# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 23:59:04 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
#
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
 919  919  4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide  ligand  69  41  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_919
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
 919  C1    C  CR6   0   0.320   4.4952   0.0105   0.1941
 919  C2    C  CR16  0  -0.296   3.8406  -1.0396   0.8783
 919  C3    C  CR16  0  -0.289   4.5182  -2.1858   1.1850
 919  C4    C  CR66  0   0.207   5.8825  -2.3307   0.8476
 919  C5    C  CR66  0   0.084   6.5354  -1.2645   0.1814
 919  C6    C  CR16  0  -0.355   5.8171  -0.0975  -0.1473
 919  C9    C  CR16  0  -0.078   7.7844  -3.5912   0.8729
 919  N10   N  N     0  -0.428   6.5204  -3.4771   1.1818
 919  C13   C  CR16  0  -0.181   7.9023  -1.4290  -0.1366
 919  C14   C  CR16  0  -0.325   8.5281  -2.5917   0.2089
 919  C22   C  CR16  0  -0.059  -8.6417  -1.2560  -0.1882
 919  N23   N  N     0  -0.450  -8.2858  -0.5799   0.8963
 919  C24   C  CR6   0   0.124  -6.9903  -0.3804   1.0998
 919  C25   C  CR16  0  -0.395  -5.9941  -0.8330   0.2482
 919  C26   C  CR6   0   0.472  -6.3848  -1.5344  -0.8855
 919  C27   C  CR16  0  -0.387  -7.7393  -1.7540  -1.1098
 919  C34   C  CR16  0  -0.273  -2.3579  -0.2564  -2.1409
 919  C35   C  CR16  0  -0.306  -3.7147  -0.5279  -2.1975
 919  C36   C  CR6   0   0.305  -4.1892  -1.7300  -1.6984
 919  C37   C  CR16  0  -0.463  -3.3327  -2.6607  -1.1365
 919  C38   C  CR6   0   0.512  -1.9889  -2.3535  -1.0787
 919  C39   C  CR6   0   0.181  -1.4683  -1.1619  -1.5698
 919  C46   C  CR5   0   0.359   3.5202   3.2937  -0.2895
 919  C47   C  CR15  0  -0.537   2.3359   2.6905  -0.7692
 919  C48   C  CR5   0   0.641   2.5582   1.3425  -0.6447
 919  N49   N  NR5   0  -0.451   3.7957   1.1972  -0.1002
 919  N50   N  N     0  -0.311   4.3912   2.3870   0.0933
 919  C58   C  C     0   0.727   0.4380   0.2343  -1.0133
 919  N60   N  NH1   0  -0.778  -0.0909  -0.9259  -1.5055
 919  O63   O  O     0  -0.483  -0.2313   1.1676  -0.6200
 919  F68   F  F     0  -0.301  -1.1471  -3.2412  -0.5355
 919  O72   O  O     0  -0.487  -5.4162   0.6081   2.5918
 919  N74   N  NH1   0  -0.633  -7.6108   0.7876   3.0926
 919  C76   C  CH3   0  -0.516  -7.4241   1.5427   4.3068
 919  C79   C  CT    0  -0.193   3.8105   4.7682  -0.2019
 919  C81   C  CH3   0  -0.631   2.8358   5.4116   0.7925
 919  C83   C  CH3   0  -0.637   5.2448   5.0222   0.2594
 919  C85   C  CH3   0  -0.634   3.6063   5.4003  -1.5843
 919  H2    H  HCR6  0   0.288   2.8082  -0.9286   1.1806
 919  H3    H  HCR6  0   0.271   4.0238  -2.9914   1.7117
 919  H6    H  HCR6  0   0.277   6.3187   0.7098  -0.6650
 919  H9    H  HCR6  0   0.268   8.2724  -4.5187   1.1530
 919  H13   H  HCR6  0   0.277   8.4339  -0.6357  -0.6474
 919  H14   H  HCR6  0   0.276   9.5722  -2.7597  -0.0148
 919  H22   H  HCR6  0   0.277  -9.7034  -1.4104  -0.3397
 919  H25   H  HCR6  0   0.296  -4.9573  -0.6356   0.4815
 919  H27   H  HCR6  0   0.292  -8.0815  -2.2945  -1.9818
 919  H34   H  HCR6  0   0.287  -1.9874   0.6679  -2.5590
 919  H35   H  HCR6  0   0.288  -4.3912   0.1854  -2.6496
 919  H37   H  HCR6  0   0.304  -3.6981  -3.6020  -0.7466
 919  H47   H  HCR5  0   0.270   1.4590   3.1688  -1.1684
 919  HN56  H  HNH1  0   0.421   2.3055  -0.5484  -1.4029
 919  HN60  H  HNH1  0   0.415   0.5216  -1.7051  -1.6946
 919  HN74  H  HNH1  0   0.409  -8.5428   0.5618   2.7820
 919  H76   H  HCH3  0   0.240  -6.9501   2.5060   4.1133
 919  H76A  H  HCH3  0   0.253  -8.3977   1.7227   4.7527
 919  H76B  H  HCH3  0   0.241  -6.8111   0.9999   5.0268
 919  H81   H  HCH3  0   0.229   2.9599   4.9979   1.7949
 919  H81A  H  HCH3  0   0.228   3.0116   6.4880   0.8498
 919  H81B  H  HCH3  0   0.228   1.7970   5.2606   0.4939
 919  H83   H  HCH3  0   0.226   5.9725   4.5869  -0.4265
 919  H83A  H  HCH3  0   0.226   5.4276   6.0973   0.3058
 919  H83B  H  HCH3  0   0.227   5.4324   4.6094   1.2509
 919  H85   H  HCH3  0   0.228   2.5824   5.2740  -1.9398
 919  H85A  H  HCH3  0   0.229   3.8124   6.4716  -1.5428
 919  H85B  H  HCH3  0   0.229   4.2740   4.9579  -2.3256
 919  N56   N  NH1   0  -0.795   1.8101   0.2403  -1.0130
 919  O65   O  O2    0  -0.499  -5.5258  -2.0346  -1.7969
 919  C70   C  C     0   0.540  -6.5924   0.3862   2.3337

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
 919  C1   C2    aromatic  1.414  0.020  1.414
 919  C1   C6    aromatic  1.370  0.020  1.370
 919  C1   N49   single    1.409  0.020  1.409
 919  C2   C3    aromatic  1.366  0.020  1.366
 919  C3   C4    aromatic  1.413  0.020  1.413
 919  C4   C5    aromatic  1.417  0.020  1.417
 919  C4   N10   aromatic  1.354  0.020  1.354
 919  C5   C6    aromatic  1.409  0.020  1.409
 919  C5   C13   aromatic  1.413  0.020  1.413
 919  C9   N10   aromatic  1.306  0.020  1.306
 919  C9   C14   aromatic  1.412  0.020  1.412
 919  C13  C14   aromatic  1.365  0.020  1.365
 919  C22  N23   aromatic  1.327  0.020  1.327
 919  C22  C27   aromatic  1.383  0.020  1.383
 919  N23  C24   aromatic  1.327  0.020  1.327
 919  C24  C25   aromatic  1.387  0.020  1.387
 919  C24  C70   single    1.506  0.020  1.506
 919  C25  C26   aromatic  1.389  0.020  1.389
 919  C26  C27   aromatic  1.390  0.020  1.390
 919  C26  O65   single    1.349  0.020  1.349
 919  C34  C35   aromatic  1.385  0.020  1.385
 919  C34  C39   aromatic  1.392  0.020  1.392
 919  C35  C36   aromatic  1.385  0.020  1.385
 919  C36  C37   aromatic  1.384  0.020  1.384
 919  C36  O65   single    1.374  0.020  1.374
 919  C37  C38   aromatic  1.380  0.020  1.380
 919  C38  C39   aromatic  1.390  0.020  1.390
 919  C38  F68   single    1.339  0.020  1.339
 919  C39  N60   single    1.399  0.020  1.399
 919  C46  C47   aromatic  1.413  0.020  1.413
 919  C46  N50   aromatic  1.314  0.020  1.314
 919  C46  C79   single    1.505  0.020  1.505
 919  C47  C48   aromatic  1.372  0.020  1.372
 919  C48  N49   aromatic  1.360  0.020  1.360
 919  C48  N56   single    1.382  0.020  1.382
 919  N49  N50   aromatic  1.344  0.020  1.344
 919  N56  C58   single    1.372  0.020  1.372
 919  C58  N60   single    1.367  0.020  1.367
 919  C58  O63   double    1.214  0.020  1.214
 919  C70  O72   double    1.224  0.020  1.224
 919  C70  N74   single    1.332  0.020  1.332
 919  N74  C76   single    1.442  0.020  1.442
 919  C79  C81   single    1.534  0.020  1.534
 919  C79  C83   single    1.528  0.020  1.528
 919  C79  C85   single    1.534  0.020  1.534
 919  C2   H2    single    0.930  0.020  1.080
 919  C3   H3    single    0.930  0.020  1.080
 919  C6   H6    single    0.930  0.020  1.080
 919  C9   H9    single    0.930  0.020  1.080
 919  C13  H13   single    0.930  0.020  1.080
 919  C14  H14   single    0.930  0.020  1.080
 919  C22  H22   single    0.930  0.020  1.080
 919  C25  H25   single    0.930  0.020  1.080
 919  C27  H27   single    0.930  0.020  1.080
 919  C34  H34   single    0.930  0.020  1.080
 919  C35  H35   single    0.930  0.020  1.080
 919  C37  H37   single    0.930  0.020  1.080
 919  C47  H47   single    0.930  0.020  1.080
 919  N56  HN56  single    0.860  0.020  1.020
 919  N60  HN60  single    0.860  0.020  1.020
 919  N74  HN74  single    0.860  0.020  1.020
 919  C76  H76   single    0.970  0.020  1.090
 919  C76  H76A  single    0.970  0.020  1.090
 919  C76  H76B  single    0.970  0.020  1.090
 919  C81  H81   single    0.970  0.020  1.090
 919  C81  H81A  single    0.970  0.020  1.090
 919  C81  H81B  single    0.970  0.020  1.090
 919  C83  H83   single    0.970  0.020  1.090
 919  C83  H83A  single    0.970  0.020  1.090
 919  C83  H83B  single    0.970  0.020  1.090
 919  C85  H85   single    0.970  0.020  1.090
 919  C85  H85A  single    0.970  0.020  1.090
 919  C85  H85B  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
 919  N49   C1   C6    119.58  3.000
 919  N49   C1   C2    119.80  3.000
 919  C6    C1   C2    120.59  3.000
 919  H2    C2   C3    119.79  3.000
 919  H2    C2   C1    120.06  3.000
 919  C3    C2   C1    120.14  3.000
 919  H3    C3   C4    118.76  3.000
 919  H3    C3   C2    120.48  3.000
 919  C4    C3   C2    120.75  3.000
 919  N10   C4   C5    122.42  3.000
 919  N10   C4   C3    118.88  3.000
 919  C5    C4   C3    118.69  3.000
 919  C13   C5   C6    122.48  3.000
 919  C13   C5   C4    117.65  3.000
 919  C6    C5   C4    119.87  3.000
 919  H6    C6   C5    119.55  3.000
 919  H6    C6   C1    120.51  3.000
 919  C5    C6   C1    119.94  3.000
 919  H9    C9   C14   119.33  3.000
 919  H9    C9   N10   116.67  3.000
 919  C14   C9   N10   124.00  3.000
 919  C9    N10  C4    118.14  3.000
 919  H13   C13  C14   121.22  3.000
 919  H13   C13  C5    119.72  3.000
 919  C14   C13  C5    119.06  3.000
 919  H14   C14  C13   121.53  3.000
 919  H14   C14  C9    119.74  3.000
 919  C13   C14  C9    118.73  3.000
 919  H22   C22  C27   119.67  3.000
 919  H22   C22  N23   116.73  3.000
 919  C27   C22  N23   123.60  3.000
 919  C24   N23  C22   117.65  3.000
 919  C70   C24  C25   118.66  3.000
 919  C70   C24  N23   117.40  3.000
 919  C25   C24  N23   123.94  3.000
 919  H25   C25  C26   122.55  3.000
 919  H25   C25  C24   119.80  3.000
 919  C26   C25  C24   117.65  3.000
 919  O65   C26  C27   116.93  3.000
 919  O65   C26  C25   124.03  3.000
 919  C27   C26  C25   119.03  3.000
 919  H27   C27  C26   121.15  3.000
 919  H27   C27  C22   120.72  3.000
 919  C26   C27  C22   118.13  3.000
 919  H34   C34  C39   119.76  3.000
 919  H34   C34  C35   119.21  3.000
 919  C39   C34  C35   121.02  3.000
 919  H35   C35  C36   120.56  3.000
 919  H35   C35  C34   120.02  3.000
 919  C36   C35  C34   119.40  3.000
 919  O65   C36  C37   118.80  3.000
 919  O65   C36  C35   119.97  3.000
 919  C37   C36  C35   121.19  3.000
 919  H37   C37  C38   120.49  3.000
 919  H37   C37  C36   121.48  3.000
 919  C38   C37  C36   118.03  3.000
 919  F68   C38  C39   118.45  3.000
 919  F68   C38  C37   118.80  3.000
 919  C39   C38  C37   122.75  3.000
 919  N60   C39  C38   119.81  3.000
 919  N60   C39  C34   122.57  3.000
 919  C38   C39  C34   117.60  3.000
 919  C79   C46  N50   122.07  3.000
 919  C79   C46  C47   126.84  3.000
 919  N50   C46  C47   111.09  3.000
 919  H47   C47  C48   127.06  3.000
 919  H47   C47  C46   128.27  3.000
 919  C48   C47  C46   104.65  3.000
 919  N56   C48  N49   120.94  3.000
 919  N56   C48  C47   132.20  3.000
 919  N49   C48  C47   106.79  3.000
 919  N50   N49  C48   111.48  3.000
 919  N50   N49  C1    119.71  3.000
 919  C48   N49  C1    128.73  3.000
 919  N49   N50  C46   105.97  3.000
 919  O63   C58  N60   123.78  3.000
 919  O63   C58  N56   123.22  3.000
 919  N60   C58  N56   113.00  3.000
 919  HN60  N60  C58   119.22  3.000
 919  HN60  N60  C39   117.31  3.000
 919  C58   N60  C39   122.73  3.000
 919  HN74  N74  C76   119.77  3.000
 919  HN74  N74  C70   117.63  3.000
 919  C76   N74  C70   122.59  3.000
 919  H76B  C76  H76A  108.39  3.000
 919  H76B  C76  H76   108.20  3.000
 919  H76A  C76  H76   108.42  3.000
 919  H76B  C76  N74   111.60  3.000
 919  H76A  C76  N74   108.45  3.000
 919  H76   C76  N74   111.68  3.000
 919  C85   C79  C83   109.19  3.000
 919  C85   C79  C81   109.08  3.000
 919  C83   C79  C81   109.33  3.000
 919  C85   C79  C46   109.00  3.000
 919  C83   C79  C46   111.19  3.000
 919  C81   C79  C46   109.03  3.000
 919  H81B  C81  H81A  107.70  3.000
 919  H81B  C81  H81   107.88  3.000
 919  H81A  C81  H81   107.88  3.000
 919  H81B  C81  C79   111.68  3.000
 919  H81A  C81  C79   110.19  3.000
 919  H81   C81  C79   111.35  3.000
 919  H83B  C83  H83A  107.79  3.000
 919  H83B  C83  H83   107.82  3.000
 919  H83A  C83  H83   107.94  3.000
 919  H83B  C83  C79   111.91  3.000
 919  H83A  C83  C79   109.50  3.000
 919  H83   C83  C79   111.72  3.000
 919  H85B  C85  H85A  107.95  3.000
 919  H85B  C85  H85   107.81  3.000
 919  H85A  C85  H85   107.64  3.000
 919  H85B  C85  C79   111.33  3.000
 919  H85A  C85  C79   110.18  3.000
 919  H85   C85  C79   111.77  3.000
 919  HN56  N56  C58   119.15  3.000
 919  HN56  N56  C48   117.41  3.000
 919  C58   N56  C48   123.01  3.000
 919  C36   O65  C26   119.26  3.000
 919  N74   C70  O72   124.04  3.000
 919  N74   C70  C24   114.72  3.000
 919  O72   C70  C24   121.24  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
 919  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 919  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 919  CONST_03  C13   C5   C6   C1   180.00   0.0  0
 919  CONST_04  C47   C48  N49  C1   180.00   0.0  0
 919  CONST_05  C46   N50  N49  C1   180.00   0.0  0
 919  CONST_06  C5    C6   C1   C2     0.00   0.0  0
 919  CONST_09  C5    C4   C3   C2     0.00   0.0  0
 919  CONST_10  N10   C4   C3   C2   180.00   0.0  0
 919  CONST_11  C6    C1   C2   C3     0.00   0.0  0
 919  CONST_12  N49   C1   C2   C3   180.00   0.0  0
 919  CONST_13  C6    C5   C4   C3     0.00   0.0  0
 919  CONST_14  C13   C5   C4   C3   180.00   0.0  0
 919  CONST_15  C9    N10  C4   C3   180.00   0.0  0
 919  CONST_16  C14   C13  C5   C4     0.00   0.0  0
 919  CONST_17  C14   C9   N10  C4     0.00   0.0  0
 919  CONST_18  C9    N10  C4   C5     0.00   0.0  0
 919  CONST_19  N49   C1   C6   C5   180.00   0.0  0
 919  CONST_20  C9    C14  C13  C5     0.00   0.0  0
 919  CONST_23  N10   C4   C5   C6   180.00   0.0  0
 919  CONST_24  C14   C13  C5   C6   180.00   0.0  0
 919  CONST_25  C13   C5   C4   N10    0.00   0.0  0
 919  CONST_26  C13   C14  C9   N10    0.00   0.0  0
 919  CONST_27  C25   C24  N23  C22    0.00   0.0  0
 919  CONST_28  C25   C26  C27  C22    0.00   0.0  0
 919  CONST_29  C26   C27  C22  N23    0.00   0.0  0
 919  CONST_30  C26   C25  C24  N23    0.00   0.0  0
 919  CONST_31  C27   C22  N23  C24    0.00   0.0  0
 919  CONST_32  C27   C26  C25  C24    0.00   0.0  0
 919  CONST_33  C37   C36  C35  C34    0.00   0.0  0
 919  CONST_34  C37   C38  C39  C34    0.00   0.0  0
 919  CONST_35  C38   C39  C34  C35    0.00   0.0  0
 919  CONST_36  C38   C37  C36  C35    0.00   0.0  0
 919  CONST_37  C39   C34  C35  C36    0.00   0.0  0
 919  CONST_38  C39   C38  C37  C36    0.00   0.0  0
 919  CONST_39  N49   C48  C47  C46    0.00   0.0  0
 919  CONST_40  C48   N49  N50  C46    0.00   0.0  0
 919  CONST_41  N49   N50  C46  C47    0.00   0.0  0
 919  CONST_42  N50   N49  C48  C47    0.00   0.0  0
 919  CONST_43  N50   C46  C47  C48    0.00   0.0  0
 919  CONST_44  N56   C48  N49  C1     0.00   0.0  0
 919  CONST_45  C70   C24  N23  C22  180.00   0.0  0
 919  CONST_46  O65   C26  C27  C22  180.00   0.0  0
 919  CONST_47  O65   C26  C25  C24  180.00   0.0  0
 919  CONST_48  C70   C24  C25  C26  180.00   0.0  0
 919  CONST_49  O65   C36  C35  C34  180.00   0.0  0
 919  CONST_50  F68   C38  C39  C34  180.00   0.0  0
 919  CONST_51  N60   C39  C34  C35  180.00   0.0  0
 919  CONST_52  F68   C38  C37  C36  180.00   0.0  0
 919  CONST_53  N60   C39  C38  C37  180.00   0.0  0
 919  CONST_54  O65   C36  C37  C38  180.00   0.0  0
 919  CONST_55  N56   C48  C47  C46  180.00   0.0  0
 919  CONST_56  C79   C46  C47  C48  180.00   0.0  0
 919  CONST_57  C79   C46  N50  N49  180.00   0.0  0
 919  CONST_58  N56   C48  N49  N50  180.00   0.0  0
 919  CONST_59  H3    C3   C2   C1   180.00   0.0  0
 919  CONST_60  H6    C6   C1   C2   180.00   0.0  0
 919  CONST_61  H2    C2   C3   C4   180.00   0.0  0
 919  CONST_62  H13   C13  C5   C4   180.00   0.0  0
 919  CONST_63  H9    C9   N10  C4   180.00   0.0  0
 919  CONST_64  H14   C14  C13  C5   180.00   0.0  0
 919  CONST_65  H27   C27  C22  N23  180.00   0.0  0
 919  CONST_66  H25   C25  C24  N23  180.00   0.0  0
 919  CONST_67  H22   C22  N23  C24  180.00   0.0  0
 919  CONST_68  H37   C37  C36  C35  180.00   0.0  0
 919  CONST_69  H34   C34  C35  C36  180.00   0.0  0
 919  CONST_70  H35   C35  C36  C37  180.00   0.0  0
 919  CONST_71  H47   C47  C48  N49  180.00   0.0  0
 919  CONST_78  C76   N74  C70  C24  180.00   0.0  0
 919  CONST_79  O63   C58  N60  C39    0.00   0.0  0
 919  CONST_80  O63   C58  N56  C48    0.00   0.0  0
 919  CONST_81  N56   C58  N60  C39  180.00   0.0  0
 919  CONST_82  N60   C58  N56  C48  180.00   0.0  0
 919  CONST_83  HN74  N74  C70  C24    0.00   0.0  0
 919  CONST_84  C76   N74  C70  O72    0.00   0.0  0
 919  Var_01    C35   C36  O65  C26  -82.06  30.0  2
 919  Var_02    O72   C70  C24  N23  179.84  30.0  2
 919  Var_03    C81   C79  C46  C47   64.23  30.0  2
 919  Var_04    H81   C81  C79  C46   61.91  30.0  3
 919  Var_05    H83   C83  C79  C46   60.03  30.0  3
 919  Var_06    H85   C85  C79  C46   60.38  30.0  3
 919  Var_07    H76   C76  N74  C70   62.12  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
 919  plan-1  C1    0.020
 919  plan-1  C46   0.020
 919  plan-1  C47   0.020
 919  plan-1  C48   0.020
 919  plan-1  N49   0.020
 919  plan-1  N50   0.020
 919  plan-1  C79   0.020
 919  plan-1  H47   0.020
 919  plan-1  N56   0.020
 919  plan-2  C22   0.020
 919  plan-2  N23   0.020
 919  plan-2  C24   0.020
 919  plan-2  C25   0.020
 919  plan-2  C26   0.020
 919  plan-2  C27   0.020
 919  plan-2  H22   0.020
 919  plan-2  H25   0.020
 919  plan-2  H27   0.020
 919  plan-2  O65   0.020
 919  plan-2  C70   0.020
 919  plan-3  C34   0.020
 919  plan-3  C35   0.020
 919  plan-3  C36   0.020
 919  plan-3  C37   0.020
 919  plan-3  C38   0.020
 919  plan-3  C39   0.020
 919  plan-3  N60   0.020
 919  plan-3  F68   0.020
 919  plan-3  H34   0.020
 919  plan-3  H35   0.020
 919  plan-3  H37   0.020
 919  plan-3  O65   0.020
 919  plan-4  C1    0.020
 919  plan-4  C2    0.020
 919  plan-4  C3    0.020
 919  plan-4  C4    0.020
 919  plan-4  C5    0.020
 919  plan-4  C6    0.020
 919  plan-4  C9    0.020
 919  plan-4  N10   0.020
 919  plan-4  C13   0.020
 919  plan-4  C14   0.020
 919  plan-4  N49   0.020
 919  plan-4  H2    0.020
 919  plan-4  H3    0.020
 919  plan-4  H6    0.020
 919  plan-4  H9    0.020
 919  plan-4  H13   0.020
 919  plan-4  H14   0.020
 919  plan-5  C39   0.020
 919  plan-5  C48   0.020
 919  plan-5  C58   0.020
 919  plan-5  N60   0.020
 919  plan-5  O63   0.020
 919  plan-5  HN56  0.020
 919  plan-5  HN60  0.020
 919  plan-5  N56   0.020
 919  plan-6  C24   0.020
 919  plan-6  O72   0.020
 919  plan-6  N74   0.020
 919  plan-6  C76   0.020
 919  plan-6  HN74  0.020
 919  plan-6  C70   0.020

