# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:04:45 2022
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-~{N}-methyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CN1C(=O)N=C(Nc2ccc(OC(F)F)cc2C)N(Cc3cc(F)c(F)c(F)c3)C1=O
#
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
 7XB  7XB  "2-[4-[[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]amino]-2,6-bis(oxidanylidene)-3-[[3,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazin-1-yl]-N-methyl-ethanamide"
  ligand  53  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7XB
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
 7XB  C10  C  CR6   0   0.740  -3.4711   2.1061  16.0222
 7XB  C12  C  CR6   0   0.246  -5.1902   3.7951  16.0477
 7XB  C13  C  CR6   0   0.134  -4.7172   5.0428  15.6334
 7XB  C14  C  CH3   0  -0.741  -3.5823   5.1640  14.6640
 7XB  C15  C  CR16  0  -0.403  -5.3329   6.1751  16.1466
 7XB  C01  C  CH3   0  -0.511  -0.9842  -2.4587  19.1563
 7XB  N02  N  NH1   0  -0.618  -0.9131  -1.1551  18.5374
 7XB  C03  C  C     0   0.523   0.1880  -0.7299  17.9090
 7XB  O04  O  O     0  -0.488   1.2089  -1.3947  17.8223
 7XB  C05  C  CH2   0  -0.412   0.1582   0.6817  17.3431
 7XB  N06  N  NR6   0  -0.604  -1.1510   1.1481  16.9264
 7XB  C07  C  CR6   0   0.604  -1.7474   2.2606  17.5476
 7XB  O08  O  O     0  -0.460  -1.2033   2.7844  18.4962
 7XB  N09  N  N     0  -0.527  -2.9180   2.6991  17.0380
 7XB  N11  N  NH1   0  -0.759  -4.6050   2.6092  15.5241
 7XB  C16  C  CR6   0   0.387  -6.3842   6.0712  17.0476
 7XB  O17  O  O2    0  -0.479  -6.8891   7.2593  17.5043
 7XB  C18  C  CH1   0   0.635  -8.1960   7.3465  17.8610
 7XB  F19  F  F     0  -0.331  -8.3422   7.0674  19.1787
 7XB  F20  F  F     0  -0.309  -8.5449   8.6332  17.7040
 7XB  C21  C  CR16  0  -0.374  -6.8501   4.8309  17.4567
 7XB  C22  C  CR16  0  -0.239  -6.2426   3.6948  16.9398
 7XB  N23  N  NR6   0  -0.598  -2.9344   0.9906  15.4260
 7XB  C24  C  CH2   0  -0.398  -3.5331   0.3192  14.2849
 7XB  C25  C  CR6   0   0.114  -3.0841   0.8673  12.9521
 7XB  C26  C  CR16  0  -0.453  -3.4538   0.1761  11.8017
 7XB  C27  C  CR6   0   0.432  -3.0569   0.6457  10.5690
 7XB  F28  F  F     0  -0.297  -3.3904  -0.0103   9.4580
 7XB  C29  C  CR6   0   0.257  -2.2974   1.7978  10.4488
 7XB  F30  F  F     0  -0.294  -1.9112   2.2370   9.2533
 7XB  C31  C  CR6   0   0.440  -1.9439   2.4751  11.5982
 7XB  F32  F  F     0  -0.297  -1.2165   3.5859  11.4860
 7XB  C33  C  CR16  0  -0.473  -2.3245   2.0231  12.8463
 7XB  C34  C  CR6   0   0.796  -1.7019   0.5095  15.8495
 7XB  O35  O  O     0  -0.447  -1.1591  -0.4185  15.2975
 7XB  H1   H  HCH3  0   0.253  -3.7300   4.5308  13.7892
 7XB  H2   H  HCH3  0   0.261  -3.4675   6.1910  14.3225
 7XB  H3   H  HCH3  0   0.256  -2.6410   4.8622  15.1278
 7XB  H4   H  HCR6  0   0.273  -4.9955   7.1575  15.8391
 7XB  H5   H  HCH3  0   0.250  -1.9829  -2.5925  19.5614
 7XB  H6   H  HCH3  0   0.240  -0.7981  -3.2528  18.4333
 7XB  H7   H  HCH3  0   0.238  -0.2658  -2.5609  19.9704
 7XB  H8   H  HNH1  0   0.408  -1.7114  -0.5491  18.6249
 7XB  H9   H  HCH2  0   0.292   0.8555   0.7249  16.5077
 7XB  H10  H  HCH2  0   0.309   0.5223   1.3634  18.1097
 7XB  H11  H  HNH1  0   0.435  -5.0685   2.1796  14.7388
 7XB  H12  H  HCH1  0   0.205  -8.8621   6.6997  17.2845
 7XB  H13  H  HCR6  0   0.290  -7.6496   4.7205  18.1769
 7XB  H14  H  HCR6  0   0.275  -6.5887   2.7171  17.2490
 7XB  H15  H  HCH2  0   0.304  -4.6192   0.3491  14.3726
 7XB  H16  H  HCH2  0   0.323  -3.2798  -0.7370  14.3491
 7XB  H17  H  HCR6  0   0.297  -4.0412  -0.7323  11.8598
 7XB  H18  H  HCR6  0   0.293  -2.0008   2.5898  13.7089

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
 7XB  F30  C29  single    1.331  0.020  1.331
 7XB  F28  C27  single    1.333  0.020  1.333
 7XB  C29  C27  aromatic  1.385  0.020  1.385
 7XB  C29  C31  aromatic  1.380  0.020  1.380
 7XB  C27  C26  aromatic  1.378  0.020  1.378
 7XB  F32  C31  single    1.333  0.020  1.333
 7XB  C31  C33  aromatic  1.381  0.020  1.381
 7XB  C26  C25  aromatic  1.392  0.020  1.392
 7XB  C33  C25  aromatic  1.387  0.020  1.387
 7XB  C25  C24  single    1.509  0.020  1.509
 7XB  C24  N23  single    1.453  0.020  1.453
 7XB  C14  C13  single    1.497  0.020  1.497
 7XB  N23  C10  single    1.374  0.020  1.374
 7XB  N23  C34  single    1.389  0.020  1.389
 7XB  N11  C10  single    1.337  0.020  1.337
 7XB  N11  C12  single    1.422  0.020  1.422
 7XB  O35  C34  double    1.209  0.020  1.209
 7XB  C10  N09  double    1.300  0.020  1.300
 7XB  C34  N06  single    1.368  0.020  1.368
 7XB  C13  C12  aromatic  1.397  0.020  1.397
 7XB  C13  C15  aromatic  1.387  0.020  1.387
 7XB  C12  C22  aromatic  1.383  0.020  1.383
 7XB  C15  C16  aromatic  1.388  0.020  1.388
 7XB  C22  C21  aromatic  1.388  0.020  1.388
 7XB  N09  C07  single    1.350  0.020  1.350
 7XB  N06  C07  single    1.407  0.020  1.407
 7XB  N06  C05  single    1.451  0.020  1.451
 7XB  C16  C21  aromatic  1.387  0.020  1.387
 7XB  C16  O17  single    1.369  0.020  1.369
 7XB  C07  O08  double    1.213  0.020  1.213
 7XB  C05  C03  single    1.521  0.020  1.521
 7XB  O17  C18  single    1.357  0.020  1.357
 7XB  O04  C03  double    1.221  0.020  1.221
 7XB  C03  N02  single    1.337  0.020  1.337
 7XB  F20  C18  single    1.342  0.020  1.342
 7XB  C18  F19  single    1.355  0.020  1.355
 7XB  N02  C01  single    1.445  0.020  1.445
 7XB  C14  H1   single    0.970  0.020  1.090
 7XB  C14  H2   single    0.970  0.020  1.090
 7XB  C14  H3   single    0.970  0.020  1.090
 7XB  C15  H4   single    0.930  0.020  1.080
 7XB  C01  H5   single    0.970  0.020  1.090
 7XB  C01  H6   single    0.970  0.020  1.090
 7XB  C01  H7   single    0.970  0.020  1.090
 7XB  N02  H8   single    0.860  0.020  1.020
 7XB  C05  H9   single    0.970  0.020  1.090
 7XB  C05  H10  single    0.970  0.020  1.090
 7XB  N11  H11  single    0.860  0.020  1.020
 7XB  C18  H12  single    0.970  0.020  1.090
 7XB  C21  H13  single    0.930  0.020  1.080
 7XB  C22  H14  single    0.930  0.020  1.080
 7XB  C24  H15  single    0.970  0.020  1.090
 7XB  C24  H16  single    0.970  0.020  1.090
 7XB  C26  H17  single    0.930  0.020  1.080
 7XB  C33  H18  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
 7XB  N23  C10  N11  118.37  3.000
 7XB  N11  C10  N09  118.72  3.000
 7XB  N23  C10  N09  122.91  3.000
 7XB  C22  C12  N11  119.34  3.000
 7XB  C22  C12  C13  120.90  3.000
 7XB  N11  C12  C13  119.75  3.000
 7XB  C15  C13  C14  120.65  3.000
 7XB  C15  C13  C12  117.97  3.000
 7XB  C14  C13  C12  121.39  3.000
 7XB  H3   C14  H2   107.65  3.000
 7XB  H3   C14  H1   107.28  3.000
 7XB  H2   C14  H1   108.10  3.000
 7XB  H3   C14  C13  110.85  3.000
 7XB  H2   C14  C13  111.07  3.000
 7XB  H1   C14  C13  111.71  3.000
 7XB  H4   C15  C16  119.20  3.000
 7XB  H4   C15  C13  119.80  3.000
 7XB  C16  C15  C13  121.00  3.000
 7XB  H7   C01  H6   108.32  3.000
 7XB  H7   C01  H5   108.41  3.000
 7XB  H6   C01  H5   108.35  3.000
 7XB  H7   C01  N02  111.83  3.000
 7XB  H6   C01  N02  111.40  3.000
 7XB  H5   C01  N02  108.44  3.000
 7XB  H8   N02  C03  120.18  3.000
 7XB  H8   N02  C01  117.85  3.000
 7XB  C03  N02  C01  121.92  3.000
 7XB  C05  C03  O04  119.68  3.000
 7XB  O04  C03  N02  123.27  3.000
 7XB  C05  C03  N02  116.98  3.000
 7XB  H10  C05  H9   107.53  3.000
 7XB  H10  C05  N06  107.63  3.000
 7XB  H9   C05  N06  110.16  3.000
 7XB  H10  C05  C03  108.21  3.000
 7XB  H9   C05  C03  108.04  3.000
 7XB  N06  C05  C03  115.02  3.000
 7XB  C34  N06  C07  123.10  3.000
 7XB  C07  N06  C05  120.66  3.000
 7XB  C34  N06  C05  116.07  3.000
 7XB  N09  C07  O08  122.96  3.000
 7XB  O08  C07  N06  119.79  3.000
 7XB  N09  C07  N06  117.25  3.000
 7XB  C07  N09  C10  121.05  3.000
 7XB  H11  N11  C12  116.93  3.000
 7XB  H11  N11  C10  121.33  3.000
 7XB  C12  N11  C10  121.71  3.000
 7XB  C21  C16  O17  123.62  3.000
 7XB  O17  C16  C15  115.51  3.000
 7XB  C21  C16  C15  120.85  3.000
 7XB  C18  O17  C16  119.89  3.000
 7XB  H12  C18  F20  110.32  3.000
 7XB  H12  C18  F19  108.98  3.000
 7XB  F20  C18  F19  106.45  3.000
 7XB  H12  C18  O17  114.22  3.000
 7XB  F19  C18  O17  110.25  3.000
 7XB  F20  C18  O17  106.32  3.000
 7XB  H13  C21  C22  119.20  3.000
 7XB  H13  C21  C16  122.42  3.000
 7XB  C22  C21  C16  118.37  3.000
 7XB  H14  C22  C21  119.54  3.000
 7XB  H14  C22  C12  119.54  3.000
 7XB  C21  C22  C12  120.92  3.000
 7XB  C34  N23  C24  116.42  3.000
 7XB  C34  N23  C10  119.70  3.000
 7XB  C24  N23  C10  123.71  3.000
 7XB  H16  C24  H15  104.71  3.000
 7XB  H16  C24  C25  109.59  3.000
 7XB  H15  C24  C25  110.95  3.000
 7XB  H16  C24  N23  107.84  3.000
 7XB  H15  C24  N23  109.55  3.000
 7XB  C25  C24  N23  113.77  3.000
 7XB  C33  C25  C26  119.74  3.000
 7XB  C33  C25  C24  122.19  3.000
 7XB  C26  C25  C24  118.06  3.000
 7XB  H17  C26  C27  119.35  3.000
 7XB  H17  C26  C25  121.06  3.000
 7XB  C27  C26  C25  119.59  3.000
 7XB  C29  C27  F28  118.32  3.000
 7XB  C29  C27  C26  121.28  3.000
 7XB  F28  C27  C26  120.40  3.000
 7XB  C31  C29  F30  120.79  3.000
 7XB  C31  C29  C27  118.45  3.000
 7XB  F30  C29  C27  120.76  3.000
 7XB  C33  C31  F32  119.96  3.000
 7XB  C33  C31  C29  121.43  3.000
 7XB  F32  C31  C29  118.61  3.000
 7XB  H18  C33  C31  117.83  3.000
 7XB  H18  C33  C25  122.66  3.000
 7XB  C31  C33  C25  119.51  3.000
 7XB  O35  C34  N23  121.67  3.000
 7XB  O35  C34  N06  122.50  3.000
 7XB  N23  C34  N06  115.83  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
 7XB  CONST_01  C16  C15  C13  C12     0.00   0.0  0
 7XB  CONST_02  C16  C21  C22  C12     0.00   0.0  0
 7XB  CONST_03  C21  C22  C12  C13     0.00   0.0  0
 7XB  CONST_04  C21  C16  C15  C13     0.00   0.0  0
 7XB  CONST_05  C22  C12  C13  C15     0.00   0.0  0
 7XB  CONST_06  C22  C21  C16  C15     0.00   0.0  0
 7XB  CONST_07  C29  C27  C26  C25     0.00   0.0  0
 7XB  CONST_08  C29  C31  C33  C25     0.00   0.0  0
 7XB  CONST_09  C31  C29  C27  C26     0.00   0.0  0
 7XB  CONST_10  C31  C33  C25  C26     0.00   0.0  0
 7XB  CONST_11  C33  C31  C29  C27     0.00   0.0  0
 7XB  CONST_12  C33  C25  C26  C27     0.00   0.0  0
 7XB  CONST_13  N06  C34  N23  C10     0.00   0.0  0
 7XB  CONST_14  N06  C07  N09  C10     0.00   0.0  0
 7XB  CONST_15  N23  C10  N09  C07     0.00   0.0  0
 7XB  CONST_16  N23  C34  N06  C07     0.00   0.0  0
 7XB  CONST_17  C34  N23  C10  N09     0.00   0.0  0
 7XB  CONST_18  C34  N06  C07  N09     0.00   0.0  0
 7XB  CONST_19  O17  C16  C15  C13   180.00   0.0  0
 7XB  CONST_20  C22  C12  C13  C14   180.00   0.0  0
 7XB  CONST_21  C16  C15  C13  C14   180.00   0.0  0
 7XB  CONST_22  N11  C12  C13  C15   180.00   0.0  0
 7XB  CONST_23  C21  C22  C12  N11   180.00   0.0  0
 7XB  CONST_24  C22  C21  C16  O17   180.00   0.0  0
 7XB  CONST_25  C27  C26  C25  C24   180.00   0.0  0
 7XB  CONST_26  C31  C33  C25  C24   180.00   0.0  0
 7XB  CONST_27  F28  C27  C26  C25   180.00   0.0  0
 7XB  CONST_28  F32  C31  C33  C25   180.00   0.0  0
 7XB  CONST_29  F30  C29  C27  C26   180.00   0.0  0
 7XB  CONST_30  F32  C31  C29  C27   180.00   0.0  0
 7XB  CONST_31  C31  C29  C27  F28   180.00   0.0  0
 7XB  CONST_32  C33  C31  C29  F30   180.00   0.0  0
 7XB  CONST_35  N23  C10  N11  C12   180.00   0.0  0
 7XB  CONST_36  N09  C10  N11  C12     0.00   0.0  0
 7XB  CONST_37  O35  C34  N23  C10   180.00   0.0  0
 7XB  CONST_38  O08  C07  N09  C10   180.00   0.0  0
 7XB  CONST_39  N23  C34  N06  C05   180.00   0.0  0
 7XB  CONST_40  N09  C07  N06  C05   180.00   0.0  0
 7XB  CONST_41  C24  N23  C34  N06   180.00   0.0  0
 7XB  CONST_42  N11  C10  N09  C07   180.00   0.0  0
 7XB  CONST_43  O35  C34  N06  C07   180.00   0.0  0
 7XB  CONST_44  C34  N06  C07  O08   180.00   0.0  0
 7XB  CONST_45  C24  N23  C10  N09   180.00   0.0  0
 7XB  CONST_46  C34  N23  C10  N11   180.00   0.0  0
 7XB  CONST_47  H4   C15  C13  C12   180.00   0.0  0
 7XB  CONST_48  H13  C21  C22  C12   180.00   0.0  0
 7XB  CONST_49  H14  C22  C12  C13   180.00   0.0  0
 7XB  CONST_50  H13  C21  C16  C15   180.00   0.0  0
 7XB  CONST_51  H14  C22  C21  C16   180.00   0.0  0
 7XB  CONST_52  H4   C15  C16  C21   180.00   0.0  0
 7XB  CONST_53  H18  C33  C25  C26   180.00   0.0  0
 7XB  CONST_54  H17  C26  C27  C29   180.00   0.0  0
 7XB  CONST_55  H18  C33  C31  C29   180.00   0.0  0
 7XB  CONST_56  H17  C26  C25  C33   180.00   0.0  0
 7XB  CONST_57  O35  C34  N06  C05     0.00   0.0  0
 7XB  CONST_58  O08  C07  N06  C05     0.00   0.0  0
 7XB  CONST_59  C24  N23  C10  N11     0.00   0.0  0
 7XB  CONST_60  O35  C34  N23  C24     0.00   0.0  0
 7XB  CONST_63  H11  N11  C10  N09   180.00   0.0  0
 7XB  CONST_64  H11  N11  C10  N23     0.00   0.0  0
 7XB  CONST_65  C05  C03  N02  C01   180.00   0.0  0
 7XB  CONST_66  O04  C03  N02  C01     0.00   0.0  0
 7XB  CONST_67  H8   N02  C03  O04   180.00   0.0  0
 7XB  CONST_68  H8   N02  C03  C05     0.00   0.0  0
 7XB  Var_01    C25  C24  N23  C10    88.56  30.0  3
 7XB  Var_02    C26  C25  C24  N23   171.27  30.0  3
 7XB  Var_03    C33  C25  C24  N23    -8.71  30.0  3
 7XB  Var_04    C34  N23  C24  C25   -86.62  30.0  3
 7XB  Var_05    C18  O17  C16  C15   150.35  30.0  2
 7XB  Var_06    C34  N06  C05  C03   -66.98  30.0  2
 7XB  Var_07    C07  N06  C05  C03   117.69  30.0  2
 7XB  Var_08    C21  C16  O17  C18   -30.90  30.0  2
 7XB  Var_09    H15  C24  N23  C10   -36.26  30.0  3
 7XB  Var_10    H16  C24  N23  C10  -149.66  30.0  3
 7XB  Var_11    H1   C14  C13  C12    49.10  30.0  2
 7XB  Var_12    H2   C14  C13  C12   169.87  30.0  2
 7XB  Var_13    H3   C14  C13  C12   -70.49  30.0  2
 7XB  Var_14    H1   C14  C13  C15  -130.81  30.0  2
 7XB  Var_15    H2   C14  C13  C15   -10.04  30.0  2
 7XB  Var_16    H3   C14  C13  C15   109.60  30.0  2
 7XB  Var_17    H9   C05  N06  C07  -119.94  30.0  3
 7XB  Var_18    H10  C05  N06  C07    -2.99  30.0  3
 7XB  Var_19    H15  C24  C25  C26   -64.67  30.0  2
 7XB  Var_20    H16  C24  C25  C26    50.47  30.0  2
 7XB  Var_21    H15  C24  C25  C33   115.36  30.0  2
 7XB  Var_22    H16  C24  C25  C33  -129.51  30.0  2
 7XB  Var_23    H15  C24  N23  C34   148.56  30.0  3
 7XB  Var_24    H16  C24  N23  C34    35.16  30.0  3
 7XB  Var_25    H9   C05  N06  C34    55.39  30.0  3
 7XB  Var_26    H10  C05  N06  C34   172.34  30.0  3
 7XB  Var_27    N06  C05  C03  N02   -30.24  30.0  2
 7XB  Var_28    N06  C05  C03  O04   152.67  30.0  2
 7XB  Var_29    F20  C18  O17  C16  -154.09  30.0  3
 7XB  Var_30    F19  C18  O17  C16    90.91  30.0  3
 7XB  Var_31    H12  C18  O17  C16   -32.19  30.0  3
 7XB  Var_32    H9   C05  C03  N02  -153.74  30.0  2
 7XB  Var_33    H10  C05  C03  N02    90.12  30.0  2
 7XB  Var_34    H5   C01  N02  C03  -177.58  30.0  3
 7XB  Var_35    H6   C01  N02  C03   -58.44  30.0  3
 7XB  Var_36    H7   C01  N02  C03    62.94  30.0  3
 7XB  Var_37    H9   C05  C03  O04    29.17  30.0  2
 7XB  Var_38    H10  C05  C03  O04   -86.98  30.0  2

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
 7XB  plan-1  C12  0.020
 7XB  plan-1  C13  0.020
 7XB  plan-1  C14  0.020
 7XB  plan-1  C15  0.020
 7XB  plan-1  N11  0.020
 7XB  plan-1  C16  0.020
 7XB  plan-1  O17  0.020
 7XB  plan-1  C21  0.020
 7XB  plan-1  C22  0.020
 7XB  plan-1  H4   0.020
 7XB  plan-1  H13  0.020
 7XB  plan-1  H14  0.020
 7XB  plan-2  C24  0.020
 7XB  plan-2  C25  0.020
 7XB  plan-2  C26  0.020
 7XB  plan-2  C27  0.020
 7XB  plan-2  F28  0.020
 7XB  plan-2  C29  0.020
 7XB  plan-2  F30  0.020
 7XB  plan-2  C31  0.020
 7XB  plan-2  F32  0.020
 7XB  plan-2  C33  0.020
 7XB  plan-2  H17  0.020
 7XB  plan-2  H18  0.020
 7XB  plan-3  C10  0.020
 7XB  plan-3  C12  0.020
 7XB  plan-3  C05  0.020
 7XB  plan-3  N06  0.020
 7XB  plan-3  C07  0.020
 7XB  plan-3  O08  0.020
 7XB  plan-3  N09  0.020
 7XB  plan-3  N11  0.020
 7XB  plan-3  N23  0.020
 7XB  plan-3  C24  0.020
 7XB  plan-3  C34  0.020
 7XB  plan-3  O35  0.020
 7XB  plan-3  H11  0.020
 7XB  plan-4  C01  0.020
 7XB  plan-4  N02  0.020
 7XB  plan-4  C03  0.020
 7XB  plan-4  O04  0.020
 7XB  plan-4  C05  0.020
 7XB  plan-4  H8   0.020

