# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:36:27 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: [6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)C(=O)c2ccc(Nc3ncc(F)c(n3)c4ccc5nc(sc5c4)N(C)C)nc2
#
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
 YK2  YK2  "[6-[[4-[2-(dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-ethylpiperazin-1-yl)methanone"  ligand  63  36  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YK2
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
 YK2  C01  C  CR6   0  -0.172   -9.1179  -1.2496  61.7131
 YK2  C02  C  CR16  0  -0.157   -9.5898  -0.6003  60.5767
 YK2  C03  C  C     0   0.512   -8.9263  -2.7283  61.7145
 YK2  C04  C  CR16  0  -0.061   -8.9705  -0.4793  62.8591
 YK2  C05  C  CH3   0  -0.540  -10.2715  -0.1637  52.2993
 YK2  C06  C  CR16  0  -0.370   -9.8258   0.7581  60.5994
 YK2  C07  C  CR6   0   0.480   -9.6123   1.4429  61.8007
 YK2  C08  C  CH3   0  -0.520   -9.2145   1.7703  51.1093
 YK2  C09  C  CH3   0  -0.680   -3.4404  -3.9968  65.0115
 YK2  C10  C  CR6   0   0.606   -9.9340   3.8210  61.0886
 YK2  C11  C  CH2   0  -0.267   -4.8739  -4.5005  65.0001
 YK2  C12  C  CR6   0   0.127   -9.9074   4.6033  58.9367
 YK2  C13  C  CR6   0   0.033   -9.7628   4.2849  57.5082
 YK2  C14  C  CR6   0   0.395  -10.1213   5.8763  59.4506
 YK2  C15  C  CH2   0  -0.281   -6.8553  -4.8901  63.7151
 YK2  C16  C  CR16  0  -0.148  -10.2161   6.0367  60.8186
 YK2  C17  C  CR16  0  -0.312  -10.1477   3.0158  57.0703
 YK2  C18  C  CR56  0  -0.230   -9.9618   2.6840  55.7456
 YK2  C19  C  CR56  0   0.373   -9.3892   3.5741  54.8173
 YK2  C20  C  CR16  0  -0.297   -9.1956   5.1830  56.5901
 YK2  C21  C  CH2   0  -0.281   -5.8252  -2.7513  63.6295
 YK2  C22  C  CR16  0  -0.310   -9.0042   4.8378  55.2661
 YK2  C23  C  CH2   0  -0.308   -7.5758  -4.6319  62.4035
 YK2  C24  C  CR5   0   0.343   -9.6833   1.8763  53.4555
 YK2  C25  C  CH2   0  -0.314   -6.5257  -2.4623  62.3167
 YK2  F01  F  F     0  -0.295  -10.2616   6.9504  58.6637
 YK2  N01  N  NT    0  -0.459   -7.7711  -3.2047  62.2261
 YK2  N02  N  N     0  -0.446   -9.2169   0.8186  62.9082
 YK2  N03  N  NH1   0  -0.740   -9.8223   2.7931  61.9861
 YK2  N04  N  NT    0  -0.419   -5.5960  -4.1747  63.7818
 YK2  N05  N  N     0  -0.480   -9.8319   3.5836  59.7942
 YK2  N06  N  NT    0  -0.473   -9.6417   1.1389  52.3434
 YK2  N07  N  N     0  -0.434  -10.1161   5.0184  61.6502
 YK2  N08  N  N     0  -0.484   -9.2554   3.1024  53.5451
 YK2  O01  O  O     0  -0.477   -9.8196  -3.4521  61.2954
 YK2  S01  S  S2    0   0.180  -10.3424   1.1881  54.9442
 YK2  H1   H  HCR6  0   0.272   -9.7634  -1.1533  59.6622
 YK2  H2   H  HCR6  0   0.275   -8.6459  -0.9369  63.7888
 YK2  H3   H  HCH3  0   0.257   -9.9469  -0.7832  53.1372
 YK2  H4   H  HCH3  0   0.253  -11.3624  -0.0988  52.3115
 YK2  H5   H  HCH3  0   0.270   -9.9696  -0.6716  51.3878
 YK2  H6   H  HCR6  0   0.309  -10.1749   1.2690  59.7193
 YK2  H7   H  HCH3  0   0.255   -8.3239   2.3706  51.2789
 YK2  H8   H  HCH3  0   0.253   -8.9765   0.9965  50.3845
 YK2  H9   H  HCH3  0   0.243   -9.9915   2.4138  50.6904
 YK2  H10  H  HCH3  0   0.234   -2.9216  -4.3823  65.8893
 YK2  H11  H  HCH3  0   0.223   -2.9022  -4.3369  64.1261
 YK2  H12  H  HCH3  0   0.227   -3.3735  -2.9096  65.0519
 YK2  H14  H  HCH2  0   0.228   -4.8597  -5.5898  65.0876
 YK2  H15  H  HCH2  0   0.190   -5.4045  -4.1276  65.8926
 YK2  H18  H  HCH2  0   0.197   -7.5267  -4.6198  64.5489
 YK2  H19  H  HCH2  0   0.244   -6.6608  -5.9620  63.7961
 YK2  H20  H  HCR6  0   0.298  -10.3817   7.0217  61.2431
 YK2  H22  H  HCR6  0   0.285  -10.5891   2.3104  57.7605
 YK2  H23  H  HCR6  0   0.259   -8.8596   6.1571  56.9138
 YK2  H24  H  HCH2  0   0.199   -6.4239  -2.3416  64.4625
 YK2  H25  H  HCH2  0   0.248   -4.8737  -2.2179  63.6223
 YK2  H26  H  HCR6  0   0.261   -8.5484   5.5373  54.5779
 YK2  H27  H  HCH2  0   0.264   -8.5376  -5.1386  62.4104
 YK2  H28  H  HCH2  0   0.237   -6.9903  -5.0332  61.5688
 YK2  H29  H  HCH2  0   0.248   -5.8758  -2.7641  61.4873
 YK2  H30  H  HCH2  0   0.273   -6.6987  -1.3949  62.2150
 YK2  H31  H  HNH1  0   0.407   -9.7725   3.0883  62.9510

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
 YK2  C08  N06  single    1.451  0.020  1.451
 YK2  N06  C05  single    1.448  0.020  1.448
 YK2  N06  C24  single    1.335  0.020  1.335
 YK2  N08  C24  aromatic  1.302  0.020  1.302
 YK2  N08  C19  aromatic  1.363  0.020  1.363
 YK2  C24  S01  aromatic  1.768  0.020  1.768
 YK2  C19  C22  aromatic  1.395  0.020  1.395
 YK2  C19  C18  aromatic  1.408  0.020  1.408
 YK2  C22  C20  aromatic  1.382  0.020  1.382
 YK2  S01  C18  aromatic  1.739  0.020  1.739
 YK2  C18  C17  aromatic  1.378  0.020  1.378
 YK2  C20  C13  aromatic  1.404  0.020  1.404
 YK2  C17  C13  aromatic  1.397  0.020  1.397
 YK2  C13  C12  single    1.471  0.020  1.471
 YK2  F01  C14  single    1.339  0.020  1.339
 YK2  C12  C14  aromatic  1.389  0.020  1.389
 YK2  C12  N05  aromatic  1.334  0.020  1.334
 YK2  C14  C16  aromatic  1.381  0.020  1.381
 YK2  N05  C10  aromatic  1.320  0.020  1.320
 YK2  C16  N07  aromatic  1.319  0.020  1.319
 YK2  C06  C02  aromatic  1.379  0.020  1.379
 YK2  C06  C07  aromatic  1.399  0.020  1.399
 YK2  C10  N07  aromatic  1.335  0.020  1.335
 YK2  C10  N03  single    1.369  0.020  1.369
 YK2  C02  C01  aromatic  1.391  0.020  1.391
 YK2  C07  N03  single    1.379  0.020  1.379
 YK2  C07  N02  aromatic  1.331  0.020  1.331
 YK2  O01  C03  double    1.224  0.020  1.224
 YK2  C01  C03  single    1.491  0.020  1.491
 YK2  C01  C04  aromatic  1.389  0.020  1.389
 YK2  C03  N01  single    1.350  0.020  1.350
 YK2  C09  C11  single    1.519  0.020  1.519
 YK2  N01  C23  single    1.451  0.020  1.451
 YK2  N01  C25  single    1.453  0.020  1.453
 YK2  C23  C15  single    1.519  0.020  1.519
 YK2  N04  C15  single    1.450  0.020  1.450
 YK2  N04  C11  single    1.453  0.020  1.453
 YK2  N04  C21  single    1.450  0.020  1.450
 YK2  C25  C21  single    1.516  0.020  1.516
 YK2  N02  C04  aromatic  1.322  0.020  1.322
 YK2  C02  H1   single    0.930  0.020  1.080
 YK2  C04  H2   single    0.930  0.020  1.080
 YK2  C05  H3   single    0.970  0.020  1.090
 YK2  C05  H4   single    0.970  0.020  1.090
 YK2  C05  H5   single    0.970  0.020  1.090
 YK2  C06  H6   single    0.930  0.020  1.080
 YK2  C08  H7   single    0.970  0.020  1.090
 YK2  C08  H8   single    0.970  0.020  1.090
 YK2  C08  H9   single    0.970  0.020  1.090
 YK2  C09  H10  single    0.970  0.020  1.090
 YK2  C09  H11  single    0.970  0.020  1.090
 YK2  C09  H12  single    0.970  0.020  1.090
 YK2  C11  H14  single    0.970  0.020  1.090
 YK2  C11  H15  single    0.970  0.020  1.090
 YK2  C15  H18  single    0.970  0.020  1.090
 YK2  C15  H19  single    0.970  0.020  1.090
 YK2  C16  H20  single    0.930  0.020  1.080
 YK2  C17  H22  single    0.930  0.020  1.080
 YK2  C20  H23  single    0.930  0.020  1.080
 YK2  C21  H24  single    0.970  0.020  1.090
 YK2  C21  H25  single    0.970  0.020  1.090
 YK2  C22  H26  single    0.930  0.020  1.080
 YK2  C23  H27  single    0.970  0.020  1.090
 YK2  C23  H28  single    0.970  0.020  1.090
 YK2  C25  H29  single    0.970  0.020  1.090
 YK2  C25  H30  single    0.970  0.020  1.090
 YK2  N03  H31  single    0.860  0.020  1.020

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
 YK2  C04  C01  C03  122.39  3.000
 YK2  C04  C01  C02  116.82  3.000
 YK2  C03  C01  C02  120.48  3.000
 YK2  H1   C02  C06  119.31  3.000
 YK2  H1   C02  C01  120.39  3.000
 YK2  C06  C02  C01  120.29  3.000
 YK2  O01  C03  N01  123.07  3.000
 YK2  N01  C03  C01  117.40  3.000
 YK2  O01  C03  C01  119.50  3.000
 YK2  H2   C04  N02  115.96  3.000
 YK2  H2   C04  C01  120.30  3.000
 YK2  N02  C04  C01  123.74  3.000
 YK2  H5   C05  H4   108.33  3.000
 YK2  H5   C05  H3   107.23  3.000
 YK2  H4   C05  H3   108.77  3.000
 YK2  H5   C05  N06  108.99  3.000
 YK2  H4   C05  N06  112.37  3.000
 YK2  H3   C05  N06  110.98  3.000
 YK2  H6   C06  C07  121.30  3.000
 YK2  H6   C06  C02  120.65  3.000
 YK2  C07  C06  C02  118.05  3.000
 YK2  N03  C07  N02  113.11  3.000
 YK2  N02  C07  C06  122.00  3.000
 YK2  N03  C07  C06  124.85  3.000
 YK2  H9   C08  H8   108.63  3.000
 YK2  H9   C08  H7   108.49  3.000
 YK2  H8   C08  H7   108.53  3.000
 YK2  H9   C08  N06  111.91  3.000
 YK2  H8   C08  N06  108.79  3.000
 YK2  H7   C08  N06  110.41  3.000
 YK2  H12  C09  H11  108.11  3.000
 YK2  H12  C09  H10  107.08  3.000
 YK2  H11  C09  H10  107.98  3.000
 YK2  H12  C09  C11  112.88  3.000
 YK2  H11  C09  C11  110.86  3.000
 YK2  H10  C09  C11  109.74  3.000
 YK2  N07  C10  N05  125.76  3.000
 YK2  N07  C10  N03  114.12  3.000
 YK2  N05  C10  N03  120.10  3.000
 YK2  H15  C11  H14  106.17  3.000
 YK2  H15  C11  N04  111.31  3.000
 YK2  H14  C11  N04  107.28  3.000
 YK2  H15  C11  C09  109.61  3.000
 YK2  H14  C11  C09  108.52  3.000
 YK2  N04  C11  C09  113.62  3.000
 YK2  N05  C12  C14  118.11  3.000
 YK2  N05  C12  C13  116.95  3.000
 YK2  C14  C12  C13  124.94  3.000
 YK2  C20  C13  C17  119.19  3.000
 YK2  C17  C13  C12  118.31  3.000
 YK2  C20  C13  C12  122.43  3.000
 YK2  F01  C14  C16  118.82  3.000
 YK2  C16  C14  C12  118.91  3.000
 YK2  F01  C14  C12  122.26  3.000
 YK2  H19  C15  H18  107.01  3.000
 YK2  H19  C15  N04  109.04  3.000
 YK2  H18  C15  N04  111.87  3.000
 YK2  H19  C15  C23  108.38  3.000
 YK2  H18  C15  C23  108.79  3.000
 YK2  N04  C15  C23  111.59  3.000
 YK2  H20  C16  N07  117.76  3.000
 YK2  H20  C16  C14  120.23  3.000
 YK2  N07  C16  C14  122.01  3.000
 YK2  H22  C17  C18  120.78  3.000
 YK2  H22  C17  C13  120.35  3.000
 YK2  C18  C17  C13  118.87  3.000
 YK2  S01  C18  C19  109.21  3.000
 YK2  S01  C18  C17  128.35  3.000
 YK2  C19  C18  C17  122.44  3.000
 YK2  N08  C19  C22  125.90  3.000
 YK2  C22  C19  C18  118.22  3.000
 YK2  N08  C19  C18  115.88  3.000
 YK2  H23  C20  C22  118.00  3.000
 YK2  H23  C20  C13  120.44  3.000
 YK2  C22  C20  C13  121.52  3.000
 YK2  H25  C21  H24  107.24  3.000
 YK2  H25  C21  N04  110.05  3.000
 YK2  H24  C21  N04  111.75  3.000
 YK2  H25  C21  C25  107.71  3.000
 YK2  H24  C21  C25  109.38  3.000
 YK2  N04  C21  C25  110.56  3.000
 YK2  H26  C22  C20  120.43  3.000
 YK2  H26  C22  C19  119.81  3.000
 YK2  C20  C22  C19  119.76  3.000
 YK2  H28  C23  H27  107.87  3.000
 YK2  H28  C23  N01  109.82  3.000
 YK2  H27  C23  N01  109.88  3.000
 YK2  H28  C23  C15  110.01  3.000
 YK2  H27  C23  C15  109.57  3.000
 YK2  N01  C23  C15  109.67  3.000
 YK2  S01  C24  N08  115.55  3.000
 YK2  S01  C24  N06  119.88  3.000
 YK2  N08  C24  N06  124.56  3.000
 YK2  H30  C25  H29  107.11  3.000
 YK2  H30  C25  N01  111.09  3.000
 YK2  H29  C25  N01  108.69  3.000
 YK2  H30  C25  C21  110.01  3.000
 YK2  H29  C25  C21  109.20  3.000
 YK2  N01  C25  C21  110.66  3.000
 YK2  C25  N01  C23  112.30  3.000
 YK2  C25  N01  C03  125.22  3.000
 YK2  C23  N01  C03  120.56  3.000
 YK2  C07  N02  C04  119.00  3.000
 YK2  H31  N03  C10  114.25  3.000
 YK2  H31  N03  C07  114.02  3.000
 YK2  C10  N03  C07  131.25  3.000
 YK2  C21  N04  C15  110.02  3.000
 YK2  C21  N04  C11  112.76  3.000
 YK2  C15  N04  C11  111.07  3.000
 YK2  C12  N05  C10  119.23  3.000
 YK2  C24  N06  C08  118.52  3.000
 YK2  C24  N06  C05  120.59  3.000
 YK2  C08  N06  C05  119.59  3.000
 YK2  C16  N07  C10  115.95  3.000
 YK2  C24  N08  C19  110.96  3.000
 YK2  C24  S01  C18   88.37  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
 YK2  CONST_01  C07  C06  C02  C01     0.00   0.0  0
 YK2  CONST_02  C07  N02  C04  C01     0.00   0.0  0
 YK2  CONST_03  N02  C07  C06  C02     0.00   0.0  0
 YK2  CONST_04  N02  C04  C01  C02     0.00   0.0  0
 YK2  CONST_05  C06  C02  C01  C04     0.00   0.0  0
 YK2  CONST_06  C06  C07  N02  C04     0.00   0.0  0
 YK2  CONST_07  C13  C12  N05  C10   180.00   0.0  0
 YK2  CONST_08  C14  C12  N05  C10     0.00   0.0  0
 YK2  CONST_09  C14  C16  N07  C10     0.00   0.0  0
 YK2  CONST_10  C22  C20  C13  C12   180.00   0.0  0
 YK2  CONST_11  C18  C17  C13  C12   180.00   0.0  0
 YK2  CONST_12  N07  C16  C14  C12     0.00   0.0  0
 YK2  CONST_13  N07  C10  N05  C12     0.00   0.0  0
 YK2  CONST_14  C19  C22  C20  C13     0.00   0.0  0
 YK2  CONST_15  C19  C18  C17  C13     0.00   0.0  0
 YK2  CONST_16  S01  C18  C17  C13   180.00   0.0  0
 YK2  CONST_17  C16  C14  C12  C13   180.00   0.0  0
 YK2  CONST_20  N05  C12  C14  C16     0.00   0.0  0
 YK2  CONST_21  N05  C10  N07  C16     0.00   0.0  0
 YK2  CONST_22  N08  C19  C18  C17   180.00   0.0  0
 YK2  CONST_23  C22  C19  C18  C17     0.00   0.0  0
 YK2  CONST_24  C24  S01  C18  C17   180.00   0.0  0
 YK2  CONST_25  C22  C20  C13  C17     0.00   0.0  0
 YK2  CONST_27  C24  N08  C19  C18     0.00   0.0  0
 YK2  CONST_28  C20  C22  C19  C18     0.00   0.0  0
 YK2  CONST_29  N08  C24  S01  C18     0.00   0.0  0
 YK2  CONST_30  C20  C13  C17  C18     0.00   0.0  0
 YK2  CONST_31  S01  C24  N08  C19     0.00   0.0  0
 YK2  CONST_32  C24  S01  C18  C19     0.00   0.0  0
 YK2  CONST_33  N08  C19  C22  C20   180.00   0.0  0
 YK2  CONST_35  C24  N08  C19  C22   180.00   0.0  0
 YK2  CONST_36  S01  C18  C19  C22   180.00   0.0  0
 YK2  CONST_37  S01  C18  C19  N08     0.00   0.0  0
 YK2  CONST_38  N03  C07  C06  C02   180.00   0.0  0
 YK2  CONST_39  C06  C02  C01  C03   180.00   0.0  0
 YK2  CONST_40  N02  C04  C01  C03   180.00   0.0  0
 YK2  CONST_41  N03  C07  N02  C04   180.00   0.0  0
 YK2  CONST_42  N03  C10  N05  C12   180.00   0.0  0
 YK2  CONST_43  F01  C14  C12  C13     0.00   0.0  0
 YK2  CONST_44  N03  C10  N07  C16   180.00   0.0  0
 YK2  CONST_45  N06  C24  S01  C18   180.00   0.0  0
 YK2  CONST_46  N06  C24  N08  C19   180.00   0.0  0
 YK2  CONST_47  N05  C12  C14  F01   180.00   0.0  0
 YK2  CONST_48  N07  C16  C14  F01   180.00   0.0  0
 YK2  CONST_49  C23  N01  C03  C01   180.00   0.0  0
 YK2  CONST_51  H6   C06  C02  C01   180.00   0.0  0
 YK2  CONST_52  H2   C04  C01  C02   180.00   0.0  0
 YK2  CONST_53  H1   C02  C01  C04   180.00   0.0  0
 YK2  CONST_54  H1   C02  C06  C07   180.00   0.0  0
 YK2  CONST_55  H2   C04  N02  C07   180.00   0.0  0
 YK2  CONST_56  H20  C16  N07  C10   180.00   0.0  0
 YK2  CONST_57  H23  C20  C13  C12     0.00   0.0  0
 YK2  CONST_58  H22  C17  C13  C12     0.00   0.0  0
 YK2  CONST_59  H20  C16  C14  C12   180.00   0.0  0
 YK2  CONST_60  H26  C22  C20  C13   180.00   0.0  0
 YK2  CONST_61  H23  C20  C13  C17   180.00   0.0  0
 YK2  CONST_62  H26  C22  C19  C18   180.00   0.0  0
 YK2  CONST_63  H23  C20  C22  C19   180.00   0.0  0
 YK2  CONST_64  H22  C17  C18  C19   180.00   0.0  0
 YK2  CONST_65  H22  C17  C13  C20   180.00   0.0  0
 YK2  CONST_66  H6   C06  C07  N02   180.00   0.0  0
 YK2  CONST_67  H26  C22  C19  N08     0.00   0.0  0
 YK2  CONST_68  H22  C17  C18  S01     0.00   0.0  0
 YK2  CONST_69  O01  C03  N01  C23     0.00   0.0  0
 YK2  CONST_71  N08  C24  N06  C05   180.00   0.0  0
 YK2  CONST_72  S01  C24  N06  C05     0.00   0.0  0
 YK2  CONST_73  N08  C24  N06  C08     0.00   0.0  0
 YK2  CONST_74  S01  C24  N06  C08   180.00   0.0  0
 YK2  Var_01    C25  N01  C23  C15    54.86  30.0  1
 YK2  Var_02    C25  C21  N04  C15   -57.90  30.0  1
 YK2  Var_03    C23  C15  N04  C21    58.33  30.0  1
 YK2  Var_04    C23  N01  C25  C21   -55.58  30.0  1
 YK2  Var_05    N04  C15  C23  N01   -56.24  30.0  1
 YK2  Var_06    N04  C21  C25  N01    56.50  30.0  1
 YK2  Var_07    N01  C03  C01  C02   133.94  30.0  2
 YK2  Var_08    C15  C23  N01  C03  -140.10  30.0  1
 YK2  Var_09    C21  C25  N01  C03   140.21  30.0  1
 YK2  Var_10    N01  C03  C01  C04   -52.70  30.0  2
 YK2  Var_11    C10  N03  C07  C06   -18.64  30.0  2
 YK2  Var_12    N05  C10  N03  C07    -0.32  30.0  2
 YK2  Var_13    N07  C10  N03  C07  -178.95  30.0  2
 YK2  Var_14    N02  C07  N03  C10   163.42  30.0  2
 YK2  Var_15    C23  C15  N04  C11  -176.11  30.0  1
 YK2  Var_16    C25  C21  N04  C11   177.50  30.0  1
 YK2  Var_17    H24  C21  N04  C15    64.19  30.0  1
 YK2  Var_18    H25  C21  N04  C15  -176.77  30.0  1
 YK2  Var_19    H18  C15  N04  C21   -63.82  30.0  1
 YK2  Var_20    H19  C15  N04  C21   178.02  30.0  1
 YK2  Var_21    H29  C25  N01  C23    64.32  30.0  1
 YK2  Var_22    H30  C25  N01  C23  -178.08  30.0  1
 YK2  Var_23    H27  C23  N01  C25   175.36  30.0  1
 YK2  Var_24    H28  C23  N01  C25   -66.14  30.0  1
 YK2  Var_25    H18  C15  C23  N01    67.67  30.0  1
 YK2  Var_26    H19  C15  C23  N01  -176.32  30.0  1
 YK2  Var_27    H24  C21  C25  N01   -66.98  30.0  1
 YK2  Var_28    H25  C21  C25  N01   176.78  30.0  1
 YK2  Var_29    H27  C23  C15  N04  -176.93  30.0  1
 YK2  Var_30    H28  C23  C15  N04    64.64  30.0  1
 YK2  Var_31    H29  C25  C21  N04   -63.09  30.0  1
 YK2  Var_32    H30  C25  C21  N04   179.63  30.0  1
 YK2  Var_33    O01  C03  C01  C02   -48.08  30.0  2
 YK2  Var_34    O01  C03  C01  C04   125.28  30.0  2
 YK2  Var_35    C15  N04  C11  C09   169.02  30.0  2
 YK2  Var_36    C21  N04  C11  C09   -66.97  30.0  2
 YK2  Var_37    H27  C23  N01  C03   -19.60  30.0  1
 YK2  Var_38    H28  C23  N01  C03    98.91  30.0  1
 YK2  Var_39    H29  C25  N01  C03   -99.89  30.0  1
 YK2  Var_40    H30  C25  N01  C03    17.71  30.0  1
 YK2  Var_41    H31  N03  C07  C06   169.90  30.0  2
 YK2  Var_42    H18  C15  N04  C11    61.74  30.0  1
 YK2  Var_43    H19  C15  N04  C11   -56.42  30.0  1
 YK2  Var_44    H24  C21  N04  C11   -60.40  30.0  1
 YK2  Var_45    H25  C21  N04  C11    58.63  30.0  1
 YK2  Var_46    H14  C11  N04  C15    49.08  30.0  3
 YK2  Var_47    H15  C11  N04  C15   -66.66  30.0  3
 YK2  Var_48    H14  C11  N04  C21   173.09  30.0  3
 YK2  Var_49    H15  C11  N04  C21    57.35  30.0  3
 YK2  Var_50    H31  N03  C07  N02    -8.04  30.0  2
 YK2  Var_51    H31  N03  C10  N05   171.12  30.0  2
 YK2  Var_52    H31  N03  C10  N07    -7.51  30.0  2
 YK2  Var_53    H7   C08  N06  C24    45.62  30.0  3
 YK2  Var_54    H8   C08  N06  C24   164.62  30.0  3
 YK2  Var_55    H9   C08  N06  C24   -75.34  30.0  3
 YK2  Var_56    H3   C05  N06  C24   -51.63  30.0  3
 YK2  Var_57    H4   C05  N06  C24    70.42  30.0  3
 YK2  Var_58    H5   C05  N06  C24  -169.50  30.0  3
 YK2  Var_59    H10  C09  C11  N04  -172.77  30.0  3
 YK2  Var_60    H11  C09  C11  N04   -53.59  30.0  3
 YK2  Var_61    H12  C09  C11  N04    67.87  30.0  3
 YK2  Var_62    H7   C08  N06  C05  -147.28  30.0  3
 YK2  Var_63    H8   C08  N06  C05   -28.29  30.0  3
 YK2  Var_64    H9   C08  N06  C05    91.75  30.0  3
 YK2  Var_65    H3   C05  N06  C08   141.55  30.0  3
 YK2  Var_66    H4   C05  N06  C08   -96.41  30.0  3
 YK2  Var_67    H5   C05  N06  C08    23.68  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
 YK2  plan-1  C01  0.020
 YK2  plan-1  C02  0.020
 YK2  plan-1  C03  0.020
 YK2  plan-1  C04  0.020
 YK2  plan-1  C06  0.020
 YK2  plan-1  C07  0.020
 YK2  plan-1  N02  0.020
 YK2  plan-1  N03  0.020
 YK2  plan-1  H1   0.020
 YK2  plan-1  H2   0.020
 YK2  plan-1  H6   0.020
 YK2  plan-2  C10  0.020
 YK2  plan-2  C12  0.020
 YK2  plan-2  C13  0.020
 YK2  plan-2  C14  0.020
 YK2  plan-2  C16  0.020
 YK2  plan-2  F01  0.020
 YK2  plan-2  N03  0.020
 YK2  plan-2  N05  0.020
 YK2  plan-2  N07  0.020
 YK2  plan-2  H20  0.020
 YK2  plan-3  C12  0.020
 YK2  plan-3  C13  0.020
 YK2  plan-3  C17  0.020
 YK2  plan-3  C18  0.020
 YK2  plan-3  C19  0.020
 YK2  plan-3  C20  0.020
 YK2  plan-3  C22  0.020
 YK2  plan-3  C24  0.020
 YK2  plan-3  N06  0.020
 YK2  plan-3  N08  0.020
 YK2  plan-3  S01  0.020
 YK2  plan-3  H22  0.020
 YK2  plan-3  H23  0.020
 YK2  plan-3  H26  0.020
 YK2  plan-4  C05  0.020
 YK2  plan-4  C08  0.020
 YK2  plan-4  C24  0.020
 YK2  plan-4  N06  0.020
 YK2  plan-5  C01  0.020
 YK2  plan-5  C03  0.020
 YK2  plan-5  C23  0.020
 YK2  plan-5  C25  0.020
 YK2  plan-5  N01  0.020
 YK2  plan-5  O01  0.020

