# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 12:39:24 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc3N(Cc4ccc(cc4F)C(F)(F)F)C=C(C(=O)c3cc2F)c5noc(Cc6ccccc6)n5
#
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
 KLI  KLI  3-(5-benzyl-1,2,4-oxadiazol-3-yl)-6-fluoro-1-[2-fluoro-4-(trifluoromethyl)benzyl]-7-(4-methylpiperazin-1-yl)quinolin-4(1H)-one  ligand  69  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KLI
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
 KLI  N01   N  NR6   0  -0.547   0.2445   0.1462   0.7119
 KLI  N02   N  N     0  -0.442   4.6617   0.7957  -1.0947
 KLI  N03   N  N     0  -0.155   4.0075  -1.2656  -0.5462
 KLI  N04   N  NT    0  -0.506  -3.7322   2.7324  -0.3100
 KLI  N05   N  NT    0  -0.413  -6.3143   3.4893   0.6132
 KLI  C06   C  CR6   0   0.536  -1.7077   2.9596  -1.6271
 KLI  C07   C  CR6   0   0.217  -2.4080   2.4020  -0.5371
 KLI  C08   C  CR16  0  -0.423  -1.7249   1.4751   0.2369
 KLI  C09   C  CR66  0   0.436  -0.4107   1.0952  -0.0559
 KLI  C10   C  CR66  0  -0.118   0.2680   1.6966  -1.1230
 KLI  C11   C  CR16  0  -0.480  -0.4141   2.6390  -1.9044
 KLI  C12   C  CR16  0   0.037   1.5224  -0.1639   0.4442
 KLI  C13   C  CR6   0  -0.273   2.2523   0.3925  -0.5641
 KLI  C14   C  CR6   0   0.423   1.6545   1.3627  -1.4519
 KLI  C15   C  CR5   0   0.293   3.6326  -0.0368  -0.7493
 KLI  C16   C  CR5   0   0.526   5.6829   0.0083  -1.0748
 KLI  C17   C  CH2   0  -0.420  -0.4340  -0.5376   1.8087
 KLI  C18   C  CR6   0  -0.092  -1.5657  -1.4310   1.3723
 KLI  C19   C  CR16  0  -0.288  -2.7955  -1.3703   2.0189
 KLI  C20   C  CR16  0  -0.265  -3.8493  -2.1895   1.6526
 KLI  C21   C  CR6   0  -0.188  -3.6803  -3.0963   0.6139
 KLI  C22   C  CR16  0  -0.427  -2.4625  -3.1884  -0.0446
 KLI  C23   C  CR6   0   0.578  -1.4318  -2.3630   0.3563
 KLI  C24   C  CT    0   1.058  -4.8401  -3.9368   0.1750
 KLI  C25   C  CH2   0  -0.329  -4.5176   1.8340   0.5159
 KLI  C26   C  CH2   0  -0.275  -5.9957   2.1100   0.3120
 KLI  C27   C  CH2   0  -0.285  -5.5312   4.3776  -0.2204
 KLI  C28   C  CH2   0  -0.318  -4.0494   4.1298  -0.0241
 KLI  C29   C  CH3   0  -0.520  -7.7305   3.7473   0.4879
 KLI  C30   C  CH2   0  -0.644   7.1094   0.3299  -1.3323
 KLI  C31   C  CR6   0   0.108   7.9495   0.1276  -0.0936
 KLI  C32   C  CR16  0  -0.308   8.7936  -0.9707   0.0229
 KLI  C33   C  CR16  0  -0.239   9.5531  -1.1563   1.1715
 KLI  C34   C  CR16  0  -0.265   9.4708  -0.2460   2.2159
 KLI  C35   C  CR16  0  -0.240   8.6271   0.8528   2.1061
 KLI  C36   C  CR16  0  -0.278   7.8717   1.0380   0.9573
 KLI  O37   O  O     0  -0.449   2.2382   1.8641  -2.4086
 KLI  O38   O  O     0  -0.323   5.3599  -1.2362  -0.7489
 KLI  F39   F  F     0  -0.311  -5.6734  -3.2393  -0.6099
 KLI  F40   F  F     0  -0.301  -4.4584  -5.0122  -0.5190
 KLI  F41   F  F     0  -0.306  -5.5615  -4.3712   1.2138
 KLI  F42   F  F     0  -0.300  -0.2531  -2.4759  -0.2688
 KLI  F43   F  F     0  -0.310  -2.3553   3.8111  -2.4371
 KLI  H08   H  HCR6  0   0.296  -2.2309   1.0657   1.0951
 KLI  H11   H  HCR6  0   0.285   0.0833   3.0892  -2.7536
 KLI  H12   H  HCR6  0   0.321   1.9701  -0.8954   1.1032
 KLI  H17   H  HCH2  0   0.322   0.3164  -1.1227   2.3386
 KLI  H17A  H  HCH2  0   0.309  -0.8056   0.2000   2.5211
 KLI  H19   H  HCR6  0   0.292  -2.9300  -0.6604   2.8262
 KLI  H20   H  HCR6  0   0.285  -4.7899  -2.1083   2.1799
 KLI  H22   H  HCR6  0   0.299  -2.2963  -3.8883  -0.8526
 KLI  H25   H  HCH2  0   0.255  -4.3114   0.8033   0.2234
 KLI  H25A  H  HCH2  0   0.222  -4.2699   1.9349   1.5833
 KLI  H26   H  HCH2  0   0.245  -6.5647   1.4556   0.9763
 KLI  H26A  H  HCH2  0   0.198  -6.2698   1.8417  -0.7230
 KLI  H27   H  HCH2  0   0.197  -5.7784   4.2636  -1.2904
 KLI  H27A  H  HCH2  0   0.244  -5.7511   5.4120   0.0531
 KLI  H28   H  HCH2  0   0.227  -3.7710   4.3733   1.0105
 KLI  H28A  H  HCH2  0   0.264  -3.4887   4.7949  -0.6751
 KLI  H29   H  HCH3  0   0.235  -8.2892   3.1074   1.1724
 KLI  H29A  H  HCH3  0   0.235  -7.9455   4.7843   0.7487
 KLI  H29B  H  HCH3  0   0.194  -8.1147   3.5698  -0.5288
 KLI  H30   H  HCH2  0   0.307   7.4764  -0.2976  -2.1474
 KLI  H30A  H  HCH2  0   0.306   7.1574   1.3642  -1.6718
 KLI  H32   H  HCR6  0   0.257   8.8635  -1.6849  -0.7887
 KLI  H33   H  HCR6  0   0.259  10.2092  -2.0135   1.2484
 KLI  H34   H  HCR6  0   0.258  10.0621  -0.3900   3.1108
 KLI  H35   H  HCR6  0   0.259   8.5579   1.5673   2.9159
 KLI  H36   H  HCR6  0   0.256   7.2181   1.8991   0.8774

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
 KLI  C09  N01   single    1.385  0.020  1.385
 KLI  N01  C17   single    1.460  0.020  1.460
 KLI  N01  C12   single    1.342  0.020  1.342
 KLI  C15  N02   aromatic  1.368  0.020  1.368
 KLI  N02  C16   aromatic  1.290  0.020  1.290
 KLI  N03  C15   aromatic  1.301  0.020  1.301
 KLI  N03  O38   aromatic  1.368  0.020  1.368
 KLI  C28  N04   single    1.461  0.020  1.461
 KLI  N04  C25   single    1.451  0.020  1.451
 KLI  N04  C07   single    1.384  0.020  1.384
 KLI  C27  N05   single    1.448  0.020  1.448
 KLI  C29  N05   single    1.445  0.020  1.445
 KLI  N05  C26   single    1.447  0.020  1.447
 KLI  F43  C06   single    1.342  0.020  1.342
 KLI  C06  C07   aromatic  1.410  0.020  1.410
 KLI  C06  C11   aromatic  1.361  0.020  1.361
 KLI  C07  C08   aromatic  1.387  0.020  1.387
 KLI  C08  C09   aromatic  1.399  0.020  1.399
 KLI  C08  H08   single    0.930  0.020  1.080
 KLI  C10  C09   aromatic  1.400  0.020  1.400
 KLI  C11  C10   aromatic  1.401  0.020  1.401
 KLI  C10  C14   single    1.464  0.020  1.464
 KLI  C11  H11   single    0.930  0.020  1.080
 KLI  C13  C12   double    1.363  0.020  1.363
 KLI  C12  H12   single    0.930  0.020  1.080
 KLI  C14  C13   single    1.445  0.020  1.445
 KLI  C13  C15   single    1.457  0.020  1.457
 KLI  O37  C14   double    1.228  0.020  1.228
 KLI  O38  C16   aromatic  1.326  0.020  1.326
 KLI  C16  C30   single    1.485  0.020  1.485
 KLI  C17  C18   single    1.506  0.020  1.506
 KLI  C17  H17   single    0.970  0.020  1.090
 KLI  C17  H17A  single    0.970  0.020  1.090
 KLI  C19  C18   aromatic  1.391  0.020  1.391
 KLI  C18  C23   aromatic  1.385  0.020  1.385
 KLI  C19  C20   aromatic  1.384  0.020  1.384
 KLI  C19  H19   single    0.930  0.020  1.080
 KLI  C20  C21   aromatic  1.389  0.020  1.389
 KLI  C20  H20   single    0.930  0.020  1.080
 KLI  C21  C22   aromatic  1.387  0.020  1.387
 KLI  C21  C24   single    1.498  0.020  1.498
 KLI  C23  C22   aromatic  1.380  0.020  1.380
 KLI  C22  H22   single    0.930  0.020  1.080
 KLI  C23  F42   single    1.339  0.020  1.339
 KLI  F40  C24   single    1.336  0.020  1.336
 KLI  C24  F39   single    1.341  0.020  1.341
 KLI  C24  F41   single    1.337  0.020  1.337
 KLI  C26  C25   single    1.517  0.020  1.517
 KLI  C25  H25   single    0.970  0.020  1.090
 KLI  C25  H25A  single    0.970  0.020  1.090
 KLI  C26  H26   single    0.970  0.020  1.090
 KLI  C26  H26A  single    0.970  0.020  1.090
 KLI  C27  C28   single    1.515  0.020  1.515
 KLI  C27  H27   single    0.970  0.020  1.090
 KLI  C27  H27A  single    0.970  0.020  1.090
 KLI  C28  H28   single    0.970  0.020  1.090
 KLI  C28  H28A  single    0.970  0.020  1.090
 KLI  C29  H29   single    0.970  0.020  1.090
 KLI  C29  H29A  single    0.970  0.020  1.090
 KLI  C29  H29B  single    0.970  0.020  1.090
 KLI  C30  C31   single    1.510  0.020  1.510
 KLI  C30  H30   single    0.970  0.020  1.090
 KLI  C30  H30A  single    0.970  0.020  1.090
 KLI  C31  C32   aromatic  1.390  0.020  1.390
 KLI  C31  C36   aromatic  1.393  0.020  1.393
 KLI  C32  C33   aromatic  1.389  0.020  1.389
 KLI  C32  H32   single    0.930  0.020  1.080
 KLI  C33  C34   aromatic  1.388  0.020  1.388
 KLI  C33  H33   single    0.930  0.020  1.080
 KLI  C35  C34   aromatic  1.390  0.020  1.390
 KLI  C34  H34   single    0.930  0.020  1.080
 KLI  C36  C35   aromatic  1.387  0.020  1.387
 KLI  C35  H35   single    0.930  0.020  1.080
 KLI  C36  H36   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
 KLI  C17   N01  C12   118.96  3.000
 KLI  C12   N01  C09   119.88  3.000
 KLI  C17   N01  C09   121.15  3.000
 KLI  C16   N02  C15   102.72  3.000
 KLI  O38   N03  C15   103.97  3.000
 KLI  C28   N04  C25   111.30  3.000
 KLI  C25   N04  C07   117.62  3.000
 KLI  C28   N04  C07   117.92  3.000
 KLI  C29   N05  C27   111.75  3.000
 KLI  C29   N05  C26   111.58  3.000
 KLI  C27   N05  C26   110.23  3.000
 KLI  F43   C06  C11   119.02  3.000
 KLI  C11   C06  C07   122.42  3.000
 KLI  F43   C06  C07   118.54  3.000
 KLI  C08   C07  C06   116.79  3.000
 KLI  C08   C07  N04   122.63  3.000
 KLI  C06   C07  N04   120.51  3.000
 KLI  H08   C08  C09   120.32  3.000
 KLI  H08   C08  C07   117.85  3.000
 KLI  C09   C08  C07   121.82  3.000
 KLI  C10   C09  C08   119.88  3.000
 KLI  C10   C09  N01   119.16  3.000
 KLI  C08   C09  N01   120.96  3.000
 KLI  C14   C10  C11   119.29  3.000
 KLI  C14   C10  C09   122.17  3.000
 KLI  C11   C10  C09   118.54  3.000
 KLI  H11   C11  C10   119.58  3.000
 KLI  H11   C11  C06   119.91  3.000
 KLI  C10   C11  C06   120.49  3.000
 KLI  H12   C12  C13   120.33  3.000
 KLI  H12   C12  N01   115.40  3.000
 KLI  C13   C12  N01   124.26  3.000
 KLI  C15   C13  C14   120.77  3.000
 KLI  C15   C13  C12   118.74  3.000
 KLI  C14   C13  C12   120.47  3.000
 KLI  O37   C14  C13   123.81  3.000
 KLI  O37   C14  C10   122.16  3.000
 KLI  C13   C14  C10   114.02  3.000
 KLI  C13   C15  N03   122.10  3.000
 KLI  C13   C15  N02   124.43  3.000
 KLI  N03   C15  N02   113.42  3.000
 KLI  O38   C16  C30   118.67  3.000
 KLI  C30   C16  N02   128.74  3.000
 KLI  O38   C16  N02   112.57  3.000
 KLI  H17A  C17  H17   106.28  3.000
 KLI  H17A  C17  C18   109.53  3.000
 KLI  H17   C17  C18   109.87  3.000
 KLI  H17A  C17  N01   109.41  3.000
 KLI  H17   C17  N01   107.27  3.000
 KLI  C18   C17  N01   114.16  3.000
 KLI  C23   C18  C19   117.12  3.000
 KLI  C23   C18  C17   122.61  3.000
 KLI  C19   C18  C17   120.24  3.000
 KLI  H19   C19  C20   119.38  3.000
 KLI  H19   C19  C18   119.00  3.000
 KLI  C20   C19  C18   121.62  3.000
 KLI  H20   C20  C21   121.30  3.000
 KLI  H20   C20  C19   119.25  3.000
 KLI  C21   C20  C19   119.45  3.000
 KLI  C24   C21  C22   120.21  3.000
 KLI  C24   C21  C20   119.41  3.000
 KLI  C22   C21  C20   120.33  3.000
 KLI  H22   C22  C23   119.29  3.000
 KLI  H22   C22  C21   122.16  3.000
 KLI  C23   C22  C21   118.55  3.000
 KLI  F42   C23  C22   118.13  3.000
 KLI  F42   C23  C18   118.96  3.000
 KLI  C22   C23  C18   122.91  3.000
 KLI  F41   C24  F40   107.24  3.000
 KLI  F41   C24  F39   106.77  3.000
 KLI  F40   C24  F39   107.00  3.000
 KLI  F41   C24  C21   111.86  3.000
 KLI  F39   C24  C21   111.16  3.000
 KLI  F40   C24  C21   112.51  3.000
 KLI  H25A  C25  H25   107.70  3.000
 KLI  H25A  C25  C26   109.44  3.000
 KLI  H25   C25  C26   108.65  3.000
 KLI  H25A  C25  N04   111.94  3.000
 KLI  H25   C25  N04   109.27  3.000
 KLI  C26   C25  N04   109.76  3.000
 KLI  H26A  C26  H26   107.18  3.000
 KLI  H26A  C26  C25   108.88  3.000
 KLI  H26   C26  C25   108.47  3.000
 KLI  H26A  C26  N05   111.85  3.000
 KLI  H26   C26  N05   109.25  3.000
 KLI  C25   C26  N05   111.08  3.000
 KLI  H27A  C27  H27   107.18  3.000
 KLI  H27A  C27  C28   108.62  3.000
 KLI  H27   C27  C28   109.12  3.000
 KLI  H27A  C27  N05   109.14  3.000
 KLI  H27   C27  N05   111.93  3.000
 KLI  C28   C27  N05   110.73  3.000
 KLI  H28A  C28  H28   107.33  3.000
 KLI  H28A  C28  C27   109.08  3.000
 KLI  H28   C28  C27   109.48  3.000
 KLI  H28A  C28  N04   110.87  3.000
 KLI  H28   C28  N04   109.95  3.000
 KLI  C27   C28  N04   110.08  3.000
 KLI  H29B  C29  H29A  107.78  3.000
 KLI  H29B  C29  H29   107.82  3.000
 KLI  H29A  C29  H29   107.86  3.000
 KLI  H29B  C29  N05   113.15  3.000
 KLI  H29A  C29  N05   110.01  3.000
 KLI  H29   C29  N05   110.05  3.000
 KLI  H30A  C30  H30   107.34  3.000
 KLI  H30A  C30  C31   110.99  3.000
 KLI  H30   C30  C31   110.38  3.000
 KLI  H30A  C30  C16   107.58  3.000
 KLI  H30   C30  C16   109.14  3.000
 KLI  C31   C30  C16   111.30  3.000
 KLI  C36   C31  C32   119.16  3.000
 KLI  C36   C31  C30   120.02  3.000
 KLI  C32   C31  C30   120.82  3.000
 KLI  H32   C32  C33   119.73  3.000
 KLI  H32   C32  C31   119.82  3.000
 KLI  C33   C32  C31   120.45  3.000
 KLI  H33   C33  C34   120.13  3.000
 KLI  H33   C33  C32   119.73  3.000
 KLI  C34   C33  C32   120.13  3.000
 KLI  H34   C34  C35   120.15  3.000
 KLI  H34   C34  C33   120.17  3.000
 KLI  C35   C34  C33   119.68  3.000
 KLI  H35   C35  C36   119.78  3.000
 KLI  H35   C35  C34   120.11  3.000
 KLI  C36   C35  C34   120.11  3.000
 KLI  H36   C36  C35   119.70  3.000
 KLI  H36   C36  C31   119.82  3.000
 KLI  C35   C36  C31   120.48  3.000
 KLI  C16   O38  N03   107.30  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
 KLI  CONST_01  O38  N03  C15  N02     0.00   0.0  0
 KLI  CONST_02  N03  O38  C16  N02     0.00   0.0  0
 KLI  CONST_03  C16  N02  C15  N03     0.00   0.0  0
 KLI  CONST_04  C09  C08  C07  C06     0.00   0.0  0
 KLI  CONST_05  C09  C10  C11  C06     0.00   0.0  0
 KLI  CONST_06  C10  C11  C06  C07     0.00   0.0  0
 KLI  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 KLI  CONST_08  C11  C06  C07  C08     0.00   0.0  0
 KLI  CONST_09  C11  C10  C09  C08     0.00   0.0  0
 KLI  CONST_10  O38  C16  N02  C15     0.00   0.0  0
 KLI  CONST_11  C16  O38  N03  C15     0.00   0.0  0
 KLI  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 KLI  CONST_13  C21  C22  C23  C18     0.00   0.0  0
 KLI  CONST_14  C22  C23  C18  C19     0.00   0.0  0
 KLI  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 KLI  CONST_16  C23  C18  C19  C20     0.00   0.0  0
 KLI  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 KLI  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 KLI  CONST_19  C34  C35  C36  C31     0.00   0.0  0
 KLI  CONST_20  C35  C36  C31  C32     0.00   0.0  0
 KLI  CONST_21  C35  C34  C33  C32     0.00   0.0  0
 KLI  CONST_22  C36  C31  C32  C33     0.00   0.0  0
 KLI  CONST_23  C36  C35  C34  C33     0.00   0.0  0
 KLI  CONST_24  C11  C06  C07  N04   180.00   0.0  0
 KLI  CONST_25  C09  C08  C07  N04   180.00   0.0  0
 KLI  CONST_26  C16  N02  C15  C13   180.00   0.0  0
 KLI  CONST_27  O38  N03  C15  C13   180.00   0.0  0
 KLI  CONST_28  C30  C16  O38  N03   180.00   0.0  0
 KLI  CONST_29  F43  C06  C07  N04     0.00   0.0  0
 KLI  CONST_30  F43  C06  C07  C08   180.00   0.0  0
 KLI  CONST_31  F43  C06  C11  C10   180.00   0.0  0
 KLI  CONST_32  C30  C16  N02  C15   180.00   0.0  0
 KLI  CONST_33  C20  C19  C18  C17   180.00   0.0  0
 KLI  CONST_34  C22  C23  C18  C17   180.00   0.0  0
 KLI  CONST_35  F42  C23  C18  C19   180.00   0.0  0
 KLI  CONST_36  C24  C21  C20  C19   180.00   0.0  0
 KLI  CONST_37  F42  C23  C22  C21   180.00   0.0  0
 KLI  CONST_38  C24  C21  C22  C23   180.00   0.0  0
 KLI  CONST_39  C33  C32  C31  C30   180.00   0.0  0
 KLI  CONST_40  C35  C36  C31  C30   180.00   0.0  0
 KLI  CONST_41  H08  C08  C09  N01     0.00   0.0  0
 KLI  CONST_42  H11  C11  C06  C07   180.00   0.0  0
 KLI  CONST_43  H20  C20  C19  C18   180.00   0.0  0
 KLI  CONST_44  H22  C22  C23  C18   180.00   0.0  0
 KLI  CONST_45  H19  C19  C20  C21   180.00   0.0  0
 KLI  CONST_46  H33  C33  C32  C31   180.00   0.0  0
 KLI  CONST_47  H35  C35  C36  C31   180.00   0.0  0
 KLI  CONST_48  H36  C36  C31  C32   180.00   0.0  0
 KLI  CONST_49  H34  C34  C33  C32   180.00   0.0  0
 KLI  CONST_50  H32  C32  C33  C34   180.00   0.0  0
 KLI  Var_01    C12  C13  C15  N02  -141.49  30.0  1
 KLI  Var_02    N05  C27  C28  N04    57.02  30.0  1
 KLI  Var_03    N05  C26  C25  N04   -57.33  30.0  1
 KLI  Var_04    C28  N04  C07  C06   -62.06  30.0  1
 KLI  Var_05    C27  C28  N04  C07   162.87  30.0  1
 KLI  Var_06    C26  C25  N04  C07  -162.89  30.0  1
 KLI  Var_07    C27  N05  C26  C25    58.13  30.0  1
 KLI  Var_08    C28  C27  N05  C26   -57.88  30.0  1
 KLI  Var_09    C19  C18  C17  N01  -132.63  30.0  2
 KLI  Var_10    C31  C30  C16  N02   115.05  30.0  2
 KLI  Var_11    C18  C17  N01  C09    65.70  30.0  3
 KLI  Var_12    C32  C31  C30  C16   105.33  30.0  2
 KLI  Var_13    F40  C24  C21  C20  -161.01  30.0  2
 KLI  Var_14    H29  C29  N05  C26    59.62  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
 KLI  plan-1  N02  0.020
 KLI  plan-1  N03  0.020
 KLI  plan-1  C13  0.020
 KLI  plan-1  C15  0.020
 KLI  plan-1  C16  0.020
 KLI  plan-1  C30  0.020
 KLI  plan-1  O38  0.020
 KLI  plan-2  C17  0.020
 KLI  plan-2  C18  0.020
 KLI  plan-2  C19  0.020
 KLI  plan-2  C20  0.020
 KLI  plan-2  C21  0.020
 KLI  plan-2  C22  0.020
 KLI  plan-2  C23  0.020
 KLI  plan-2  C24  0.020
 KLI  plan-2  F42  0.020
 KLI  plan-2  H19  0.020
 KLI  plan-2  H20  0.020
 KLI  plan-2  H22  0.020
 KLI  plan-3  C30  0.020
 KLI  plan-3  C31  0.020
 KLI  plan-3  C32  0.020
 KLI  plan-3  C33  0.020
 KLI  plan-3  C34  0.020
 KLI  plan-3  C35  0.020
 KLI  plan-3  C36  0.020
 KLI  plan-3  H32  0.020
 KLI  plan-3  H33  0.020
 KLI  plan-3  H34  0.020
 KLI  plan-3  H35  0.020
 KLI  plan-3  H36  0.020
 KLI  plan-4  N01  0.020
 KLI  plan-4  N04  0.020
 KLI  plan-4  C06  0.020
 KLI  plan-4  C07  0.020
 KLI  plan-4  C08  0.020
 KLI  plan-4  C09  0.020
 KLI  plan-4  C10  0.020
 KLI  plan-4  C11  0.020
 KLI  plan-4  C12  0.020
 KLI  plan-4  C13  0.020
 KLI  plan-4  C14  0.020
 KLI  plan-4  C15  0.020
 KLI  plan-4  C17  0.020
 KLI  plan-4  O37  0.020
 KLI  plan-4  F43  0.020
 KLI  plan-4  H08  0.020
 KLI  plan-4  H11  0.020
 KLI  plan-4  H12  0.020

