# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:25:11 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(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
 0LI  0LI  3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide  ligand  66  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0LI
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
 0LI  N1    N  N     0  -0.448  -10.1509   0.0289   0.1030
 0LI  N3    N  NT    0  -0.396    6.6323  -1.1594  -0.0015
 0LI  C4    C  CSP   0   0.151   -5.4729   1.0750  -0.4867
 0LI  C5    C  CR6   0  -0.086   -4.1528   1.5481  -0.7102
 0LI  C6    C  CR6   0   0.066   -3.9441   2.8511  -1.1989
 0LI  C7    C  CR16  0  -0.286   -2.6353   3.2664  -1.4059
 0LI  C8    C  CR16  0  -0.279   -1.5581   2.4385  -1.1322
 0LI  C10   C  CR16  0  -0.309   -3.0702   0.7097  -0.4491
 0LI  C13   C  CR6   0   0.413    1.7489   0.1620   0.2424
 0LI  C15   C  CR16  0  -0.289    3.3123  -1.6511   0.2540
 0LI  C17   C  CR6   0  -0.245    4.0026   0.4657   1.0873
 0LI  C21   C  CH2   0  -0.283    7.9663  -1.5870   0.3674
 0LI  C22   C  CH2   0  -0.283    8.9782  -1.1586  -0.6769
 0LI  C24   C  CH2   0  -0.285    6.2744  -1.6740  -1.3070
 0LI  C81   C  CR16  0  -0.284  -10.1353  -2.3776   0.7478
 0LI  C82   C  CR16  0  -0.275   -9.2689  -3.4052   0.9693
 0LI  C83   C  CR16  0  -0.071   -7.8775  -3.1783   0.8215
 0LI  N81   N  N     0  -0.216   -7.3507  -2.0395   0.4828
 0LI  N82   N  N     0  -0.388   -8.2171  -1.0583   0.2735
 0LI  C84   C  CR56  0   0.511   -9.5885  -1.1364   0.3813
 0LI  C1    C  CR15  0  -0.231   -9.1361   0.8603  -0.1849
 0LI  C2    C  CR5   0   0.098   -7.9075   0.2271  -0.0925
 0LI  C3    C  CSP   0   0.095   -6.5990   0.6779  -0.3023
 0LI  C9    C  CR6   0  -0.051   -1.7680   1.1515  -0.6432
 0LI  C11   C  CH3   0  -0.746   -5.0990   3.7585  -1.4805
 0LI  C12   C  C     0   0.535   -0.6568   0.1953  -0.3628
 0LI  O1    O  O     0  -0.454   -0.8264  -1.0088  -0.4288
 0LI  N2    N  NH1   0  -0.769    0.5245   0.7757  -0.0259
 0LI  C14   C  CR16  0  -0.293    2.0451  -1.1692  -0.0323
 0LI  C16   C  CR6   0   0.130    4.3199  -0.8703   0.8043
 0LI  C18   C  CR16  0  -0.404    2.7393   0.9636   0.8118
 0LI  C19   C  CT    0   1.059    4.9974   1.3825   1.7446
 0LI  F1    F  F     0  -0.303    4.5106   2.6172   1.9231
 0LI  F2    F  F     0  -0.317    5.3459   0.9378   2.9638
 0LI  F3    F  F     0  -0.303    6.1247   1.5178   1.0446
 0LI  C23   C  CH2   0  -0.278    7.2916  -1.2441  -2.3461
 0LI  N4    N  NT    0  -0.412    8.6221  -1.6822  -1.9794
 0LI  H7    H  HCR6  0   0.266   -2.4499   4.2587  -1.7966
 0LI  H8    H  HCR6  0   0.266   -0.5603   2.8055  -1.3366
 0LI  H10   H  HCR6  0   0.265   -3.2546  -0.2914  -0.0828
 0LI  H15   H  HCR6  0   0.266    3.5283  -2.6881   0.0274
 0LI  H20   H  HCH2  0   0.225    5.5234  -2.5941   1.0972
 0LI  H20A  H  HCH2  0   0.250    6.0882  -1.2038   1.9912
 0LI  H21   H  HCH2  0   0.235    8.2329  -1.1341   1.3253
 0LI  H21A  H  HCH2  0   0.189    8.0266  -2.6821   0.4990
 0LI  H22   H  HCH2  0   0.187    9.0465  -0.0565  -0.6834
 0LI  H22A  H  HCH2  0   0.234    9.9628  -1.5394  -0.3940
 0LI  H24   H  HCH2  0   0.186    6.1958  -2.7763  -1.3074
 0LI  H24A  H  HCH2  0   0.242    5.2978  -1.2847  -1.6000
 0LI  H81   H  HCR6  0   0.301  -11.2066  -2.4846   0.8426
 0LI  H82   H  HCR6  0   0.294   -9.6178  -4.3866   1.2542
 0LI  H83   H  HCR6  0   0.302   -7.1702  -3.9781   0.9931
 0LI  H1    H  HCR5  0   0.278   -9.2994   1.8932  -0.4525
 0LI  H11   H  HCH3  0   0.257   -5.6199   4.0242  -0.5583
 0LI  H11A  H  HCH3  0   0.258   -4.7684   4.6798  -1.9566
 0LI  H11B  H  HCH3  0   0.254   -5.8327   3.2825  -2.1324
 0LI  HN2   H  HNH1  0   0.425    0.5098   1.7711   0.1357
 0LI  H14   H  HCR6  0   0.287    1.3146  -1.8304  -0.4673
 0LI  H18   H  HCR6  0   0.284    2.4972   1.9929   1.0422
 0LI  H23   H  HCH2  0   0.234    7.0210  -1.6845  -3.3089
 0LI  H23A  H  HCH2  0   0.186    7.2406  -0.1476  -2.4662
 0LI  H25   H  HCH3  0   0.232   10.5793  -1.7197  -2.7052
 0LI  H25A  H  HCH3  0   0.232    9.3239  -1.7770  -3.9427
 0LI  H25B  H  HCH3  0   0.190    9.6968  -0.2459  -3.1356
 0LI  C20   C  CH2   0  -0.379    5.6719  -1.5033   1.0281
 0LI  C25   C  CH3   0  -0.517    9.5980  -1.3325  -2.9842

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
 0LI  N1   C84   aromatic  1.324  0.020  1.324
 0LI  N1   C1    aromatic  1.343  0.020  1.343
 0LI  N3   C20   single    1.449  0.020  1.449
 0LI  N3   C21   single    1.449  0.020  1.449
 0LI  N3   C24   single    1.448  0.020  1.448
 0LI  C4   C5    single    1.420  0.020  1.420
 0LI  C4   C3    triple    1.208  0.020  1.208
 0LI  C5   C6    aromatic  1.407  0.020  1.407
 0LI  C5   C10   aromatic  1.394  0.020  1.394
 0LI  C6   C7    aromatic  1.389  0.020  1.389
 0LI  C6   C11   single    1.495  0.020  1.495
 0LI  C7   C8    aromatic  1.386  0.020  1.386
 0LI  C7   H7    single    0.930  0.020  1.080
 0LI  C8   C9    aromatic  1.393  0.020  1.393
 0LI  C8   H8    single    0.930  0.020  1.080
 0LI  C10  C9    aromatic  1.389  0.020  1.389
 0LI  C10  H10   single    0.930  0.020  1.080
 0LI  C13  N2    single    1.396  0.020  1.396
 0LI  C13  C14   aromatic  1.391  0.020  1.391
 0LI  C13  C18   aromatic  1.396  0.020  1.396
 0LI  C15  C14   aromatic  1.386  0.020  1.386
 0LI  C15  C16   aromatic  1.388  0.020  1.388
 0LI  C15  H15   single    0.930  0.020  1.080
 0LI  C17  C16   aromatic  1.402  0.020  1.402
 0LI  C17  C18   aromatic  1.386  0.020  1.386
 0LI  C17  C19   single    1.504  0.020  1.504
 0LI  C20  C16   single    1.510  0.020  1.510
 0LI  C20  H20   single    0.970  0.020  1.090
 0LI  C20  H20A  single    0.970  0.020  1.090
 0LI  C21  C22   single    1.516  0.020  1.516
 0LI  C21  H21   single    0.970  0.020  1.090
 0LI  C21  H21A  single    0.970  0.020  1.090
 0LI  C22  N4    single    1.448  0.020  1.448
 0LI  C22  H22   single    0.970  0.020  1.090
 0LI  C22  H22A  single    0.970  0.020  1.090
 0LI  C24  C23   single    1.516  0.020  1.516
 0LI  C24  H24   single    0.970  0.020  1.090
 0LI  C24  H24A  single    0.970  0.020  1.090
 0LI  C81  C82   aromatic  1.362  0.020  1.362
 0LI  C81  C84   aromatic  1.405  0.020  1.405
 0LI  C81  H81   single    0.930  0.020  1.080
 0LI  C82  C83   aromatic  1.418  0.020  1.418
 0LI  C82  H82   single    0.930  0.020  1.080
 0LI  C83  N81   aromatic  1.300  0.020  1.300
 0LI  C83  H83   single    0.930  0.020  1.080
 0LI  N81  N82   aromatic  1.326  0.020  1.326
 0LI  N82  C84   aromatic  1.378  0.020  1.378
 0LI  N82  C2    aromatic  1.372  0.020  1.372
 0LI  C1   C2    aromatic  1.385  0.020  1.385
 0LI  C1   H1    single    0.930  0.020  1.080
 0LI  C2   C3    single    1.400  0.020  1.400
 0LI  C9   C12   single    1.493  0.020  1.493
 0LI  C11  H11   single    0.970  0.020  1.090
 0LI  C11  H11A  single    0.970  0.020  1.090
 0LI  C11  H11B  single    0.970  0.020  1.090
 0LI  C12  O1    double    1.218  0.020  1.218
 0LI  C12  N2    single    1.359  0.020  1.359
 0LI  N2   HN2   single    0.860  0.020  1.020
 0LI  C14  H14   single    0.930  0.020  1.080
 0LI  C18  H18   single    0.930  0.020  1.080
 0LI  C19  F1    single    1.339  0.020  1.339
 0LI  C19  F2    single    1.344  0.020  1.344
 0LI  C19  F3    single    1.334  0.020  1.334
 0LI  C23  N4    single    1.448  0.020  1.448
 0LI  C23  H23   single    0.970  0.020  1.090
 0LI  C23  H23A  single    0.970  0.020  1.090
 0LI  C25  N4    single    1.444  0.020  1.444
 0LI  C25  H25   single    0.970  0.020  1.090
 0LI  C25  H25A  single    0.970  0.020  1.090
 0LI  C25  H25B  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
 0LI  C1    N1   C84   105.60  3.000
 0LI  C24   N3   C21   110.62  3.000
 0LI  C24   N3   C20   113.10  3.000
 0LI  C21   N3   C20   111.05  3.000
 0LI  C3    C4   C5    180.00  3.000
 0LI  C10   C5   C6    120.45  3.000
 0LI  C10   C5   C4    119.48  3.000
 0LI  C6    C5   C4    120.07  3.000
 0LI  C11   C6   C7    121.22  3.000
 0LI  C11   C6   C5    120.84  3.000
 0LI  C7    C6   C5    117.93  3.000
 0LI  H7    C7   C8    119.06  3.000
 0LI  H7    C7   C6    119.30  3.000
 0LI  C8    C7   C6    121.64  3.000
 0LI  H8    C8   C9    121.23  3.000
 0LI  H8    C8   C7    118.46  3.000
 0LI  C9    C8   C7    120.28  3.000
 0LI  H10   C10  C9    120.10  3.000
 0LI  H10   C10  C5    119.19  3.000
 0LI  C9    C10  C5    120.71  3.000
 0LI  C18   C13  C14   118.63  3.000
 0LI  C18   C13  N2    116.64  3.000
 0LI  C14   C13  N2    124.72  3.000
 0LI  H15   C15  C16   118.46  3.000
 0LI  H15   C15  C14   118.17  3.000
 0LI  C16   C15  C14   123.37  3.000
 0LI  C19   C17  C18   118.09  3.000
 0LI  C19   C17  C16   121.29  3.000
 0LI  C18   C17  C16   120.58  3.000
 0LI  H21A  C21  H21   107.05  3.000
 0LI  H21A  C21  C22   109.02  3.000
 0LI  H21   C21  C22   108.90  3.000
 0LI  H21A  C21  N3    111.91  3.000
 0LI  H21   C21  N3    109.00  3.000
 0LI  C22   C21  N3    110.85  3.000
 0LI  H22A  C22  H22   107.07  3.000
 0LI  H22A  C22  N4    109.17  3.000
 0LI  H22   C22  N4    111.76  3.000
 0LI  H22A  C22  C21   108.94  3.000
 0LI  H22   C22  C21   109.11  3.000
 0LI  N4    C22  C21   110.68  3.000
 0LI  H24A  C24  H24   106.98  3.000
 0LI  H24A  C24  C23   108.37  3.000
 0LI  H24   C24  C23   109.28  3.000
 0LI  H24A  C24  N3    109.66  3.000
 0LI  H24   C24  N3    111.86  3.000
 0LI  C23   C24  N3    110.56  3.000
 0LI  H81   C81  C84   119.74  3.000
 0LI  H81   C81  C82   122.78  3.000
 0LI  C84   C81  C82   117.48  3.000
 0LI  H82   C82  C83   119.35  3.000
 0LI  H82   C82  C81   121.54  3.000
 0LI  C83   C82  C81   119.11  3.000
 0LI  H83   C83  N81   115.11  3.000
 0LI  H83   C83  C82   120.46  3.000
 0LI  N81   C83  C82   124.43  3.000
 0LI  N82   N81  C83   115.14  3.000
 0LI  C2    N82  C84   107.38  3.000
 0LI  C2    N82  N81   126.03  3.000
 0LI  C84   N82  N81   126.60  3.000
 0LI  N82   C84  C81   117.25  3.000
 0LI  N82   C84  N1    110.89  3.000
 0LI  C81   C84  N1    131.86  3.000
 0LI  H1    C1   C2    126.03  3.000
 0LI  H1    C1   N1    122.08  3.000
 0LI  C2    C1   N1    111.90  3.000
 0LI  C3    C2   C1    132.21  3.000
 0LI  C3    C2   N82   123.55  3.000
 0LI  C1    C2   N82   104.24  3.000
 0LI  C2    C3   C4    180.00  3.000
 0LI  C12   C9   C10   117.91  3.000
 0LI  C12   C9   C8    123.07  3.000
 0LI  C10   C9   C8    118.97  3.000
 0LI  H11B  C11  H11A  108.20  3.000
 0LI  H11B  C11  H11   106.87  3.000
 0LI  H11A  C11  H11   107.96  3.000
 0LI  H11B  C11  C6    111.54  3.000
 0LI  H11A  C11  C6    111.18  3.000
 0LI  H11   C11  C6    110.91  3.000
 0LI  N2    C12  O1    123.85  3.000
 0LI  N2    C12  C9    114.85  3.000
 0LI  O1    C12  C9    121.30  3.000
 0LI  HN2   N2   C12   116.66  3.000
 0LI  HN2   N2   C13   114.58  3.000
 0LI  C12   N2   C13   128.51  3.000
 0LI  H14   C14  C15   119.36  3.000
 0LI  H14   C14  C13   121.52  3.000
 0LI  C15   C14  C13   119.12  3.000
 0LI  C20   C16  C17   124.92  3.000
 0LI  C20   C16  C15   118.22  3.000
 0LI  C17   C16  C15   116.85  3.000
 0LI  H18   C18  C17   120.23  3.000
 0LI  H18   C18  C13   118.32  3.000
 0LI  C17   C18  C13   121.45  3.000
 0LI  F3    C19  F2    106.89  3.000
 0LI  F3    C19  F1    106.48  3.000
 0LI  F2    C19  F1    106.17  3.000
 0LI  F3    C19  C17   113.05  3.000
 0LI  F2    C19  C17   111.49  3.000
 0LI  F1    C19  C17   112.32  3.000
 0LI  H23A  C23  H23   107.03  3.000
 0LI  H23A  C23  N4    111.74  3.000
 0LI  H23   C23  N4    109.19  3.000
 0LI  H23A  C23  C24   108.97  3.000
 0LI  H23   C23  C24   108.87  3.000
 0LI  N4    C23  C24   110.92  3.000
 0LI  C25   N4   C23   111.81  3.000
 0LI  C25   N4   C22   111.85  3.000
 0LI  C23   N4   C22   110.14  3.000
 0LI  H20A  C20  H20   105.52  3.000
 0LI  H20A  C20  C16   110.95  3.000
 0LI  H20   C20  C16   107.67  3.000
 0LI  H20A  C20  N3    108.00  3.000
 0LI  H20   C20  N3    111.61  3.000
 0LI  C16   C20  N3    112.87  3.000
 0LI  H25B  C25  H25A  107.67  3.000
 0LI  H25B  C25  H25   107.73  3.000
 0LI  H25A  C25  H25   107.81  3.000
 0LI  H25B  C25  N4    113.28  3.000
 0LI  H25A  C25  N4    110.05  3.000
 0LI  H25   C25  N4    110.12  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
 0LI  CONST_01  C82  C81  C84  N1    180.00   0.0  0
 0LI  CONST_02  N81  N82  C84  N1    180.00   0.0  0
 0LI  CONST_03  C2   N82  C84  N1      0.00   0.0  0
 0LI  CONST_04  N82  C2   C1   N1      0.00   0.0  0
 0LI  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 0LI  CONST_06  C8   C9   C10  C5      0.00   0.0  0
 0LI  CONST_07  C9   C10  C5   C6      0.00   0.0  0
 0LI  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 0LI  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 0LI  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 0LI  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 0LI  CONST_12  C16  C17  C18  C13     0.00   0.0  0
 0LI  CONST_13  C18  C13  C14  C15     0.00   0.0  0
 0LI  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 0LI  CONST_15  C14  C15  C16  C17     0.00   0.0  0
 0LI  CONST_16  C14  C13  C18  C17     0.00   0.0  0
 0LI  CONST_17  N81  C83  C82  C81     0.00   0.0  0
 0LI  CONST_18  C1   N1   C84  C81   180.00   0.0  0
 0LI  CONST_19  N81  N82  C84  C81     0.00   0.0  0
 0LI  CONST_20  C2   N82  C84  C81   180.00   0.0  0
 0LI  CONST_21  N82  C84  C81  C82     0.00   0.0  0
 0LI  CONST_22  N82  N81  C83  C82     0.00   0.0  0
 0LI  CONST_23  C84  C81  C82  C83     0.00   0.0  0
 0LI  CONST_24  C84  N82  N81  C83     0.00   0.0  0
 0LI  CONST_25  C2   N82  N81  C83   180.00   0.0  0
 0LI  CONST_26  C1   C2   N82  N81   180.00   0.0  0
 0LI  CONST_27  C1   N1   C84  N82     0.00   0.0  0
 0LI  CONST_28  C2   C1   N1   C84     0.00   0.0  0
 0LI  CONST_29  C1   C2   N82  C84     0.00   0.0  0
 0LI  CONST_30  C3   C2   C1   N1    180.00   0.0  0
 0LI  CONST_31  C7   C6   C5   C4    180.00   0.0  0
 0LI  CONST_32  C9   C10  C5   C4    180.00   0.0  0
 0LI  CONST_33  C12  C9   C10  C5    180.00   0.0  0
 0LI  CONST_34  C12  C9   C8   C7    180.00   0.0  0
 0LI  CONST_35  C11  C6   C7   C8    180.00   0.0  0
 0LI  CONST_36  C11  C6   C5   C10   180.00   0.0  0
 0LI  CONST_37  C19  C17  C18  C13   180.00   0.0  0
 0LI  CONST_38  N2   C13  C14  C15   180.00   0.0  0
 0LI  CONST_39  C19  C17  C16  C15   180.00   0.0  0
 0LI  CONST_40  N2   C13  C18  C17   180.00   0.0  0
 0LI  CONST_41  C14  C15  C16  C20   180.00   0.0  0
 0LI  CONST_42  C18  C17  C16  C20   180.00   0.0  0
 0LI  CONST_43  C3   C2   N82  N81     0.00   0.0  0
 0LI  CONST_44  C3   C2   N82  C84   180.00   0.0  0
 0LI  CONST_45  H81  C81  C84  N1      0.00   0.0  0
 0LI  CONST_46  H7   C7   C6   C5    180.00   0.0  0
 0LI  CONST_47  H10  C10  C5   C6    180.00   0.0  0
 0LI  CONST_48  H8   C8   C7   C6    180.00   0.0  0
 0LI  CONST_49  H15  C15  C14  C13   180.00   0.0  0
 0LI  CONST_50  H83  C83  C82  C81   180.00   0.0  0
 0LI  CONST_51  H82  C82  C83  N81   180.00   0.0  0
 0LI  CONST_52  H1   C1   C2   N82   180.00   0.0  0
 0LI  CONST_53  H18  C18  C13  C14   180.00   0.0  0
 0LI  CONST_54  H14  C14  C15  C16   180.00   0.0  0
 0LI  CONST_55  C9   C12  N2   C13   180.00   0.0  0
 0LI  CONST_56  C14  C13  N2   C12     0.00   0.0  0
 0LI  CONST_57  C18  C13  N2   C12   180.00   0.0  0
 0LI  CONST_58  HN2  N2   C13  C14   180.00   0.0  0
 0LI  CONST_59  O1   C12  N2   C13     0.00   0.0  0
 0LI  Var_01    N4   C22  C21  N3    -57.13  30.0  1
 0LI  Var_02    N4   C23  C24  N3     57.24  30.0  1
 0LI  Var_03    C23  C24  N3   C21   -56.53  30.0  1
 0LI  Var_04    C23  N4   C22  C21    57.26  30.0  1
 0LI  Var_05    C24  N3   C21  C22    56.64  30.0  1
 0LI  Var_06    C24  C23  N4   C22   -57.45  30.0  1
 0LI  Var_07    C15  C16  C20  N3    100.58  30.0  2
 0LI  Var_08    C16  C20  N3   C21   169.95  30.0  3
 0LI  Var_09    O1   C12  C9   C8   -152.00  30.0  2
 0LI  Var_10    F1   C19  C17  C16   179.62  30.0  2
 0LI  Var_11    H11  C11  C6   C5     66.35  30.0  2
 0LI  Var_12    H25  C25  N4   C22    58.85  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
 0LI  plan-1  C4   0.020
 0LI  plan-1  C5   0.020
 0LI  plan-1  C6   0.020
 0LI  plan-1  C7   0.020
 0LI  plan-1  C8   0.020
 0LI  plan-1  C10  0.020
 0LI  plan-1  C3   0.020
 0LI  plan-1  C9   0.020
 0LI  plan-1  C11  0.020
 0LI  plan-1  C12  0.020
 0LI  plan-1  H7   0.020
 0LI  plan-1  H8   0.020
 0LI  plan-1  H10  0.020
 0LI  plan-2  C13  0.020
 0LI  plan-2  C15  0.020
 0LI  plan-2  C17  0.020
 0LI  plan-2  N2   0.020
 0LI  plan-2  C14  0.020
 0LI  plan-2  C16  0.020
 0LI  plan-2  C18  0.020
 0LI  plan-2  C19  0.020
 0LI  plan-2  H15  0.020
 0LI  plan-2  H14  0.020
 0LI  plan-2  H18  0.020
 0LI  plan-2  C20  0.020
 0LI  plan-3  N1   0.020
 0LI  plan-3  C4   0.020
 0LI  plan-3  C81  0.020
 0LI  plan-3  C82  0.020
 0LI  plan-3  C83  0.020
 0LI  plan-3  N81  0.020
 0LI  plan-3  N82  0.020
 0LI  plan-3  C84  0.020
 0LI  plan-3  C1   0.020
 0LI  plan-3  C2   0.020
 0LI  plan-3  C3   0.020
 0LI  plan-3  H81  0.020
 0LI  plan-3  H82  0.020
 0LI  plan-3  H83  0.020
 0LI  plan-3  H1   0.020
 0LI  plan-4  C13  0.020
 0LI  plan-4  C9   0.020
 0LI  plan-4  C12  0.020
 0LI  plan-4  O1   0.020
 0LI  plan-4  N2   0.020
 0LI  plan-4  HN2  0.020

