# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:57:27 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
#
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
 70N  70N  '[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone'  ligand  66  40  .  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_70N
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
 70N  C2   C  CR6   0  -0.031   0.5876   0.3722  -2.0771
 70N  C3   C  CR6   0   0.132   1.6328   1.2258  -1.4701
 70N  C7   C  CR16  0  -0.354   3.6534   1.6094  -0.1831
 70N  C8   C  CR6   0  -0.176   2.6848   0.7476  -0.6828
 70N  C14  C  CH2   0  -0.317   3.2832  -0.6174   2.3754
 70N  C15  C  CH2   0  -0.271   3.7648  -1.5908   3.4334
 70N  C19  C  CH3   0  -0.520   5.7066  -2.5535   4.4620
 70N  C20  C  CR66  0   0.181  -1.7294  -0.2000  -2.3851
 70N  C24  C  CR6   0   0.095  -3.1132  -0.0816  -2.1114
 70N  N29  N  N     0  -0.428  -2.3280  -1.9362  -3.9475
 70N  C30  C  CR16  0  -0.160   0.9284  -0.6000  -3.0473
 70N  C31  C  CR6   0   0.498  -3.5731  -1.7248  -3.6008
 70N  C33  C  CH2   0  -0.295  -4.2808  -0.8105   0.3920
 70N  C34  C  CH2   0  -0.299  -4.7205   1.5389   0.9130
 70N  C35  C  CR56  0   0.166  -5.1184   0.6590   2.0551
 70N  N1   N  N     0  -0.579   3.7687  -1.0550   1.0716
 70N  C4   C  CR16  0  -0.502   1.5652   2.5974  -1.7042
 70N  C5   C  CR6   0   0.505   2.5164   3.4515  -1.1934
 70N  C6   C  CR6   0   0.302   3.5684   2.9572  -0.4435
 70N  S9   S  S     0   1.377   2.8059  -0.9814  -0.2460
 70N  O10  O  OS    0  -0.650   1.4814  -1.4188   0.1290
 70N  O11  O  OS    0  -0.587   3.5210  -1.6580  -1.3220
 70N  F12  F  F     0  -0.263   2.4281   4.7609  -1.4143
 70N  F13  F  F     0  -0.313   4.4835   3.7961   0.0315
 70N  N16  N  NT    0  -0.456   5.2060  -1.7267   3.3879
 70N  C17  C  CH2   0  -0.328   5.6346  -2.2089   2.0964
 70N  C18  C  CH2   0  -0.304   5.2075  -1.2471   1.0021
 70N  N22  N  NR5   0  -0.439  -4.1871   0.5783  -0.0453
 70N  O23  O  O     0  -0.494  -3.4980   2.1574  -1.5062
 70N  C25  C  CR66  0   0.287  -1.3897  -1.1855  -3.3380
 70N  C26  C  CR16  0  -0.331  -0.7306   0.5754  -1.7697
 70N  N27  N  N     0  -0.518  -4.0132  -0.8201  -2.6878
 70N  C28  C  CR16  0  -0.388  -0.0271  -1.3594  -3.6610
 70N  N32  N  NH2   0  -0.794  -4.5448  -2.4565  -4.1865
 70N  C36  C  CR56  0  -0.034  -4.8676  -0.6703   1.7607
 70N  C37  C  CR16  0  -0.292  -5.1611  -1.6679   2.6741
 70N  C38  C  CR16  0  -0.248  -5.7103  -1.3097   3.8984
 70N  C39  C  CR16  0  -0.260  -5.9631   0.0249   4.1945
 70N  C40  C  CR16  0  -0.351  -5.6696   1.0195   3.2730
 70N  H1   H  HCR6  0   0.281   4.4788   1.2604   0.4204
 70N  H2   H  HCH2  0   0.286   2.1962  -0.5845   2.3828
 70N  H3   H  HCH2  0   0.220   3.6527   0.3909   2.5946
 70N  H4   H  HCH2  0   0.247   3.4732  -1.2091   4.4134
 70N  H5   H  HCH2  0   0.202   3.2488  -2.5550   3.2896
 70N  H6   H  HCH3  0   0.220   5.3622  -3.5970   4.4091
 70N  H7   H  HCH3  0   0.262   6.7970  -2.5625   4.4504
 70N  H8   H  HCH3  0   0.255   5.3894  -2.1473   5.4224
 70N  H9   H  HCR6  0   0.283   1.9633  -0.7212  -3.3388
 70N  H10  H  HCH2  0   0.253  -4.9203  -1.3995  -0.2693
 70N  H11  H  HCH2  0   0.247  -3.2987  -1.2919   0.4189
 70N  H12  H  HCH2  0   0.280  -5.5669   2.0876   0.4923
 70N  H13  H  HCH2  0   0.260  -3.9647   2.2777   1.1926
 70N  H14  H  HCR6  0   0.287   0.7629   3.0034  -2.3058
 70N  H16  H  HCH2  0   0.238   6.7253  -2.2820   2.0881
 70N  H17  H  HCH2  0   0.261   5.2374  -3.2138   1.8711
 70N  H18  H  HCH2  0   0.311   5.4833  -1.6436   0.0280
 70N  H19  H  HCH2  0   0.248   5.7307  -0.2928   1.1437
 70N  H20  H  HCR6  0   0.253  -1.0003   1.3320  -1.0430
 70N  H21  H  HCR6  0   0.252   0.2419  -2.0929  -4.4087
 70N  H22  H  HNH2  0   0.375  -4.3173  -3.0531  -4.9588
 70N  H23  H  HNH2  0   0.393  -5.5036  -2.2130  -4.0304
 70N  H24  H  HCR6  0   0.263  -4.9580  -2.7051   2.4417
 70N  H25  H  HCR6  0   0.263  -5.9416  -2.0736   4.6293
 70N  H26  H  HCR6  0   0.246  -6.3914   0.2913   5.1512
 70N  H27  H  HCR6  0   0.241  -5.8654   2.0578   3.5078
 70N  C21  C  C     0   0.510  -3.6177   0.9930  -1.1827

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
 70N  F13  C6   single    1.329  0.020  1.329
 70N  C6   C7   aromatic  1.375  0.020  1.375
 70N  C6   C5   aromatic  1.383  0.020  1.383
 70N  F12  C5   single    1.331  0.020  1.331
 70N  C7   C8   aromatic  1.390  0.020  1.390
 70N  C5   C4   aromatic  1.377  0.020  1.377
 70N  O10  S9   double    1.444  0.020  1.444
 70N  O11  S9   double    1.458  0.020  1.458
 70N  C8   S9   single    1.787  0.020  1.787
 70N  C8   C3   aromatic  1.398  0.020  1.398
 70N  C4   C3   aromatic  1.393  0.020  1.393
 70N  S9   N1   single    1.634  0.020  1.634
 70N  C3   C2   single    1.480  0.020  1.480
 70N  C30  C2   aromatic  1.415  0.020  1.415
 70N  C30  C28  aromatic  1.366  0.020  1.366
 70N  C2   C26  aromatic  1.369  0.020  1.369
 70N  C28  C25  aromatic  1.411  0.020  1.411
 70N  N1   C14  single    1.458  0.020  1.458
 70N  N1   C18  single    1.453  0.020  1.453
 70N  C26  C20  aromatic  1.406  0.020  1.406
 70N  C25  C20  aromatic  1.412  0.020  1.412
 70N  C25  N29  aromatic  1.347  0.020  1.347
 70N  C14  C15  single    1.516  0.020  1.516
 70N  C18  C17  single    1.518  0.020  1.518
 70N  C20  C24  aromatic  1.416  0.020  1.416
 70N  N29  C31  aromatic  1.310  0.020  1.310
 70N  C40  C39  aromatic  1.387  0.020  1.387
 70N  C40  C35  aromatic  1.385  0.020  1.385
 70N  C39  C38  aromatic  1.390  0.020  1.390
 70N  C15  N16  single    1.448  0.020  1.448
 70N  C17  N16  single    1.444  0.020  1.444
 70N  C24  N27  aromatic  1.299  0.020  1.299
 70N  C24  C21  single    1.507  0.020  1.507
 70N  C31  N27  aromatic  1.359  0.020  1.359
 70N  C31  N32  single    1.350  0.020  1.350
 70N  C35  C34  single    1.496  0.020  1.496
 70N  C35  C36  aromatic  1.384  0.020  1.384
 70N  C34  N22  single    1.458  0.020  1.458
 70N  C38  C37  aromatic  1.389  0.020  1.389
 70N  N16  C19  single    1.445  0.020  1.445
 70N  C21  N22  single    1.338  0.020  1.338
 70N  C21  O23  double    1.214  0.020  1.214
 70N  N22  C33  single    1.459  0.020  1.459
 70N  C36  C37  aromatic  1.384  0.020  1.384
 70N  C36  C33  single    1.496  0.020  1.496
 70N  C7   H1   single    0.930  0.020  1.080
 70N  C14  H2   single    0.970  0.020  1.090
 70N  C14  H3   single    0.970  0.020  1.090
 70N  C15  H4   single    0.970  0.020  1.090
 70N  C15  H5   single    0.970  0.020  1.090
 70N  C19  H6   single    0.970  0.020  1.090
 70N  C19  H7   single    0.970  0.020  1.090
 70N  C19  H8   single    0.970  0.020  1.090
 70N  C30  H9   single    0.930  0.020  1.080
 70N  C33  H10  single    0.970  0.020  1.090
 70N  C33  H11  single    0.970  0.020  1.090
 70N  C34  H12  single    0.970  0.020  1.090
 70N  C34  H13  single    0.970  0.020  1.090
 70N  C4   H14  single    0.930  0.020  1.080
 70N  C17  H16  single    0.970  0.020  1.090
 70N  C17  H17  single    0.970  0.020  1.090
 70N  C18  H18  single    0.970  0.020  1.090
 70N  C18  H19  single    0.970  0.020  1.090
 70N  C26  H20  single    0.930  0.020  1.080
 70N  C28  H21  single    0.930  0.020  1.080
 70N  N32  H22  single    0.860  0.020  1.020
 70N  N32  H23  single    0.860  0.020  1.020
 70N  C37  H24  single    0.930  0.020  1.080
 70N  C38  H25  single    0.930  0.020  1.080
 70N  C39  H26  single    0.930  0.020  1.080
 70N  C40  H27  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
 70N  C26  C2   C30  119.20  3.000
 70N  C26  C2   C3   120.16  3.000
 70N  C30  C2   C3   120.50  3.000
 70N  C4   C3   C8   117.90  3.000
 70N  C4   C3   C2   117.69  3.000
 70N  C8   C3   C2   124.41  3.000
 70N  H1   C7   C6   118.00  3.000
 70N  H1   C7   C8   122.21  3.000
 70N  C6   C7   C8   119.78  3.000
 70N  S9   C8   C7   117.70  3.000
 70N  S9   C8   C3   121.29  3.000
 70N  C7   C8   C3   120.99  3.000
 70N  H3   C14  H2   107.92  3.000
 70N  H3   C14  N1   110.04  3.000
 70N  H2   C14  N1   110.36  3.000
 70N  H3   C14  C15  110.12  3.000
 70N  H2   C14  C15  109.40  3.000
 70N  N1   C14  C15  109.00  3.000
 70N  H5   C15  H4   107.33  3.000
 70N  H5   C15  N16  112.29  3.000
 70N  H4   C15  N16  109.08  3.000
 70N  H5   C15  C14  108.76  3.000
 70N  H4   C15  C14  108.49  3.000
 70N  N16  C15  C14  110.75  3.000
 70N  H8   C19  H7   107.67  3.000
 70N  H8   C19  H6   107.75  3.000
 70N  H7   C19  H6   107.74  3.000
 70N  H8   C19  N16  109.93  3.000
 70N  H7   C19  N16  110.07  3.000
 70N  H6   C19  N16  113.49  3.000
 70N  C26  C20  C25  120.61  3.000
 70N  C25  C20  C24  115.08  3.000
 70N  C26  C20  C24  124.30  3.000
 70N  N27  C24  C21  116.54  3.000
 70N  C21  C24  C20  120.40  3.000
 70N  N27  C24  C20  122.95  3.000
 70N  C25  N29  C31  116.90  3.000
 70N  H9   C30  C28  119.06  3.000
 70N  H9   C30  C2   119.47  3.000
 70N  C28  C30  C2   121.43  3.000
 70N  N32  C31  N27  114.80  3.000
 70N  N32  C31  N29  118.81  3.000
 70N  N27  C31  N29  126.40  3.000
 70N  H11  C33  H10  107.65  3.000
 70N  H11  C33  C36  111.77  3.000
 70N  H10  C33  C36  112.01  3.000
 70N  H11  C33  N22  111.62  3.000
 70N  H10  C33  N22  111.68  3.000
 70N  C36  C33  N22  102.14  3.000
 70N  H13  C34  H12  107.14  3.000
 70N  H13  C34  N22  111.13  3.000
 70N  H12  C34  N22  111.17  3.000
 70N  H13  C34  C35  112.72  3.000
 70N  H12  C34  C35  112.54  3.000
 70N  N22  C34  C35  102.22  3.000
 70N  C40  C35  C36  120.61  3.000
 70N  C36  C35  C34  110.75  3.000
 70N  C40  C35  C34  128.64  3.000
 70N  C18  N1   S9   123.43  3.000
 70N  C18  N1   C14  114.33  3.000
 70N  S9   N1   C14  120.76  3.000
 70N  H14  C4   C5   119.07  3.000
 70N  H14  C4   C3   119.93  3.000
 70N  C5   C4   C3   121.00  3.000
 70N  F12  C5   C6   119.48  3.000
 70N  F12  C5   C4   120.20  3.000
 70N  C6   C5   C4   120.32  3.000
 70N  F13  C6   C5   119.46  3.000
 70N  C5   C6   C7   119.99  3.000
 70N  F13  C6   C7   120.55  3.000
 70N  O11  S9   O10  120.05  3.000
 70N  O11  S9   N1   106.57  3.000
 70N  O10  S9   N1   108.51  3.000
 70N  N1   S9   C8   106.29  3.000
 70N  O11  S9   C8   107.56  3.000
 70N  O10  S9   C8   107.11  3.000
 70N  C17  N16  C19  111.78  3.000
 70N  C19  N16  C15  112.03  3.000
 70N  C17  N16  C15  110.79  3.000
 70N  H17  C17  H16  107.25  3.000
 70N  H17  C17  C18  109.17  3.000
 70N  H16  C17  C18  108.52  3.000
 70N  H17  C17  N16  112.33  3.000
 70N  H16  C17  N16  108.99  3.000
 70N  C18  C17  N16  110.47  3.000
 70N  H19  C18  H18  108.16  3.000
 70N  H19  C18  C17  108.89  3.000
 70N  H18  C18  C17  110.08  3.000
 70N  H19  C18  N1   110.54  3.000
 70N  H18  C18  N1   110.01  3.000
 70N  C17  C18  N1   109.14  3.000
 70N  C34  N22  C33  114.00  3.000
 70N  C33  N22  C21  125.26  3.000
 70N  C34  N22  C21  120.68  3.000
 70N  C28  C25  N29  120.02  3.000
 70N  N29  C25  C20  121.77  3.000
 70N  C28  C25  C20  118.21  3.000
 70N  H20  C26  C20  120.13  3.000
 70N  H20  C26  C2   119.62  3.000
 70N  C20  C26  C2   120.26  3.000
 70N  C31  N27  C24  116.89  3.000
 70N  H21  C28  C25  118.82  3.000
 70N  H21  C28  C30  120.91  3.000
 70N  C25  C28  C30  120.27  3.000
 70N  H23  N32  H22  118.83  3.000
 70N  H23  N32  C31  119.32  3.000
 70N  H22  N32  C31  119.58  3.000
 70N  C37  C36  C35  120.88  3.000
 70N  C37  C36  C33  128.28  3.000
 70N  C35  C36  C33  110.84  3.000
 70N  H24  C37  C38  120.71  3.000
 70N  H24  C37  C36  120.62  3.000
 70N  C38  C37  C36  118.67  3.000
 70N  H25  C38  C39  119.66  3.000
 70N  H25  C38  C37  119.86  3.000
 70N  C39  C38  C37  120.48  3.000
 70N  H26  C39  C40  119.66  3.000
 70N  H26  C39  C38  119.79  3.000
 70N  C40  C39  C38  120.55  3.000
 70N  H27  C40  C39  120.36  3.000
 70N  H27  C40  C35  120.83  3.000
 70N  C39  C40  C35  118.81  3.000
 70N  O23  C21  N22  124.45  3.000
 70N  O23  C21  C24  119.10  3.000
 70N  N22  C21  C24  116.44  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
 70N  CONST_01  C7   C8   C3   C2    180.00   0.0  0
 70N  CONST_02  C5   C4   C3   C2    180.00   0.0  0
 70N  CONST_03  C25  C28  C30  C2      0.00   0.0  0
 70N  CONST_04  C25  C20  C26  C2      0.00   0.0  0
 70N  CONST_05  C24  C20  C26  C2    180.00   0.0  0
 70N  CONST_06  C6   C7   C8   C3      0.00   0.0  0
 70N  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 70N  CONST_08  C28  C30  C2   C3    180.00   0.0  0
 70N  CONST_09  C20  C26  C2   C3    180.00   0.0  0
 70N  CONST_10  C4   C5   C6   C7      0.00   0.0  0
 70N  CONST_11  C4   C3   C8   C7      0.00   0.0  0
 70N  CONST_12  C5   C6   C7   C8      0.00   0.0  0
 70N  CONST_13  C5   C4   C3   C8      0.00   0.0  0
 70N  CONST_16  C30  C2   C26  C20     0.00   0.0  0
 70N  CONST_17  C30  C28  C25  C20     0.00   0.0  0
 70N  CONST_18  C31  N29  C25  C20     0.00   0.0  0
 70N  CONST_19  C31  N27  C24  C20     0.00   0.0  0
 70N  CONST_20  C28  C25  C20  C24   180.00   0.0  0
 70N  CONST_21  N29  C25  C20  C24     0.00   0.0  0
 70N  CONST_22  N29  C31  N27  C24     0.00   0.0  0
 70N  CONST_23  C30  C28  C25  N29   180.00   0.0  0
 70N  CONST_24  C26  C20  C25  N29   180.00   0.0  0
 70N  CONST_26  C28  C25  N29  C31   180.00   0.0  0
 70N  CONST_27  C38  C39  C40  C35     0.00   0.0  0
 70N  CONST_28  C38  C37  C36  C35     0.00   0.0  0
 70N  CONST_30  N27  C24  C20  C25     0.00   0.0  0
 70N  CONST_31  N27  C31  N29  C25     0.00   0.0  0
 70N  CONST_32  C28  C30  C2   C26     0.00   0.0  0
 70N  CONST_33  C28  C25  C20  C26     0.00   0.0  0
 70N  CONST_34  N27  C24  C20  C26   180.00   0.0  0
 70N  CONST_35  C39  C40  C35  C36     0.00   0.0  0
 70N  CONST_36  C39  C38  C37  C36     0.00   0.0  0
 70N  CONST_37  C40  C39  C38  C37     0.00   0.0  0
 70N  CONST_38  C40  C35  C36  C37     0.00   0.0  0
 70N  CONST_39  S9   C8   C3   C2      0.00   0.0  0
 70N  CONST_40  F12  C5   C4   C3    180.00   0.0  0
 70N  CONST_41  F12  C5   C6   C7    180.00   0.0  0
 70N  CONST_42  F13  C6   C7   C8    180.00   0.0  0
 70N  CONST_43  C26  C20  C24  C21     0.00   0.0  0
 70N  CONST_44  C25  C20  C24  C21   180.00   0.0  0
 70N  CONST_45  C31  N27  C24  C21   180.00   0.0  0
 70N  CONST_46  N32  C31  N27  C24   180.00   0.0  0
 70N  CONST_47  F13  C6   C5   C4    180.00   0.0  0
 70N  CONST_48  S9   C8   C3   C4    180.00   0.0  0
 70N  CONST_49  S9   C8   C7   C6    180.00   0.0  0
 70N  CONST_50  N32  C31  N29  C25   180.00   0.0  0
 70N  CONST_51  C34  N22  C21  C24   180.00   0.0  0
 70N  CONST_52  C33  N22  C21  C24     0.00   0.0  0
 70N  CONST_53  H14  C4   C3   C2      0.00   0.0  0
 70N  CONST_54  H21  C28  C30  C2    180.00   0.0  0
 70N  CONST_55  H1   C7   C8   C3    180.00   0.0  0
 70N  CONST_56  H9   C30  C2   C3      0.00   0.0  0
 70N  CONST_57  H20  C26  C2   C3      0.00   0.0  0
 70N  CONST_58  H24  C37  C36  C33     0.00   0.0  0
 70N  CONST_59  H27  C40  C35  C34     0.00   0.0  0
 70N  CONST_60  H26  C39  C40  C35   180.00   0.0  0
 70N  CONST_61  H25  C38  C37  C36   180.00   0.0  0
 70N  CONST_62  O23  C21  N22  C33   180.00   0.0  0
 70N  CONST_63  O23  C21  N22  C34     0.00   0.0  0
 70N  CONST_64  H22  N32  C31  N29     0.00   0.0  0
 70N  CONST_65  H23  N32  C31  N29   180.00   0.0  0
 70N  Var_01    C17  C18  N1   C14    54.84  30.0  1
 70N  Var_02    C17  N16  C15  C14   -59.69  30.0  1
 70N  Var_03    C18  N1   C14  C15   -54.52  30.0  1
 70N  Var_04    C18  C17  N16  C15    59.78  30.0  1
 70N  Var_05    C35  C34  N22  C33     2.54  30.0  1
 70N  Var_06    C36  C33  N22  C34    -2.62  30.0  1
 70N  Var_07    N22  C33  C36  C35     1.61  30.0  1
 70N  Var_08    N16  C15  C14  N1     55.34  30.0  1
 70N  Var_09    N16  C17  C18  N1    -55.95  30.0  1
 70N  Var_10    C40  C35  C34  N22   178.77  30.0  1
 70N  Var_11    N1   S9   C8   C3   -159.29  30.0  2
 70N  Var_12    C14  N1   S9   C8     73.24  30.0  3
 70N  Var_13    N22  C21  C24  C20  -115.22  30.0  2
 70N  Var_14    H6   C19  N16  C15    64.17  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
 70N  plan-1  C2   0.020
 70N  plan-1  C3   0.020
 70N  plan-1  C7   0.020
 70N  plan-1  C8   0.020
 70N  plan-1  C4   0.020
 70N  plan-1  C5   0.020
 70N  plan-1  C6   0.020
 70N  plan-1  S9   0.020
 70N  plan-1  F12  0.020
 70N  plan-1  F13  0.020
 70N  plan-1  H1   0.020
 70N  plan-1  H14  0.020
 70N  plan-2  C33  0.020
 70N  plan-2  C34  0.020
 70N  plan-2  C35  0.020
 70N  plan-2  C36  0.020
 70N  plan-2  C37  0.020
 70N  plan-2  C38  0.020
 70N  plan-2  C39  0.020
 70N  plan-2  C40  0.020
 70N  plan-2  H24  0.020
 70N  plan-2  H25  0.020
 70N  plan-2  H26  0.020
 70N  plan-2  H27  0.020
 70N  plan-3  C2   0.020
 70N  plan-3  C3   0.020
 70N  plan-3  C20  0.020
 70N  plan-3  C24  0.020
 70N  plan-3  N29  0.020
 70N  plan-3  C30  0.020
 70N  plan-3  C31  0.020
 70N  plan-3  C25  0.020
 70N  plan-3  C26  0.020
 70N  plan-3  N27  0.020
 70N  plan-3  C28  0.020
 70N  plan-3  N32  0.020
 70N  plan-3  H9   0.020
 70N  plan-3  H20  0.020
 70N  plan-3  H21  0.020
 70N  plan-3  C21  0.020
 70N  plan-4  C31  0.020
 70N  plan-4  N32  0.020
 70N  plan-4  H22  0.020
 70N  plan-4  H23  0.020
 70N  plan-5  C24  0.020
 70N  plan-5  C33  0.020
 70N  plan-5  C34  0.020
 70N  plan-5  N22  0.020
 70N  plan-5  O23  0.020
 70N  plan-5  C21  0.020

