# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:18:15 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2cc3c([nH][nH]c3c2cc1OCCN4CCCCC4)c5ccc(cc5)c6ccc(O)cc6
#
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
 2HK  2HK  4'-{6-methoxy-7-[2-(piperidin-1-yl)ethoxy]-1,2-dihydroindeno[1,2-c]pyrazol-3-yl}biphenyl-4-ol  ligand  67  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2HK
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
 2HK  O3   O  OH1   0  -0.628  -11.6372  -0.7629  -0.6828
 2HK  C28  C  CR6   0   0.347  -10.3237  -0.5343  -0.4998
 2HK  C27  C  CR16  0  -0.369   -9.5233  -1.3367   0.3096
 2HK  C26  C  CR16  0  -0.298   -8.1768  -1.0488   0.4576
 2HK  C29  C  CR16  0  -0.322   -9.7528   0.5550  -1.1557
 2HK  C30  C  CR16  0  -0.299   -8.4070   0.8313  -0.9964
 2HK  C25  C  CR6   0   0.070   -7.5875   0.0389  -0.1882
 2HK  C22  C  CR6   0   0.088   -6.1545   0.3378  -0.0237
 2HK  C21  C  CR16  0  -0.295   -5.2163  -0.6859   0.1302
 2HK  C20  C  CR16  0  -0.326   -3.8719  -0.4076   0.2908
 2HK  C23  C  CR16  0  -0.304   -5.6856   1.6545  -0.0152
 2HK  C24  C  CR16  0  -0.280   -4.3412   1.9386   0.1377
 2HK  C19  C  CR6   0   0.044   -3.4085   0.9101   0.2990
 2HK  C18  C  CR5   0   0.347   -1.9895   1.1622   0.4644
 2HK  N3   N  NR15  0  -0.485   -1.5085   2.4011   0.7253
 2HK  N2   N  NR15  0  -0.501   -0.1760   2.3592   0.9421
 2HK  C17  C  CR55  0   0.280    0.2464   1.1049   0.6741
 2HK  C10  C  CR56  0   0.035    1.4065   0.3323   0.5723
 2HK  C9   C  CR16  0  -0.446    2.7845   0.6020   0.7372
 2HK  C16  C  CR55  0  -0.047   -0.8994   0.2933   0.3960
 2HK  C15  C  CR15  0  -0.554   -0.4646  -1.0250   0.1218
 2HK  C11  C  CR56  0   0.092    0.9372  -0.9893   0.2369
 2HK  C12  C  CR16  0  -0.502    1.9050  -2.0166   0.0831
 2HK  C13  C  CR6   0   0.307    3.2362  -1.7370   0.2483
 2HK  O2   O  O2    0  -0.466    4.2318  -2.6389   0.1282
 2HK  C14  C  CH3   0  -0.434    3.8872  -3.9648  -0.2072
 2HK  C8   C  CR6   0   0.280    3.6891  -0.4106   0.5788
 2HK  O1   O  O2    0  -0.468    5.0335  -0.2962   0.7077
 2HK  C1   C  CH2   0  -0.203    5.5548   0.9744   1.0239
 2HK  C2   C  CH2   0  -0.290    7.0589   0.8627   1.1556
 2HK  N1   N  NT    0  -0.411    7.7294   0.4043  -0.0437
 2HK  C7   C  CH2   0  -0.277    9.0866  -0.0244   0.2527
 2HK  C6   C  CH2   0  -0.439    9.7609  -0.6227  -0.9719
 2HK  C5   C  CH2   0  -0.439    9.7604   0.3727  -2.1246
 2HK  C4   C  CH2   0  -0.436    8.3408   0.8601  -2.3810
 2HK  C3   C  CH2   0  -0.283    7.7130   1.3982  -1.1033
 2HK  H29  H  HOH1  0   0.476  -11.9178  -1.5392  -0.1850
 2HK  H28  H  HCR6  0   0.274   -9.9507  -2.1848   0.8324
 2HK  H27  H  HCR6  0   0.259   -7.5836  -1.6780   1.1092
 2HK  H30  H  HCR6  0   0.266  -10.3643   1.1771  -1.7970
 2HK  H31  H  HCR6  0   0.256   -7.9870   1.6717  -1.5348
 2HK  H24  H  HCR6  0   0.257   -5.5355  -1.7202   0.1089
 2HK  H23  H  HCR6  0   0.262   -3.1758  -1.2258   0.4168
 2HK  H25  H  HCR6  0   0.259   -6.3821   2.4771  -0.1137
 2HK  H26  H  HCR6  0   0.254   -4.0285   2.9755   0.1260
 2HK  H32  H  HNR5  0   0.438   -2.0274   3.1697   1.1238
 2HK  H22  H  HNR5  0   0.431    0.3435   3.2219   0.8877
 2HK  H16  H  HCR6  0   0.264    3.1046   1.6045   0.9903
 2HK  H21  H  HCR5  0   0.216   -1.0638  -1.8880  -0.1238
 2HK  H17  H  HCR6  0   0.261    1.5738  -3.0170  -0.1643
 2HK  H18  H  HCH3  0   0.223    3.2383  -4.4221   0.5452
 2HK  H20  H  HCH3  0   0.224    3.3880  -4.0236  -1.1786
 2HK  H19  H  HCH3  0   0.257    4.8176  -4.5259  -0.2560
 2HK  H2   H  HCH2  0   0.216    5.2715   1.7093   0.2606
 2HK  H3   H  HCH2  0   0.226    5.1506   1.3387   1.9769
 2HK  H5   H  HCH2  0   0.200    7.4315   1.8455   1.4940
 2HK  H4   H  HCH2  0   0.237    7.2810   0.1582   1.9617
 2HK  H15  H  HCH2  0   0.180    9.7021   0.8133   0.6297
 2HK  H14  H  HCH2  0   0.232    9.0464  -0.7673   1.0532
 2HK  H13  H  HCH2  0   0.229   10.7793  -0.9204  -0.7125
 2HK  H12  H  HCH2  0   0.214    9.2272  -1.5312  -1.2672
 2HK  H11  H  HCH2  0   0.209   10.3972   1.2260  -1.8671
 2HK  H10  H  HCH2  0   0.230   10.1854  -0.0755  -3.0253
 2HK  H9   H  HCH2  0   0.229    8.3279   1.6419  -3.1435
 2HK  H8   H  HCH2  0   0.215    7.7294   0.0347  -2.7584
 2HK  H7   H  HCH2  0   0.235    6.6825   1.6913  -1.3118
 2HK  H6   H  HCH2  0   0.182    8.2446   2.3170  -0.7933

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
 2HK  C7   C6   single    1.521  0.020  1.521
 2HK  C7   N1   single    1.454  0.020  1.454
 2HK  C6   C5   single    1.523  0.020  1.523
 2HK  N1   C2   single    1.448  0.020  1.448
 2HK  N1   C3   single    1.453  0.020  1.453
 2HK  C5   C4   single    1.523  0.020  1.523
 2HK  C2   C1   single    1.514  0.020  1.514
 2HK  C3   C4   single    1.522  0.020  1.522
 2HK  C1   O1   single    1.409  0.020  1.409
 2HK  O1   C8   single    1.355  0.020  1.355
 2HK  C9   C8   aromatic  1.367  0.020  1.367
 2HK  C9   C10  aromatic  1.414  0.020  1.414
 2HK  N2   N3   aromatic  1.351  0.020  1.351
 2HK  N2   C17  aromatic  1.350  0.020  1.350
 2HK  C8   C13  aromatic  1.440  0.020  1.440
 2HK  N3   C18  aromatic  1.354  0.020  1.354
 2HK  C17  C10  aromatic  1.398  0.020  1.398
 2HK  C17  C16  aromatic  1.431  0.020  1.431
 2HK  C10  C11  aromatic  1.442  0.020  1.442
 2HK  C13  O2   single    1.349  0.020  1.349
 2HK  C13  C12  aromatic  1.370  0.020  1.370
 2HK  O2   C14  single    1.410  0.020  1.410
 2HK  C18  C16  aromatic  1.396  0.020  1.396
 2HK  C18  C19  single    1.451  0.020  1.451
 2HK  C16  C15  aromatic  1.415  0.020  1.415
 2HK  C11  C12  aromatic  1.420  0.020  1.420
 2HK  C11  C15  aromatic  1.407  0.020  1.407
 2HK  C24  C19  aromatic  1.398  0.020  1.398
 2HK  C24  C23  aromatic  1.383  0.020  1.383
 2HK  C19  C20  aromatic  1.397  0.020  1.397
 2HK  C23  C22  aromatic  1.398  0.020  1.398
 2HK  C20  C21  aromatic  1.382  0.020  1.382
 2HK  C22  C21  aromatic  1.397  0.020  1.397
 2HK  C22  C25  single    1.473  0.020  1.473
 2HK  C25  C30  aromatic  1.397  0.020  1.397
 2HK  C25  C26  aromatic  1.395  0.020  1.395
 2HK  C30  C29  aromatic  1.383  0.020  1.383
 2HK  C26  C27  aromatic  1.385  0.020  1.385
 2HK  C29  C28  aromatic  1.394  0.020  1.394
 2HK  C27  C28  aromatic  1.393  0.020  1.393
 2HK  C28  O3   single    1.346  0.020  1.346
 2HK  O3   H29  single    0.850  0.020  0.980
 2HK  C27  H28  single    0.930  0.020  1.080
 2HK  C26  H27  single    0.930  0.020  1.080
 2HK  C29  H30  single    0.930  0.020  1.080
 2HK  C30  H31  single    0.930  0.020  1.080
 2HK  C21  H24  single    0.930  0.020  1.080
 2HK  C20  H23  single    0.930  0.020  1.080
 2HK  C23  H25  single    0.930  0.020  1.080
 2HK  C24  H26  single    0.930  0.020  1.080
 2HK  N3   H32  single    0.890  0.020  1.040
 2HK  N2   H22  single    0.890  0.020  1.040
 2HK  C9   H16  single    0.930  0.020  1.080
 2HK  C15  H21  single    0.930  0.020  1.080
 2HK  C12  H17  single    0.930  0.020  1.080
 2HK  C14  H18  single    0.970  0.020  1.090
 2HK  C14  H20  single    0.970  0.020  1.090
 2HK  C14  H19  single    0.970  0.020  1.090
 2HK  C1   H2   single    0.970  0.020  1.090
 2HK  C1   H3   single    0.970  0.020  1.090
 2HK  C2   H5   single    0.970  0.020  1.090
 2HK  C2   H4   single    0.970  0.020  1.090
 2HK  C7   H15  single    0.970  0.020  1.090
 2HK  C7   H14  single    0.970  0.020  1.090
 2HK  C6   H13  single    0.970  0.020  1.090
 2HK  C6   H12  single    0.970  0.020  1.090
 2HK  C5   H11  single    0.970  0.020  1.090
 2HK  C5   H10  single    0.970  0.020  1.090
 2HK  C4   H9   single    0.970  0.020  1.090
 2HK  C4   H8   single    0.970  0.020  1.090
 2HK  C3   H7   single    0.970  0.020  1.090
 2HK  C3   H6   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
 2HK  H29  O3   C28  110.53  3.000
 2HK  C29  C28  C27  119.24  3.000
 2HK  C27  C28  O3   122.82  3.000
 2HK  C29  C28  O3   117.94  3.000
 2HK  H28  C27  C26  119.63  3.000
 2HK  H28  C27  C28  120.30  3.000
 2HK  C26  C27  C28  120.07  3.000
 2HK  H27  C26  C25  120.01  3.000
 2HK  H27  C26  C27  118.43  3.000
 2HK  C25  C26  C27  121.55  3.000
 2HK  H30  C29  C30  120.20  3.000
 2HK  H30  C29  C28  119.77  3.000
 2HK  C30  C29  C28  120.03  3.000
 2HK  H31  C30  C25  120.02  3.000
 2HK  H31  C30  C29  118.37  3.000
 2HK  C25  C30  C29  121.60  3.000
 2HK  C22  C25  C30  121.33  3.000
 2HK  C30  C25  C26  117.52  3.000
 2HK  C22  C25  C26  121.15  3.000
 2HK  C23  C22  C21  117.67  3.000
 2HK  C21  C22  C25  121.12  3.000
 2HK  C23  C22  C25  121.21  3.000
 2HK  H24  C21  C20  118.78  3.000
 2HK  H24  C21  C22  119.99  3.000
 2HK  C20  C21  C22  121.22  3.000
 2HK  H23  C20  C19  119.96  3.000
 2HK  H23  C20  C21  119.16  3.000
 2HK  C19  C20  C21  120.89  3.000
 2HK  H25  C23  C24  118.66  3.000
 2HK  H25  C23  C22  119.97  3.000
 2HK  C24  C23  C22  121.36  3.000
 2HK  H26  C24  C19  120.86  3.000
 2HK  H26  C24  C23  118.44  3.000
 2HK  C19  C24  C23  120.69  3.000
 2HK  C18  C19  C24  122.55  3.000
 2HK  C24  C19  C20  118.17  3.000
 2HK  C18  C19  C20  119.29  3.000
 2HK  C16  C18  N3   107.55  3.000
 2HK  C16  C18  C19  130.55  3.000
 2HK  N3   C18  C19  121.89  3.000
 2HK  H32  N3   N2   117.87  3.000
 2HK  H32  N3   C18  126.16  3.000
 2HK  N2   N3   C18  110.66  3.000
 2HK  H22  N2   C17  128.51  3.000
 2HK  H22  N2   N3   118.23  3.000
 2HK  C17  N2   N3   107.79  3.000
 2HK  C16  C17  C10  109.68  3.000
 2HK  C16  C17  N2   108.35  3.000
 2HK  C10  C17  N2   141.97  3.000
 2HK  C11  C10  C9   121.28  3.000
 2HK  C11  C10  C17  104.68  3.000
 2HK  C9   C10  C17  134.03  3.000
 2HK  H16  C9   C8   121.16  3.000
 2HK  H16  C9   C10  119.49  3.000
 2HK  C8   C9   C10  119.35  3.000
 2HK  C15  C16  C17  108.66  3.000
 2HK  C15  C16  C18  146.05  3.000
 2HK  C17  C16  C18  105.23  3.000
 2HK  H21  C15  C11  126.32  3.000
 2HK  H21  C15  C16  128.21  3.000
 2HK  C11  C15  C16  105.47  3.000
 2HK  C12  C11  C15  130.69  3.000
 2HK  C15  C11  C10  111.51  3.000
 2HK  C12  C11  C10  117.80  3.000
 2HK  H17  C12  C13  120.88  3.000
 2HK  H17  C12  C11  119.01  3.000
 2HK  C13  C12  C11  120.11  3.000
 2HK  C8   C13  O2   113.84  3.000
 2HK  O2   C13  C12  124.75  3.000
 2HK  C8   C13  C12  121.41  3.000
 2HK  C14  O2   C13  118.00  3.000
 2HK  H19  C14  H20  108.84  3.000
 2HK  H19  C14  H18  108.83  3.000
 2HK  H20  C14  H18  108.52  3.000
 2HK  H19  C14  O2   106.66  3.000
 2HK  H20  C14  O2   111.91  3.000
 2HK  H18  C14  O2   111.99  3.000
 2HK  O1   C8   C13  114.30  3.000
 2HK  C13  C8   C9   120.05  3.000
 2HK  O1   C8   C9   125.65  3.000
 2HK  C1   O1   C8   117.66  3.000
 2HK  H3   C1   H2   106.67  3.000
 2HK  H3   C1   C2   108.35  3.000
 2HK  H2   C1   C2   111.50  3.000
 2HK  H3   C1   O1   110.97  3.000
 2HK  H2   C1   O1   110.64  3.000
 2HK  C2   C1   O1   108.69  3.000
 2HK  H4   C2   H5   106.20  3.000
 2HK  H4   C2   N1   108.21  3.000
 2HK  H5   C2   N1   112.29  3.000
 2HK  H4   C2   C1   108.27  3.000
 2HK  H5   C2   C1   107.24  3.000
 2HK  N1   C2   C1   114.28  3.000
 2HK  C3   N1   C7   111.16  3.000
 2HK  C3   N1   C2   112.46  3.000
 2HK  C7   N1   C2   110.90  3.000
 2HK  H14  C7   H15  106.60  3.000
 2HK  H14  C7   C6   109.80  3.000
 2HK  H15  C7   C6   109.01  3.000
 2HK  H14  C7   N1   108.39  3.000
 2HK  H15  C7   N1   111.45  3.000
 2HK  C6   C7   N1   111.46  3.000
 2HK  H12  C6   H13  107.01  3.000
 2HK  H12  C6   C5   109.77  3.000
 2HK  H13  C6   C5   110.99  3.000
 2HK  H12  C6   C7   109.13  3.000
 2HK  H13  C6   C7   109.23  3.000
 2HK  C5   C6   C7   110.62  3.000
 2HK  H10  C5   H11  106.70  3.000
 2HK  H10  C5   C4   110.81  3.000
 2HK  H11  C5   C4   109.40  3.000
 2HK  H10  C5   C6   110.84  3.000
 2HK  H11  C5   C6   109.33  3.000
 2HK  C4   C5   C6   109.69  3.000
 2HK  H8   C4   H9   107.01  3.000
 2HK  H8   C4   C3   109.01  3.000
 2HK  H9   C4   C3   109.16  3.000
 2HK  H8   C4   C5   109.72  3.000
 2HK  H9   C4   C5   110.95  3.000
 2HK  C3   C4   C5   110.88  3.000
 2HK  H6   C3   H7   106.52  3.000
 2HK  H6   C3   C4   109.32  3.000
 2HK  H7   C3   C4   108.91  3.000
 2HK  H6   C3   N1   111.01  3.000
 2HK  H7   C3   N1   109.49  3.000
 2HK  C4   C3   N1   111.46  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
 2HK  CONST_01  C25  C30  C29  C28     0.00   0.0  0
 2HK  CONST_02  C25  C26  C27  C28     0.00   0.0  0
 2HK  CONST_03  C22  C25  C26  C27   180.00   0.0  0
 2HK  CONST_04  C30  C25  C26  C27     0.00   0.0  0
 2HK  CONST_05  C30  C29  C28  C27     0.00   0.0  0
 2HK  CONST_08  C29  C30  C25  C26     0.00   0.0  0
 2HK  CONST_09  C29  C28  C27  C26     0.00   0.0  0
 2HK  CONST_10  C22  C25  C30  C29   180.00   0.0  0
 2HK  CONST_13  C24  C23  C22  C25   180.00   0.0  0
 2HK  CONST_14  C20  C21  C22  C25   180.00   0.0  0
 2HK  CONST_15  C19  C24  C23  C22     0.00   0.0  0
 2HK  CONST_16  C19  C20  C21  C22     0.00   0.0  0
 2HK  CONST_17  C18  C19  C20  C21   180.00   0.0  0
 2HK  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 2HK  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 2HK  CONST_20  N3   C18  C19  C20   180.00   0.0  0
 2HK  CONST_21  C16  C18  C19  C20     0.00   0.0  0
 2HK  CONST_22  C23  C24  C19  C20     0.00   0.0  0
 2HK  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 2HK  CONST_24  C18  C19  C24  C23   180.00   0.0  0
 2HK  CONST_25  N3   C18  C19  C24     0.00   0.0  0
 2HK  CONST_26  C16  C18  C19  C24   180.00   0.0  0
 2HK  CONST_27  N2   N3   C18  C19   180.00   0.0  0
 2HK  CONST_28  C17  C16  C18  C19   180.00   0.0  0
 2HK  CONST_29  C15  C16  C18  C19     0.00   0.0  0
 2HK  CONST_30  C17  N2   N3   C18     0.00   0.0  0
 2HK  CONST_31  N2   C17  C16  C18     0.00   0.0  0
 2HK  CONST_32  C10  C17  C16  C18   180.00   0.0  0
 2HK  CONST_33  C11  C15  C16  C18   180.00   0.0  0
 2HK  CONST_34  C10  C17  N2   N3    180.00   0.0  0
 2HK  CONST_35  C16  C17  N2   N3      0.00   0.0  0
 2HK  CONST_36  C17  C16  C18  N3      0.00   0.0  0
 2HK  CONST_37  C15  C16  C18  N3    180.00   0.0  0
 2HK  CONST_38  C16  C18  N3   N2      0.00   0.0  0
 2HK  CONST_39  C9   C10  C17  N2      0.00   0.0  0
 2HK  CONST_40  C11  C10  C17  N2    180.00   0.0  0
 2HK  CONST_41  C15  C16  C17  N2    180.00   0.0  0
 2HK  CONST_42  C8   C9   C10  C17   180.00   0.0  0
 2HK  CONST_43  C12  C11  C10  C17   180.00   0.0  0
 2HK  CONST_44  C15  C11  C10  C17     0.00   0.0  0
 2HK  CONST_45  C11  C15  C16  C17     0.00   0.0  0
 2HK  CONST_46  C13  C8   C9   C10     0.00   0.0  0
 2HK  CONST_47  C15  C16  C17  C10     0.00   0.0  0
 2HK  CONST_48  C13  C12  C11  C10     0.00   0.0  0
 2HK  CONST_49  C16  C15  C11  C10     0.00   0.0  0
 2HK  CONST_50  C12  C13  C8   C9      0.00   0.0  0
 2HK  CONST_51  C16  C17  C10  C9    180.00   0.0  0
 2HK  CONST_52  C12  C11  C10  C9      0.00   0.0  0
 2HK  CONST_53  C15  C11  C10  C9    180.00   0.0  0
 2HK  CONST_54  C11  C10  C17  C16     0.00   0.0  0
 2HK  CONST_55  C12  C11  C15  C16   180.00   0.0  0
 2HK  CONST_56  C13  C12  C11  C15   180.00   0.0  0
 2HK  CONST_57  C8   C9   C10  C11     0.00   0.0  0
 2HK  CONST_58  C8   C13  C12  C11     0.00   0.0  0
 2HK  CONST_59  C30  C29  C28  O3    180.00   0.0  0
 2HK  CONST_60  C26  C27  C28  O3    180.00   0.0  0
 2HK  CONST_61  O1   C8   C9   C10   180.00   0.0  0
 2HK  CONST_62  O2   C13  C8   C9    180.00   0.0  0
 2HK  CONST_63  O2   C13  C12  C11   180.00   0.0  0
 2HK  CONST_64  O1   C8   C13  C12   180.00   0.0  0
 2HK  CONST_65  H31  C30  C29  C28   180.00   0.0  0
 2HK  CONST_66  H27  C26  C27  C28   180.00   0.0  0
 2HK  CONST_67  H30  C29  C28  C27   180.00   0.0  0
 2HK  CONST_68  H28  C27  C28  C29   180.00   0.0  0
 2HK  CONST_69  H25  C23  C22  C25     0.00   0.0  0
 2HK  CONST_70  H24  C21  C22  C25     0.00   0.0  0
 2HK  CONST_71  H26  C24  C23  C22   180.00   0.0  0
 2HK  CONST_72  H23  C20  C21  C22   180.00   0.0  0
 2HK  CONST_75  H21  C15  C16  C18     0.00   0.0  0
 2HK  CONST_76  H16  C9   C10  C17     0.00   0.0  0
 2HK  CONST_77  H17  C12  C11  C10   180.00   0.0  0
 2HK  Var_01    C5   C6   C7   N1     56.86  30.0  1
 2HK  Var_02    C5   C4   C3   N1    -56.29  30.0  1
 2HK  Var_03    C4   C5   C6   C7    -53.64  30.0  1
 2HK  Var_04    C4   C3   N1   C7     58.75  30.0  1
 2HK  Var_05    C3   N1   C7   C6    -59.14  30.0  1
 2HK  Var_06    C3   C4   C5   C6     53.42  30.0  1
 2HK  Var_07    C8   C13  O2   C14  -179.39  30.0  1
 2HK  Var_08    C7   N1   C2   C1   -164.41  30.0  2
 2HK  Var_09    C2   C1   O1   C8    178.46  30.0  1
 2HK  Var_10    N1   C2   C1   O1     60.00  30.0  2
 2HK  Var_11    H18  C14  O2   C13   -61.12  30.0  3

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
 2HK  plan-1  O3   0.020
 2HK  plan-1  C28  0.020
 2HK  plan-1  C27  0.020
 2HK  plan-1  C26  0.020
 2HK  plan-1  C29  0.020
 2HK  plan-1  C30  0.020
 2HK  plan-1  C25  0.020
 2HK  plan-1  C22  0.020
 2HK  plan-1  H28  0.020
 2HK  plan-1  H27  0.020
 2HK  plan-1  H30  0.020
 2HK  plan-1  H31  0.020
 2HK  plan-2  C25  0.020
 2HK  plan-2  C22  0.020
 2HK  plan-2  C21  0.020
 2HK  plan-2  C20  0.020
 2HK  plan-2  C23  0.020
 2HK  plan-2  C24  0.020
 2HK  plan-2  C19  0.020
 2HK  plan-2  C18  0.020
 2HK  plan-2  H24  0.020
 2HK  plan-2  H23  0.020
 2HK  plan-2  H25  0.020
 2HK  plan-2  H26  0.020
 2HK  plan-3  C19  0.020
 2HK  plan-3  C18  0.020
 2HK  plan-3  N3   0.020
 2HK  plan-3  N2   0.020
 2HK  plan-3  C17  0.020
 2HK  plan-3  C10  0.020
 2HK  plan-3  C9   0.020
 2HK  plan-3  C16  0.020
 2HK  plan-3  C15  0.020
 2HK  plan-3  C11  0.020
 2HK  plan-3  C12  0.020
 2HK  plan-3  C13  0.020
 2HK  plan-3  O2   0.020
 2HK  plan-3  C8   0.020
 2HK  plan-3  O1   0.020
 2HK  plan-3  H32  0.020
 2HK  plan-3  H22  0.020
 2HK  plan-3  H16  0.020
 2HK  plan-3  H17  0.020

