# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 06:17:39 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~{R})-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
 HYW  HYW  1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-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_HYW
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
 HYW  N1   N  NR5   0  -0.448    5.4130  -0.2193  -0.0731
 HYW  N3   N  NH1   0  -0.672    0.9678  -0.8359   1.0207
 HYW  C4   C  CR16  0  -0.281    4.1312   1.3518  -1.4143
 HYW  C5   C  CR16  0  -0.297    3.9413   2.6394  -1.8963
 HYW  C6   C  CR6   0   0.098    4.8196   3.6695  -1.5747
 HYW  C7   C  CR16  0  -0.294    5.9044   3.3715  -0.7494
 HYW  C8   C  CR16  0  -0.260    6.0970   2.0970  -0.2444
 HYW  C10  C  CT    0  -0.189    7.6662  -2.9375   0.4739
 HYW  C13  C  CH3   0  -0.634    7.9269  -3.2879   1.9437
 HYW  C15  C  CR16  0  -0.201   -0.3131  -1.5200   1.0207
 HYW  C17  C  C     0  -0.474   -1.7457   0.2072   2.1494
 HYW  C20  C  CR66  0   0.121   -1.0640  -1.1890  -0.2559
 HYW  C21  C  CR16  0  -0.292   -0.5775  -1.7021  -1.4581
 HYW  C22  C  CR16  0  -0.255   -1.1806  -1.3959  -2.6642
 HYW  C24  C  CR16  0  -0.308   -2.7782  -0.0395  -1.4925
 HYW  C26  C  CR16  0  -0.104   -5.5256   0.8156   0.4720
 HYW  C28  C  CR5   0   0.453   -7.9878   0.5249   0.1808
 HYW  C9   C  CH3   0  -0.721    4.6033   5.0646  -2.0821
 HYW  C3   C  CR6   0   0.283    5.2052   1.0828  -0.5753
 HYW  N    N  N     0  -0.318    6.6330  -0.7809  -0.1456
 HYW  C2   C  CR5   0   0.352    6.5118  -1.9736   0.3941
 HYW  C12  C  CH3   0  -0.638    8.9328  -2.3315  -0.1280
 HYW  C11  C  CH3   0  -0.634    7.2996  -4.2151  -0.2912
 HYW  C1   C  CR15  0  -0.546    5.1938  -2.1940   0.8530
 HYW  C    C  CR5   0   0.640    4.5198  -1.0382   0.5408
 HYW  N2   N  NH1   0  -0.798    3.2262  -0.6195   0.7736
 HYW  C14  C  C     0   0.746    2.1463  -1.4728   0.8320
 HYW  O1   O  O     0  -0.512    2.2657  -2.6826   0.7282
 HYW  C16  C  C     0  -0.455   -1.1186  -1.1729   2.2672
 HYW  C18  C  CR16  0  -0.028   -2.7616   0.1831   1.0236
 HYW  O    O  O2    0  -0.483   -3.2598   1.5077   0.8455
 HYW  C25  C  CR6   0   0.301   -4.5813   1.7432   0.7769
 HYW  C33  C  CR16  0  -0.253   -4.9646   3.1004   1.0304
 HYW  C32  C  CR16  0  -0.344   -6.2637   3.4791   0.9781
 HYW  C27  C  CR56  0   0.452   -7.2455   2.5051   0.6788
 HYW  N5   N  N     0  -0.355   -8.5533   2.5836   0.5659
 HYW  N6   N  N     0  -0.328   -8.9969   1.3534   0.2571
 HYW  C31  C  CH3   0  -0.650   -7.7416  -1.7581   1.1483
 HYW  C30  C  CH3   0  -0.643   -9.3843  -1.3290  -0.7066
 HYW  N4   N  N     0  -0.558   -6.8412   1.2157   0.4440
 HYW  C19  C  CR66  0   0.063   -2.1815  -0.3518  -0.2688
 HYW  C23  C  CR16  0  -0.251   -2.2861  -0.5540  -2.6795
 HYW  H1   H  HNH1  0   0.399    0.9445   0.1712   0.9815
 HYW  H2   H  HCR6  0   0.276    3.4517   0.5626  -1.7091
 HYW  H3   H  HCR6  0   0.257    3.0998   2.8355  -2.5492
 HYW  H4   H  HCR6  0   0.256    6.6085   4.1528  -0.4889
 HYW  H5   H  HCR6  0   0.268    6.9383   1.8864   0.4025
 HYW  H6   H  HCH3  0   0.228    8.7430  -4.0092   2.0234
 HYW  H7   H  HCH3  0   0.228    8.2073  -2.4022   2.5170
 HYW  H8   H  HCH3  0   0.228    7.0486  -3.7297   2.4167
 HYW  H9   H  HCR6  0   0.287   -0.0950  -2.5875   1.0295
 HYW  H10  H  H     0   0.264   -2.2435   0.4830   3.0802
 HYW  H11  H  H     0   0.241   -0.9863   0.9714   1.9555
 HYW  H12  H  HCR6  0   0.253    0.2885  -2.3535  -1.4404
 HYW  H13  H  HCR6  0   0.258   -0.7930  -1.8077  -3.5868
 HYW  H14  H  HCR6  0   0.256   -3.6372   0.6176  -1.5350
 HYW  H15  H  HCR6  0   0.313   -5.3275  -0.2175   0.2317
 HYW  H16  H  HCH3  0   0.251    4.2028   5.7065  -1.2949
 HYW  H17  H  HCH3  0   0.247    5.5363   5.5157  -2.4195
 HYW  H18  H  HCH3  0   0.246    3.8990   5.0848  -2.9126
 HYW  H19  H  HCH3  0   0.226    8.7967  -2.0631  -1.1760
 HYW  H20  H  HCH3  0   0.225    9.2429  -1.4342   0.4085
 HYW  H21  H  HCH3  0   0.226    9.7489  -3.0540  -0.0706
 HYW  H22  H  HCH3  0   0.229    7.1053  -4.0059  -1.3446
 HYW  H23  H  HCH3  0   0.227    8.1173  -4.9364  -0.2371
 HYW  H24  H  HCH3  0   0.228    6.4094  -4.6921   0.1229
 HYW  H25  H  HCR5  0   0.265    4.7996  -3.0621   1.3501
 HYW  H26  H  HNH1  0   0.416    3.0747   0.3728   0.8826
 HYW  H27  H  H     0   0.249   -1.9067  -1.9205   2.3973
 HYW  H28  H  H     0   0.262   -0.4747  -1.2375   3.1449
 HYW  H29  H  HCR6  0   0.253   -3.5802  -0.4749   1.3416
 HYW  H30  H  HCR6  0   0.290   -4.1895   3.8187   1.2634
 HYW  H31  H  HCR6  0   0.293   -6.5684   4.4989   1.1646
 HYW  H32  H  HCH1  0   0.261   -7.2612  -1.1559  -0.8539
 HYW  H33  H  HCH3  0   0.244   -7.7211  -2.8204   0.9040
 HYW  H34  H  HCH3  0   0.233   -6.7802  -1.5075   1.5985
 HYW  H35  H  HCH3  0   0.234   -8.5159  -1.5986   1.8998
 HYW  H36  H  HCH3  0   0.238   -9.6096  -0.7657  -1.6116
 HYW  H37  H  HCH3  0   0.237   -9.3763  -2.3882  -0.9625
 HYW  H38  H  HCH3  0   0.228  -10.1923  -1.1611   0.0058
 HYW  H39  H  HCR6  0   0.259   -2.7658  -0.2996  -3.6157
 HYW  C29  C  CH1   0  -0.363   -8.0374  -0.9367  -0.1115

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
 HYW  C13  C10  single    1.533  0.020  1.533
 HYW  C12  C10  single    1.528  0.020  1.528
 HYW  C10  C11  single    1.534  0.020  1.534
 HYW  C10  C2   single    1.506  0.020  1.506
 HYW  C2   N    aromatic  1.315  0.020  1.315
 HYW  C2   C1   aromatic  1.413  0.020  1.413
 HYW  N    N1   aromatic  1.345  0.020  1.345
 HYW  C1   C    aromatic  1.374  0.020  1.374
 HYW  N1   C    aromatic  1.358  0.020  1.358
 HYW  N1   C3   single    1.411  0.020  1.411
 HYW  C    N2   single    1.379  0.020  1.379
 HYW  C3   C8   aromatic  1.390  0.020  1.390
 HYW  C3   C4   aromatic  1.389  0.020  1.389
 HYW  C8   C7   aromatic  1.384  0.020  1.384
 HYW  C4   C5   aromatic  1.388  0.020  1.388
 HYW  O1   C14  double    1.220  0.020  1.220
 HYW  C7   C6   aromatic  1.395  0.020  1.395
 HYW  C5   C6   aromatic  1.391  0.020  1.391
 HYW  C6   C9   single    1.500  0.020  1.500
 HYW  N2   C14  single    1.378  0.020  1.378
 HYW  C14  N3   single    1.353  0.020  1.353
 HYW  C31  C29  single    1.533  0.020  1.533
 HYW  N6   N5   aromatic  1.344  0.020  1.344
 HYW  N6   C28  aromatic  1.308  0.020  1.308
 HYW  N5   C27  aromatic  1.315  0.020  1.315
 HYW  C29  C28  single    1.491  0.020  1.491
 HYW  C29  C30  single    1.524  0.020  1.524
 HYW  C28  N4   aromatic  1.364  0.020  1.364
 HYW  N3   C15  single    1.452  0.020  1.452
 HYW  C16  C15  single    1.524  0.020  1.524
 HYW  C16  C17  single    1.520  0.020  1.520
 HYW  C27  N4   aromatic  1.372  0.020  1.372
 HYW  C27  C32  aromatic  1.415  0.020  1.415
 HYW  N4   C26  aromatic  1.375  0.020  1.375
 HYW  C15  C20  single    1.518  0.020  1.518
 HYW  C32  C33  aromatic  1.354  0.020  1.354
 HYW  C17  C18  single    1.517  0.020  1.517
 HYW  C26  C25  aromatic  1.358  0.020  1.358
 HYW  C33  C25  aromatic  1.433  0.020  1.433
 HYW  C18  O    single    1.426  0.020  1.426
 HYW  C18  C19  single    1.514  0.020  1.514
 HYW  C25  O    single    1.344  0.020  1.344
 HYW  C20  C19  aromatic  1.396  0.020  1.396
 HYW  C20  C21  aromatic  1.395  0.020  1.395
 HYW  C19  C24  aromatic  1.397  0.020  1.397
 HYW  C21  C22  aromatic  1.383  0.020  1.383
 HYW  C24  C23  aromatic  1.384  0.020  1.384
 HYW  C22  C23  aromatic  1.390  0.020  1.390
 HYW  N3   H1   single    0.860  0.020  1.020
 HYW  C4   H2   single    0.930  0.020  1.080
 HYW  C5   H3   single    0.930  0.020  1.080
 HYW  C7   H4   single    0.930  0.020  1.080
 HYW  C8   H5   single    0.930  0.020  1.080
 HYW  C13  H6   single    0.970  0.020  1.090
 HYW  C13  H7   single    0.970  0.020  1.090
 HYW  C13  H8   single    0.970  0.020  1.090
 HYW  C15  H9   single    0.970  0.020  1.090
 HYW  C17  H10  single    0.970  0.020  1.090
 HYW  C17  H11  single    0.970  0.020  1.090
 HYW  C21  H12  single    0.930  0.020  1.080
 HYW  C22  H13  single    0.930  0.020  1.080
 HYW  C24  H14  single    0.930  0.020  1.080
 HYW  C26  H15  single    0.930  0.020  1.080
 HYW  C9   H16  single    0.970  0.020  1.090
 HYW  C9   H17  single    0.970  0.020  1.090
 HYW  C9   H18  single    0.970  0.020  1.090
 HYW  C12  H19  single    0.970  0.020  1.090
 HYW  C12  H20  single    0.970  0.020  1.090
 HYW  C12  H21  single    0.970  0.020  1.090
 HYW  C11  H22  single    0.970  0.020  1.090
 HYW  C11  H23  single    0.970  0.020  1.090
 HYW  C11  H24  single    0.970  0.020  1.090
 HYW  C1   H25  single    0.930  0.020  1.080
 HYW  N2   H26  single    0.860  0.020  1.020
 HYW  C16  H27  single    0.970  0.020  1.090
 HYW  C16  H28  single    0.970  0.020  1.090
 HYW  C18  H29  single    0.970  0.020  1.090
 HYW  C33  H30  single    0.930  0.020  1.080
 HYW  C32  H31  single    0.930  0.020  1.080
 HYW  C29  H32  single    0.970  0.020  1.090
 HYW  C31  H33  single    0.970  0.020  1.090
 HYW  C31  H34  single    0.970  0.020  1.090
 HYW  C31  H35  single    0.970  0.020  1.090
 HYW  C30  H36  single    0.970  0.020  1.090
 HYW  C30  H37  single    0.970  0.020  1.090
 HYW  C30  H38  single    0.970  0.020  1.090
 HYW  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
 HYW  C    N1   N    111.66  3.000
 HYW  C    N1   C3   128.34  3.000
 HYW  N    N1   C3   119.98  3.000
 HYW  H1   N3   C14  119.02  3.000
 HYW  H1   N3   C15  116.75  3.000
 HYW  C14  N3   C15  123.14  3.000
 HYW  H2   C4   C3   120.58  3.000
 HYW  H2   C4   C5   119.73  3.000
 HYW  C3   C4   C5   119.68  3.000
 HYW  H3   C5   C6   119.72  3.000
 HYW  H3   C5   C4   118.93  3.000
 HYW  C6   C5   C4   121.35  3.000
 HYW  C9   C6   C7   120.72  3.000
 HYW  C9   C6   C5   121.28  3.000
 HYW  C7   C6   C5   117.99  3.000
 HYW  H4   C7   C8   119.06  3.000
 HYW  H4   C7   C6   119.57  3.000
 HYW  C8   C7   C6   121.37  3.000
 HYW  H5   C8   C3   119.94  3.000
 HYW  H5   C8   C7   120.36  3.000
 HYW  C3   C8   C7   119.70  3.000
 HYW  C11  C10  C12  109.40  3.000
 HYW  C11  C10  C2   108.87  3.000
 HYW  C12  C10  C2   111.15  3.000
 HYW  C2   C10  C13  109.11  3.000
 HYW  C11  C10  C13  109.18  3.000
 HYW  C12  C10  C13  109.11  3.000
 HYW  H8   C13  H7   107.92  3.000
 HYW  H8   C13  H6   107.61  3.000
 HYW  H7   C13  H6   107.80  3.000
 HYW  H8   C13  C10  111.79  3.000
 HYW  H7   C13  C10  111.20  3.000
 HYW  H6   C13  C10  110.36  3.000
 HYW  H9   C15  C16  108.80  3.000
 HYW  H9   C15  C20  108.64  3.000
 HYW  C16  C15  C20  112.14  3.000
 HYW  H9   C15  N3   106.55  3.000
 HYW  C20  C15  N3   109.49  3.000
 HYW  C16  C15  N3   111.03  3.000
 HYW  H11  C17  H10  106.93  3.000
 HYW  H11  C17  C18  110.14  3.000
 HYW  H10  C17  C18  109.37  3.000
 HYW  H11  C17  C16  111.18  3.000
 HYW  H10  C17  C16  110.58  3.000
 HYW  C18  C17  C16  108.62  3.000
 HYW  C19  C20  C21  119.45  3.000
 HYW  C21  C20  C15  118.18  3.000
 HYW  C19  C20  C15  122.31  3.000
 HYW  H12  C21  C22  119.72  3.000
 HYW  H12  C21  C20  119.06  3.000
 HYW  C22  C21  C20  121.22  3.000
 HYW  H13  C22  C23  120.41  3.000
 HYW  H13  C22  C21  120.21  3.000
 HYW  C23  C22  C21  119.38  3.000
 HYW  H14  C24  C23  118.31  3.000
 HYW  H14  C24  C19  120.60  3.000
 HYW  C23  C24  C19  121.09  3.000
 HYW  H15  C26  N4   116.72  3.000
 HYW  H15  C26  C25  125.18  3.000
 HYW  N4   C26  C25  118.09  3.000
 HYW  N4   C28  C29  124.20  3.000
 HYW  N4   C28  N6   108.45  3.000
 HYW  C29  C28  N6   127.34  3.000
 HYW  H18  C9   H17  108.04  3.000
 HYW  H18  C9   H16  107.56  3.000
 HYW  H17  C9   H16  107.09  3.000
 HYW  H18  C9   C6   111.62  3.000
 HYW  H17  C9   C6   111.48  3.000
 HYW  H16  C9   C6   110.84  3.000
 HYW  C8   C3   C4   119.89  3.000
 HYW  C4   C3   N1   120.50  3.000
 HYW  C8   C3   N1   119.60  3.000
 HYW  C2   N    N1   105.84  3.000
 HYW  C1   C2   N    111.15  3.000
 HYW  C1   C2   C10  126.73  3.000
 HYW  N    C2   C10  122.12  3.000
 HYW  H21  C12  H20  107.83  3.000
 HYW  H21  C12  H19  107.87  3.000
 HYW  H20  C12  H19  107.81  3.000
 HYW  H21  C12  C10  109.67  3.000
 HYW  H20  C12  C10  111.61  3.000
 HYW  H19  C12  C10  111.89  3.000
 HYW  H24  C11  H23  107.66  3.000
 HYW  H24  C11  H22  107.75  3.000
 HYW  H23  C11  H22  107.93  3.000
 HYW  H24  C11  C10  111.70  3.000
 HYW  H23  C11  C10  110.28  3.000
 HYW  H22  C11  C10  111.37  3.000
 HYW  H25  C1   C    127.19  3.000
 HYW  H25  C1   C2   128.18  3.000
 HYW  C    C1   C2   104.63  3.000
 HYW  N2   C    C1   132.61  3.000
 HYW  N2   C    N1   120.66  3.000
 HYW  C1   C    N1   106.70  3.000
 HYW  H26  N2   C14  119.11  3.000
 HYW  H26  N2   C    117.20  3.000
 HYW  C14  N2   C    123.67  3.000
 HYW  O1   C14  N2   122.27  3.000
 HYW  N2   C14  N3   113.41  3.000
 HYW  O1   C14  N3   124.33  3.000
 HYW  H28  C16  H27  106.81  3.000
 HYW  H28  C16  C17  111.08  3.000
 HYW  H27  C16  C17  109.41  3.000
 HYW  H28  C16  C15  109.43  3.000
 HYW  H27  C16  C15  108.80  3.000
 HYW  C17  C16  C15  111.18  3.000
 HYW  H29  C18  C19  108.74  3.000
 HYW  H29  C18  O    109.41  3.000
 HYW  C19  C18  O    110.81  3.000
 HYW  H29  C18  C17  107.11  3.000
 HYW  C19  C18  C17  112.49  3.000
 HYW  O    C18  C17  108.17  3.000
 HYW  C25  O    C18  120.83  3.000
 HYW  C33  C25  O    114.83  3.000
 HYW  O    C25  C26  125.12  3.000
 HYW  C33  C25  C26  120.04  3.000
 HYW  H30  C33  C32  120.65  3.000
 HYW  H30  C33  C25  118.38  3.000
 HYW  C32  C33  C25  120.98  3.000
 HYW  H31  C32  C27  119.38  3.000
 HYW  H31  C32  C33  121.85  3.000
 HYW  C27  C32  C33  118.77  3.000
 HYW  N4   C27  N5   109.55  3.000
 HYW  N4   C27  C32  118.61  3.000
 HYW  N5   C27  C32  131.84  3.000
 HYW  N6   N5   C27  107.06  3.000
 HYW  N5   N6   C28  109.80  3.000
 HYW  H35  C31  H34  107.92  3.000
 HYW  H35  C31  H33  108.07  3.000
 HYW  H34  C31  H33  107.45  3.000
 HYW  H35  C31  C29  110.54  3.000
 HYW  H34  C31  C29  112.72  3.000
 HYW  H33  C31  C29  109.98  3.000
 HYW  H38  C30  H37  107.97  3.000
 HYW  H38  C30  H36  108.05  3.000
 HYW  H37  C30  H36  108.00  3.000
 HYW  H38  C30  C29  111.12  3.000
 HYW  H37  C30  C29  109.60  3.000
 HYW  H36  C30  C29  111.97  3.000
 HYW  C27  N4   C28  105.15  3.000
 HYW  C27  N4   C26  123.50  3.000
 HYW  C28  N4   C26  131.34  3.000
 HYW  C18  C19  C24  120.34  3.000
 HYW  C24  C19  C20  118.95  3.000
 HYW  C18  C19  C20  120.69  3.000
 HYW  H39  C23  C24  119.80  3.000
 HYW  H39  C23  C22  120.30  3.000
 HYW  C24  C23  C22  119.91  3.000
 HYW  H32  C29  C30  108.05  3.000
 HYW  H32  C29  C31  108.23  3.000
 HYW  C30  C29  C31  110.71  3.000
 HYW  H32  C29  C28  107.77  3.000
 HYW  C30  C29  C28  110.99  3.000
 HYW  C31  C29  C28  110.96  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
 HYW  CONST_01  C1   C2   N    N1      0.00   0.0  0
 HYW  CONST_02  C2   C1   C    N1      0.00   0.0  0
 HYW  CONST_03  C7   C8   C3   N1    180.00   0.0  0
 HYW  CONST_04  C5   C4   C3   N1    180.00   0.0  0
 HYW  CONST_07  C7   C8   C3   C4      0.00   0.0  0
 HYW  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 HYW  CONST_09  C8   C3   C4   C5      0.00   0.0  0
 HYW  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 HYW  CONST_11  C3   C8   C7   C6      0.00   0.0  0
 HYW  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 HYW  CONST_15  C23  C24  C19  C20     0.00   0.0  0
 HYW  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 HYW  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 HYW  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 HYW  CONST_19  C19  C20  C21  C22     0.00   0.0  0
 HYW  CONST_20  C19  C24  C23  C22     0.00   0.0  0
 HYW  CONST_21  N6   C28  N4   C26   180.00   0.0  0
 HYW  CONST_22  N5   C27  N4   C26   180.00   0.0  0
 HYW  CONST_23  C32  C27  N4   C26     0.00   0.0  0
 HYW  CONST_24  C32  C33  C25  C26     0.00   0.0  0
 HYW  CONST_25  C27  N5   N6   C28     0.00   0.0  0
 HYW  CONST_26  N5   C27  N4   C28     0.00   0.0  0
 HYW  CONST_27  C32  C27  N4   C28   180.00   0.0  0
 HYW  CONST_28  C25  C26  N4   C28   180.00   0.0  0
 HYW  CONST_29  C2   N    N1   C3    180.00   0.0  0
 HYW  CONST_30  C1   C    N1   C3    180.00   0.0  0
 HYW  CONST_31  C    C1   C2   N       0.00   0.0  0
 HYW  CONST_32  C1   C    N1   N       0.00   0.0  0
 HYW  CONST_33  C    N1   N    C2      0.00   0.0  0
 HYW  CONST_34  C27  N4   C26  C25     0.00   0.0  0
 HYW  CONST_35  C27  C32  C33  C25     0.00   0.0  0
 HYW  CONST_36  N5   C27  C32  C33   180.00   0.0  0
 HYW  CONST_37  N4   C27  C32  C33     0.00   0.0  0
 HYW  CONST_38  N4   C26  C25  C33     0.00   0.0  0
 HYW  CONST_39  N6   N5   C27  C32   180.00   0.0  0
 HYW  CONST_40  N6   C28  N4   C27     0.00   0.0  0
 HYW  CONST_41  N4   C28  N6   N5      0.00   0.0  0
 HYW  CONST_42  N4   C27  N5   N6      0.00   0.0  0
 HYW  CONST_43  C10  C2   N    N1    180.00   0.0  0
 HYW  CONST_44  C9   C6   C5   C4    180.00   0.0  0
 HYW  CONST_45  C9   C6   C7   C8    180.00   0.0  0
 HYW  CONST_46  C    C1   C2   C10   180.00   0.0  0
 HYW  CONST_47  C29  C28  N4   C26     0.00   0.0  0
 HYW  CONST_48  N2   C    N1   C3      0.00   0.0  0
 HYW  CONST_49  N2   C    N1   N     180.00   0.0  0
 HYW  CONST_50  N2   C    C1   C2    180.00   0.0  0
 HYW  CONST_51  N4   C26  C25  O     180.00   0.0  0
 HYW  CONST_52  C32  C33  C25  O     180.00   0.0  0
 HYW  CONST_53  C29  C28  N4   C27   180.00   0.0  0
 HYW  CONST_54  C29  C28  N6   N5    180.00   0.0  0
 HYW  CONST_55  H25  C1   C    N1    180.00   0.0  0
 HYW  CONST_56  H5   C8   C3   N1      0.00   0.0  0
 HYW  CONST_57  H2   C4   C3   N1      0.00   0.0  0
 HYW  CONST_58  H4   C7   C6   C5    180.00   0.0  0
 HYW  CONST_59  H3   C5   C6   C7    180.00   0.0  0
 HYW  CONST_60  H12  C21  C20  C15     0.00   0.0  0
 HYW  CONST_61  H14  C24  C19  C20   180.00   0.0  0
 HYW  CONST_62  H13  C22  C21  C20   180.00   0.0  0
 HYW  CONST_63  H39  C23  C22  C21   180.00   0.0  0
 HYW  CONST_64  H30  C33  C25  C26   180.00   0.0  0
 HYW  CONST_65  H15  C26  N4   C28     0.00   0.0  0
 HYW  CONST_66  H31  C32  C33  C25   180.00   0.0  0
 HYW  CONST_70  O1   C14  N3   C15     0.00   0.0  0
 HYW  CONST_71  O1   C14  N2   C       0.00   0.0  0
 HYW  CONST_72  C    N2   C14  N3    180.00   0.0  0
 HYW  CONST_73  N2   C14  N3   C15   180.00   0.0  0
 HYW  CONST_74  H1   N3   C14  O1    180.00   0.0  0
 HYW  Var_01    C18  C17  C16  C15    65.10  30.0  1
 HYW  Var_02    C33  C25  O    C18   160.75  30.0  2
 HYW  Var_03    N    C2   C10  C13   120.91  30.0  2
 HYW  Var_04    C31  C29  C28  N6   -107.52  30.0  2
 HYW  Var_05    H16  C9   C6   C5    103.44  30.0  2
 HYW  Var_06    H33  C31  C29  C28  -176.52  30.0  3
 HYW  Var_07    H36  C30  C29  C28    57.05  30.0  3
 HYW  Var_08    H6   C13  C10  C2    178.38  30.0  3
 HYW  Var_09    H19  C12  C10  C2    -59.54  30.0  3
 HYW  Var_10    H22  C11  C10  C2     60.93  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
 HYW  chir_01  C15  N3  C16  C20  negativ
 HYW  chir_02  C18  O   C17  C19  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
 HYW  plan-1  N1   0.020
 HYW  plan-1  C10  0.020
 HYW  plan-1  C3   0.020
 HYW  plan-1  N    0.020
 HYW  plan-1  C2   0.020
 HYW  plan-1  C1   0.020
 HYW  plan-1  C    0.020
 HYW  plan-1  N2   0.020
 HYW  plan-1  H25  0.020
 HYW  plan-2  N1   0.020
 HYW  plan-2  C4   0.020
 HYW  plan-2  C5   0.020
 HYW  plan-2  C6   0.020
 HYW  plan-2  C7   0.020
 HYW  plan-2  C8   0.020
 HYW  plan-2  C9   0.020
 HYW  plan-2  C3   0.020
 HYW  plan-2  H2   0.020
 HYW  plan-2  H3   0.020
 HYW  plan-2  H4   0.020
 HYW  plan-2  H5   0.020
 HYW  plan-3  C15  0.020
 HYW  plan-3  C20  0.020
 HYW  plan-3  C21  0.020
 HYW  plan-3  C22  0.020
 HYW  plan-3  C24  0.020
 HYW  plan-3  C18  0.020
 HYW  plan-3  C19  0.020
 HYW  plan-3  C23  0.020
 HYW  plan-3  H12  0.020
 HYW  plan-3  H13  0.020
 HYW  plan-3  H14  0.020
 HYW  plan-3  H39  0.020
 HYW  plan-4  C26  0.020
 HYW  plan-4  C28  0.020
 HYW  plan-4  O    0.020
 HYW  plan-4  C25  0.020
 HYW  plan-4  C33  0.020
 HYW  plan-4  C32  0.020
 HYW  plan-4  C27  0.020
 HYW  plan-4  N5   0.020
 HYW  plan-4  N6   0.020
 HYW  plan-4  N4   0.020
 HYW  plan-4  H15  0.020
 HYW  plan-4  H30  0.020
 HYW  plan-4  H31  0.020
 HYW  plan-4  C29  0.020
 HYW  plan-5  N3   0.020
 HYW  plan-5  C15  0.020
 HYW  plan-5  C    0.020
 HYW  plan-5  N2   0.020
 HYW  plan-5  C14  0.020
 HYW  plan-5  O1   0.020
 HYW  plan-5  H1   0.020
 HYW  plan-5  H26  0.020

