# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 08:02:31 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4cscc4)c3F
#
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
 5YU  5YU  "N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide"  ligand  52  32  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5YU
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
 5YU  C1   C  CH3   0  -0.666  -19.8412  -11.4725  -26.5063
 5YU  C2   C  CT    0  -0.187  -19.4856  -10.4914  -25.3899
 5YU  C3   C  CH3   0  -0.625  -19.3530   -9.0780  -25.9727
 5YU  C4   C  CH3   0  -0.628  -20.5861  -10.5105  -24.3253
 5YU  C5   C  CR5   0   0.116  -18.1723  -10.8518  -24.7426
 5YU  C6   C  CR5   0   0.370  -16.5227  -10.7965  -23.2801
 5YU  C7   C  CR5   0  -0.362  -15.9724  -11.7039  -24.1466
 5YU  C8   C  CR6   0   0.336  -14.6928  -12.4040  -24.1678
 5YU  C9   C  CR16  0  -0.404  -13.6273  -12.1107  -23.3217
 5YU  C10  C  CR16  0  -0.018  -12.4807  -12.8642  -23.5125
 5YU  C11  C  CR6   0   0.552  -13.4447  -14.0156  -25.1933
 5YU  C12  C  CR6   0  -0.254  -15.9301  -10.3452  -22.0066
 5YU  N3   N  NH2   0  -0.823  -13.3681  -14.9899  -26.1175
 5YU  O1   O  OS    0  -0.632  -12.1484   -7.7774  -19.5307
 5YU  O2   O  OS    0  -0.640  -12.5278   -5.6169  -20.7687
 5YU  C13  C  CR16  0  -0.245  -15.8545  -11.1882  -20.9016
 5YU  C20  C  CR15  0  -0.451  -11.5014   -9.0144  -22.1337
 5YU  C21  C  CR6   0   0.567  -15.4313   -9.0612  -21.8798
 5YU  N1   N  N     0  -0.387  -17.7483  -10.3237  -23.6339
 5YU  N2   N  N     0  -0.451  -12.3656  -13.8110  -24.4260
 5YU  C14  C  CR16  0  -0.258  -15.2986  -10.7433  -19.7125
 5YU  C15  C  CR16  0  -0.262  -14.8139   -9.4485  -19.6078
 5YU  C16  C  CR6   0   0.112  -14.8683   -8.5901  -20.6994
 5YU  C17  C  CR5   0  -0.133  -12.1538   -7.8171  -22.1237
 5YU  C18  C  CR15  0  -0.155  -12.3487   -7.2562  -23.4164
 5YU  C19  C  CR15  0  -0.454  -11.8253   -8.0541  -24.3825
 5YU  F1   F  F     0  -0.288  -15.4855   -8.2405  -22.9335
 5YU  N4   N  N     0  -0.506  -14.5954  -13.3478  -25.1002
 5YU  N5   N  NC1   0  -0.799  -14.3651   -7.2739  -20.6147
 5YU  S1   S  S2    0   0.281  -17.0776  -11.9832  -25.4392
 5YU  S2   S  S     0   1.360  -12.7117   -7.0499  -20.6504
 5YU  S3   S  S2    0   0.277  -11.1054   -9.4653  -23.7264
 5YU  H1   H  HCH3  0   0.241  -19.9450  -12.4927  -26.1322
 5YU  H2   H  HCH3  0   0.251  -20.7949  -11.1866  -26.9509
 5YU  H3   H  HCH3  0   0.237  -19.1006  -11.4729  -27.3091
 5YU  H4   H  HCH3  0   0.236  -19.1208   -8.3505  -25.1948
 5YU  H5   H  HCH3  0   0.234  -18.5685   -9.0309  -26.7298
 5YU  H6   H  HCH3  0   0.237  -20.2925   -8.7829  -26.4434
 5YU  H7   H  HCH3  0   0.236  -20.3770   -9.8037  -23.5236
 5YU  H8   H  HCH3  0   0.235  -21.5398  -10.2371  -24.7792
 5YU  H9   H  HCH3  0   0.233  -20.6944  -11.5030  -23.8860
 5YU  H10  H  HCR6  0   0.271  -13.6598  -11.3376  -22.5728
 5YU  H11  H  HCR6  0   0.271  -11.6093  -12.6845  -22.8915
 5YU  H12  H  HNH2  0   0.396  -14.0846  -15.0598  -26.8190
 5YU  H13  H  HNH2  0   0.397  -12.4707  -15.3891  -26.3311
 5YU  H14  H  HCR6  0   0.275  -16.2383  -12.1969  -20.9826
 5YU  H16  H  HCR6  0   0.271  -15.2545  -11.4033  -18.8573
 5YU  H17  H  HCR6  0   0.283  -14.4013   -9.0915  -18.6747
 5YU  H18  H  HCR5  0   0.292  -12.8423   -6.3155  -23.6120
 5YU  H19  H  HCR5  0   0.311  -11.8190   -7.8829  -25.4478
 5YU  H20  H  HNC1  0   0.425  -14.8451   -6.5807  -21.1807
 5YU  H15  H  HCR5  0   0.325  -11.2348   -9.6401  -21.2957

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
 5YU  C1   C2   single    1.528  0.020  1.528
 5YU  N3   C11  single    1.345  0.020  1.345
 5YU  C3   C2   single    1.535  0.020  1.535
 5YU  S1   C5   aromatic  1.721  0.020  1.721
 5YU  S1   C7   aromatic  1.723  0.020  1.723
 5YU  C2   C5   single    1.508  0.020  1.508
 5YU  C2   C4   single    1.531  0.020  1.531
 5YU  C11  N4   aromatic  1.334  0.020  1.334
 5YU  C11  N2   aromatic  1.340  0.020  1.340
 5YU  N4   C8   aromatic  1.330  0.020  1.330
 5YU  N2   C10  aromatic  1.321  0.020  1.321
 5YU  C5   N1   aromatic  1.299  0.020  1.299
 5YU  C8   C7   single    1.459  0.020  1.459
 5YU  C8   C9   aromatic  1.392  0.020  1.392
 5YU  C7   C6   aromatic  1.370  0.020  1.370
 5YU  C10  C9   aromatic  1.385  0.020  1.385
 5YU  N1   C6   aromatic  1.360  0.020  1.360
 5YU  C19  C18  aromatic  1.358  0.020  1.358
 5YU  C19  S3   aromatic  1.715  0.020  1.715
 5YU  C6   C12  single    1.475  0.020  1.475
 5YU  F1   C21  single    1.337  0.020  1.337
 5YU  C18  C17  aromatic  1.423  0.020  1.423
 5YU  S3   C20  aromatic  1.702  0.020  1.702
 5YU  C12  C21  aromatic  1.383  0.020  1.383
 5YU  C12  C13  aromatic  1.392  0.020  1.392
 5YU  C21  C16  aromatic  1.390  0.020  1.390
 5YU  C17  C20  aromatic  1.364  0.020  1.364
 5YU  C17  S2   single    1.752  0.020  1.752
 5YU  C13  C14  aromatic  1.386  0.020  1.386
 5YU  C16  N5   single    1.412  0.020  1.412
 5YU  C16  C15  aromatic  1.390  0.020  1.390
 5YU  N5   S2   single    1.669  0.020  1.669
 5YU  O2   S2   double    1.450  0.020  1.450
 5YU  S2   O1   double    1.449  0.020  1.449
 5YU  C14  C15  aromatic  1.387  0.020  1.387
 5YU  C1   H1   single    0.970  0.020  1.090
 5YU  C1   H2   single    0.970  0.020  1.090
 5YU  C1   H3   single    0.970  0.020  1.090
 5YU  C3   H4   single    0.970  0.020  1.090
 5YU  C3   H5   single    0.970  0.020  1.090
 5YU  C3   H6   single    0.970  0.020  1.090
 5YU  C4   H7   single    0.970  0.020  1.090
 5YU  C4   H8   single    0.970  0.020  1.090
 5YU  C4   H9   single    0.970  0.020  1.090
 5YU  C9   H10  single    0.930  0.020  1.080
 5YU  C10  H11  single    0.930  0.020  1.080
 5YU  N3   H12  single    0.890  0.020  1.040
 5YU  N3   H13  single    0.890  0.020  1.040
 5YU  C13  H14  single    0.930  0.020  1.080
 5YU  C20  H15  single    0.930  0.020  1.080
 5YU  C14  H16  single    0.930  0.020  1.080
 5YU  C15  H17  single    0.930  0.020  1.080
 5YU  C18  H18  single    0.930  0.020  1.080
 5YU  C19  H19  single    0.930  0.020  1.080
 5YU  N5   H20  single    0.890  0.020  1.040

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
 5YU  H3   C1   H2   107.07  3.000
 5YU  H3   C1   H1   108.42  3.000
 5YU  H2   C1   H1   107.55  3.000
 5YU  H3   C1   C2   112.30  3.000
 5YU  H2   C1   C2   109.46  3.000
 5YU  H1   C1   C2   111.83  3.000
 5YU  C5   C2   C4   108.94  3.000
 5YU  C4   C2   C3   109.73  3.000
 5YU  C5   C2   C3   107.93  3.000
 5YU  C4   C2   C1   109.43  3.000
 5YU  C5   C2   C1   111.27  3.000
 5YU  C3   C2   C1   109.51  3.000
 5YU  H6   C3   H5   107.94  3.000
 5YU  H6   C3   H4   108.10  3.000
 5YU  H5   C3   H4   108.25  3.000
 5YU  H6   C3   C2   109.78  3.000
 5YU  H5   C3   C2   111.43  3.000
 5YU  H4   C3   C2   111.23  3.000
 5YU  H9   C4   H8   107.98  3.000
 5YU  H9   C4   H7   108.25  3.000
 5YU  H8   C4   H7   108.15  3.000
 5YU  H9   C4   C2   111.27  3.000
 5YU  H8   C4   C2   109.62  3.000
 5YU  H7   C4   C2   111.45  3.000
 5YU  S1   C5   N1   113.88  3.000
 5YU  N1   C5   C2   123.60  3.000
 5YU  S1   C5   C2   122.50  3.000
 5YU  N1   C6   C12  118.69  3.000
 5YU  C12  C6   C7   125.95  3.000
 5YU  N1   C6   C7   115.31  3.000
 5YU  S1   C7   C8   118.29  3.000
 5YU  C8   C7   C6   132.80  3.000
 5YU  S1   C7   C6   108.91  3.000
 5YU  N4   C8   C9   121.30  3.000
 5YU  C9   C8   C7   124.16  3.000
 5YU  N4   C8   C7   114.51  3.000
 5YU  H10  C9   C10  120.75  3.000
 5YU  H10  C9   C8   123.43  3.000
 5YU  C10  C9   C8   115.80  3.000
 5YU  H11  C10  N2   116.40  3.000
 5YU  H11  C10  C9   119.72  3.000
 5YU  N2   C10  C9   123.88  3.000
 5YU  N4   C11  N2   125.34  3.000
 5YU  N2   C11  N3   117.27  3.000
 5YU  N4   C11  N3   117.38  3.000
 5YU  C21  C12  C13  118.02  3.000
 5YU  C13  C12  C6   121.46  3.000
 5YU  C21  C12  C6   120.52  3.000
 5YU  H13  N3   H12  117.42  3.000
 5YU  H13  N3   C11  118.99  3.000
 5YU  H12  N3   C11  119.29  3.000
 5YU  H14  C13  C14  120.38  3.000
 5YU  H14  C13  C12  119.06  3.000
 5YU  C14  C13  C12  120.56  3.000
 5YU  H15  C20  S3   121.03  3.000
 5YU  H15  C20  C17  128.43  3.000
 5YU  S3   C20  C17  110.54  3.000
 5YU  F1   C21  C16  118.54  3.000
 5YU  C16  C21  C12  122.58  3.000
 5YU  F1   C21  C12  118.88  3.000
 5YU  C6   N1   C5   112.01  3.000
 5YU  C11  N2   C10  115.81  3.000
 5YU  H16  C14  C15  119.74  3.000
 5YU  H16  C14  C13  119.93  3.000
 5YU  C15  C14  C13  120.32  3.000
 5YU  H17  C15  C16  119.27  3.000
 5YU  H17  C15  C14  120.47  3.000
 5YU  C16  C15  C14  120.25  3.000
 5YU  N5   C16  C15  120.99  3.000
 5YU  C15  C16  C21  118.26  3.000
 5YU  N5   C16  C21  120.75  3.000
 5YU  S2   C17  C18  123.22  3.000
 5YU  S2   C17  C20  122.88  3.000
 5YU  C18  C17  C20  113.89  3.000
 5YU  H18  C18  C19  123.99  3.000
 5YU  H18  C18  C17  124.78  3.000
 5YU  C19  C18  C17  111.23  3.000
 5YU  H19  C19  S3   120.40  3.000
 5YU  H19  C19  C18  127.69  3.000
 5YU  S3   C19  C18  111.91  3.000
 5YU  C11  N4   C8   117.86  3.000
 5YU  H20  N5   S2   111.39  3.000
 5YU  H20  N5   C16  115.76  3.000
 5YU  S2   N5   C16  118.49  3.000
 5YU  C7   S1   C5    89.88  3.000
 5YU  N5   S2   C17  105.94  3.000
 5YU  N5   S2   O2   105.08  3.000
 5YU  C17  S2   O2   108.89  3.000
 5YU  O2   S2   O1   120.66  3.000
 5YU  N5   S2   O1   107.53  3.000
 5YU  C17  S2   O1   107.82  3.000
 5YU  C19  S3   C20   92.43  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
 5YU  CONST_01  C8   C7   S1   C5    180.00   0.0  0
 5YU  CONST_02  C6   C7   S1   C5      0.00   0.0  0
 5YU  CONST_03  C7   C6   N1   C5      0.00   0.0  0
 5YU  CONST_04  C12  C6   N1   C5    180.00   0.0  0
 5YU  CONST_05  N4   C8   C7   C6    180.00   0.0  0
 5YU  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 5YU  CONST_07  S1   C5   N1   C6      0.00   0.0  0
 5YU  CONST_08  C16  C21  C12  C6    180.00   0.0  0
 5YU  CONST_09  C14  C13  C12  C6    180.00   0.0  0
 5YU  CONST_10  N1   C5   S1   C7      0.00   0.0  0
 5YU  CONST_11  C11  N4   C8   C7    180.00   0.0  0
 5YU  CONST_12  C10  C9   C8   C7    180.00   0.0  0
 5YU  CONST_15  N2   C11  N4   C8      0.00   0.0  0
 5YU  CONST_16  N1   C6   C7   C8    180.00   0.0  0
 5YU  CONST_17  C12  C6   C7   C8      0.00   0.0  0
 5YU  CONST_18  N2   C10  C9   C8      0.00   0.0  0
 5YU  CONST_19  C11  N4   C8   C9      0.00   0.0  0
 5YU  CONST_20  S1   C7   C8   C9    180.00   0.0  0
 5YU  CONST_21  C11  N2   C10  C9      0.00   0.0  0
 5YU  CONST_22  N4   C11  N2   C10     0.00   0.0  0
 5YU  CONST_23  N4   C8   C9   C10     0.00   0.0  0
 5YU  CONST_24  S1   C7   C6   C12   180.00   0.0  0
 5YU  CONST_25  C15  C16  C21  C12     0.00   0.0  0
 5YU  CONST_26  C15  C14  C13  C12     0.00   0.0  0
 5YU  CONST_28  C16  C21  C12  C13     0.00   0.0  0
 5YU  CONST_29  C16  C15  C14  C13     0.00   0.0  0
 5YU  CONST_30  C18  C19  S3   C20     0.00   0.0  0
 5YU  CONST_31  C19  C18  C17  C20     0.00   0.0  0
 5YU  CONST_33  C14  C13  C12  C21     0.00   0.0  0
 5YU  CONST_34  C14  C15  C16  C21     0.00   0.0  0
 5YU  CONST_35  S1   C7   C6   N1      0.00   0.0  0
 5YU  CONST_36  S3   C19  C18  C17     0.00   0.0  0
 5YU  CONST_37  C19  S3   C20  C17     0.00   0.0  0
 5YU  CONST_38  S3   C20  C17  C18     0.00   0.0  0
 5YU  CONST_39  S1   C7   C8   N4      0.00   0.0  0
 5YU  CONST_40  C7   S1   C5   C2    180.00   0.0  0
 5YU  CONST_41  C6   N1   C5   C2    180.00   0.0  0
 5YU  CONST_42  F1   C21  C12  C6      0.00   0.0  0
 5YU  CONST_43  N3   C11  N4   C8    180.00   0.0  0
 5YU  CONST_44  N3   C11  N2   C10   180.00   0.0  0
 5YU  CONST_45  N5   C16  C21  C12   180.00   0.0  0
 5YU  CONST_46  F1   C21  C12  C13   180.00   0.0  0
 5YU  CONST_47  N5   C16  C15  C14   180.00   0.0  0
 5YU  CONST_48  F1   C21  C16  C15   180.00   0.0  0
 5YU  CONST_49  S2   C17  C18  C19   180.00   0.0  0
 5YU  CONST_50  S3   C20  C17  S2    180.00   0.0  0
 5YU  CONST_51  H14  C13  C12  C6      0.00   0.0  0
 5YU  CONST_52  H10  C9   C8   C7      0.00   0.0  0
 5YU  CONST_53  H11  C10  C9   C8    180.00   0.0  0
 5YU  CONST_54  H11  C10  N2   C11   180.00   0.0  0
 5YU  CONST_55  H16  C14  C13  C12   180.00   0.0  0
 5YU  CONST_56  H17  C15  C14  C13   180.00   0.0  0
 5YU  CONST_57  H19  C19  S3   C20   180.00   0.0  0
 5YU  CONST_58  H18  C18  C17  C20   180.00   0.0  0
 5YU  CONST_59  H14  C13  C12  C21   180.00   0.0  0
 5YU  CONST_60  H17  C15  C16  C21   180.00   0.0  0
 5YU  CONST_61  H10  C9   C10  N2    180.00   0.0  0
 5YU  CONST_62  H14  C13  C14  C15   180.00   0.0  0
 5YU  CONST_63  H16  C14  C15  C16   180.00   0.0  0
 5YU  CONST_64  H19  C19  C18  C17   180.00   0.0  0
 5YU  CONST_65  H15  C20  C17  C18   180.00   0.0  0
 5YU  CONST_66  H15  C20  S3   C19   180.00   0.0  0
 5YU  CONST_67  H10  C9   C8   N4    180.00   0.0  0
 5YU  CONST_68  H18  C18  C19  S3    180.00   0.0  0
 5YU  CONST_72  H12  N3   C11  N2    180.00   0.0  0
 5YU  CONST_73  H13  N3   C11  N2      0.00   0.0  0
 5YU  CONST_75  H12  N3   C11  N4      0.00   0.0  0
 5YU  CONST_76  H13  N3   C11  N4    180.00   0.0  0
 5YU  Var_01    S1   C5   C2   C1     13.42  30.0  2
 5YU  Var_02    N1   C5   C2   C1   -168.13  30.0  2
 5YU  Var_03    S1   C5   C2   C3   -106.75  30.0  2
 5YU  Var_04    N1   C5   C2   C3     71.70  30.0  2
 5YU  Var_05    S1   C5   C2   C4    134.16  30.0  2
 5YU  Var_06    N1   C5   C2   C4    -47.39  30.0  2
 5YU  Var_07    C18  C17  S2   O1   -170.53  30.0  2
 5YU  Var_08    C20  C17  S2   O1     10.02  30.0  2
 5YU  Var_09    C18  C17  S2   O2    -37.98  30.0  2
 5YU  Var_10    C20  C17  S2   O2    142.57  30.0  2
 5YU  Var_11    N5   S2   C17  C20  -104.87  30.0  2
 5YU  Var_12    C17  S2   N5   C16    55.71  30.0  3
 5YU  Var_13    N5   S2   C17  C18    74.58  30.0  2
 5YU  Var_14    C16  N5   S2   O1    -59.38  30.0  1
 5YU  Var_15    C16  N5   S2   O2    170.90  30.0  1
 5YU  Var_16    H1   C1   C2   C5     60.76  30.0  3
 5YU  Var_17    H2   C1   C2   C5    179.84  30.0  3
 5YU  Var_18    H3   C1   C2   C5    -61.39  30.0  3
 5YU  Var_19    H4   C3   C2   C5    -59.97  30.0  3
 5YU  Var_20    H5   C3   C2   C5     60.91  30.0  3
 5YU  Var_21    H6   C3   C2   C5   -179.56  30.0  3
 5YU  Var_22    H7   C4   C2   C5     59.50  30.0  3
 5YU  Var_23    H8   C4   C2   C5    179.20  30.0  3
 5YU  Var_24    H9   C4   C2   C5    -61.43  30.0  3
 5YU  Var_25    H20  N5   S2   C17   -82.33  30.0  1
 5YU  Var_26    H4   C3   C2   C1    178.75  30.0  3
 5YU  Var_27    H5   C3   C2   C1    -60.37  30.0  3
 5YU  Var_28    H6   C3   C2   C1     59.16  30.0  3
 5YU  Var_29    H7   C4   C2   C1   -178.64  30.0  3
 5YU  Var_30    H8   C4   C2   C1    -58.94  30.0  3
 5YU  Var_31    H9   C4   C2   C1     60.43  30.0  3
 5YU  Var_32    H1   C1   C2   C3   -180.00  30.0  3
 5YU  Var_33    H2   C1   C2   C3    -60.92  30.0  3
 5YU  Var_34    H3   C1   C2   C3     57.85  30.0  3
 5YU  Var_35    H7   C4   C2   C3    -58.46  30.0  3
 5YU  Var_36    H8   C4   C2   C3     61.24  30.0  3
 5YU  Var_37    H9   C4   C2   C3   -179.39  30.0  3
 5YU  Var_38    H1   C1   C2   C4    -59.68  30.0  3
 5YU  Var_39    H2   C1   C2   C4     59.39  30.0  3
 5YU  Var_40    H3   C1   C2   C4    178.16  30.0  3
 5YU  Var_41    H4   C3   C2   C4     58.61  30.0  3
 5YU  Var_42    H5   C3   C2   C4    179.50  30.0  3
 5YU  Var_43    H6   C3   C2   C4    -60.98  30.0  3
 5YU  Var_44    H20  N5   S2   O1    162.58  30.0  1
 5YU  Var_45    H20  N5   S2   O2     32.86  30.0  1

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
 5YU  plan-1  C20  0.020
 5YU  plan-1  C17  0.020
 5YU  plan-1  C18  0.020
 5YU  plan-1  C19  0.020
 5YU  plan-1  S2   0.020
 5YU  plan-1  S3   0.020
 5YU  plan-1  H18  0.020
 5YU  plan-1  H19  0.020
 5YU  plan-1  H15  0.020
 5YU  plan-2  C2   0.020
 5YU  plan-2  C5   0.020
 5YU  plan-2  C6   0.020
 5YU  plan-2  C7   0.020
 5YU  plan-2  C8   0.020
 5YU  plan-2  C12  0.020
 5YU  plan-2  N1   0.020
 5YU  plan-2  S1   0.020
 5YU  plan-3  C7   0.020
 5YU  plan-3  C8   0.020
 5YU  plan-3  C9   0.020
 5YU  plan-3  C10  0.020
 5YU  plan-3  C11  0.020
 5YU  plan-3  N3   0.020
 5YU  plan-3  N2   0.020
 5YU  plan-3  N4   0.020
 5YU  plan-3  H10  0.020
 5YU  plan-3  H11  0.020
 5YU  plan-4  C6   0.020
 5YU  plan-4  C12  0.020
 5YU  plan-4  C13  0.020
 5YU  plan-4  C21  0.020
 5YU  plan-4  C14  0.020
 5YU  plan-4  C15  0.020
 5YU  plan-4  C16  0.020
 5YU  plan-4  F1   0.020
 5YU  plan-4  N5   0.020
 5YU  plan-4  H14  0.020
 5YU  plan-4  H16  0.020
 5YU  plan-4  H17  0.020
 5YU  plan-5  C11  0.020
 5YU  plan-5  N3   0.020
 5YU  plan-5  H12  0.020
 5YU  plan-5  H13  0.020
 5YU  plan-6  C16  0.020
 5YU  plan-6  N5   0.020
 5YU  plan-6  S2   0.020
 5YU  plan-6  H20  0.020

