  -0.4647   1.0967
 HYK  H30  H  HCR6  0   0.290  -6.8634  -2.8979   0.2132
 HYK  H31  H  HCR6  0   0.292  -9.0210  -1.7140   0.4537
 HYK  H32  H  HCH1  0   0.262  -5.3298   2.9973   1.2290
 HYK  H33  H  HCH3  0   0.244  -4.9040   4.2932  -0.8223
 HYK  H34  H  HCH3  0   0.229  -5.3016   2.6415  -1.2744
 HYK  H35  H  HCH3  0   0.235  -6.5149   3.9095  -1.4380
 HYK  H36  H  HCH3  0   0.238  -7.0774   4.4493   2.2499
 HYK  H37  H  HCH3  0   0.237  -5.9894   5.3708   1.2129
 HYK  H38  H  HCH3  0   0.228  -7.6044   4.9520   0.6431
 HYK  H39  H  HCR6  0   0.259  -3.1293   0.4222  -3.8813
 HYK  C29  C  CH1   0  -0.365  -6.1869   3.3106   0.6214

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
 HYK  C13  C10  single    1.528  0.020  1.528
 HYK  C11  C10  single    1.533  0.020  1.533
 HYK  C7   C8   aromatic  1.386  0.020  1.386
 HYK  C7   C6   aromatic  1.393  0.020  1.393
 HYK  C8   C3   aromatic  1.389  0.020  1.389
 HYK  C10  C2   single    1.506  0.020  1.506
 HYK  C10  C12  single    1.534  0.020  1.534
 HYK  N    C2   aromatic  1.315  0.020  1.315
 HYK  N    N1   aromatic  1.344  0.020  1.344
 HYK  C2   C1   aromatic  1.413  0.020  1.413
 HYK  C9   C6   single    1.500  0.020  1.500
 HYK  C6   C5   aromatic  1.393  0.020  1.393
 HYK  C3   N1   single    1.411  0.020  1.411
 HYK  C3   C4   aromatic  1.391  0.020  1.391
 HYK  N1   C    aromatic  1.358  0.020  1.358
 HYK  C1   C    aromatic  1.374  0.020  1.374
 HYK  C    N2   single    1.380  0.020  1.380
 HYK  C5   C4   aromatic  1.386  0.020  1.386
 HYK  N2   C14  single    1.377  0.020  1.377
 HYK  C14  O1   double    1.220  0.020  1.220
 HYK  C14  N3   single    1.353  0.020  1.353
 HYK  N3   C15  single    1.444  0.020  1.444
 HYK  C21  C22  aromatic  1.384  0.020  1.384
 HYK  C21  C20  aromatic  1.394  0.020  1.394
 HYK  C22  C23  aromatic  1.388  0.020  1.388
 HYK  C15  C20  single    1.521  0.020  1.521
 HYK  C15  C16  single    1.524  0.020  1.524
 HYK  C20  C19  aromatic  1.399  0.020  1.399
 HYK  C23  C24  aromatic  1.384  0.020  1.384
 HYK  C16  C17  single    1.519  0.020  1.519
 HYK  C19  C24  aromatic  1.396  0.020  1.396
 HYK  C19  C18  single    1.515  0.020  1.515
 HYK  C17  C18  single    1.516  0.020  1.516
 HYK  C18  O    single    1.426  0.020  1.426
 HYK  C33  C32  aromatic  1.354  0.020  1.354
 HYK  C33  C25  aromatic  1.433  0.020  1.433
 HYK  C32  C27  aromatic  1.415  0.020  1.415
 HYK  O    C25  single    1.344  0.020  1.344
 HYK  C25  C26  aromatic  1.358  0.020  1.358
 HYK  C27  N5   aromatic  1.315  0.020  1.315
 HYK  C27  N4   aromatic  1.371  0.020  1.371
 HYK  N5   N6   aromatic  1.344  0.020  1.344
 HYK  C26  N4   aromatic  1.375  0.020  1.375
 HYK  N4   C28  aromatic  1.363  0.020  1.363
 HYK  N6   C28  aromatic  1.308  0.020  1.308
 HYK  C28  C29  single    1.491  0.020  1.491
 HYK  C31  C29  single    1.533  0.020  1.533
 HYK  C29  C30  single    1.524  0.020  1.524
 HYK  N3   H1   single    0.860  0.020  1.020
 HYK  C4   H2   single    0.930  0.020  1.080
 HYK  C5   H3   single    0.930  0.020  1.080
 HYK  C7   H4   single    0.930  0.020  1.080
 HYK  C8   H5   single    0.930  0.020  1.080
 HYK  C13  H6   single    0.970  0.020  1.090
 HYK  C13  H7   single    0.970  0.020  1.090
 HYK  C13  H8   single    0.970  0.020  1.090
 HYK  C15  H9   single    0.970  0.020  1.090
 HYK  C17  H10  single    0.970  0.020  1.090
 HYK  C17  H11  single    0.970  0.020  1.090
 HYK  C21  H12  single    0.930  0.020  1.080
 HYK  C22  H13  single    0.930  0.020  1.080
 HYK  C24  H14  single    0.930  0.020  1.080
 HYK  C26  H15  single    0.930  0.020  1.080
 HYK  C9   H16  single    0.970  0.020  1.090
 HYK  C9   H17  single    0.970  0.020  1.090
 HYK  C9   H18  single    0.970  0.020  1.090
 HYK  C12  H19  single    0.970  0.020  1.090
 HYK  C12  H20  single    0.970  0.020  1.090
 HYK  C12  H21  single    0.970  0.020  1.090
 HYK  C11  H22  single    0.970  0.020  1.090
 HYK  C11  H23  single    0.970  0.020  1.090
 HYK  C11  H24  single    0.970  0.020  1.090
 HYK  C1   H25  single    0.930  0.020  1.080
 HYK  N2   H26  single    0.860  0.020  1.020
 HYK  C16  H27  single    0.970  0.020  1.090
 HYK  C16  H28  single    0.970  0.020  1.090
 HYK  C18  H29  single    0.970  0.020  1.090
 HYK  C33  H30  single    0.930  0.020  1.080
 HYK  C32  H31  single    0.930  0.020  1.080
 HYK  C29  H32  single    0.970  0.020  1.090
 HYK  C31  H33  single    0.970  0.020  1.090
 HYK  C31  H34  single    0.970  0.020  1.090
 HYK  C31  H35  single    0.970  0.020  1.090
 HYK  C30  H36  single    0.970  0.020  1.090
 HYK  C30  H37  single    0.970  0.020  1.090
 HYK  C30  H38  single    0.970  0.020  1.090
 HYK  C23  H39  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
 HYK  C    N1   N    111.64  3.000
 HYK  C    N1   C3   128.40  3.000
 HYK  N    N1   C3   119.94  3.000
 HYK  H1   N3   C14  119.57  3.000
 HYK  H1   N3   C15  116.78  3.000
 HYK  C14  N3   C15  123.65  3.000
 HYK  H2   C4   C3   120.66  3.000
 HYK  H2   C4   C5   119.59  3.000
 HYK  C3   C4   C5   119.74  3.000
 HYK  H3   C5   C6   119.82  3.000
 HYK  H3   C5   C4   118.81  3.000
 HYK  C6   C5   C4   121.36  3.000
 HYK  C9   C6   C7   121.17  3.000
 HYK  C9   C6   C5   120.90  3.000
 HYK  C7   C6   C5   117.93  3.000
 HYK  H4   C7   C8   118.96  3.000
 HYK  H4   C7   C6   119.62  3.000
 HYK  C8   C7   C6   121.42  3.000
 HYK  H5   C8   C3   120.12  3.000
 HYK  H5   C8   C7   120.15  3.000
 HYK  C3   C8   C7   119.73  3.000
 HYK  C11  C10  C12  109.32  3.000
 HYK  C12  C10  C2   108.83  3.000
 HYK  C11  C10  C2   109.26  3.000
 HYK  C12  C10  C13  109.11  3.000
 HYK  C2   C10  C13  110.98  3.000
 HYK  C11  C10  C13  109.32  3.000
 HYK  H8   C13  H7   107.73  3.000
 HYK  H8   C13  H6   107.85  3.000
 HYK  H7   C13  H6   107.91  3.000
 HYK  H8   C13  C10  111.67  3.000
 HYK  H7   C13  C10  109.77  3.000
 HYK  H6   C13  C10  111.74  3.000
 HYK  H9   C15  C16  107.98  3.000
 HYK  H9   C15  C20  107.04  3.000
 HYK  C16  C15  C20  112.74  3.000
 HYK  H9   C15  N3   106.53  3.000
 HYK  C16  C15  N3   111.00  3.000
 HYK  C20  C15  N3   111.21  3.000
 HYK  H11  C17  H10  107.53  3.000
 HYK  H11  C17  C18  109.58  3.000
 HYK  H10  C17  C18  110.10  3.000
 HYK  H11  C17  C16  110.54  3.000
 HYK  H10  C17  C16  110.49  3.000
 HYK  C18  C17  C16  108.59  3.000
 HYK  C19  C20  C21  119.09  3.000
 HYK  C19  C20  C15  122.19  3.000
 HYK  C21  C20  C15  118.65  3.000
 HYK  H12  C21  C22  119.16  3.000
 HYK  H12  C21  C20  119.42  3.000
 HYK  C22  C21  C20  121.42  3.000
 HYK  H13  C22  C23  120.44  3.000
 HYK  H13  C22  C21  120.08  3.000
 HYK  C23  C22  C21  119.48  3.000
 HYK  H14  C24  C23  118.25  3.000
 HYK  H14  C24  C19  120.51  3.000
 HYK  C23  C24  C19  121.24  3.000
 HYK  H15  C26  N4   116.52  3.000
 HYK  H15  C26  C25  125.45  3.000
 HYK  N4   C26  C25  118.03  3.000
 HYK  N4   C28  C29  123.82  3.000
 HYK  C29  C28  N6   127.67  3.000
 HYK  N4   C28  N6   108.46  3.000
 HYK  H18  C9   H17  108.17  3.000
 HYK  H18  C9   H16  107.16  3.000
 HYK  H17  C9   H16  107.36  3.000
 HYK  H18  C9   C6   111.56  3.000
 HYK  H17  C9   C6   111.56  3.000
 HYK  H16  C9   C6   110.83  3.000
 HYK  C8   C3   C4   119.81  3.000
 HYK  C4   C3   N1   120.55  3.000
 HYK  C8   C3   N1   119.63  3.000
 HYK  C2   N    N1   105.90  3.000
 HYK  C1   C2   N    111.07  3.000
 HYK  C1   C2   C10  126.93  3.000
 HYK  N    C2   C10  121.99  3.000
 HYK  H21  C12  H20  107.72  3.000
 HYK  H21  C12  H19  107.88  3.000
 HYK  H20  C12  H19  107.94  3.000
 HYK  H21  C12  C10  111.89  3.000
 HYK  H20  C12  C10  110.14  3.000
 HYK  H19  C12  C10  111.13  3.000
 HYK  H24  C11  H23  107.87  3.000
 HYK  H24  C11  H22  107.88  3.000
 HYK  H23  C11  H22  107.47  3.000
 HYK  H24  C11  C10  111.24  3.000
 HYK  H23  C11  C10  110.38  3.000
 HYK  H22  C11  C10  111.83  3.000
 HYK  H25  C1   C    127.20  3.000
 HYK  H25  C1   C2   128.12  3.000
 HYK  C    C1   C2   104.66  3.000
 HYK  N2   C    C1   132.48  3.000
 HYK  N2   C    N1   120.76  3.000
 HYK  C1   C    N1   106.70  3.000
 HYK  H26  N2   C14  119.14  3.000
 HYK  H26  N2   C    117.31  3.000
 HYK  C14  N2   C    123.54  3.000
 HYK  O1   C14  N2   122.34  3.000
 HYK  O1   C14  N3   124.33  3.000
 HYK  N2   C14  N3   113.34  3.000
 HYK  H28  C16  H27  106.80  3.000
 HYK  H28  C16  C17  109.66  3.000
 HYK  H27  C16  C17  110.72  3.000
 HYK  H28  C16  C15  109.78  3.000
 HYK  H27  C16  C15  109.18  3.000
 HYK  C17  C16  C15  110.63  3.000
 HYK  H29  C18  C19  109.21  3.000
 HYK  H29  C18  O    109.35  3.000
 HYK  C19  C18  O    111.22  3.000
 HYK  H29  C18  C17  107.27  3.000
 HYK  O    C18  C17  108.01  3.000
 HYK  C19  C18  C17  111.68  3.000
 HYK  C25  O    C18  120.75  3.000
 HYK  C33  C25  O    114.83  3.000
 HYK  O    C25  C26  125.20  3.000
 HYK  C33  C25  C26  119.95  3.000
 HYK  H30  C33  C32  120.54  3.000
 HYK  H30  C33  C25  118.38  3.000
 HYK  C32  C33  C25  121.07  3.000
 HYK  H31  C32  C27  119.49  3.000
 HYK  H31  C32  C33  121.74  3.000
 HYK  C27  C32  C33  118.77  3.000
 HYK  N4   C27  N5   109.50  3.000
 HYK  N4   C27  C32  118.46  3.000
 HYK  N5   C27  C32  132.04  3.000
 HYK  N6   N5   C27  107.07  3.000
 HYK  N5   N6   C28  109.75  3.000
 HYK  H35  C31  H34  107.77  3.000
 HYK  H35  C31  H33  108.21  3.000
 HYK  H34  C31  H33  107.42  3.000
 HYK  H35  C31  C29  110.43  3.000
 HYK  H34  C31  C29  112.60  3.000
 HYK  H33  C31  C29  110.25  3.000
 HYK  H38  C30  H37  107.99  3.000
 HYK  H38  C30  H36  108.10  3.000
 HYK  H37  C30  H36  108.01  3.000
 HYK  H38  C30  C29  111.06  3.000
 HYK  H37  C30  C29  109.77  3.000
 HYK  H36  C30  C29  111.78  3.000
 HYK  C27  N4   C28  105.21  3.000
 HYK  C28  N4   C26  131.07  3.000
 HYK  C27  N4   C26  123.71  3.000
 HYK  C18  C19  C24  120.51  3.000
 HYK  C18  C19  C20  120.43  3.000
 HYK  C24  C19  C20  119.06  3.000
 HYK  H39  C23  C24  119.88  3.000
 HYK  H39  C23  C22  120.42  3.000
 HYK  C24  C23  C22  119.70  3.000
 HYK  H32  C29  C30  108.24  3.000
 HYK  H32  C29  C31  108.25  3.000
 HYK  C30  C29  C31  110.86  3.000
 HYK  H32  C29  C28  107.77  3.000
 HYK  C30  C29  C28  111.12  3.000
 HYK  C31  C29  C28  110.48  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
 HYK  CONST_01  C1   C2   N    N1      0.00   0.0  0
 HYK  CONST_02  C7   C8   C3   N1    180.00   0.0  0
 HYK  CONST_03  C5   C4   C3   N1    180.00   0.0  0
 HYK  CONST_04  C2   C1   C    N1      0.00   0.0  0
 HYK  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 HYK  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 HYK  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 HYK  CONST_10  C8   C3   C4   C5      0.00   0.0  0
 HYK  CONST_11  C3   C8   C7   C6      0.00   0.0  0
 HYK  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 HYK  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 HYK  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 HYK  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 HYK  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 HYK  CONST_19  C19  C20  C21  C22     0.00   0.0  0
 HYK  CONST_20  C19  C24  C23  C22     0.00   0.0  0
 HYK  CONST_21  C32  C33  C25  C26     0.00   0.0  0
 HYK  CONST_22  C32  C27  N4   C26     0.00   0.0  0
 HYK  CONST_23  N5   C27  N4   C26   180.00   0.0  0
 HYK  CONST_24  N6   C28  N4   C26   180.00   0.0  0
 HYK  CONST_25  C32  C27  N4   C28   180.00   0.0  0
 HYK  CONST_26  N5   C27  N4   C28     0.00   0.0  0
 HYK  CONST_27  C25  C26  N4   C28   180.00   0.0  0
 HYK  CONST_28  C27  N5   N6   C28     0.00   0.0  0
 HYK  CONST_29  C2   N    N1   C3    180.00   0.0  0
 HYK  CONST_30  C1   C    N1   C3    180.00   0.0  0
 HYK  CONST_31  C    C1   C2   N       0.00   0.0  0
 HYK  CONST_32  C1   C    N1   N       0.00   0.0  0
 HYK  CONST_33  C    N1   N    C2      0.00   0.0  0
 HYK  CONST_34  C27  C32  C33  C25     0.00   0.0  0
 HYK  CONST_35  C27  N4   C26  C25     0.00   0.0  0
 HYK  CONST_36  N5   C27  C32  C33   180.00   0.0  0
 HYK  CONST_37  N4   C27  C32  C33     0.00   0.0  0
 HYK  CONST_38  N4   C26  C25  C33     0.00   0.0  0
 HYK  CONST_39  N6   N5   C27  C32   180.00   0.0  0
 HYK  CONST_40  N6   C28  N4   C27     0.00   0.0  0
 HYK  CONST_41  N4   C28  N6   N5      0.00   0.0  0
 HYK  CONST_42  N4   C27  N5   N6      0.00   0.0  0
 HYK  CONST_43  C10  C2   N    N1    180.00   0.0  0
 HYK  CONST_44  C9   C6   C5   C4    180.00   0.0  0
 HYK  CONST_45  C9   C6   C7   C8    180.00   0.0  0
 HYK  CONST_46  C    C1   C2   C10   180.00   0.0  0
 HYK  CONST_47  C29  C28  N4   C26     0.00   0.0  0
 HYK  CONST_48  N2   C    N1   C3      0.00   0.0  0
 HYK  CONST_49  N2   C    N1   N     180.00   0.0  0
 HYK  CONST_50  N2   C    C1   C2    180.00   0.0  0
 HYK  CONST_51  C32  C33  C25  O     180.00   0.0  0
 HYK  CONST_52  N4   C26  C25  O     180.00   0.0  0
 HYK  CONST_53  C29  C28  N4   C27   180.00   0.0  0
 HYK  CONST_54  C29  C28  N6   N5    180.00   0.0  0
 HYK  CONST_55  H5   C8   C3   N1      0.00   0.0  0
 HYK  CONST_56  H2   C4   C3   N1      0.00   0.0  0
 HYK  CONST_57  H25  C1   C    N1    180.00   0.0  0
 HYK  CONST_58  H4   C7   C6   C5    180.00   0.0  0
 HYK  CONST_59  H3   C5   C6   C7    180.00   0.0  0
 HYK  CONST_60  H12  C21  C20  C15     0.00   0.0  0
 HYK  CONST_61  H13  C22  C21  C20   180.00   0.0  0
 HYK  CONST_62  H14  C24  C19  C20   180.00   0.0  0
 HYK  CONST_63  H39  C23  C22  C21   180.00   0.0  0
 HYK  CONST_64  H30  C33  C25  C26   180.00   0.0  0
 HYK  CONST_65  H15  C26  N4   C28     0.00   0.0  0
 HYK  CONST_66  H31  C32  C33  C25   180.00   0.0  0
 HYK  CONST_70  O1   C14  N3   C15     0.00   0.0  0
 HYK  CONST_71  O1   C14  N2   C       0.00   0.0  0
 HYK  CONST_72  C    N2   C14  N3    180.00   0.0  0
 HYK  CONST_73  N2   C14  N3   C15   180.00   0.0  0
 HYK  CONST_74  H1   N3   C14  O1    180.00   0.0  0
 HYK  Var_01    C18  C17  C16  C15   -65.87  30.0  1
 HYK  Var_02    C33  C25  O    C18  -163.75  30.0  2
 HYK  Var_03    N    C2   C10  C13     4.36  30.0  2
 HYK  Var_04    C31  C29  C28  N6   -102.66  30.0  2
 HYK  Var_05    H16  C9   C6   C5     81.02  30.0  2
 HYK  Var_06    H33  C31  C29  C28  -175.40  30.0  3
 HYK  Var_07    H36  C30  C29  C28    58.41  30.0  3
 HYK  Var_08    H6   C13  C10  C2     60.72  30.0  3
 HYK  Var_09    H22  C11  C10  C2     59.38  30.0  3
 HYK  Var_10    H19  C12  C10  C2     61.10  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
 HYK  chir_01  C15  N3  C20  C16  positiv
 HYK  chir_02  C18  O   C17  C19  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
 HYK  plan-1  N1   0.020
 HYK  plan-1  C10  0.020
 HYK  plan-1  C3   0.020
 HYK  plan-1  N    0.020
 HYK  plan-1  C2   0.020
 HYK  plan-1  C1   0.020
 HYK  plan-1  C    0.020
 HYK  plan-1  N2   0.020
 HYK  plan-1  H25  0.020
 HYK  plan-2  N1   0.020
 HYK  plan-2  C4   0.020
 HYK  plan-2  C5   0.020
 HYK  plan-2  C6   0.020
 HYK  plan-2  C7   0.020
 HYK  plan-2  C8   0.020
 HYK  plan-2  C9   0.020
 HYK  plan-2  C3   0.020
 HYK  plan-2  H2   0.020
 HYK  plan-2  H3   0.020
 HYK  plan-2  H4   0.020
 HYK  plan-2  H5   0.020
 HYK  plan-3  C15  0.020
 HYK  plan-3  C20  0.020
 HYK  plan-3  C21  0.020
 HYK  plan-3  C22  0.020
 HYK  plan-3  C24  0.020
 HYK  plan-3  C18  0.020
 HYK  plan-3  C19  0.020
 HYK  plan-3  C23  0.020
 HYK  plan-3  H12  0.020
 HYK  plan-3  H13  0.020
 HYK  plan-3  H14  0.020
 HYK  plan-3  H39  0.020
 HYK  plan-4  C26  0.020
 HYK  plan-4  C28  0.020
 HYK  plan-4  O    0.020
 HYK  plan-4  C25  0.020
 HYK  plan-4  C33  0.020
 HYK  plan-4  C32  0.020
 HYK  plan-4  C27  0.020
 HYK  plan-4  N5   0.020
 HYK  plan-4  N6   0.020
 HYK  plan-4  N4   0.020
 HYK  plan-4  H15  0.020
 HYK  plan-4  H30  0.020
 HYK  plan-4  H31  0.020
 HYK  plan-4  C29  0.020
 HYK  plan-5  N3   0.020
 HYK  plan-5  C15  0.020
 HYK  plan-5  C    0.020
 HYK  plan-5  N2   0.020
 HYK  plan-5  C14  0.020
 HYK  plan-5  O1   0.020
 HYK  plan-5  H1   0.020
 HYK  plan-5  H26  0.020

