# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:47:16 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
#
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
 6UX  6UX  1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea  ligand  62  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6UX
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
 6UX  F1   F  F     0  -0.301  -11.4998   0.9128   2.4680
 6UX  C1   C  CT    0   1.071  -11.5676  -0.0466   1.5418
 6UX  F2   F  F     0  -0.300  -10.9133  -1.1007   2.0341
 6UX  F3   F  F     0  -0.278  -12.8386  -0.3824   1.3843
 6UX  OH   O  O2    0  -0.523  -11.1001   0.3467   0.3524
 6UX  CZ   C  CR6   0   0.292   -9.7633   0.7296   0.2778
 6UX  CE1  C  CR16  0  -0.286   -8.8022  -0.2055  -0.0539
 6UX  CD1  C  CR16  0  -0.316   -7.4749   0.1741  -0.1915
 6UX  CG   C  CR6   0   0.389   -7.1043   1.5058   0.0095
 6UX  CD2  C  CR16  0  -0.353   -8.0966   2.4360   0.3369
 6UX  CE2  C  CR16  0  -0.287   -9.4186   2.0563   0.4711
 6UX  N1   N  NH1   0  -0.794   -5.8072   1.9989  -0.1043
 6UX  C8   C  C     0   0.749   -4.6561   1.3120  -0.3823
 6UX  O    O  O     0  -0.491   -4.6125   0.1139  -0.5913
 6UX  N    N  NH1   0  -0.793   -3.5570   2.1295  -0.4022
 6UX  CA   C  CR6   0   0.383   -2.2367   1.7680  -0.6669
 6UX  C10  C  CR16  0  -0.351   -1.2425   2.6623  -0.2593
 6UX  C11  C  CR16  0  -0.242    0.0914   2.4080  -0.5184
 6UX  C12  C  CR6   0   0.223    0.4669   1.2431  -1.1768
 6UX  C13  C  CR16  0  -0.253   -0.5169   0.3525  -1.5803
 6UX  C14  C  CR16  0  -0.311   -1.8591   0.6046  -1.3408
 6UX  N3   N  NT    0  -0.557    1.8316   0.9770  -1.4635
 6UX  C15  C  CH3   0  -0.530    2.3253   1.3173  -2.7873
 6UX  C16  C  CR6   0   0.542    2.6884   0.6240  -0.4789
 6UX  N4   N  N     0  -0.531    3.9809   0.5794  -0.7827
 6UX  C17  C  CR6   0   0.601    4.8328   0.2108   0.1729
 6UX  N5   N  N     0  -0.497    4.5316  -0.1067   1.4212
 6UX  C18  C  CR16  0  -0.007    3.2278  -0.0585   1.7155
 6UX  C19  C  CR16  0  -0.427    2.2497   0.2915   0.8248
 6UX  N6   N  NH1   0  -0.775    6.1348   0.1769  -0.2483
 6UX  C20  C  CR6   0   0.397    7.3099  -0.1180   0.4191
 6UX  C21  C  CR16  0  -0.350    8.4817  -0.0831  -0.3487
 6UX  C22  C  CR6   0  -0.190    9.6999  -0.3561   0.2403
 6UX  C23  C  CR16  0  -0.254    9.8146  -0.6753   1.5873
 6UX  C24  C  CR16  0  -0.236    8.6521  -0.7119   2.3365
 6UX  C25  C  CR16  0  -0.300    7.4114  -0.4398   1.7753
 6UX  S1   S  S     0   1.363   11.1663  -0.3015  -0.7531
 6UX  O3   O  OS    0  -0.666   12.1039  -1.3140  -0.2898
 6UX  O4   O  OS    0  -0.651   10.7615  -0.3222  -2.1525
 6UX  N7   N  NC2   0  -0.887   11.8064   1.1494  -0.2928
 6UX  H1   H  HCR6  0   0.281   -9.0773  -1.2371  -0.2295
 6UX  H2   H  HCR6  0   0.291   -6.7463  -0.5732  -0.4555
 6UX  H3   H  HCR6  0   0.281   -7.8328   3.4750   0.4924
 6UX  H4   H  HCR6  0   0.282  -10.1697   2.7981   0.7078
 6UX  H5   H  HNH1  0   0.418   -5.7280   2.9951   0.0307
 6UX  H6   H  HNH1  0   0.416   -3.6769   3.0799  -0.0846
 6UX  H7   H  HCR6  0   0.275   -1.5190   3.5704   0.2631
 6UX  H8   H  HCR6  0   0.269    0.8437   3.1196  -0.2019
 6UX  H9   H  HCR6  0   0.266   -0.2336  -0.5554  -2.0981
 6UX  H10  H  HCR6  0   0.279   -2.5937  -0.1063  -1.6810
 6UX  H11  H  HCH3  0   0.241    2.7853   2.3079  -2.8074
 6UX  H12  H  HCH3  0   0.251    3.0605   0.5917  -3.1268
 6UX  H13  H  HCH3  0   0.252    1.4883   1.3121  -3.4803
 6UX  H14  H  HCR6  0   0.267    2.9607  -0.3250   2.7320
 6UX  H15  H  HCR6  0   0.276    1.2108   0.3007   1.1147
 6UX  H16  H  HNH1  0   0.409    6.2370   0.4138  -1.2237
 6UX  H17  H  HCR6  0   0.293    8.4212   0.1565  -1.4031
 6UX  H18  H  HCR6  0   0.280   10.7727  -0.8876   2.0406
 6UX  H19  H  HCR6  0   0.271    8.7043  -0.9595   3.3884
 6UX  H20  H  HCR6  0   0.296    6.5252  -0.4805   2.3867
 6UX  H21  H  HNC2  0   0.420   12.7992   1.2008  -0.5014
 6UX  H22  H  HNC2  0   0.416   11.3192   1.9413  -0.6993

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
 6UX  F1   C1   single    1.335  0.020  1.335
 6UX  C1   F2   single    1.335  0.020  1.335
 6UX  C1   F3   single    1.324  0.020  1.324
 6UX  C1   OH   single    1.337  0.020  1.337
 6UX  OH   CZ   single    1.393  0.020  1.393
 6UX  CZ   CE1  aromatic  1.381  0.020  1.381
 6UX  CZ   CE2  aromatic  1.384  0.020  1.384
 6UX  CE1  CD1  aromatic  1.387  0.020  1.387
 6UX  CD1  CG   aromatic  1.397  0.020  1.397
 6UX  CG   CD2  aromatic  1.399  0.020  1.399
 6UX  CG   N1   single    1.392  0.020  1.392
 6UX  CD2  CE2  aromatic  1.382  0.020  1.382
 6UX  N1   C8   single    1.369  0.020  1.369
 6UX  C8   O    double    1.217  0.020  1.217
 6UX  C8   N    single    1.370  0.020  1.370
 6UX  N    CA   single    1.394  0.020  1.394
 6UX  CA   C10  aromatic  1.398  0.020  1.398
 6UX  CA   C14  aromatic  1.396  0.020  1.396
 6UX  C10  C11  aromatic  1.383  0.020  1.383
 6UX  C11  C12  aromatic  1.390  0.020  1.390
 6UX  C12  C13  aromatic  1.387  0.020  1.387
 6UX  C12  N3   single    1.420  0.020  1.420
 6UX  C13  C14  aromatic  1.387  0.020  1.387
 6UX  N3   C15  single    1.453  0.020  1.453
 6UX  N3   C16  single    1.352  0.020  1.352
 6UX  C16  N4   aromatic  1.328  0.020  1.328
 6UX  C16  C19  aromatic  1.415  0.020  1.415
 6UX  N4   C17  aromatic  1.332  0.020  1.332
 6UX  C17  N5   aromatic  1.323  0.020  1.323
 6UX  C17  N6   single    1.369  0.020  1.369
 6UX  N5   C18  aromatic  1.337  0.020  1.337
 6UX  C18  C19  aromatic  1.368  0.020  1.368
 6UX  N6   C20  single    1.383  0.020  1.383
 6UX  C20  C21  aromatic  1.401  0.020  1.401
 6UX  C20  C25  aromatic  1.398  0.020  1.398
 6UX  C21  C22  aromatic  1.380  0.020  1.380
 6UX  C22  C23  aromatic  1.389  0.020  1.389
 6UX  C22  S1   single    1.772  0.020  1.772
 6UX  C23  C24  aromatic  1.384  0.020  1.384
 6UX  C24  C25  aromatic  1.389  0.020  1.389
 6UX  S1   O3   double    1.456  0.020  1.456
 6UX  S1   O4   double    1.457  0.020  1.457
 6UX  S1   N7   single    1.651  0.020  1.651
 6UX  CE1  H1   single    0.930  0.020  1.080
 6UX  CD1  H2   single    0.930  0.020  1.080
 6UX  CD2  H3   single    0.930  0.020  1.080
 6UX  CE2  H4   single    0.930  0.020  1.080
 6UX  N1   H5   single    0.860  0.020  1.020
 6UX  N    H6   single    0.860  0.020  1.020
 6UX  C10  H7   single    0.930  0.020  1.080
 6UX  C11  H8   single    0.930  0.020  1.080
 6UX  C13  H9   single    0.930  0.020  1.080
 6UX  C14  H10  single    0.930  0.020  1.080
 6UX  C15  H11  single    0.970  0.020  1.090
 6UX  C15  H12  single    0.970  0.020  1.090
 6UX  C15  H13  single    0.970  0.020  1.090
 6UX  C18  H14  single    0.930  0.020  1.080
 6UX  C19  H15  single    0.930  0.020  1.080
 6UX  N6   H16  single    0.860  0.020  1.020
 6UX  C21  H17  single    0.930  0.020  1.080
 6UX  C23  H18  single    0.930  0.020  1.080
 6UX  C24  H19  single    0.930  0.020  1.080
 6UX  C25  H20  single    0.930  0.020  1.080
 6UX  N7   H21  single    0.890  0.020  1.040
 6UX  N7   H22  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
 6UX  OH   C1   F3   107.72  3.000
 6UX  OH   C1   F2   112.89  3.000
 6UX  F3   C1   F2   108.31  3.000
 6UX  OH   C1   F1   112.82  3.000
 6UX  F3   C1   F1   108.27  3.000
 6UX  F2   C1   F1   106.66  3.000
 6UX  CZ   OH   C1   117.65  3.000
 6UX  CE2  CZ   CE1  120.60  3.000
 6UX  CE2  CZ   OH   119.67  3.000
 6UX  CE1  CZ   OH   119.64  3.000
 6UX  H1   CE1  CD1  119.20  3.000
 6UX  H1   CE1  CZ   120.50  3.000
 6UX  CD1  CE1  CZ   120.28  3.000
 6UX  H2   CD1  CG   121.17  3.000
 6UX  H2   CD1  CE1  118.81  3.000
 6UX  CG   CD1  CE1  120.02  3.000
 6UX  N1   CG   CD2  116.39  3.000
 6UX  N1   CG   CD1  124.96  3.000
 6UX  CD2  CG   CD1  118.65  3.000
 6UX  H3   CD2  CE2  118.85  3.000
 6UX  H3   CD2  CG   119.91  3.000
 6UX  CE2  CD2  CG   121.24  3.000
 6UX  H4   CE2  CD2  119.80  3.000
 6UX  H4   CE2  CZ   120.99  3.000
 6UX  CD2  CE2  CZ   119.20  3.000
 6UX  H5   N1   C8   117.18  3.000
 6UX  H5   N1   CG   114.33  3.000
 6UX  C8   N1   CG   128.49  3.000
 6UX  N    C8   O    123.80  3.000
 6UX  N    C8   N1   112.23  3.000
 6UX  O    C8   N1   123.98  3.000
 6UX  H6   N    CA   114.61  3.000
 6UX  H6   N    C8   117.52  3.000
 6UX  CA   N    C8   127.43  3.000
 6UX  C14  CA   C10  118.77  3.000
 6UX  C14  CA   N    124.31  3.000
 6UX  C10  CA   N    116.89  3.000
 6UX  H7   C10  C11  119.39  3.000
 6UX  H7   C10  CA   119.69  3.000
 6UX  C11  C10  CA   120.92  3.000
 6UX  H8   C11  C12  120.11  3.000
 6UX  H8   C11  C10  119.65  3.000
 6UX  C12  C11  C10  120.24  3.000
 6UX  N3   C12  C13  120.18  3.000
 6UX  N3   C12  C11  120.83  3.000
 6UX  C13  C12  C11  118.97  3.000
 6UX  H9   C13  C14  119.23  3.000
 6UX  H9   C13  C12  119.47  3.000
 6UX  C14  C13  C12  121.30  3.000
 6UX  H10  C14  C13  119.05  3.000
 6UX  H10  C14  CA   121.18  3.000
 6UX  C13  C14  CA   119.78  3.000
 6UX  C16  N3   C15  120.61  3.000
 6UX  C16  N3   C12  120.73  3.000
 6UX  C15  N3   C12  117.81  3.000
 6UX  H13  C15  H12  108.57  3.000
 6UX  H13  C15  H11  108.48  3.000
 6UX  H12  C15  H11  108.34  3.000
 6UX  H13  C15  N3   108.55  3.000
 6UX  H12  C15  N3   110.97  3.000
 6UX  H11  C15  N3   111.85  3.000
 6UX  C19  C16  N4   120.29  3.000
 6UX  C19  C16  N3   122.40  3.000
 6UX  N4   C16  N3   117.31  3.000
 6UX  C17  N4   C16  117.87  3.000
 6UX  N6   C17  N5   120.07  3.000
 6UX  N6   C17  N4   113.23  3.000
 6UX  N5   C17  N4   126.71  3.000
 6UX  C18  N5   C17  114.90  3.000
 6UX  H14  C18  C19  119.80  3.000
 6UX  H14  C18  N5   115.96  3.000
 6UX  C19  C18  N5   124.24  3.000
 6UX  H15  C19  C18  121.04  3.000
 6UX  H15  C19  C16  122.97  3.000
 6UX  C18  C19  C16  115.99  3.000
 6UX  H16  N6   C20  115.49  3.000
 6UX  H16  N6   C17  112.83  3.000
 6UX  C20  N6   C17  131.67  3.000
 6UX  C25  C20  C21  118.47  3.000
 6UX  C25  C20  N6   125.38  3.000
 6UX  C21  C20  N6   116.15  3.000
 6UX  H17  C21  C22  120.56  3.000
 6UX  H17  C21  C20  119.49  3.000
 6UX  C22  C21  C20  119.95  3.000
 6UX  S1   C22  C23  118.84  3.000
 6UX  S1   C22  C21  119.01  3.000
 6UX  C23  C22  C21  122.15  3.000
 6UX  H18  C23  C24  120.82  3.000
 6UX  H18  C23  C22  121.67  3.000
 6UX  C24  C23  C22  117.51  3.000
 6UX  H19  C24  C25  118.74  3.000
 6UX  H19  C24  C23  119.47  3.000
 6UX  C25  C24  C23  121.78  3.000
 6UX  H20  C25  C24  119.88  3.000
 6UX  H20  C25  C20  119.98  3.000
 6UX  C24  C25  C20  120.14  3.000
 6UX  N7   S1   O4   112.82  3.000
 6UX  N7   S1   O3   105.83  3.000
 6UX  O4   S1   O3   118.34  3.000
 6UX  N7   S1   C22  101.04  3.000
 6UX  O4   S1   C22  107.95  3.000
 6UX  O3   S1   C22  109.46  3.000
 6UX  H22  N7   H21  110.34  3.000
 6UX  H22  N7   S1   112.82  3.000
 6UX  H21  N7   S1   111.47  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
 6UX  CONST_01  CG   CD1  CE1  CZ      0.00   0.0  0
 6UX  CONST_02  CG   CD2  CE2  CZ      0.00   0.0  0
 6UX  CONST_03  CD2  CE2  CZ   CE1     0.00   0.0  0
 6UX  CONST_04  CD2  CG   CD1  CE1     0.00   0.0  0
 6UX  CONST_05  CE2  CZ   CE1  CD1     0.00   0.0  0
 6UX  CONST_06  CE2  CD2  CG   CD1     0.00   0.0  0
 6UX  CONST_07  C12  C11  C10  CA      0.00   0.0  0
 6UX  CONST_08  C12  C13  C14  CA      0.00   0.0  0
 6UX  CONST_09  C13  C14  CA   C10     0.00   0.0  0
 6UX  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 6UX  CONST_11  C14  CA   C10  C11     0.00   0.0  0
 6UX  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 6UX  CONST_13  N5   C17  N4   C16     0.00   0.0  0
 6UX  CONST_14  N5   C18  C19  C16     0.00   0.0  0
 6UX  CONST_15  C18  C19  C16  N4      0.00   0.0  0
 6UX  CONST_16  C18  N5   C17  N4      0.00   0.0  0
 6UX  CONST_17  C19  C16  N4   C17     0.00   0.0  0
 6UX  CONST_18  C19  C18  N5   C17     0.00   0.0  0
 6UX  CONST_19  C23  C22  C21  C20     0.00   0.0  0
 6UX  CONST_20  C23  C24  C25  C20     0.00   0.0  0
 6UX  CONST_21  C24  C25  C20  C21     0.00   0.0  0
 6UX  CONST_22  C24  C23  C22  C21     0.00   0.0  0
 6UX  CONST_23  C25  C20  C21  C22     0.00   0.0  0
 6UX  CONST_24  C25  C24  C23  C22     0.00   0.0  0
 6UX  CONST_25  CD1  CE1  CZ   OH    180.00   0.0  0
 6UX  CONST_26  CD2  CE2  CZ   OH    180.00   0.0  0
 6UX  CONST_27  N1   CG   CD1  CE1   180.00   0.0  0
 6UX  CONST_28  N1   CG   CD2  CE2   180.00   0.0  0
 6UX  CONST_29  C11  C10  CA   N     180.00   0.0  0
 6UX  CONST_30  C13  C14  CA   N     180.00   0.0  0
 6UX  CONST_31  N3   C12  C11  C10   180.00   0.0  0
 6UX  CONST_32  N3   C12  C13  C14   180.00   0.0  0
 6UX  CONST_33  C17  N4   C16  N3    180.00   0.0  0
 6UX  CONST_34  C18  C19  C16  N3    180.00   0.0  0
 6UX  CONST_35  N6   C17  N4   C16   180.00   0.0  0
 6UX  CONST_36  N6   C17  N5   C18   180.00   0.0  0
 6UX  CONST_37  C22  C21  C20  N6    180.00   0.0  0
 6UX  CONST_38  C24  C25  C20  N6    180.00   0.0  0
 6UX  CONST_39  S1   C22  C21  C20   180.00   0.0  0
 6UX  CONST_40  S1   C22  C23  C24   180.00   0.0  0
 6UX  CONST_41  H2   CD1  CE1  CZ    180.00   0.0  0
 6UX  CONST_42  H3   CD2  CE2  CZ    180.00   0.0  0
 6UX  CONST_43  H4   CE2  CZ   CE1   180.00   0.0  0
 6UX  CONST_44  H1   CE1  CD1  CG    180.00   0.0  0
 6UX  CONST_45  H8   C11  C10  CA    180.00   0.0  0
 6UX  CONST_46  H9   C13  C14  CA    180.00   0.0  0
 6UX  CONST_47  H10  C14  CA   C10   180.00   0.0  0
 6UX  CONST_48  H7   C10  C11  C12   180.00   0.0  0
 6UX  CONST_49  H14  C18  C19  C16   180.00   0.0  0
 6UX  CONST_50  H15  C19  C16  N4    180.00   0.0  0
 6UX  CONST_51  H19  C24  C25  C20   180.00   0.0  0
 6UX  CONST_52  H20  C25  C20  C21   180.00   0.0  0
 6UX  CONST_53  H18  C23  C22  C21   180.00   0.0  0
 6UX  CONST_54  H17  C21  C22  C23   180.00   0.0  0
 6UX  CONST_55  C8   N1   CG   CD1     0.00   0.0  0
 6UX  CONST_56  C8   N1   CG   CD2   180.00   0.0  0
 6UX  CONST_59  H5   N1   CG   CD1   180.00   0.0  0
 6UX  CONST_60  H6   N    CA   C10     0.00   0.0  0
 6UX  CONST_61  O    C8   N1   CG      0.00   0.0  0
 6UX  CONST_62  CA   N    C8   O       0.00   0.0  0
 6UX  CONST_63  N    C8   N1   CG    180.00   0.0  0
 6UX  CONST_64  CA   N    C8   N1    180.00   0.0  0
 6UX  Var_01    C16  N3   C12  C11    72.91  30.0  2
 6UX  Var_02    N4   C16  N3   C12  -170.50  30.0  2
 6UX  Var_03    C20  N6   C17  N4    178.39  30.0  2
 6UX  Var_04    C21  C20  N6   C17   178.56  30.0  2
 6UX  Var_05    CE1  CZ   OH   C1     92.10  30.0  2
 6UX  Var_06    O3   S1   C22  C21  -145.58  30.0  2
 6UX  Var_07    H11  C15  N3   C12    94.54  30.0  3
 6UX  Var_08    H21  N7   S1   C22   159.47  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
 6UX  plan-1  OH   0.020
 6UX  plan-1  CZ   0.020
 6UX  plan-1  CE1  0.020
 6UX  plan-1  CD1  0.020
 6UX  plan-1  CG   0.020
 6UX  plan-1  CD2  0.020
 6UX  plan-1  CE2  0.020
 6UX  plan-1  N1   0.020
 6UX  plan-1  H1   0.020
 6UX  plan-1  H2   0.020
 6UX  plan-1  H3   0.020
 6UX  plan-1  H4   0.020
 6UX  plan-2  N    0.020
 6UX  plan-2  CA   0.020
 6UX  plan-2  C10  0.020
 6UX  plan-2  C11  0.020
 6UX  plan-2  C12  0.020
 6UX  plan-2  C13  0.020
 6UX  plan-2  C14  0.020
 6UX  plan-2  N3   0.020
 6UX  plan-2  H7   0.020
 6UX  plan-2  H8   0.020
 6UX  plan-2  H9   0.020
 6UX  plan-2  H10  0.020
 6UX  plan-3  N3   0.020
 6UX  plan-3  C16  0.020
 6UX  plan-3  N4   0.020
 6UX  plan-3  C17  0.020
 6UX  plan-3  N5   0.020
 6UX  plan-3  C18  0.020
 6UX  plan-3  C19  0.020
 6UX  plan-3  N6   0.020
 6UX  plan-3  H14  0.020
 6UX  plan-3  H15  0.020
 6UX  plan-4  N6   0.020
 6UX  plan-4  C20  0.020
 6UX  plan-4  C21  0.020
 6UX  plan-4  C22  0.020
 6UX  plan-4  C23  0.020
 6UX  plan-4  C24  0.020
 6UX  plan-4  C25  0.020
 6UX  plan-4  S1   0.020
 6UX  plan-4  H17  0.020
 6UX  plan-4  H18  0.020
 6UX  plan-4  H19  0.020
 6UX  plan-4  H20  0.020
 6UX  plan-5  CG   0.020
 6UX  plan-5  N1   0.020
 6UX  plan-5  C8   0.020
 6UX  plan-5  O    0.020
 6UX  plan-5  N    0.020
 6UX  plan-5  CA   0.020
 6UX  plan-5  H5   0.020
 6UX  plan-5  H6   0.020

