# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:44 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: N-{2-[(N,N-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F
#
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
 1N8  1N8  N-{2-[(N,N-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide  ligand  72  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1N8
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
 1N8  C22   C  CR16  0  -0.284   0.1514   -2.1502  -2.0525
 1N8  C23   C  CR16  0  -0.264   0.9268   -2.7164  -3.0505
 1N8  C11   C  CR6   0  -0.026   1.3993   -4.0161  -2.9089
 1N8  C14   C  C     0   0.510   2.2728   -4.5953  -3.9677
 1N8  N3    N  NH1   0  -0.766   2.2227   -5.9519  -4.0706
 1N8  C15   C  CR6   0   0.314   3.0776   -6.7411  -4.8586
 1N8  C20   C  CR6   0   0.332   3.7053   -7.8405  -4.2517
 1N8  C19   C  CR16  0  -0.281   4.5097   -8.6751  -5.0170
 1N8  C18   C  CR16  0  -0.292   4.7127   -8.4088  -6.3607
 1N8  C17   C  CR6   0  -0.203   4.1093   -7.3083  -6.9518
 1N8  C16   C  CR16  0  -0.305   3.2899   -6.4749  -6.2008
 1N8  C21   C  CT    0   1.055   4.3357   -6.9797  -8.3930
 1N8  F1    F  F     0  -0.302   4.9463   -7.9668  -9.0536
 1N8  F2    F  F     0  -0.312   3.1863   -6.7287  -9.0352
 1N8  F3    F  F     0  -0.315   5.0959   -5.8833  -8.5370
 1N8  O1    O  O     0  -0.447   2.9870   -3.9032  -4.6680
 1N8  C12   C  CR16  0  -0.304   1.1052   -4.7087  -1.7381
 1N8  C13   C  CR6   0   0.068   0.3528   -4.1357  -0.7205
 1N8  C24   C  CR6   0   0.067  -0.1471   -2.8364  -0.8766
 1N8  C25   C  CH3   0  -0.744  -0.9981   -2.1969   0.1788
 1N8  N4    N  NH1   0  -0.753   3.5039   -8.0343  -2.8823
 1N8  C26   C  C     0   0.512   3.2951   -9.2226  -2.2495
 1N8  C27   C  CH2   0  -0.409   3.0746   -9.0755  -0.7506
 1N8  N6    N  NT    0  -0.404   2.0355   -9.9577  -0.2865
 1N8  C28   C  CH2   0  -0.294   0.7398   -9.5338  -0.8010
 1N8  C29   C  CH2   0  -0.278   2.0251  -10.0929   1.1643
 1N8  C30   C  CH3   0  -0.688  -0.3577  -10.5730  -0.6471
 1N8  C5    C  CH3   0  -0.691   3.3036  -10.6809   1.7387
 1N8  N1    N  N     0  -0.444  -1.5840   -8.8151   2.7414
 1N8  C2    C  CR16  0  -0.034  -1.5101   -8.0641   1.6872
 1N8  C3    C  CR66  0   0.001  -0.7587   -6.8651   1.6405
 1N8  C4    C  CR66  0   0.273  -0.0966   -6.5186   2.8366
 1N8  N5    N  N     0  -0.505  -0.1733   -7.2959   3.9356
 1N8  C6    C  CR6   0   0.575  -0.8927   -8.3945   3.8448
 1N8  C7    C  CR16  0  -0.345  -0.6355   -6.0693   0.4882
 1N8  C8    C  CR6   0   0.017   0.1276   -4.9281   0.5116
 1N8  C9    C  CR16  0  -0.265   0.7667   -4.5641   1.7211
 1N8  C10   C  CR16  0  -0.309   0.6652   -5.3290   2.8524
 1N8  C1    C  CH3   0  -0.510  -0.3287   -8.9332   6.1635
 1N8  O2    O  O     0  -0.442   3.2908  -10.2928  -2.8186
 1N8  H22   H  HCR6  0   0.260  -0.2328   -1.1470  -2.1905
 1N8  H23   H  HCR6  0   0.265   1.1527   -2.1486  -3.9435
 1N8  HN3   H  HNH1  0   0.413   1.5028   -6.4407  -3.5596
 1N8  H19   H  HCR6  0   0.284   5.0084   -9.5188  -4.5652
 1N8  H18   H  HCR6  0   0.278   5.3548   -9.0679  -6.9275
 1N8  H16   H  HCR6  0   0.286   2.7884   -5.6322  -6.6559
 1N8  H12   H  HCR6  0   0.217   1.5017   -5.7024  -1.5652
 1N8  H251  H  HCH3  0   0.253  -1.8602   -2.8188   0.4241
 1N8  H252  H  HCH3  0   0.255  -0.4473   -2.0419   1.1074
 1N8  H253  H  HCH3  0   0.256  -1.3658   -1.2266  -0.1506
 1N8  HN4   H  HNH1  0   0.412   3.4569   -7.1992  -2.3176
 1N8  H271  H  HCH2  0   0.215   2.8875   -8.0188  -0.4883
 1N8  H272  H  HCH2  0   0.294   4.0261   -9.3356  -0.2805
 1N8  H281  H  HCH2  0   0.200   0.4255   -8.5853  -0.3362
 1N8  H282  H  HCH2  0   0.240   0.8428   -9.3215  -1.8677
 1N8  H291  H  HCH2  0   0.191   1.8025   -9.1313   1.6597
 1N8  H292  H  HCH2  0   0.239   1.2066  -10.7638   1.4260
 1N8  H301  H  HCH3  0   0.232  -0.0480  -11.5261  -1.0767
 1N8  H302  H  HCH3  0   0.229  -0.6432  -10.7434   0.3906
 1N8  H303  H  HCH3  0   0.236  -1.2523  -10.2400  -1.1741
 1N8  H51   H  HCH3  0   0.228   3.5829  -11.5923   1.2088
 1N8  H52   H  HCH3  0   0.229   4.1483   -9.9927   1.7025
 1N8  H53   H  HCH3  0   0.240   3.1479  -10.9366   2.7867
 1N8  H2    H  HCR6  0   0.277  -2.0570   -8.3906   0.8060
 1N8  H7    H  HCR6  0   0.266  -1.1445   -6.3711  -0.4211
 1N8  H9    H  HCR6  0   0.263   1.3760   -3.6685   1.7421
 1N8  H10   H  HCR6  0   0.260   1.1784   -5.0442   3.7618
 1N8  HN2   H  HNH1  0   0.400  -1.5449  -10.0294   4.8150
 1N8  H11   H  HCH3  0   0.234  -0.6658   -7.9939   6.6054
 1N8  H12A  H  HCH3  0   0.234   0.7557   -8.8810   6.0524
 1N8  H13   H  HCH3  0   0.251  -0.5648   -9.7398   6.8518
 1N8  N2    N  NH1   0  -0.644  -0.9827   -9.2015   4.9103

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
 1N8  C22  C23   aromatic  1.385  0.020  1.385
 1N8  C22  C24   aromatic  1.394  0.020  1.394
 1N8  C22  H22   single    0.930  0.020  1.080
 1N8  C23  C11   aromatic  1.390  0.020  1.390
 1N8  C23  H23   single    0.930  0.020  1.080
 1N8  C11  C14   single    1.490  0.020  1.490
 1N8  C11  C12   aromatic  1.392  0.020  1.392
 1N8  C14  O1    double    1.216  0.020  1.216
 1N8  C14  N3    single    1.361  0.020  1.361
 1N8  N3   C15   single    1.405  0.020  1.405
 1N8  N3   HN3   single    0.860  0.020  1.020
 1N8  C15  C16   aromatic  1.385  0.020  1.385
 1N8  C15  C20   aromatic  1.404  0.020  1.404
 1N8  C20  C19   aromatic  1.389  0.020  1.389
 1N8  C20  N4    single    1.398  0.020  1.398
 1N8  C19  C18   aromatic  1.385  0.020  1.385
 1N8  C19  H19   single    0.930  0.020  1.080
 1N8  C18  C17   aromatic  1.387  0.020  1.387
 1N8  C18  H18   single    0.930  0.020  1.080
 1N8  C17  C21   single    1.495  0.020  1.495
 1N8  C17  C16   aromatic  1.389  0.020  1.389
 1N8  C16  H16   single    0.930  0.020  1.080
 1N8  C21  F3    single    1.342  0.020  1.342
 1N8  C21  F2    single    1.340  0.020  1.340
 1N8  C21  F1    single    1.335  0.020  1.335
 1N8  C12  C13   aromatic  1.389  0.020  1.389
 1N8  C12  H12   single    0.930  0.020  1.080
 1N8  C13  C24   aromatic  1.401  0.020  1.401
 1N8  C13  C8    single    1.482  0.020  1.482
 1N8  C24  C25   single    1.499  0.020  1.499
 1N8  C25  H251  single    0.970  0.020  1.090
 1N8  C25  H252  single    0.970  0.020  1.090
 1N8  C25  H253  single    0.970  0.020  1.090
 1N8  N4   C26   single    1.362  0.020  1.362
 1N8  N4   HN4   single    0.860  0.020  1.020
 1N8  C26  O2    double    1.212  0.020  1.212
 1N8  C26  C27   single    1.522  0.020  1.522
 1N8  C27  N6    single    1.440  0.020  1.440
 1N8  C27  H271  single    0.970  0.020  1.090
 1N8  C27  H272  single    0.970  0.020  1.090
 1N8  N6   C29   single    1.457  0.020  1.457
 1N8  N6   C28   single    1.457  0.020  1.457
 1N8  C28  C30   single    1.519  0.020  1.519
 1N8  C28  H281  single    0.970  0.020  1.090
 1N8  C28  H282  single    0.970  0.020  1.090
 1N8  C29  C5    single    1.520  0.020  1.520
 1N8  C29  H291  single    0.970  0.020  1.090
 1N8  C29  H292  single    0.970  0.020  1.090
 1N8  C30  H301  single    0.970  0.020  1.090
 1N8  C30  H302  single    0.970  0.020  1.090
 1N8  C30  H303  single    0.970  0.020  1.090
 1N8  C5   H51   single    0.970  0.020  1.090
 1N8  C5   H52   single    0.970  0.020  1.090
 1N8  C5   H53   single    0.970  0.020  1.090
 1N8  N1   C2    aromatic  1.296  0.020  1.296
 1N8  N1   C6    aromatic  1.368  0.020  1.368
 1N8  C2   C3    aromatic  1.416  0.020  1.416
 1N8  C2   H2    single    0.930  0.020  1.080
 1N8  C3   C7    aromatic  1.406  0.020  1.406
 1N8  C3   C4    aromatic  1.410  0.020  1.410
 1N8  C4   N5    aromatic  1.348  0.020  1.348
 1N8  C4   C10   aromatic  1.413  0.020  1.413
 1N8  N5   C6    aromatic  1.316  0.020  1.316
 1N8  C6   N2    single    1.340  0.020  1.340
 1N8  C7   C8    aromatic  1.373  0.020  1.373
 1N8  C7   H7    single    0.930  0.020  1.080
 1N8  C8   C9    aromatic  1.416  0.020  1.416
 1N8  C9   C10   aromatic  1.369  0.020  1.369
 1N8  C9   H9    single    0.930  0.020  1.080
 1N8  C10  H10   single    0.930  0.020  1.080
 1N8  N2   C1    single    1.439  0.020  1.439
 1N8  N2   HN2   single    0.860  0.020  1.020
 1N8  C1   H11   single    0.970  0.020  1.090
 1N8  C1   H12A  single    0.970  0.020  1.090
 1N8  C1   H13   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
 1N8  H22   C22  C24   119.18  3.000
 1N8  H22   C22  C23   119.05  3.000
 1N8  C24   C22  C23   121.78  3.000
 1N8  H23   C23  C11   120.24  3.000
 1N8  H23   C23  C22   119.81  3.000
 1N8  C11   C23  C22   119.94  3.000
 1N8  C12   C11  C14   121.90  3.000
 1N8  C12   C11  C23   118.63  3.000
 1N8  C14   C11  C23   119.36  3.000
 1N8  O1    C14  N3    123.03  3.000
 1N8  N3    C14  C11   114.80  3.000
 1N8  O1    C14  C11   122.16  3.000
 1N8  HN3   N3   C15   116.48  3.000
 1N8  HN3   N3   C14   118.08  3.000
 1N8  C15   N3   C14   125.42  3.000
 1N8  C16   C15  C20   120.07  3.000
 1N8  C20   C15  N3    117.99  3.000
 1N8  C16   C15  N3    121.93  3.000
 1N8  N4    C20  C19   122.68  3.000
 1N8  N4    C20  C15   117.89  3.000
 1N8  C19   C20  C15   119.42  3.000
 1N8  H19   C19  C18   119.26  3.000
 1N8  H19   C19  C20   120.44  3.000
 1N8  C18   C19  C20   120.26  3.000
 1N8  H18   C18  C17   121.25  3.000
 1N8  H18   C18  C19   118.60  3.000
 1N8  C17   C18  C19   120.15  3.000
 1N8  C21   C17  C16   118.58  3.000
 1N8  C16   C17  C18   120.14  3.000
 1N8  C21   C17  C18   121.27  3.000
 1N8  H16   C16  C17   120.91  3.000
 1N8  H16   C16  C15   119.13  3.000
 1N8  C17   C16  C15   119.94  3.000
 1N8  F3    C21  F2    106.34  3.000
 1N8  F2    C21  F1    107.07  3.000
 1N8  F3    C21  F1    106.97  3.000
 1N8  F1    C21  C17   112.55  3.000
 1N8  F2    C21  C17   111.91  3.000
 1N8  F3    C21  C17   111.64  3.000
 1N8  H12   C12  C13   117.36  3.000
 1N8  H12   C12  C11   120.87  3.000
 1N8  C13   C12  C11   121.70  3.000
 1N8  C8    C13  C24   122.30  3.000
 1N8  C8    C13  C12   118.08  3.000
 1N8  C24   C13  C12   119.62  3.000
 1N8  C25   C24  C13   121.32  3.000
 1N8  C25   C24  C22   120.37  3.000
 1N8  C13   C24  C22   118.31  3.000
 1N8  H253  C25  H252  107.55  3.000
 1N8  H253  C25  H251  108.01  3.000
 1N8  H252  C25  H251  106.78  3.000
 1N8  H253  C25  C24   111.04  3.000
 1N8  H252  C25  C24   111.92  3.000
 1N8  H251  C25  C24   111.33  3.000
 1N8  HN4   N4   C26   117.04  3.000
 1N8  HN4   N4   C20   116.12  3.000
 1N8  C26   N4   C20   126.73  3.000
 1N8  O2    C26  C27   123.17  3.000
 1N8  C27   C26  N4    113.28  3.000
 1N8  O2    C26  N4    123.55  3.000
 1N8  H272  C27  H271  105.84  3.000
 1N8  H272  C27  N6    110.12  3.000
 1N8  H271  C27  N6    112.79  3.000
 1N8  H272  C27  C26   105.93  3.000
 1N8  H271  C27  C26   110.53  3.000
 1N8  N6    C27  C26   111.26  3.000
 1N8  C29   N6   C28   111.85  3.000
 1N8  C28   N6   C27   110.47  3.000
 1N8  C29   N6   C27   112.51  3.000
 1N8  H282  C28  H281  105.75  3.000
 1N8  H282  C28  C30   107.46  3.000
 1N8  H281  C28  C30   109.87  3.000
 1N8  H282  C28  N6    108.51  3.000
 1N8  H281  C28  N6    110.80  3.000
 1N8  C30   C28  N6    114.05  3.000
 1N8  H292  C29  H291  106.07  3.000
 1N8  H292  C29  C5    107.62  3.000
 1N8  H291  C29  C5    109.69  3.000
 1N8  H292  C29  N6    107.55  3.000
 1N8  H291  C29  N6    111.55  3.000
 1N8  C5    C29  N6    113.96  3.000
 1N8  H303  C30  H302  107.05  3.000
 1N8  H303  C30  H301  108.04  3.000
 1N8  H302  C30  H301  108.23  3.000
 1N8  H303  C30  C28   109.56  3.000
 1N8  H302  C30  C28   113.12  3.000
 1N8  H301  C30  C28   110.66  3.000
 1N8  H53   C5   H52   106.91  3.000
 1N8  H53   C5   H51   107.92  3.000
 1N8  H52   C5   H51   108.24  3.000
 1N8  H53   C5   C29   109.51  3.000
 1N8  H52   C5   C29   113.27  3.000
 1N8  H51   C5   C29   110.79  3.000
 1N8  C6    N1   C2    116.67  3.000
 1N8  H2    C2   C3    119.64  3.000
 1N8  H2    C2   N1    117.16  3.000
 1N8  C3    C2   N1    123.20  3.000
 1N8  C7    C3   C4    120.99  3.000
 1N8  C4    C3   C2    115.42  3.000
 1N8  C7    C3   C2    123.57  3.000
 1N8  C10   C4   N5    120.47  3.000
 1N8  C10   C4   C3    118.00  3.000
 1N8  N5    C4   C3    121.53  3.000
 1N8  C6    N5   C4    117.13  3.000
 1N8  N2    C6   N5    118.99  3.000
 1N8  N2    C6   N1    114.98  3.000
 1N8  N5    C6   N1    126.03  3.000
 1N8  H7    C7   C8    120.41  3.000
 1N8  H7    C7   C3    119.24  3.000
 1N8  C8    C7   C3    120.35  3.000
 1N8  C9    C8   C7    118.63  3.000
 1N8  C9    C8   C13   120.28  3.000
 1N8  C7    C8   C13   120.97  3.000
 1N8  H9    C9   C10   119.18  3.000
 1N8  H9    C9   C8    118.88  3.000
 1N8  C10   C9   C8    121.92  3.000
 1N8  H10   C10  C9    120.80  3.000
 1N8  H10   C10  C4    119.12  3.000
 1N8  C9    C10  C4    120.08  3.000
 1N8  H13   C1   H12A  108.42  3.000
 1N8  H13   C1   H11   108.39  3.000
 1N8  H12A  C1   H11   107.88  3.000
 1N8  H13   C1   N2    108.34  3.000
 1N8  H12A  C1   N2    111.83  3.000
 1N8  H11   C1   N2    111.88  3.000
 1N8  HN2   N2   C1    119.36  3.000
 1N8  HN2   N2   C6    117.28  3.000
 1N8  C1    N2   C6    123.36  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
 1N8  CONST_01  C12   C11  C23  C22     0.00   0.0  0
 1N8  CONST_02  C12   C13  C24  C22     0.00   0.0  0
 1N8  CONST_03  C8    C13  C24  C22   180.00   0.0  0
 1N8  CONST_04  C13   C24  C22  C23     0.00   0.0  0
 1N8  CONST_05  C13   C12  C11  C23     0.00   0.0  0
 1N8  CONST_06  C24   C22  C23  C11     0.00   0.0  0
 1N8  CONST_07  C24   C13  C12  C11     0.00   0.0  0
 1N8  CONST_08  C8    C13  C12  C11   180.00   0.0  0
 1N8  CONST_09  C18   C17  C16  C15     0.00   0.0  0
 1N8  CONST_10  C18   C19  C20  C15     0.00   0.0  0
 1N8  CONST_11  C17   C16  C15  C20     0.00   0.0  0
 1N8  CONST_12  C17   C18  C19  C20     0.00   0.0  0
 1N8  CONST_13  C16   C15  C20  C19     0.00   0.0  0
 1N8  CONST_14  C16   C17  C18  C19     0.00   0.0  0
 1N8  CONST_17  C3    C7   C8   C13   180.00   0.0  0
 1N8  CONST_18  C10   C9   C8   C13   180.00   0.0  0
 1N8  CONST_21  C7    C3   C2   N1    180.00   0.0  0
 1N8  CONST_22  C4    C3   C2   N1      0.00   0.0  0
 1N8  CONST_23  C4    N5   C6   N1      0.00   0.0  0
 1N8  CONST_24  N5    C6   N1   C2      0.00   0.0  0
 1N8  CONST_25  C8    C7   C3   C2    180.00   0.0  0
 1N8  CONST_26  N5    C4   C3   C2      0.00   0.0  0
 1N8  CONST_27  C10   C4   C3   C2    180.00   0.0  0
 1N8  CONST_28  C6    N1   C2   C3      0.00   0.0  0
 1N8  CONST_29  C9    C8   C7   C3      0.00   0.0  0
 1N8  CONST_30  C6    N5   C4   C3      0.00   0.0  0
 1N8  CONST_31  C9    C10  C4   C3      0.00   0.0  0
 1N8  CONST_32  C8    C7   C3   C4      0.00   0.0  0
 1N8  CONST_33  C8    C9   C10  C4      0.00   0.0  0
 1N8  CONST_34  C7    C3   C4   N5    180.00   0.0  0
 1N8  CONST_35  C9    C10  C4   N5    180.00   0.0  0
 1N8  CONST_36  C10   C4   N5   C6    180.00   0.0  0
 1N8  CONST_37  C10   C4   C3   C7      0.00   0.0  0
 1N8  CONST_38  C10   C9   C8   C7      0.00   0.0  0
 1N8  CONST_39  C14   C11  C23  C22   180.00   0.0  0
 1N8  CONST_40  C25   C24  C22  C23   180.00   0.0  0
 1N8  CONST_41  C13   C12  C11  C14   180.00   0.0  0
 1N8  CONST_42  C17   C16  C15  N3    180.00   0.0  0
 1N8  CONST_43  C19   C20  C15  N3    180.00   0.0  0
 1N8  CONST_44  C21   C17  C16  C15   180.00   0.0  0
 1N8  CONST_45  C21   C17  C18  C19   180.00   0.0  0
 1N8  CONST_46  N4    C20  C19  C18   180.00   0.0  0
 1N8  CONST_47  N4    C20  C15  C16   180.00   0.0  0
 1N8  CONST_48  C25   C24  C13  C12   180.00   0.0  0
 1N8  CONST_49  C8    C13  C24  C25     0.00   0.0  0
 1N8  CONST_50  N2    C6   N1   C2    180.00   0.0  0
 1N8  CONST_51  N2    C6   N5   C4    180.00   0.0  0
 1N8  CONST_52  H12   C12  C11  C23   180.00   0.0  0
 1N8  CONST_53  H22   C22  C23  C11   180.00   0.0  0
 1N8  CONST_54  H19   C19  C20  C15   180.00   0.0  0
 1N8  CONST_55  H16   C16  C15  C20   180.00   0.0  0
 1N8  CONST_56  H18   C18  C19  C20   180.00   0.0  0
 1N8  CONST_57  H23   C23  C11  C12   180.00   0.0  0
 1N8  CONST_58  H7    C7   C8   C13     0.00   0.0  0
 1N8  CONST_59  H9    C9   C8   C13     0.00   0.0  0
 1N8  CONST_60  H10   C10  C4   C3    180.00   0.0  0
 1N8  CONST_61  H2    C2   C3   C4    180.00   0.0  0
 1N8  CONST_62  C15   N3   C14  C11   180.00   0.0  0
 1N8  CONST_67  C1    N2   C6   N1    180.00   0.0  0
 1N8  CONST_68  C1    N2   C6   N5      0.00   0.0  0
 1N8  CONST_71  HN2   N2   C6   N1      0.00   0.0  0
 1N8  CONST_72  O1    C14  N3   C15     0.00   0.0  0
 1N8  CONST_73  O2    C26  N4   C20     0.00   0.0  0
 1N8  CONST_74  C27   C26  N4   C20   180.00   0.0  0
 1N8  Var_01    O1    C14  C11  C23    27.90  30.0  2
 1N8  Var_02    F3    C21  C17  C18  -108.81  30.0  2
 1N8  Var_03    H251  C25  C24  C22   124.54  30.0  2
 1N8  Var_04    H11   C1   N2   C6     60.59  30.0  3
 1N8  Var_05    N6    C27  C26  N4    139.54  30.0  3
 1N8  Var_06    C29   N6   C27  C26   165.55  30.0  3
 1N8  Var_07    C5    C29  N6   C27   -61.43  30.0  3
 1N8  Var_08    C30   C28  N6   C27   166.11  30.0  3
 1N8  Var_09    H51   C5   C29  N6    -49.72  30.0  3
 1N8  Var_10    H301  C30  C28  N6    -53.22  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
 1N8  plan-1  C22  0.020
 1N8  plan-1  C23  0.020
 1N8  plan-1  C11  0.020
 1N8  plan-1  C14  0.020
 1N8  plan-1  C12  0.020
 1N8  plan-1  C13  0.020
 1N8  plan-1  C24  0.020
 1N8  plan-1  C25  0.020
 1N8  plan-1  C8   0.020
 1N8  plan-1  H22  0.020
 1N8  plan-1  H23  0.020
 1N8  plan-1  H12  0.020
 1N8  plan-2  N3   0.020
 1N8  plan-2  C15  0.020
 1N8  plan-2  C20  0.020
 1N8  plan-2  C19  0.020
 1N8  plan-2  C18  0.020
 1N8  plan-2  C17  0.020
 1N8  plan-2  C16  0.020
 1N8  plan-2  C21  0.020
 1N8  plan-2  N4   0.020
 1N8  plan-2  H19  0.020
 1N8  plan-2  H18  0.020
 1N8  plan-2  H16  0.020
 1N8  plan-3  C13  0.020
 1N8  plan-3  N1   0.020
 1N8  plan-3  C2   0.020
 1N8  plan-3  C3   0.020
 1N8  plan-3  C4   0.020
 1N8  plan-3  N5   0.020
 1N8  plan-3  C6   0.020
 1N8  plan-3  C7   0.020
 1N8  plan-3  C8   0.020
 1N8  plan-3  C9   0.020
 1N8  plan-3  C10  0.020
 1N8  plan-3  H2   0.020
 1N8  plan-3  H7   0.020
 1N8  plan-3  H9   0.020
 1N8  plan-3  H10  0.020
 1N8  plan-3  N2   0.020
 1N8  plan-4  C11  0.020
 1N8  plan-4  C14  0.020
 1N8  plan-4  N3   0.020
 1N8  plan-4  C15  0.020
 1N8  plan-4  O1   0.020
 1N8  plan-4  HN3  0.020
 1N8  plan-5  C20  0.020
 1N8  plan-5  N4   0.020
 1N8  plan-5  C26  0.020
 1N8  plan-5  C27  0.020
 1N8  plan-5  O2   0.020
 1N8  plan-5  HN4  0.020
 1N8  plan-6  C6   0.020
 1N8  plan-6  C1   0.020
 1N8  plan-6  HN2  0.020
 1N8  plan-6  N2   0.020

