# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 18:02:35 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4
#
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
 68K  68K  N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide  ligand  86  46  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_68K
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
 68K  C16  C  CH3   0  -0.646   -8.9430  -3.0496  -2.6915
 68K  C15  C  CT    0  -0.098   -8.4011  -3.6667  -1.4005
 68K  C17  C  CH3   0  -0.646   -9.4949  -3.6625  -0.3309
 68K  C18  C  CH3   0  -0.635   -7.9939  -5.1143  -1.6837
 68K  C14  C  CH2   0  -0.441   -7.1508  -2.9168  -0.9103
 68K  C13  C  CH2   0  -0.245   -7.3701  -1.4576  -0.5395
 68K  N2   N  NH1   0  -0.646   -6.1192  -0.8532  -0.1257
 68K  C12  C  C     0   0.570   -6.0523   0.3279   0.5054
 68K  O1   O  O     0  -0.507   -7.0482   0.9857   0.7789
 68K  C11  C  CH2   0  -0.580   -4.6524   0.7742   0.8790
 68K  C10  C  CH2   0  -0.539   -4.5707   2.2692   1.1832
 68K  C8   C  CR6   0   0.028   -3.1851   2.6893   1.5791
 68K  C7   C  CR6   0   0.386   -2.6408   2.3691   2.8732
 68K  N1   N  N     0  -0.497   -1.4204   2.6838   3.2364
 68K  N3   N  NH2   0  -0.833   -3.3962   1.6718   3.7652
 68K  C9   C  CR16  0  -0.267   -2.3769   3.3679   0.7203
 68K  C5   C  CR66  0   0.107   -1.0570   3.7316   1.0842
 68K  C6   C  CR16  0  -0.368   -0.1935   4.4422   0.2300
 68K  C4   C  CR66  0   0.197   -0.6216   3.3481   2.3713
 68K  C3   C  CR16  0  -0.297    0.6903   3.6928   2.7625
 68K  C2   C  CR16  0  -0.297    1.5132   4.3830   1.9115
 68K  C1   C  CR6   0   0.029    1.0834   4.7701   0.6221
 68K  C19  C  CR6   0   0.029    1.9739   5.5465  -0.2745
 68K  C24  C  CR16  0  -0.283    1.6153   6.8510  -0.6114
 68K  C23  C  CR16  0  -0.259    2.4107   7.6228  -1.4458
 68K  C22  C  CR16  0  -0.251    3.5855   7.0893  -1.9544
 68K  C21  C  CR16  0  -0.308    3.9457   5.7892  -1.6298
 68K  C20  C  CR6   0   0.105    3.1566   5.0007  -0.7956
 68K  C25  C  CH2   0  -0.535    3.5417   3.5664  -0.5557
 68K  C26  C  CH2   0  -0.489    2.7621   2.6163  -1.4772
 68K  C27  C  CR6   0   0.253    3.1124   1.1816  -1.2162
 68K  C28  C  CR16  0  -0.340    2.2334   0.3238  -0.5637
 68K  C29  C  CR16  0  -0.180    2.5975  -0.9889  -0.3165
 68K  N4   N  N     0  -0.411    4.3170   0.7666  -1.6032
 68K  C31  C  CR16  0  -0.149    4.6685  -0.4868  -1.3773
 68K  C30  C  CR6   0   0.274    3.8507  -1.4185  -0.7401
 68K  N5   N  NH1   0  -0.759    4.3482  -2.7087  -0.5334
 68K  C32  C  C     0   0.528    3.6222  -3.8573  -0.5780
 68K  O2   O  O     0  -0.456    2.4249  -3.8815  -0.7994
 68K  C33  C  CR6   0  -0.062    4.3998  -5.1075  -0.3460
 68K  C34  C  CR16  0  -0.271    5.5572  -5.1404   0.4295
 68K  C35  C  CR16  0  -0.397    6.2347  -6.3305   0.6412
 68K  C36  C  CR6   0   0.536    5.7403  -7.4830   0.0618
 68K  F1   F  F     0  -0.306    6.3930  -8.6348   0.2573
 68K  C37  C  CR16  0  -0.399    4.5917  -7.4879  -0.7083
 68K  C38  C  CR16  0  -0.246    3.9189  -6.2934  -0.8988
 68K  H1   H  HCH3  0   0.223   -8.1798  -3.0309  -3.4728
 68K  H2   H  HCH3  0   0.226   -9.7870  -3.6331  -3.0653
 68K  H3   H  HCH3  0   0.225   -9.2961  -2.0271  -2.5477
 68K  H4   H  HCH3  0   0.227  -10.3472  -4.2652  -0.6523
 68K  H5   H  HCH3  0   0.223   -9.1312  -4.0792   0.6112
 68K  H6   H  HCH3  0   0.225   -9.8707  -2.6585  -0.1260
 68K  H7   H  HCH3  0   0.222   -7.2094  -5.1655  -2.4422
 68K  H8   H  HCH3  0   0.222   -7.6184  -5.6052  -0.7831
 68K  H9   H  HCH3  0   0.224   -8.8443  -5.6951  -2.0475
 68K  H10  H  HCH2  0   0.232   -6.7476  -3.4424  -0.0375
 68K  H11  H  HCH2  0   0.229   -6.3837  -2.9751  -1.6915
 68K  H12  H  HCH2  0   0.231   -7.7887  -0.9017  -1.3836
 68K  H13  H  HCH2  0   0.235   -8.0863  -1.3768   0.2797
 68K  H14  H  HNH1  0   0.398   -5.2611  -1.3248  -0.3630
 68K  H15  H  HCH2  0   0.278   -4.3320   0.1891   1.7464
 68K  H16  H  HCH2  0   0.270   -3.9545   0.5213   0.0770
 68K  H17  H  HCH2  0   0.268   -4.8679   2.8354   0.2988
 68K  H18  H  HCH2  0   0.251   -5.2941   2.5336   1.9591
 68K  H19  H  HNH2  0   0.395   -4.3988   1.7053   3.6909
 68K  H20  H  HNH2  0   0.388   -3.0563   1.6518   4.7132
 68K  H21  H  HCR6  0   0.258   -2.7465   3.6382  -0.2632
 68K  H22  H  HCR6  0   0.252   -0.5483   4.7250  -0.7552
 68K  H23  H  HCR6  0   0.252    1.0304   3.4110   3.7512
 68K  H24  H  HCR6  0   0.256    2.5101   4.6538   2.2381
 68K  H25  H  HCR6  0   0.248    0.7031   7.2682  -0.2022
 68K  H26  H  HCR6  0   0.254    2.1166   8.6350  -1.6913
 68K  H27  H  HCR6  0   0.254    4.2185   7.6795  -2.6044
 68K  H28  H  HCR6  0   0.247    4.8583   5.3709  -2.0382
 68K  H29  H  HCH2  0   0.254    4.6103   3.4387  -0.7398
 68K  H30  H  HCH2  0   0.258    3.3675   3.2765   0.4819
 68K  H31  H  HCH2  0   0.256    1.6902   2.7639  -1.3341
 68K  H32  H  HCH2  0   0.253    2.9846   2.8648  -2.5179
 68K  H33  H  HCR6  0   0.262    1.2641   0.6811  -0.2411
 68K  H34  H  HCR6  0   0.283    1.9189  -1.6459   0.2062
 68K  H35  H  HCR6  0   0.272    5.6566  -0.7846  -1.7168
 68K  H36  H  HNH1  0   0.420    5.3531  -2.7946  -0.5531
 68K  H37  H  HCR6  0   0.277    5.9356  -4.2460   0.9071
 68K  H38  H  HCR6  0   0.291    7.1269  -6.3596   1.2520
 68K  H39  H  HCR6  0   0.289    4.2287  -8.4074  -1.1478
 68K  H40  H  HCR6  0   0.275    3.0166  -6.2842  -1.4951

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
 68K  C23  C22  aromatic  1.387  0.020  1.387
 68K  C23  C24  aromatic  1.387  0.020  1.387
 68K  C22  C21  aromatic  1.388  0.020  1.388
 68K  C17  C15  single    1.530  0.020  1.530
 68K  C24  C19  aromatic  1.394  0.020  1.394
 68K  C21  C20  aromatic  1.393  0.020  1.393
 68K  C16  C15  single    1.530  0.020  1.530
 68K  C18  C15  single    1.530  0.020  1.530
 68K  C15  C14  single    1.538  0.020  1.538
 68K  C19  C20  aromatic  1.403  0.020  1.403
 68K  C19  C1   single    1.483  0.020  1.483
 68K  C20  C25  single    1.504  0.020  1.504
 68K  C1   C6   aromatic  1.375  0.020  1.375
 68K  C1   C2   aromatic  1.413  0.020  1.413
 68K  C14  C13  single    1.521  0.020  1.521
 68K  C6   C5   aromatic  1.407  0.020  1.407
 68K  C25  C26  single    1.536  0.020  1.536
 68K  C13  N2   single    1.450  0.020  1.450
 68K  O1   C12  double    1.224  0.020  1.224
 68K  C2   C3   aromatic  1.370  0.020  1.370
 68K  C26  C27  single    1.500  0.020  1.500
 68K  C5   C9   aromatic  1.417  0.020  1.417
 68K  C5   C4   aromatic  1.412  0.020  1.412
 68K  C12  N2   single    1.341  0.020  1.341
 68K  C12  C11  single    1.516  0.020  1.516
 68K  C9   C8   aromatic  1.361  0.020  1.361
 68K  C3   C4   aromatic  1.412  0.020  1.412
 68K  C4   N1   aromatic  1.352  0.020  1.352
 68K  C11  C10  single    1.528  0.020  1.528
 68K  C27  C28  aromatic  1.391  0.020  1.391
 68K  C27  N4   aromatic  1.332  0.020  1.332
 68K  C8   C10  single    1.501  0.020  1.501
 68K  C8   C7   aromatic  1.440  0.020  1.440
 68K  C28  C29  aromatic  1.385  0.020  1.385
 68K  N1   C7   aromatic  1.312  0.020  1.312
 68K  N4   C31  aromatic  1.321  0.020  1.321
 68K  C7   N3   single    1.361  0.020  1.361
 68K  C29  C30  aromatic  1.391  0.020  1.391
 68K  C31  C30  aromatic  1.394  0.020  1.394
 68K  C30  N5   single    1.398  0.020  1.398
 68K  N5   C32  single    1.360  0.020  1.360
 68K  O2   C32  double    1.218  0.020  1.218
 68K  C32  C33  single    1.490  0.020  1.490
 68K  C33  C38  aromatic  1.394  0.020  1.394
 68K  C33  C34  aromatic  1.394  0.020  1.394
 68K  C38  C37  aromatic  1.384  0.020  1.384
 68K  C34  C35  aromatic  1.386  0.020  1.386
 68K  C37  C36  aromatic  1.383  0.020  1.383
 68K  C35  C36  aromatic  1.381  0.020  1.381
 68K  C36  F1   single    1.338  0.020  1.338
 68K  C16  H1   single    0.970  0.020  1.090
 68K  C16  H2   single    0.970  0.020  1.090
 68K  C16  H3   single    0.970  0.020  1.090
 68K  C17  H4   single    0.970  0.020  1.090
 68K  C17  H5   single    0.970  0.020  1.090
 68K  C17  H6   single    0.970  0.020  1.090
 68K  C18  H7   single    0.970  0.020  1.090
 68K  C18  H8   single    0.970  0.020  1.090
 68K  C18  H9   single    0.970  0.020  1.090
 68K  C14  H10  single    0.970  0.020  1.090
 68K  C14  H11  single    0.970  0.020  1.090
 68K  C13  H12  single    0.970  0.020  1.090
 68K  C13  H13  single    0.970  0.020  1.090
 68K  N2   H14  single    0.860  0.020  1.020
 68K  C11  H15  single    0.970  0.020  1.090
 68K  C11  H16  single    0.970  0.020  1.090
 68K  C10  H17  single    0.970  0.020  1.090
 68K  C10  H18  single    0.970  0.020  1.090
 68K  N3   H19  single    0.890  0.020  1.040
 68K  N3   H20  single    0.890  0.020  1.040
 68K  C9   H21  single    0.930  0.020  1.080
 68K  C6   H22  single    0.930  0.020  1.080
 68K  C3   H23  single    0.930  0.020  1.080
 68K  C2   H24  single    0.930  0.020  1.080
 68K  C24  H25  single    0.930  0.020  1.080
 68K  C23  H26  single    0.930  0.020  1.080
 68K  C22  H27  single    0.930  0.020  1.080
 68K  C21  H28  single    0.930  0.020  1.080
 68K  C25  H29  single    0.970  0.020  1.090
 68K  C25  H30  single    0.970  0.020  1.090
 68K  C26  H31  single    0.970  0.020  1.090
 68K  C26  H32  single    0.970  0.020  1.090
 68K  C28  H33  single    0.930  0.020  1.080
 68K  C29  H34  single    0.930  0.020  1.080
 68K  C31  H35  single    0.930  0.020  1.080
 68K  N5   H36  single    0.860  0.020  1.020
 68K  C34  H37  single    0.930  0.020  1.080
 68K  C35  H38  single    0.930  0.020  1.080
 68K  C37  H39  single    0.930  0.020  1.080
 68K  C38  H40  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
 68K  H3   C16  H2   107.19  3.000
 68K  H3   C16  H1   107.71  3.000
 68K  H2   C16  H1   107.72  3.000
 68K  H3   C16  C15  112.41  3.000
 68K  H2   C16  C15  110.31  3.000
 68K  H1   C16  C15  111.28  3.000
 68K  C14  C15  C18  107.69  3.000
 68K  C14  C15  C17  110.91  3.000
 68K  C18  C15  C17  108.80  3.000
 68K  C14  C15  C16  111.11  3.000
 68K  C18  C15  C16  108.64  3.000
 68K  C17  C15  C16  109.61  3.000
 68K  H6   C17  H5   107.68  3.000
 68K  H6   C17  H4   107.11  3.000
 68K  H5   C17  H4   107.64  3.000
 68K  H6   C17  C15  112.33  3.000
 68K  H5   C17  C15  111.34  3.000
 68K  H4   C17  C15  110.52  3.000
 68K  H9   C18  H8   107.65  3.000
 68K  H9   C18  H7   107.63  3.000
 68K  H8   C18  H7   107.73  3.000
 68K  H9   C18  C15  110.95  3.000
 68K  H8   C18  C15  111.35  3.000
 68K  H7   C18  C15  111.35  3.000
 68K  H11  C14  H10  106.53  3.000
 68K  H11  C14  C13  109.00  3.000
 68K  H10  C14  C13  108.61  3.000
 68K  H11  C14  C15  108.40  3.000
 68K  H10  C14  C15  108.60  3.000
 68K  C13  C14  C15  115.34  3.000
 68K  H13  C13  H12  106.89  3.000
 68K  H13  C13  N2   108.74  3.000
 68K  H12  C13  N2   109.79  3.000
 68K  H13  C13  C14  110.41  3.000
 68K  H12  C13  C14  110.76  3.000
 68K  N2   C13  C14  110.18  3.000
 68K  H14  N2   C12  118.73  3.000
 68K  H14  N2   C13  118.20  3.000
 68K  C12  N2   C13  123.00  3.000
 68K  C11  C12  O1   122.53  3.000
 68K  C11  C12  N2   114.92  3.000
 68K  O1   C12  N2   122.53  3.000
 68K  H16  C11  H15  105.72  3.000
 68K  H16  C11  C10  109.78  3.000
 68K  H15  C11  C10  110.48  3.000
 68K  H16  C11  C12  109.92  3.000
 68K  H15  C11  C12  107.95  3.000
 68K  C10  C11  C12  112.74  3.000
 68K  H18  C10  H17  105.63  3.000
 68K  H18  C10  C8   110.84  3.000
 68K  H17  C10  C8   108.66  3.000
 68K  H18  C10  C11  110.03  3.000
 68K  H17  C10  C11  109.38  3.000
 68K  C8   C10  C11  112.07  3.000
 68K  C9   C8   C7   116.98  3.000
 68K  C7   C8   C10  121.58  3.000
 68K  C9   C8   C10  121.43  3.000
 68K  N3   C7   N1   117.25  3.000
 68K  N3   C7   C8   119.55  3.000
 68K  N1   C7   C8   123.17  3.000
 68K  C4   N1   C7   119.37  3.000
 68K  H20  N3   H19  113.98  3.000
 68K  H20  N3   C7   116.08  3.000
 68K  H19  N3   C7   119.19  3.000
 68K  H21  C9   C5   119.10  3.000
 68K  H21  C9   C8   119.62  3.000
 68K  C5   C9   C8   121.29  3.000
 68K  C4   C5   C6   120.09  3.000
 68K  C4   C5   C9   116.86  3.000
 68K  C6   C5   C9   123.05  3.000
 68K  H22  C6   C1   120.03  3.000
 68K  H22  C6   C5   118.84  3.000
 68K  C1   C6   C5   121.13  3.000
 68K  C3   C4   C5   118.23  3.000
 68K  C3   C4   N1   119.45  3.000
 68K  C5   C4   N1   122.32  3.000
 68K  H23  C3   C2   120.63  3.000
 68K  H23  C3   C4   118.78  3.000
 68K  C2   C3   C4   120.59  3.000
 68K  H24  C2   C1   119.11  3.000
 68K  H24  C2   C3   119.42  3.000
 68K  C1   C2   C3   121.46  3.000
 68K  C19  C1   C2   120.82  3.000
 68K  C2   C1   C6   118.50  3.000
 68K  C19  C1   C6   120.66  3.000
 68K  C20  C19  C24  119.41  3.000
 68K  C20  C19  C1   121.81  3.000
 68K  C24  C19  C1   118.78  3.000
 68K  H25  C24  C23  119.71  3.000
 68K  H25  C24  C19  119.05  3.000
 68K  C23  C24  C19  121.23  3.000
 68K  H26  C23  C22  120.44  3.000
 68K  H26  C23  C24  120.07  3.000
 68K  C22  C23  C24  119.48  3.000
 68K  H27  C22  C21  119.98  3.000
 68K  H27  C22  C23  120.39  3.000
 68K  C21  C22  C23  119.63  3.000
 68K  H28  C21  C20  118.97  3.000
 68K  H28  C21  C22  119.47  3.000
 68K  C20  C21  C22  121.56  3.000
 68K  C25  C20  C21  119.35  3.000
 68K  C25  C20  C19  121.84  3.000
 68K  C21  C20  C19  118.67  3.000
 68K  H30  C25  H29  106.59  3.000
 68K  H30  C25  C26  108.97  3.000
 68K  H29  C25  C26  108.86  3.000
 68K  H30  C25  C20  111.35  3.000
 68K  H29  C25  C20  109.58  3.000
 68K  C26  C25  C20  111.36  3.000
 68K  H32  C26  H31  107.10  3.000
 68K  H32  C26  C27  109.62  3.000
 68K  H31  C26  C27  109.62  3.000
 68K  H32  C26  C25  109.11  3.000
 68K  H31  C26  C25  109.65  3.000
 68K  C27  C26  C25  111.64  3.000
 68K  N4   C27  C28  121.06  3.000
 68K  N4   C27  C26  117.31  3.000
 68K  C28  C27  C26  121.60  3.000
 68K  H33  C28  C29  119.68  3.000
 68K  H33  C28  C27  120.16  3.000
 68K  C29  C28  C27  120.16  3.000
 68K  H34  C29  C30  121.72  3.000
 68K  H34  C29  C28  119.89  3.000
 68K  C30  C29  C28  118.39  3.000
 68K  C31  N4   C27  119.12  3.000
 68K  H35  C31  C30  119.55  3.000
 68K  H35  C31  N4   116.65  3.000
 68K  C30  C31  N4   123.79  3.000
 68K  N5   C30  C31  118.40  3.000
 68K  N5   C30  C29  124.10  3.000
 68K  C31  C30  C29  117.48  3.000
 68K  H36  N5   C32  117.34  3.000
 68K  H36  N5   C30  115.48  3.000
 68K  C32  N5   C30  125.78  3.000
 68K  C33  C32  O2   121.64  3.000
 68K  C33  C32  N5   115.14  3.000
 68K  O2   C32  N5   123.21  3.000
 68K  C38  C33  C34  119.15  3.000
 68K  C34  C33  C32  122.67  3.000
 68K  C38  C33  C32  118.15  3.000
 68K  H37  C34  C35  118.13  3.000
 68K  H37  C34  C33  121.09  3.000
 68K  C35  C34  C33  120.76  3.000
 68K  H38  C35  C36  120.64  3.000
 68K  H38  C35  C34  120.84  3.000
 68K  C36  C35  C34  118.52  3.000
 68K  C37  C36  F1   118.91  3.000
 68K  F1   C36  C35  118.83  3.000
 68K  C37  C36  C35  122.26  3.000
 68K  H39  C37  C38  120.96  3.000
 68K  H39  C37  C36  120.53  3.000
 68K  C38  C37  C36  118.51  3.000
 68K  H40  C38  C37  119.26  3.000
 68K  H40  C38  C33  119.95  3.000
 68K  C37  C38  C33  120.79  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
 68K  CONST_01  C6   C5   C9   C8    180.00   0.0  0
 68K  CONST_02  C4   C5   C9   C8      0.00   0.0  0
 68K  CONST_03  C4   N1   C7   C8      0.00   0.0  0
 68K  CONST_04  C5   C9   C8   C7      0.00   0.0  0
 68K  CONST_05  C5   C4   N1   C7      0.00   0.0  0
 68K  CONST_06  C3   C4   N1   C7    180.00   0.0  0
 68K  CONST_07  C6   C5   C4   N1    180.00   0.0  0
 68K  CONST_08  C9   C5   C4   N1      0.00   0.0  0
 68K  CONST_09  C2   C3   C4   N1    180.00   0.0  0
 68K  CONST_10  C9   C8   C7   N1      0.00   0.0  0
 68K  CONST_11  C1   C6   C5   C9    180.00   0.0  0
 68K  CONST_12  C3   C4   C5   C9    180.00   0.0  0
 68K  CONST_13  C19  C1   C6   C5    180.00   0.0  0
 68K  CONST_14  C2   C1   C6   C5      0.00   0.0  0
 68K  CONST_15  C2   C3   C4   C5      0.00   0.0  0
 68K  CONST_18  C3   C2   C1   C6      0.00   0.0  0
 68K  CONST_19  C3   C4   C5   C6      0.00   0.0  0
 68K  CONST_20  C1   C6   C5   C4      0.00   0.0  0
 68K  CONST_21  C1   C2   C3   C4      0.00   0.0  0
 68K  CONST_22  C19  C1   C2   C3    180.00   0.0  0
 68K  CONST_25  C23  C24  C19  C1    180.00   0.0  0
 68K  CONST_26  C21  C20  C19  C1    180.00   0.0  0
 68K  CONST_27  C22  C23  C24  C19     0.00   0.0  0
 68K  CONST_28  C22  C21  C20  C19     0.00   0.0  0
 68K  CONST_29  C21  C22  C23  C24     0.00   0.0  0
 68K  CONST_30  C21  C20  C19  C24     0.00   0.0  0
 68K  CONST_31  C20  C21  C22  C23     0.00   0.0  0
 68K  CONST_32  C20  C19  C24  C23     0.00   0.0  0
 68K  CONST_33  C30  C29  C28  C27     0.00   0.0  0
 68K  CONST_34  C30  C31  N4   C27     0.00   0.0  0
 68K  CONST_35  C31  N4   C27  C28     0.00   0.0  0
 68K  CONST_36  C31  C30  C29  C28     0.00   0.0  0
 68K  CONST_37  N4   C27  C28  C29     0.00   0.0  0
 68K  CONST_38  N4   C31  C30  C29     0.00   0.0  0
 68K  CONST_39  C36  C37  C38  C33     0.00   0.0  0
 68K  CONST_40  C36  C35  C34  C33     0.00   0.0  0
 68K  CONST_41  C37  C38  C33  C34     0.00   0.0  0
 68K  CONST_42  C37  C36  C35  C34     0.00   0.0  0
 68K  CONST_43  C38  C33  C34  C35     0.00   0.0  0
 68K  CONST_44  C38  C37  C36  C35     0.00   0.0  0
 68K  CONST_45  C5   C9   C8   C10   180.00   0.0  0
 68K  CONST_46  N1   C7   C8   C10   180.00   0.0  0
 68K  CONST_47  C9   C8   C7   N3    180.00   0.0  0
 68K  CONST_48  C4   N1   C7   N3    180.00   0.0  0
 68K  CONST_49  C25  C20  C19  C1      0.00   0.0  0
 68K  CONST_50  C25  C20  C19  C24   180.00   0.0  0
 68K  CONST_51  C25  C20  C21  C22   180.00   0.0  0
 68K  CONST_52  C29  C28  C27  C26   180.00   0.0  0
 68K  CONST_53  C31  N4   C27  C26   180.00   0.0  0
 68K  CONST_54  N5   C30  C29  C28   180.00   0.0  0
 68K  CONST_55  N5   C30  C31  N4    180.00   0.0  0
 68K  CONST_56  C37  C38  C33  C32   180.00   0.0  0
 68K  CONST_57  C35  C34  C33  C32   180.00   0.0  0
 68K  CONST_58  F1   C36  C35  C34   180.00   0.0  0
 68K  CONST_59  C38  C37  C36  F1    180.00   0.0  0
 68K  CONST_60  H21  C9   C8   C7    180.00   0.0  0
 68K  CONST_61  H23  C3   C4   N1      0.00   0.0  0
 68K  CONST_62  H22  C6   C5   C9      0.00   0.0  0
 68K  CONST_63  H24  C2   C1   C6    180.00   0.0  0
 68K  CONST_64  H25  C24  C19  C1      0.00   0.0  0
 68K  CONST_65  H26  C23  C24  C19   180.00   0.0  0
 68K  CONST_66  H28  C21  C20  C19   180.00   0.0  0
 68K  CONST_67  H27  C22  C23  C24   180.00   0.0  0
 68K  CONST_68  H34  C29  C28  C27   180.00   0.0  0
 68K  CONST_69  H35  C31  N4   C27   180.00   0.0  0
 68K  CONST_70  H33  C28  C27  N4    180.00   0.0  0
 68K  CONST_71  H39  C37  C38  C33   180.00   0.0  0
 68K  CONST_72  H38  C35  C34  C33   180.00   0.0  0
 68K  CONST_73  H40  C38  C33  C34   180.00   0.0  0
 68K  CONST_74  H37  C34  C35  C36   180.00   0.0  0
 68K  CONST_75  C33  C32  N5   C30   180.00   0.0  0
 68K  CONST_79  H20  N3   C7   C8    180.00   0.0  0
 68K  CONST_81  O2   C32  N5   C30     0.00   0.0  0
 68K  CONST_82  O1   C12  N2   C13     0.00   0.0  0
 68K  CONST_83  C11  C12  N2   C13   180.00   0.0  0
 68K  CONST_84  H14  N2   C12  O1    180.00   0.0  0
 68K  Var_01    C9   C8   C10  C11   104.52  30.0  1
 68K  Var_02    C26  C25  C20  C19    78.59  30.0  2
 68K  Var_03    C27  C26  C25  C20  -178.37  30.0  3
 68K  Var_04    C28  C27  C26  C25   106.70  30.0  2
 68K  Var_05    C38  C33  C32  N5   -153.69  30.0  2
 68K  Var_06    C8   C10  C11  C12   178.80  30.0  3
 68K  Var_07    C13  C14  C15  C16    62.72  30.0  3
 68K  Var_08    N2   C13  C14  C15  -178.62  30.0  3
 68K  Var_09    C12  N2   C13  C14  -166.20  30.0  3
 68K  Var_10    C10  C11  C12  N2    162.00  30.0  3
 68K  Var_11    H4   C17  C15  C16    61.59  30.0  3
 68K  Var_12    H7   C18  C15  C16    60.92  30.0  3
 68K  Var_13    H1   C16  C15  C17   179.50  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
 68K  plan-1  C1   0.020
 68K  plan-1  C19  0.020
 68K  plan-1  C24  0.020
 68K  plan-1  C23  0.020
 68K  plan-1  C22  0.020
 68K  plan-1  C21  0.020
 68K  plan-1  C20  0.020
 68K  plan-1  C25  0.020
 68K  plan-1  H25  0.020
 68K  plan-1  H26  0.020
 68K  plan-1  H27  0.020
 68K  plan-1  H28  0.020
 68K  plan-2  C26  0.020
 68K  plan-2  C27  0.020
 68K  plan-2  C28  0.020
 68K  plan-2  C29  0.020
 68K  plan-2  N4   0.020
 68K  plan-2  C31  0.020
 68K  plan-2  C30  0.020
 68K  plan-2  N5   0.020
 68K  plan-2  H33  0.020
 68K  plan-2  H34  0.020
 68K  plan-2  H35  0.020
 68K  plan-3  C32  0.020
 68K  plan-3  C33  0.020
 68K  plan-3  C34  0.020
 68K  plan-3  C35  0.020
 68K  plan-3  C36  0.020
 68K  plan-3  F1   0.020
 68K  plan-3  C37  0.020
 68K  plan-3  C38  0.020
 68K  plan-3  H37  0.020
 68K  plan-3  H38  0.020
 68K  plan-3  H39  0.020
 68K  plan-3  H40  0.020
 68K  plan-4  C10  0.020
 68K  plan-4  C8   0.020
 68K  plan-4  C7   0.020
 68K  plan-4  N1   0.020
 68K  plan-4  N3   0.020
 68K  plan-4  C9   0.020
 68K  plan-4  C5   0.020
 68K  plan-4  C6   0.020
 68K  plan-4  C4   0.020
 68K  plan-4  C3   0.020
 68K  plan-4  C2   0.020
 68K  plan-4  C1   0.020
 68K  plan-4  C19  0.020
 68K  plan-4  H21  0.020
 68K  plan-4  H22  0.020
 68K  plan-4  H23  0.020
 68K  plan-4  H24  0.020
 68K  plan-5  C13  0.020
 68K  plan-5  N2   0.020
 68K  plan-5  C12  0.020
 68K  plan-5  O1   0.020
 68K  plan-5  C11  0.020
 68K  plan-5  H14  0.020
 68K  plan-6  C30  0.020
 68K  plan-6  N5   0.020
 68K  plan-6  C32  0.020
 68K  plan-6  O2   0.020
 68K  plan-6  C33  0.020
 68K  plan-6  H36  0.020
 68K  plan-7  C7   0.020
 68K  plan-7  N3   0.020
 68K  plan-7  H19  0.020
 68K  plan-7  H20  0.020

