# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 23:28:33 2021
#   Inital geometry file: a 204 line input string
#   Ligand name: N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CCC4(CC4)NC(=O)c5ccc(F)cc5
#
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
 68J  68J  N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide  ligand  83  44  .  2022-07-23  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_68J
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
 68J  C16  C  CH3   0  -0.632  14.0421  -38.9730  13.7384
 68J  C15  C  CT    0  -0.094  12.6333  -39.5063  13.4711
 68J  C17  C  CH3   0  -0.645  12.3183  -40.6010  14.4926
 68J  C18  C  CH3   0  -0.646  11.6343  -38.3563  13.6229
 68J  C14  C  CH2   0  -0.395  12.6092  -40.0654  12.0407
 68J  C13  C  CH2   0  -0.291  11.2741  -40.6348  11.5681
 68J  N2   N  NH1   0  -0.615  11.3296  -41.0829  10.1920
 68J  C12  C  C     0   0.534  11.8171  -42.2760   9.8194
 68J  O1   O  O     0  -0.503  12.1493  -43.1452  10.6157
 68J  C11  C  CH2   0  -0.561  11.9730  -42.4634   8.3270
 68J  C10  C  CH2   0  -0.531  13.4655  -42.4484   7.9537
 68J  C8   C  CR6   0  -0.001  14.2021  -41.2699   8.5235
 68J  C7   C  CR6   0   0.383  13.9366  -39.9261   8.0810
 68J  N1   N  N     0  -0.500  14.5014  -38.8694   8.6117
 68J  N3   N  NH2   0  -0.834  13.0201  -39.7147   7.0948
 68J  C9   C  CR16  0  -0.247  15.1078  -41.4215   9.5267
 68J  C5   C  CR66  0   0.101  15.7472  -40.3021  10.1140
 68J  C6   C  CR16  0  -0.345  16.6944  -40.4161  11.1453
 68J  C4   C  CR66  0   0.210  15.3883  -39.0291   9.6196
 68J  C3   C  CR16  0  -0.299  15.9882  -37.8921  10.1989
 68J  C2   C  CR16  0  -0.289  16.9027  -38.0274  11.2106
 68J  C1   C  CR6   0   0.012  17.2788  -39.2983  11.6947
 68J  C19  C  CR6   0   0.065  18.2606  -39.4057  12.7937
 68J  C24  C  CR16  0  -0.296  17.9952  -38.7955  14.0172
 68J  C23  C  CR16  0  -0.243  18.8885  -38.8834  15.0743
 68J  C22  C  CR16  0  -0.257  20.0747  -39.5891  14.9195
 68J  C21  C  CR16  0  -0.304  20.3651  -40.1890  13.7061
 68J  C20  C  CR6   0  -0.112  19.4717  -40.1014  12.6337
 68J  C25  C  CSP   0   0.164  19.8216  -40.6811  11.3780
 68J  C26  C  CSP   0   0.013  20.1278  -41.1629  10.3165
 68J  C27  C  CH2   0  -0.614  20.4555  -41.7334   9.0209
 68J  C28  C  CT    0   0.185  19.9605  -40.9123   7.8343
 68J  C29  C  CH2   0  -0.471  20.0193  -39.4197   7.8552
 68J  C30  C  CH2   0  -0.511  18.6962  -40.1181   7.9289
 68J  N4   N  NH1   0  -0.688  20.1971  -41.5539   6.5793
 68J  C31  C  C     0   0.542  21.4039  -41.5544   5.9771
 68J  O2   O  O     0  -0.476  22.3826  -41.0003   6.4536
 68J  C32  C  CR6   0  -0.050  21.4860  -42.2816   4.6742
 68J  C33  C  CR16  0  -0.251  22.7319  -42.7517   4.2630
 68J  C34  C  CR16  0  -0.399  22.8764  -43.4302   3.0650
 68J  C35  C  CR6   0   0.533  21.7587  -43.6165   2.2730
 68J  F1   F  F     0  -0.308  21.8911  -44.2692   1.1114
 68J  C36  C  CR16  0  -0.398  20.5114  -43.1477   2.6379
 68J  C37  C  CR16  0  -0.273  20.3827  -42.4800   3.8458
 68J  H1   H  HCH3  0   0.217  14.1193  -38.5565  14.7455
 68J  H2   H  HCH3  0   0.224  14.7899  -39.7625  13.6416
 68J  H3   H  HCH3  0   0.221  14.3103  -38.1886  13.0274
 68J  H4   H  HCH3  0   0.223  12.3841  -40.2095  15.5104
 68J  H5   H  HCH3  0   0.223  11.3133  -41.0079  14.3676
 68J  H6   H  HCH3  0   0.220  13.0251  -41.4304  14.4123
 68J  H7   H  HCH3  0   0.224  11.7273  -37.8924  14.6073
 68J  H8   H  HCH3  0   0.220  11.8096  -37.5810  12.8737
 68J  H9   H  HCH3  0   0.222  10.6001  -38.6900  13.5199
 68J  H10  H  HCH2  0   0.229  13.3722  -40.8442  11.9485
 68J  H11  H  HCH2  0   0.221  12.9117  -39.2702  11.3502
 68J  H12  H  HCH2  0   0.244  10.4863  -39.8839  11.6279
 68J  H13  H  HCH2  0   0.237  10.9618  -41.4743  12.1900
 68J  H14  H  HNH1  0   0.396  11.1500  -40.3990   9.4745
 68J  H15  H  HCH2  0   0.248  11.4307  -41.6950   7.7760
 68J  H16  H  HCH2  0   0.274  11.5469  -43.4265   8.0417
 68J  H17  H  HCH2  0   0.267  13.9319  -43.3622   8.3239
 68J  H18  H  HCH2  0   0.264  13.5566  -42.4857   6.8643
 68J  H19  H  HNH2  0   0.387  13.0158  -38.7915   6.6911
 68J  H20  H  HNH2  0   0.397  12.8440  -40.4489   6.4293
 68J  H21  H  HCR6  0   0.256  15.3435  -42.4142   9.8940
 68J  H22  H  HCR6  0   0.249  16.9584  -41.4040  11.5057
 68J  H23  H  HCR6  0   0.250  15.7169  -36.9119   9.8272
 68J  H24  H  HCR6  0   0.250  17.3572  -37.1436  11.6417
 68J  H25  H  HCR6  0   0.262  17.0643  -38.2554  14.1428
 68J  H26  H  HCR6  0   0.262  18.6562  -38.4063  16.0175
 68J  H27  H  HCR6  0   0.262  20.7754  -39.6674  15.7400
 68J  H28  H  HCR6  0   0.257  21.2962  -40.7252  13.5758
 68J  H29  H  HCH2  0   0.273  20.0242  -42.7374   8.9544
 68J  H30  H  HCH2  0   0.277  21.5391  -41.8556   8.9418
 68J  H31  H  HCH2  0   0.256  20.3929  -38.9442   8.7534
 68J  H32  H  HCH2  0   0.260  20.2858  -38.9151   6.9359
 68J  H33  H  HCH2  0   0.258  18.0550  -40.0964   7.0566
 68J  H34  H  HCH2  0   0.283  18.1690  -40.1121   8.8739
 68J  H35  H  HNH1  0   0.407  19.4793  -42.1743   6.2389
 68J  H36  H  HCR6  0   0.271  23.6008  -42.5950   4.8875
 68J  H37  H  HCR6  0   0.287  23.8412  -43.8057   2.7511
 68J  H38  H  HCR6  0   0.288  19.6567  -43.2944   1.9912
 68J  H39  H  HCR6  0   0.270  19.4068  -42.0969   4.1144

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
 68J  F1   C35  single    1.339  0.020  1.339
 68J  C35  C36  aromatic  1.381  0.020  1.381
 68J  C35  C34  aromatic  1.383  0.020  1.383
 68J  C36  C37  aromatic  1.386  0.020  1.386
 68J  C34  C33  aromatic  1.384  0.020  1.384
 68J  C37  C32  aromatic  1.394  0.020  1.394
 68J  C33  C32  aromatic  1.394  0.020  1.394
 68J  C32  C31  single    1.494  0.020  1.494
 68J  C31  O2   double    1.221  0.020  1.221
 68J  C31  N4   single    1.349  0.020  1.349
 68J  N3   C7   single    1.363  0.020  1.363
 68J  N4   C28  single    1.429  0.020  1.429
 68J  C7   N1   aromatic  1.310  0.020  1.310
 68J  C7   C8   aromatic  1.439  0.020  1.439
 68J  C28  C29  single    1.494  0.020  1.494
 68J  C28  C30  single    1.496  0.020  1.496
 68J  C28  C27  single    1.526  0.020  1.526
 68J  C10  C11  single    1.539  0.020  1.539
 68J  C10  C8   single    1.502  0.020  1.502
 68J  N1   C4   aromatic  1.352  0.020  1.352
 68J  C29  C30  single    1.498  0.020  1.498
 68J  C11  C12  single    1.512  0.020  1.512
 68J  C8   C9   aromatic  1.360  0.020  1.360
 68J  C27  C26  single    1.453  0.020  1.453
 68J  C4   C3   aromatic  1.410  0.020  1.410
 68J  C4   C5   aromatic  1.412  0.020  1.412
 68J  C3   C2   aromatic  1.370  0.020  1.370
 68J  C9   C5   aromatic  1.417  0.020  1.417
 68J  C12  N2   single    1.342  0.020  1.342
 68J  C12  O1   double    1.225  0.020  1.225
 68J  N2   C13  single    1.448  0.020  1.448
 68J  C5   C6   aromatic  1.405  0.020  1.405
 68J  C26  C25  triple    1.205  0.020  1.205
 68J  C2   C1   aromatic  1.411  0.020  1.411
 68J  C13  C14  single    1.526  0.020  1.526
 68J  C6   C1   aromatic  1.376  0.020  1.376
 68J  C25  C20  single    1.427  0.020  1.427
 68J  C14  C15  single    1.536  0.020  1.536
 68J  C1   C19  single    1.478  0.020  1.478
 68J  C20  C19  aromatic  1.406  0.020  1.406
 68J  C20  C21  aromatic  1.399  0.020  1.399
 68J  C19  C24  aromatic  1.393  0.020  1.393
 68J  C18  C15  single    1.531  0.020  1.531
 68J  C15  C16  single    1.530  0.020  1.530
 68J  C15  C17  single    1.530  0.020  1.530
 68J  C21  C22  aromatic  1.384  0.020  1.384
 68J  C24  C23  aromatic  1.387  0.020  1.387
 68J  C22  C23  aromatic  1.389  0.020  1.389
 68J  C16  H1   single    0.970  0.020  1.090
 68J  C16  H2   single    0.970  0.020  1.090
 68J  C16  H3   single    0.970  0.020  1.090
 68J  C17  H4   single    0.970  0.020  1.090
 68J  C17  H5   single    0.970  0.020  1.090
 68J  C17  H6   single    0.970  0.020  1.090
 68J  C18  H7   single    0.970  0.020  1.090
 68J  C18  H8   single    0.970  0.020  1.090
 68J  C18  H9   single    0.970  0.020  1.090
 68J  C14  H10  single    0.970  0.020  1.090
 68J  C14  H11  single    0.970  0.020  1.090
 68J  C13  H12  single    0.970  0.020  1.090
 68J  C13  H13  single    0.970  0.020  1.090
 68J  N2   H14  single    0.860  0.020  1.020
 68J  C11  H15  single    0.970  0.020  1.090
 68J  C11  H16  single    0.970  0.020  1.090
 68J  C10  H17  single    0.970  0.020  1.090
 68J  C10  H18  single    0.970  0.020  1.090
 68J  N3   H19  single    0.890  0.020  1.040
 68J  N3   H20  single    0.890  0.020  1.040
 68J  C9   H21  single    0.930  0.020  1.080
 68J  C6   H22  single    0.930  0.020  1.080
 68J  C3   H23  single    0.930  0.020  1.080
 68J  C2   H24  single    0.930  0.020  1.080
 68J  C24  H25  single    0.930  0.020  1.080
 68J  C23  H26  single    0.930  0.020  1.080
 68J  C22  H27  single    0.930  0.020  1.080
 68J  C21  H28  single    0.930  0.020  1.080
 68J  C27  H29  single    0.970  0.020  1.090
 68J  C27  H30  single    0.970  0.020  1.090
 68J  C29  H31  single    0.970  0.020  1.090
 68J  C29  H32  single    0.970  0.020  1.090
 68J  C30  H33  single    0.970  0.020  1.090
 68J  C30  H34  single    0.970  0.020  1.090
 68J  N4   H35  single    0.860  0.020  1.020
 68J  C33  H36  single    0.930  0.020  1.080
 68J  C34  H37  single    0.930  0.020  1.080
 68J  C36  H38  single    0.930  0.020  1.080
 68J  C37  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
 68J  H3   C16  H2   107.07  3.000
 68J  H3   C16  H1   108.00  3.000
 68J  H2   C16  H1   108.00  3.000
 68J  H3   C16  C15  111.27  3.000
 68J  H2   C16  C15  111.30  3.000
 68J  H1   C16  C15  111.04  3.000
 68J  C14  C15  C18  110.83  3.000
 68J  C18  C15  C17  109.69  3.000
 68J  C14  C15  C17  110.98  3.000
 68J  C17  C15  C16  108.80  3.000
 68J  C18  C15  C16  108.77  3.000
 68J  C14  C15  C16  107.70  3.000
 68J  H6   C17  H5   107.71  3.000
 68J  H6   C17  H4   107.55  3.000
 68J  H5   C17  H4   107.19  3.000
 68J  H6   C17  C15  111.16  3.000
 68J  H5   C17  C15  112.32  3.000
 68J  H4   C17  C15  110.69  3.000
 68J  H9   C18  H8   107.71  3.000
 68J  H9   C18  H7   107.19  3.000
 68J  H8   C18  H7   107.64  3.000
 68J  H9   C18  C15  112.29  3.000
 68J  H8   C18  C15  111.12  3.000
 68J  H7   C18  C15  110.67  3.000
 68J  H11  C14  H10  105.72  3.000
 68J  H11  C14  C13  108.49  3.000
 68J  H10  C14  C13  108.57  3.000
 68J  H11  C14  C15  108.56  3.000
 68J  H10  C14  C15  109.06  3.000
 68J  C13  C14  C15  115.96  3.000
 68J  H13  C13  H12  106.99  3.000
 68J  H13  C13  N2   108.34  3.000
 68J  H12  C13  N2   107.03  3.000
 68J  H13  C13  C14  111.17  3.000
 68J  H12  C13  C14  110.99  3.000
 68J  N2   C13  C14  112.09  3.000
 68J  H14  N2   C12  118.08  3.000
 68J  H14  N2   C13  117.38  3.000
 68J  C12  N2   C13  123.57  3.000
 68J  C11  C12  O1   121.72  3.000
 68J  O1   C12  N2   123.31  3.000
 68J  C11  C12  N2   114.95  3.000
 68J  H16  C11  H15  107.20  3.000
 68J  H16  C11  C10  108.91  3.000
 68J  H15  C11  C10  110.68  3.000
 68J  H16  C11  C12  109.10  3.000
 68J  H15  C11  C12  111.11  3.000
 68J  C10  C11  C12  109.77  3.000
 68J  H18  C10  H17  105.90  3.000
 68J  H18  C10  C8   111.32  3.000
 68J  H17  C10  C8   108.59  3.000
 68J  H18  C10  C11  108.79  3.000
 68J  H17  C10  C11  108.93  3.000
 68J  C8   C10  C11  113.04  3.000
 68J  C9   C8   C7   116.98  3.000
 68J  C9   C8   C10  121.26  3.000
 68J  C7   C8   C10  121.69  3.000
 68J  N3   C7   N1   117.24  3.000
 68J  N1   C7   C8   123.28  3.000
 68J  N3   C7   C8   119.43  3.000
 68J  C4   N1   C7   119.30  3.000
 68J  H20  N3   H19  113.75  3.000
 68J  H20  N3   C7   118.88  3.000
 68J  H19  N3   C7   115.78  3.000
 68J  H21  C9   C5   119.00  3.000
 68J  H21  C9   C8   119.78  3.000
 68J  C5   C9   C8   121.21  3.000
 68J  C4   C5   C6   120.10  3.000
 68J  C6   C5   C9   122.99  3.000
 68J  C4   C5   C9   116.91  3.000
 68J  H22  C6   C1   120.28  3.000
 68J  H22  C6   C5   118.82  3.000
 68J  C1   C6   C5   120.90  3.000
 68J  C3   C4   C5   118.36  3.000
 68J  C5   C4   N1   122.29  3.000
 68J  C3   C4   N1   119.35  3.000
 68J  H23  C3   C2   120.66  3.000
 68J  H23  C3   C4   118.83  3.000
 68J  C2   C3   C4   120.50  3.000
 68J  H24  C2   C1   119.11  3.000
 68J  H24  C2   C3   119.55  3.000
 68J  C1   C2   C3   121.34  3.000
 68J  C19  C1   C2   119.85  3.000
 68J  C19  C1   C6   121.34  3.000
 68J  C2   C1   C6   118.79  3.000
 68J  C20  C19  C24  118.75  3.000
 68J  C24  C19  C1   119.66  3.000
 68J  C20  C19  C1   121.58  3.000
 68J  H25  C24  C23  119.77  3.000
 68J  H25  C24  C19  118.95  3.000
 68J  C23  C24  C19  121.27  3.000
 68J  H26  C23  C22  120.30  3.000
 68J  H26  C23  C24  119.88  3.000
 68J  C22  C23  C24  119.82  3.000
 68J  H27  C22  C21  119.84  3.000
 68J  H27  C22  C23  120.36  3.000
 68J  C21  C22  C23  119.80  3.000
 68J  H28  C21  C20  119.22  3.000
 68J  H28  C21  C22  120.05  3.000
 68J  C20  C21  C22  120.73  3.000
 68J  C25  C20  C21  119.53  3.000
 68J  C21  C20  C19  119.60  3.000
 68J  C25  C20  C19  120.84  3.000
 68J  C26  C25  C20  180.00  3.000
 68J  C27  C26  C25  180.00  3.000
 68J  H30  C27  H29  106.47  3.000
 68J  H30  C27  C28  108.99  3.000
 68J  H29  C27  C28  108.58  3.000
 68J  H30  C27  C26  109.39  3.000
 68J  H29  C27  C26  108.99  3.000
 68J  C28  C27  C26  114.14  3.000
 68J  N4   C28  C30  115.70  3.000
 68J  C30  C28  C29   60.14  3.000
 68J  N4   C28  C29  117.02  3.000
 68J  C30  C28  C27  120.72  3.000
 68J  C29  C28  C27  120.94  3.000
 68J  N4   C28  C27  112.81  3.000
 68J  H32  C29  H31  114.52  3.000
 68J  H32  C29  C30  118.47  3.000
 68J  H31  C29  C30  117.95  3.000
 68J  H32  C29  C28  117.64  3.000
 68J  H31  C29  C28  117.64  3.000
 68J  C30  C29  C28   60.00  3.000
 68J  H34  C30  H33  114.51  3.000
 68J  H34  C30  C29  118.08  3.000
 68J  H33  C30  C29  118.30  3.000
 68J  H34  C30  C28  118.03  3.000
 68J  H33  C30  C28  117.40  3.000
 68J  C29  C30  C28   59.86  3.000
 68J  H35  N4   C31  119.09  3.000
 68J  H35  N4   C28  117.06  3.000
 68J  C31  N4   C28  122.71  3.000
 68J  C32  C31  O2   121.12  3.000
 68J  O2   C31  N4   122.86  3.000
 68J  C32  C31  N4   116.01  3.000
 68J  C37  C32  C33  118.96  3.000
 68J  C33  C32  C31  118.07  3.000
 68J  C37  C32  C31  122.95  3.000
 68J  H36  C33  C34  119.13  3.000
 68J  H36  C33  C32  119.94  3.000
 68J  C34  C33  C32  120.93  3.000
 68J  H37  C34  C35  120.53  3.000
 68J  H37  C34  C33  120.95  3.000
 68J  C35  C34  C33  118.51  3.000
 68J  C36  C35  F1   118.93  3.000
 68J  C36  C35  C34  122.20  3.000
 68J  F1   C35  C34  118.86  3.000
 68J  H38  C36  C37  120.86  3.000
 68J  H38  C36  C35  120.63  3.000
 68J  C37  C36  C35  118.51  3.000
 68J  H39  C37  C36  118.07  3.000
 68J  H39  C37  C32  121.05  3.000
 68J  C36  C37  C32  120.87  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
 68J  CONST_01  C4   N1   C7   C8      0.00   0.0  0
 68J  CONST_02  C4   C5   C9   C8      0.00   0.0  0
 68J  CONST_03  C6   C5   C9   C8    180.00   0.0  0
 68J  CONST_04  C3   C4   N1   C7    180.00   0.0  0
 68J  CONST_05  C5   C4   N1   C7      0.00   0.0  0
 68J  CONST_06  C5   C9   C8   C7      0.00   0.0  0
 68J  CONST_07  C9   C8   C7   N1      0.00   0.0  0
 68J  CONST_08  C2   C3   C4   N1    180.00   0.0  0
 68J  CONST_09  C9   C5   C4   N1      0.00   0.0  0
 68J  CONST_10  C6   C5   C4   N1    180.00   0.0  0
 68J  CONST_11  C3   C4   C5   C9    180.00   0.0  0
 68J  CONST_12  C1   C6   C5   C9    180.00   0.0  0
 68J  CONST_13  C2   C3   C4   C5      0.00   0.0  0
 68J  CONST_14  C2   C1   C6   C5      0.00   0.0  0
 68J  CONST_15  C19  C1   C6   C5    180.00   0.0  0
 68J  CONST_16  C3   C4   C5   C6      0.00   0.0  0
 68J  CONST_17  C3   C2   C1   C6      0.00   0.0  0
 68J  CONST_20  C1   C2   C3   C4      0.00   0.0  0
 68J  CONST_21  C1   C6   C5   C4      0.00   0.0  0
 68J  CONST_22  C19  C1   C2   C3    180.00   0.0  0
 68J  CONST_25  C21  C20  C19  C1    180.00   0.0  0
 68J  CONST_26  C23  C24  C19  C1    180.00   0.0  0
 68J  CONST_27  C22  C21  C20  C19     0.00   0.0  0
 68J  CONST_28  C22  C23  C24  C19     0.00   0.0  0
 68J  CONST_29  C21  C20  C19  C24     0.00   0.0  0
 68J  CONST_30  C21  C22  C23  C24     0.00   0.0  0
 68J  CONST_31  C20  C19  C24  C23     0.00   0.0  0
 68J  CONST_32  C20  C21  C22  C23     0.00   0.0  0
 68J  CONST_33  C35  C36  C37  C32     0.00   0.0  0
 68J  CONST_34  C35  C34  C33  C32     0.00   0.0  0
 68J  CONST_35  C36  C35  C34  C33     0.00   0.0  0
 68J  CONST_36  C36  C37  C32  C33     0.00   0.0  0
 68J  CONST_37  C37  C36  C35  C34     0.00   0.0  0
 68J  CONST_38  C37  C32  C33  C34     0.00   0.0  0
 68J  CONST_39  N1   C7   C8   C10   180.00   0.0  0
 68J  CONST_40  C5   C9   C8   C10   180.00   0.0  0
 68J  CONST_41  C4   N1   C7   N3    180.00   0.0  0
 68J  CONST_42  C9   C8   C7   N3    180.00   0.0  0
 68J  CONST_43  C25  C20  C19  C1      0.00   0.0  0
 68J  CONST_44  C25  C20  C19  C24   180.00   0.0  0
 68J  CONST_45  C25  C20  C21  C22   180.00   0.0  0
 68J  CONST_46  C36  C37  C32  C31   180.00   0.0  0
 68J  CONST_47  C34  C33  C32  C31   180.00   0.0  0
 68J  CONST_48  F1   C35  C34  C33   180.00   0.0  0
 68J  CONST_49  C37  C36  C35  F1    180.00   0.0  0
 68J  CONST_50  H21  C9   C8   C7    180.00   0.0  0
 68J  CONST_51  H23  C3   C4   N1      0.00   0.0  0
 68J  CONST_52  H22  C6   C5   C9      0.00   0.0  0
 68J  CONST_53  H24  C2   C1   C6    180.00   0.0  0
 68J  CONST_54  H25  C24  C19  C1      0.00   0.0  0
 68J  CONST_55  H28  C21  C20  C19   180.00   0.0  0
 68J  CONST_56  H26  C23  C24  C19   180.00   0.0  0
 68J  CONST_57  H27  C22  C23  C24   180.00   0.0  0
 68J  CONST_58  H38  C36  C37  C32   180.00   0.0  0
 68J  CONST_59  H37  C34  C33  C32   180.00   0.0  0
 68J  CONST_60  H39  C37  C32  C33   180.00   0.0  0
 68J  CONST_61  H36  C33  C34  C35   180.00   0.0  0
 68J  CONST_62  C32  C31  N4   C28   180.00   0.0  0
 68J  CONST_63  H19  N3   C7   C8    180.00   0.0  0
 68J  CONST_65  O2   C31  N4   C28     0.00   0.0  0
 68J  CONST_66  H35  N4   C31  C32     0.00   0.0  0
 68J  CONST_67  C11  C12  N2   C13   180.00   0.0  0
 68J  CONST_68  O1   C12  N2   C13     0.00   0.0  0
 68J  CONST_69  H14  N2   C12  O1    180.00   0.0  0
 68J  Var_01    C30  C29  C28  C27  -110.03  30.0  1
 68J  Var_02    H33  C30  C29  C28  -106.97  30.0  1
 68J  Var_03    C7   C8   C10  C11   -67.40  30.0  2
 68J  Var_04    C29  C28  C27  C26    39.25  30.0  1
 68J  Var_05    C31  N4   C28  C29    68.55  30.0  1
 68J  Var_06    C37  C32  C31  N4     25.36  30.0  2
 68J  Var_07    C8   C10  C11  C12   -50.28  30.0  2
 68J  Var_08    C28  C27  C26  C25    41.53  30.0  2
 68J  Var_09    C13  C14  C15  C16  -179.23  30.0  3
 68J  Var_10    N2   C13  C14  C15   177.42  30.0  2
 68J  Var_11    C12  N2   C13  C14    81.95  30.0  1
 68J  Var_12    C10  C11  C12  N2    108.35  30.0  1
 68J  Var_13    H7   C18  C15  C16   -55.83  30.0  3
 68J  Var_14    H4   C17  C15  C16    58.94  30.0  3
 68J  Var_15    H1   C16  C15  C17   -59.85  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
 68J  chir_01  C28  C29  C30  C27  both

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
 68J  plan-1  C1   0.020
 68J  plan-1  C19  0.020
 68J  plan-1  C24  0.020
 68J  plan-1  C23  0.020
 68J  plan-1  C22  0.020
 68J  plan-1  C21  0.020
 68J  plan-1  C20  0.020
 68J  plan-1  C25  0.020
 68J  plan-1  C26  0.020
 68J  plan-1  H25  0.020
 68J  plan-1  H26  0.020
 68J  plan-1  H27  0.020
 68J  plan-1  H28  0.020
 68J  plan-2  C31  0.020
 68J  plan-2  C32  0.020
 68J  plan-2  C33  0.020
 68J  plan-2  C34  0.020
 68J  plan-2  C35  0.020
 68J  plan-2  F1   0.020
 68J  plan-2  C36  0.020
 68J  plan-2  C37  0.020
 68J  plan-2  H36  0.020
 68J  plan-2  H37  0.020
 68J  plan-2  H38  0.020
 68J  plan-2  H39  0.020
 68J  plan-3  C10  0.020
 68J  plan-3  C8   0.020
 68J  plan-3  C7   0.020
 68J  plan-3  N1   0.020
 68J  plan-3  N3   0.020
 68J  plan-3  C9   0.020
 68J  plan-3  C5   0.020
 68J  plan-3  C6   0.020
 68J  plan-3  C4   0.020
 68J  plan-3  C3   0.020
 68J  plan-3  C2   0.020
 68J  plan-3  C1   0.020
 68J  plan-3  C19  0.020
 68J  plan-3  H21  0.020
 68J  plan-3  H22  0.020
 68J  plan-3  H23  0.020
 68J  plan-3  H24  0.020
 68J  plan-4  C28  0.020
 68J  plan-4  N4   0.020
 68J  plan-4  C31  0.020
 68J  plan-4  O2   0.020
 68J  plan-4  C32  0.020
 68J  plan-4  H35  0.020
 68J  plan-5  C7   0.020
 68J  plan-5  N3   0.020
 68J  plan-5  H19  0.020
 68J  plan-5  H20  0.020
 68J  plan-6  C13  0.020
 68J  plan-6  N2   0.020
 68J  plan-6  C12  0.020
 68J  plan-6  O1   0.020
 68J  plan-6  C11  0.020
 68J  plan-6  H14  0.020

