# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:15:58 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
#
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
 U7K  U7K  (2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one  ligand  64  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U7K
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
 U7K  C1   C  CR16  0  -0.338  14.9379  -25.5725  17.8791
 U7K  C2   C  CR16  0  -0.260  13.7062  -25.0954  18.3153
 U7K  C3   C  CR16  0  -0.319  13.5580  -23.7705  18.7108
 U7K  C8   C  CH2   0  -0.308  18.2048  -22.8002  17.6296
 U7K  C9   C  CH2   0  -0.485  18.0986  -23.9911  16.6874
 U7K  C10  C  CH2   0  -0.486  17.4114  -25.1787  17.3497
 U7K  C12  C  CR5   0   0.276  16.5588  -21.2503  18.7248
 U7K  C13  C  CH2   0  -0.336  18.5943  -19.9239  18.9338
 U7K  C14  C  CT    0   0.066  18.9291  -18.8367  17.8825
 U7K  C15  C  C     0   0.577  20.4202  -18.4646  18.0502
 U7K  C19  C  CR6   0   0.310  24.2962  -20.5778  14.7375
 U7K  C20  C  CR66  0   0.166  25.6772  -20.7565  15.0597
 U7K  C22  C  CR16  0  -0.337  23.9024  -20.7480  13.4302
 U7K  C24  C  CR16  0  -0.381  26.1865  -20.7204  16.3769
 U7K  C27  C  CR16  0  -0.250  24.8282  -21.0554  12.4120
 U7K  C30  C  CR16  0  -0.080  27.5261  -20.8945  16.5865
 U7K  C31  C  C     0  -0.327  21.2815  -20.5488  16.9118
 U7K  C32  C  C     0  -0.309  22.7821  -18.8100  17.6333
 U7K  C4   C  CR56  0  -0.260  14.6686  -22.9463  18.6640
 U7K  C5   C  CR56  0   0.550  15.8991  -23.4300  18.2321
 U7K  C6   C  CR6   0   0.064  16.0585  -24.7506  17.8337
 U7K  N7   N  NR5   0  -0.587  16.9133  -22.4864  18.2325
 U7K  S11  S  S2    0   0.150  14.8099  -21.2628  19.0918
 U7K  O16  O  OH1   0  -0.662  18.7207  -19.2975  16.5632
 U7K  C17  C  CH3   0  -0.652  18.0784  -17.5901  18.1220
 U7K  O18  O  O     0  -0.483  20.6941  -17.4766  18.7170
 U7K  N21  N  NR6   0  -0.517  23.4053  -20.2705  15.7746
 U7K  C23  C  CR66  0  -0.013  26.6007  -21.0265  14.0237
 U7K  C25  C  C     0  -0.301  22.0146  -20.6308  15.5845
 U7K  C26  C  C     0  -0.323  23.5065  -18.9150  16.3050
 U7K  C28  C  CR16  0  -0.324  26.1601  -21.1718  12.6901
 U7K  C29  C  CR16  0  -0.094  27.9634  -21.1767  14.3753
 U7K  N33  N  N     0  -0.403  28.4201  -21.1069  15.5956
 U7K  N34  N  NR6   0  -0.468  21.3926  -19.2177  17.4842
 U7K  N35  N  N     0  -0.447  17.1819  -20.1812  18.9758
 U7K  H1   H  HCR6  0   0.252  15.0320  -26.6044  17.5632
 U7K  H2   H  HCR6  0   0.255  12.8515  -25.7580  18.3419
 U7K  H3   H  HCR6  0   0.266  12.6004  -23.3948  19.0462
 U7K  H4   H  HCH2  0   0.259  18.9434  -23.0007  18.4093
 U7K  H5   H  HCH2  0   0.267  18.5348  -21.9323  17.0629
 U7K  H6   H  HCH2  0   0.265  19.1083  -24.2528  16.3702
 U7K  H7   H  HCH2  0   0.248  17.5444  -23.7005  15.7920
 U7K  H8   H  HCH2  0   0.263  17.3182  -26.0103  16.6501
 U7K  H9   H  HCH2  0   0.254  18.0182  -25.5374  18.1874
 U7K  H10  H  HCH2  0   0.249  19.2227  -20.8044  18.7788
 U7K  H11  H  HCH2  0   0.253  18.8790  -19.5202  19.9110
 U7K  H12  H  HCR6  0   0.271  22.8614  -20.6333  13.1574
 U7K  H13  H  HCR6  0   0.274  25.5279  -20.5784  17.2225
 U7K  H14  H  HCR6  0   0.261  24.4689  -21.1774  11.3985
 U7K  H15  H  HCR6  0   0.261  27.9281  -20.8718  17.5925
 U7K  H16  H  H     0   0.287  20.2489  -20.8196  16.7471
 U7K  H17  H  H     0   0.241  21.7214  -21.2710  17.6079
 U7K  H18  H  H     0   0.243  23.2743  -19.4495  18.3746
 U7K  H19  H  H     0   0.270  22.8307  -17.7862  17.9914
 U7K  H20  H  HOH1  0   0.456  17.7768  -19.4581  16.4468
 U7K  H21  H  HCH3  0   0.230  18.1511  -17.2336  19.1470
 U7K  H22  H  HCH3  0   0.236  18.3755  -16.7812  17.4550
 U7K  H23  H  HCH3  0   0.232  17.0310  -17.8214  17.9288
 U7K  H24  H  H     0   0.219  21.5067  -19.9803  14.8569
 U7K  H25  H  H     0   0.260  21.9498  -21.6562  15.2171
 U7K  H26  H  H     0   0.267  24.5512  -18.6436  16.4533
 U7K  H27  H  H     0   0.234  23.0787  -18.1891  15.5975
 U7K  H28  H  HCR6  0   0.257  26.8794  -21.3884  11.9102
 U7K  H29  H  HCR6  0   0.265  28.6853  -21.3674  13.5854

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
 U7K  C27  C28  aromatic  1.366  0.020  1.366
 U7K  C27  C22  aromatic  1.410  0.020  1.410
 U7K  C28  C23  aromatic  1.412  0.020  1.412
 U7K  C22  C19  aromatic  1.376  0.020  1.376
 U7K  C23  C29  aromatic  1.415  0.020  1.415
 U7K  C23  C20  aromatic  1.414  0.020  1.414
 U7K  C29  N33  aromatic  1.305  0.020  1.305
 U7K  C19  C20  aromatic  1.429  0.020  1.429
 U7K  C19  N21  single    1.401  0.020  1.401
 U7K  C20  C24  aromatic  1.413  0.020  1.413
 U7K  N33  C30  aromatic  1.351  0.020  1.351
 U7K  C25  N21  single    1.449  0.020  1.449
 U7K  C25  C31  single    1.519  0.020  1.519
 U7K  N21  C26  single    1.459  0.020  1.459
 U7K  O16  C14  single    1.413  0.020  1.413
 U7K  C26  C32  single    1.517  0.020  1.517
 U7K  C24  C30  aromatic  1.367  0.020  1.367
 U7K  C9   C10  single    1.524  0.020  1.524
 U7K  C9   C8   single    1.522  0.020  1.522
 U7K  C31  N34  single    1.453  0.020  1.453
 U7K  C10  C6   single    1.499  0.020  1.499
 U7K  N34  C32  single    1.456  0.020  1.456
 U7K  N34  C15  single    1.354  0.020  1.354
 U7K  C14  C15  single    1.546  0.020  1.546
 U7K  C14  C17  single    1.528  0.020  1.528
 U7K  C14  C13  single    1.549  0.020  1.549
 U7K  C15  O18  double    1.223  0.020  1.223
 U7K  C6   C1   aromatic  1.390  0.020  1.390
 U7K  C6   C5   aromatic  1.389  0.020  1.389
 U7K  C8   N7   single    1.459  0.020  1.459
 U7K  C1   C2   aromatic  1.391  0.020  1.391
 U7K  N7   C5   single    1.385  0.020  1.385
 U7K  N7   C12  single    1.377  0.020  1.377
 U7K  C5   C4   aromatic  1.391  0.020  1.391
 U7K  C13  N35  single    1.436  0.020  1.436
 U7K  C2   C3   aromatic  1.391  0.020  1.391
 U7K  C12  N35  double    1.263  0.020  1.263
 U7K  C12  S11  single    1.787  0.020  1.787
 U7K  C4   C3   aromatic  1.384  0.020  1.384
 U7K  C4   S11  single    1.743  0.020  1.743
 U7K  C1   H1   single    0.930  0.020  1.080
 U7K  C2   H2   single    0.930  0.020  1.080
 U7K  C3   H3   single    0.930  0.020  1.080
 U7K  C8   H4   single    0.970  0.020  1.090
 U7K  C8   H5   single    0.970  0.020  1.090
 U7K  C9   H6   single    0.970  0.020  1.090
 U7K  C9   H7   single    0.970  0.020  1.090
 U7K  C10  H8   single    0.970  0.020  1.090
 U7K  C10  H9   single    0.970  0.020  1.090
 U7K  C13  H10  single    0.970  0.020  1.090
 U7K  C13  H11  single    0.970  0.020  1.090
 U7K  C22  H12  single    0.930  0.020  1.080
 U7K  C24  H13  single    0.930  0.020  1.080
 U7K  C27  H14  single    0.930  0.020  1.080
 U7K  C30  H15  single    0.930  0.020  1.080
 U7K  C31  H16  single    0.970  0.020  1.090
 U7K  C31  H17  single    0.970  0.020  1.090
 U7K  C32  H18  single    0.970  0.020  1.090
 U7K  C32  H19  single    0.970  0.020  1.090
 U7K  O16  H20  single    0.850  0.020  0.980
 U7K  C17  H21  single    0.970  0.020  1.090
 U7K  C17  H22  single    0.970  0.020  1.090
 U7K  C17  H23  single    0.970  0.020  1.090
 U7K  C25  H24  single    0.970  0.020  1.090
 U7K  C25  H25  single    0.970  0.020  1.090
 U7K  C26  H26  single    0.970  0.020  1.090
 U7K  C26  H27  single    0.970  0.020  1.090
 U7K  C28  H28  single    0.930  0.020  1.080
 U7K  C29  H29  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
 U7K  H1   C1   C6   118.92  3.000
 U7K  H1   C1   C2   119.67  3.000
 U7K  C6   C1   C2   121.41  3.000
 U7K  H2   C2   C3   119.49  3.000
 U7K  H2   C2   C1   119.82  3.000
 U7K  C3   C2   C1   120.68  3.000
 U7K  H3   C3   C4   120.93  3.000
 U7K  H3   C3   C2   120.88  3.000
 U7K  C4   C3   C2   118.18  3.000
 U7K  H5   C8   H4   108.25  3.000
 U7K  H5   C8   N7   108.19  3.000
 U7K  H4   C8   N7   110.05  3.000
 U7K  H5   C8   C9   108.84  3.000
 U7K  H4   C8   C9   110.20  3.000
 U7K  N7   C8   C9   111.23  3.000
 U7K  H7   C9   H6   107.17  3.000
 U7K  H7   C9   C10  109.57  3.000
 U7K  H6   C9   C10  110.92  3.000
 U7K  H7   C9   C8   109.55  3.000
 U7K  H6   C9   C8   107.65  3.000
 U7K  C10  C9   C8   111.85  3.000
 U7K  H9   C10  H8   106.75  3.000
 U7K  H9   C10  C6   110.28  3.000
 U7K  H8   C10  C6   110.35  3.000
 U7K  H9   C10  C9   109.76  3.000
 U7K  H8   C10  C9   110.73  3.000
 U7K  C6   C10  C9   108.95  3.000
 U7K  N35  C12  S11  116.62  3.000
 U7K  S11  C12  N7   108.61  3.000
 U7K  N35  C12  N7   134.76  3.000
 U7K  H11  C13  H10  105.91  3.000
 U7K  H11  C13  N35  107.20  3.000
 U7K  H10  C13  N35  115.17  3.000
 U7K  H11  C13  C14  106.91  3.000
 U7K  H10  C13  C14  110.18  3.000
 U7K  N35  C13  C14  110.99  3.000
 U7K  C17  C14  O16  109.29  3.000
 U7K  C17  C14  C15  108.88  3.000
 U7K  O16  C14  C15  108.79  3.000
 U7K  C17  C14  C13  110.23  3.000
 U7K  C15  C14  C13  107.68  3.000
 U7K  O16  C14  C13  111.90  3.000
 U7K  N34  C15  O18  121.09  3.000
 U7K  O18  C15  C14  118.01  3.000
 U7K  N34  C15  C14  120.90  3.000
 U7K  N21  C19  C22  123.25  3.000
 U7K  N21  C19  C20  118.35  3.000
 U7K  C22  C19  C20  118.38  3.000
 U7K  C23  C20  C24  116.91  3.000
 U7K  C24  C20  C19  123.73  3.000
 U7K  C23  C20  C19  119.33  3.000
 U7K  H12  C22  C27  118.20  3.000
 U7K  H12  C22  C19  120.12  3.000
 U7K  C27  C22  C19  121.67  3.000
 U7K  H13  C24  C30  119.59  3.000
 U7K  H13  C24  C20  120.86  3.000
 U7K  C30  C24  C20  119.54  3.000
 U7K  H14  C27  C28  120.33  3.000
 U7K  H14  C27  C22  118.87  3.000
 U7K  C28  C27  C22  120.79  3.000
 U7K  H15  C30  N33  116.02  3.000
 U7K  H15  C30  C24  120.21  3.000
 U7K  N33  C30  C24  123.77  3.000
 U7K  H17  C31  H16  108.40  3.000
 U7K  H17  C31  N34  108.85  3.000
 U7K  H16  C31  N34  111.27  3.000
 U7K  H17  C31  C25  109.03  3.000
 U7K  H16  C31  C25  108.34  3.000
 U7K  N34  C31  C25  110.90  3.000
 U7K  H19  C32  H18  107.88  3.000
 U7K  H19  C32  N34  109.91  3.000
 U7K  H18  C32  N34  109.55  3.000
 U7K  H19  C32  C26  109.44  3.000
 U7K  H18  C32  C26  109.73  3.000
 U7K  N34  C32  C26  110.29  3.000
 U7K  S11  C4   C5   109.90  3.000
 U7K  S11  C4   C3   129.21  3.000
 U7K  C5   C4   C3   120.89  3.000
 U7K  N7   C5   C6   124.32  3.000
 U7K  N7   C5   C4   114.25  3.000
 U7K  C6   C5   C4   121.43  3.000
 U7K  C5   C6   C10  117.89  3.000
 U7K  C5   C6   C1   117.40  3.000
 U7K  C10  C6   C1   124.68  3.000
 U7K  C5   N7   C12  115.03  3.000
 U7K  C12  N7   C8   124.65  3.000
 U7K  C5   N7   C8   120.09  3.000
 U7K  C4   S11  C12   92.04  3.000
 U7K  H20  O16  C14  108.14  3.000
 U7K  H23  C17  H22  108.12  3.000
 U7K  H23  C17  H21  107.51  3.000
 U7K  H22  C17  H21  108.38  3.000
 U7K  H23  C17  C14  109.52  3.000
 U7K  H22  C17  C14  110.97  3.000
 U7K  H21  C17  C14  112.20  3.000
 U7K  C26  N21  C25  110.20  3.000
 U7K  C26  N21  C19  115.38  3.000
 U7K  C25  N21  C19  117.29  3.000
 U7K  C29  C23  C28  121.61  3.000
 U7K  C29  C23  C20  117.85  3.000
 U7K  C28  C23  C20  120.52  3.000
 U7K  H25  C25  H24  107.79  3.000
 U7K  H25  C25  N21  109.56  3.000
 U7K  H24  C25  N21  112.50  3.000
 U7K  H25  C25  C31  108.44  3.000
 U7K  H24  C25  C31  108.86  3.000
 U7K  N21  C25  C31  109.59  3.000
 U7K  H27  C26  H26  107.22  3.000
 U7K  H27  C26  N21  110.62  3.000
 U7K  H26  C26  N21  110.33  3.000
 U7K  H27  C26  C32  109.38  3.000
 U7K  H26  C26  C32  108.76  3.000
 U7K  N21  C26  C32  110.46  3.000
 U7K  H28  C28  C23  119.57  3.000
 U7K  H28  C28  C27  121.22  3.000
 U7K  C23  C28  C27  119.21  3.000
 U7K  H29  C29  N33  117.16  3.000
 U7K  H29  C29  C23  118.52  3.000
 U7K  N33  C29  C23  124.31  3.000
 U7K  C29  N33  C30  117.55  3.000
 U7K  C32  N34  C31  111.71  3.000
 U7K  C32  N34  C15  119.14  3.000
 U7K  C31  N34  C15  128.26  3.000
 U7K  C13  N35  C12  129.14  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
 U7K  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 U7K  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 U7K  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 U7K  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 U7K  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 U7K  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 U7K  CONST_07  C28  C27  C22  C19     0.00   0.0  0
 U7K  CONST_08  C28  C23  C20  C19     0.00   0.0  0
 U7K  CONST_09  C29  C23  C20  C19   180.00   0.0  0
 U7K  CONST_10  C30  C24  C20  C19   180.00   0.0  0
 U7K  CONST_11  C27  C28  C23  C20     0.00   0.0  0
 U7K  CONST_12  N33  C29  C23  C20     0.00   0.0  0
 U7K  CONST_13  C27  C22  C19  C20     0.00   0.0  0
 U7K  CONST_14  N33  C30  C24  C20     0.00   0.0  0
 U7K  CONST_15  C23  C28  C27  C22     0.00   0.0  0
 U7K  CONST_16  C23  C20  C19  C22     0.00   0.0  0
 U7K  CONST_17  C24  C20  C19  C22   180.00   0.0  0
 U7K  CONST_18  C28  C23  C20  C24   180.00   0.0  0
 U7K  CONST_19  C29  C23  C20  C24     0.00   0.0  0
 U7K  CONST_20  C29  N33  C30  C24     0.00   0.0  0
 U7K  CONST_21  C29  C23  C28  C27   180.00   0.0  0
 U7K  CONST_22  C23  C29  N33  C30     0.00   0.0  0
 U7K  CONST_23  C23  C20  C24  C30     0.00   0.0  0
 U7K  CONST_24  N33  C29  C23  C28   180.00   0.0  0
 U7K  CONST_25  N21  C19  C20  C24     0.00   0.0  0
 U7K  CONST_26  N21  C19  C22  C27   180.00   0.0  0
 U7K  CONST_27  C23  C20  C19  N21   180.00   0.0  0
 U7K  CONST_28  S11  C12  N7   C8    180.00   0.0  0
 U7K  CONST_29  S11  C12  N7   C5      0.00   0.0  0
 U7K  CONST_30  N35  C12  N7   C8      0.00   0.0  0
 U7K  CONST_31  N35  C12  N7   C5    180.00   0.0  0
 U7K  CONST_32  H3   C3   C2   C1    180.00   0.0  0
 U7K  CONST_33  H1   C1   C2   C3    180.00   0.0  0
 U7K  CONST_34  H14  C27  C22  C19   180.00   0.0  0
 U7K  CONST_35  H13  C24  C20  C19     0.00   0.0  0
 U7K  CONST_36  H28  C28  C23  C20   180.00   0.0  0
 U7K  CONST_37  H29  C29  C23  C20   180.00   0.0  0
 U7K  CONST_38  H12  C22  C19  C20   180.00   0.0  0
 U7K  CONST_39  H15  C30  C24  C20   180.00   0.0  0
 U7K  CONST_40  H2   C2   C3   C4    180.00   0.0  0
 U7K  CONST_41  C31  N34  C15  C14     0.00   0.0  0
 U7K  CONST_42  C32  N34  C15  C14   180.00   0.0  0
 U7K  CONST_43  O18  C15  N34  C31   180.00   0.0  0
 U7K  CONST_44  O18  C15  N34  C32     0.00   0.0  0
 U7K  CONST_45  N7   C12  N35  C13     0.00   0.0  0
 U7K  CONST_46  S11  C12  N35  C13   180.00   0.0  0
 U7K  Var_01    C9   C10  C6   C1    147.18  30.0  1
 U7K  Var_02    C6   C10  C9   C8     56.76  30.0  1
 U7K  Var_03    C5   N7   C8   C9     18.30  30.0  1
 U7K  Var_04    N7   C8   C9   C10   -50.87  30.0  1
 U7K  Var_05    C31  C25  N21  C19   165.87  30.0  1
 U7K  Var_06    C32  C26  N21  C19  -164.88  30.0  1
 U7K  Var_07    C25  N21  C19  C20  -154.86  30.0  2
 U7K  Var_08    C26  C32  N34  C31    54.98  30.0  1
 U7K  Var_09    C25  C31  N34  C32   -55.78  30.0  1
 U7K  Var_10    N34  C31  C25  N21    57.54  30.0  1
 U7K  Var_11    N34  C32  C26  N21   -56.51  30.0  1
 U7K  Var_12    C14  C13  N35  C12   118.00  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 U7K  chir_01  C14  C15  C17  C13  positiv

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
 U7K  plan-1  C19  0.020
 U7K  plan-1  C20  0.020
 U7K  plan-1  C22  0.020
 U7K  plan-1  C24  0.020
 U7K  plan-1  C27  0.020
 U7K  plan-1  C30  0.020
 U7K  plan-1  N21  0.020
 U7K  plan-1  C23  0.020
 U7K  plan-1  C28  0.020
 U7K  plan-1  C29  0.020
 U7K  plan-1  N33  0.020
 U7K  plan-1  H12  0.020
 U7K  plan-1  H13  0.020
 U7K  plan-1  H14  0.020
 U7K  plan-1  H15  0.020
 U7K  plan-1  H28  0.020
 U7K  plan-1  H29  0.020
 U7K  plan-2  C14  0.020
 U7K  plan-2  C15  0.020
 U7K  plan-2  C31  0.020
 U7K  plan-2  C32  0.020
 U7K  plan-2  O18  0.020
 U7K  plan-2  N34  0.020
 U7K  plan-3  C1   0.020
 U7K  plan-3  C2   0.020
 U7K  plan-3  C3   0.020
 U7K  plan-3  C8   0.020
 U7K  plan-3  C10  0.020
 U7K  plan-3  C12  0.020
 U7K  plan-3  C13  0.020
 U7K  plan-3  C4   0.020
 U7K  plan-3  C5   0.020
 U7K  plan-3  C6   0.020
 U7K  plan-3  N7   0.020
 U7K  plan-3  S11  0.020
 U7K  plan-3  N35  0.020
 U7K  plan-3  H1   0.020
 U7K  plan-3  H2   0.020
 U7K  plan-3  H3   0.020

