# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:59:30 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
#
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
 5B4  5B4  N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide  ligand  57  37  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5B4
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
 5B4  C1   C  CR6   0   0.525   1.0251  -1.6048  -0.5305
 5B4  C2   C  CR6   0   0.156   1.6816  -1.6596   0.6894
 5B4  C3   C  CR16  0  -0.464   0.9390  -1.7931   1.8488
 5B4  C4   C  CR6   0   0.504  -0.4323  -1.8937   1.7529
 5B4  C5   C  CR6   0   0.220  -1.1037  -1.8398   0.5363
 5B4  O9   O  O2    0  -0.494   3.0446  -1.6269   0.7415
 5B4  C10  C  CR6   0   0.468   3.6800  -0.4358   0.6119
 5B4  C11  C  CR16  0  -0.437   5.0622  -0.4798   0.5168
 5B4  C12  C  CR6   0   0.223   5.7618   0.7175   0.4011
 5B4  C14  C  CR16  0  -0.076   3.8271   1.9207   0.4706
 5B4  C16  C  CR5   0  -0.157   7.2139   0.7314   0.2934
 5B4  C15  C  CR16  0  -0.410   3.0314   0.7916   0.5899
 5B4  C34  C  CR6   0   0.516  -5.9100   3.8001   0.3299
 5B4  C33  C  CR16  0  -0.405  -6.9096   2.8489   0.3158
 5B4  C32  C  CR16  0  -0.277  -6.5783   1.5139   0.1310
 5B4  C35  C  CR16  0  -0.402  -4.5823   3.4591   0.1624
 5B4  C36  C  CR16  0  -0.316  -4.2564   2.1243  -0.0084
 5B4  C31  C  CR6   0   0.357  -5.2449   1.1413  -0.0259
 5B4  N30  N  NH1   0  -0.752  -4.8314  -0.1841  -0.2428
 5B4  C26  C  C     0   0.567  -5.4099  -1.3119   0.2380
 5B4  O27  O  O     0  -0.456  -6.4523  -1.3137   0.8654
 5B4  C25  C  CT    0  -0.328  -4.7118  -2.5960  -0.1239
 5B4  C29  C  CH2   0  -0.446  -5.5627  -3.5635  -0.9150
 5B4  C28  C  CH2   0  -0.443  -5.2588  -3.8645   0.5000
 5B4  C23  C  C     0   0.535  -3.2315  -2.6329  -0.3775
 5B4  O24  O  O     0  -0.430  -2.7271  -3.2794  -1.2705
 5B4  N22  N  NH1   0  -0.751  -2.4995  -1.9097   0.5206
 5B4  C6   C  CR16  0  -0.461  -0.3470  -1.6836  -0.6217
 5B4  F7   F  F     0  -0.297   1.7514  -1.4492  -1.6408
 5B4  F8   F  F     0  -0.302  -1.1525  -2.0382   2.8725
 5B4  N13  N  N     0  -0.448   5.1465   1.9042   0.3777
 5B4  C20  C  CR15  0   0.055   8.0210   1.8449   0.1434
 5B4  N19  N  NR5   0  -0.264   9.2835   1.4054   0.0822
 5B4  C21  C  CH3   0  -0.506  10.4803   2.1948  -0.0861
 5B4  N18  N  N     0  -0.276   9.3685   0.0802   0.1815
 5B4  C17  C  CR15  0  -0.103   8.1273  -0.3419   0.3097
 5B4  H1   H  HCR6  0   0.315   1.4266  -1.8391   2.8142
 5B4  H2   H  HCR6  0   0.275   5.5755  -1.4323   0.5308
 5B4  H3   H  HCR6  0   0.268   3.3552   2.8970   0.4521
 5B4  H4   H  HCR6  0   0.289   1.9583   0.8938   0.6698
 5B4  H5   H  HCR6  0   0.284  -7.9445   3.1395   0.4387
 5B4  H6   H  HCR6  0   0.283  -7.3689   0.7818   0.0994
 5B4  H7   H  HCR6  0   0.286  -3.8103   4.2167   0.1731
 5B4  H8   H  HCR6  0   0.276  -3.2160   1.8476  -0.1298
 5B4  H9   H  HNH1  0   0.416  -3.9610  -0.2752  -0.7426
 5B4  H10  H  HCH2  0   0.281  -6.5604  -3.2295  -1.1661
 5B4  H11  H  HCH2  0   0.277  -5.0639  -4.1285  -1.6905
 5B4  H12  H  HCH2  0   0.281  -4.5370  -4.6419   0.7148
 5B4  H13  H  HCH2  0   0.279  -6.0341  -3.7415   1.2432
 5B4  H14  H  HNH1  0   0.425  -2.9746  -1.5666   1.3428
 5B4  H15  H  HCR6  0   0.311  -0.8166  -1.6074  -1.5915
 5B4  H16  H  HCR5  0   0.294   7.7766   2.8920   0.0772
 5B4  H17  H  HCH3  0   0.263  11.1563   2.0377   0.7514
 5B4  H18  H  HCH3  0   0.263  10.9849   1.9229  -1.0110
 5B4  H19  H  HCH3  0   0.260  10.2068   3.2448  -0.1280
 5B4  H20  H  HCR5  0   0.260   7.9263  -1.3982   0.4098
 5B4  F37  F  F     0  -0.316  -6.2361   5.0910   0.5065

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
 5B4  C35  C36  aromatic  1.385  0.020  1.385
 5B4  C35  C34  aromatic  1.381  0.020  1.381
 5B4  F37  C34  single    1.343  0.020  1.343
 5B4  C36  C31  aromatic  1.394  0.020  1.394
 5B4  C34  C33  aromatic  1.380  0.020  1.380
 5B4  C31  N30  single    1.405  0.020  1.405
 5B4  C31  C32  aromatic  1.393  0.020  1.393
 5B4  C33  C32  aromatic  1.388  0.020  1.388
 5B4  N30  C26  single    1.356  0.020  1.356
 5B4  C28  C25  single    1.516  0.020  1.516
 5B4  C28  C29  single    1.478  0.020  1.478
 5B4  C26  C25  single    1.506  0.020  1.506
 5B4  C26  O27  double    1.217  0.020  1.217
 5B4  C25  C29  single    1.512  0.020  1.512
 5B4  C25  C23  single    1.502  0.020  1.502
 5B4  C23  N22  single    1.366  0.020  1.366
 5B4  C23  O24  double    1.212  0.020  1.212
 5B4  N22  C5   single    1.398  0.020  1.398
 5B4  F8   C4   single    1.339  0.020  1.339
 5B4  C5   C4   aromatic  1.391  0.020  1.391
 5B4  C5   C6   aromatic  1.392  0.020  1.392
 5B4  C4   C3   aromatic  1.378  0.020  1.378
 5B4  C6   C1   aromatic  1.377  0.020  1.377
 5B4  C3   C2   aromatic  1.383  0.020  1.383
 5B4  C1   C2   aromatic  1.386  0.020  1.386
 5B4  C1   F7   single    1.336  0.020  1.336
 5B4  C2   O9   single    1.364  0.020  1.364
 5B4  O9   C10  single    1.356  0.020  1.356
 5B4  C10  C11  aromatic  1.386  0.020  1.386
 5B4  C10  C15  aromatic  1.388  0.020  1.388
 5B4  C11  C12  aromatic  1.391  0.020  1.391
 5B4  C15  C14  aromatic  1.386  0.020  1.386
 5B4  C17  N18  aromatic  1.317  0.020  1.317
 5B4  C17  C16  aromatic  1.409  0.020  1.409
 5B4  C12  C16  single    1.456  0.020  1.456
 5B4  C12  N13  aromatic  1.337  0.020  1.337
 5B4  N18  N19  aromatic  1.332  0.020  1.332
 5B4  C14  N13  aromatic  1.323  0.020  1.323
 5B4  C16  C20  aromatic  1.383  0.020  1.383
 5B4  N19  C20  aromatic  1.338  0.020  1.338
 5B4  N19  C21  single    1.443  0.020  1.443
 5B4  C3   H1   single    0.930  0.020  1.080
 5B4  C11  H2   single    0.930  0.020  1.080
 5B4  C14  H3   single    0.930  0.020  1.080
 5B4  C15  H4   single    0.930  0.020  1.080
 5B4  C33  H5   single    0.930  0.020  1.080
 5B4  C32  H6   single    0.930  0.020  1.080
 5B4  C35  H7   single    0.930  0.020  1.080
 5B4  C36  H8   single    0.930  0.020  1.080
 5B4  N30  H9   single    0.860  0.020  1.020
 5B4  C29  H10  single    0.970  0.020  1.090
 5B4  C29  H11  single    0.970  0.020  1.090
 5B4  C28  H12  single    0.970  0.020  1.090
 5B4  C28  H13  single    0.970  0.020  1.090
 5B4  N22  H14  single    0.860  0.020  1.020
 5B4  C6   H15  single    0.930  0.020  1.080
 5B4  C20  H16  single    0.930  0.020  1.080
 5B4  C21  H17  single    0.970  0.020  1.090
 5B4  C21  H18  single    0.970  0.020  1.090
 5B4  C21  H19  single    0.970  0.020  1.090
 5B4  C17  H20  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
 5B4  F7   C1   C6   119.56  3.000
 5B4  F7   C1   C2   118.59  3.000
 5B4  C6   C1   C2   121.85  3.000
 5B4  O9   C2   C3   120.43  3.000
 5B4  O9   C2   C1   120.38  3.000
 5B4  C3   C2   C1   119.15  3.000
 5B4  H1   C3   C4   120.47  3.000
 5B4  H1   C3   C2   120.65  3.000
 5B4  C4   C3   C2   118.87  3.000
 5B4  F8   C4   C5   118.43  3.000
 5B4  C5   C4   C3   122.57  3.000
 5B4  F8   C4   C3   119.00  3.000
 5B4  C6   C5   N22  122.62  3.000
 5B4  C6   C5   C4   118.01  3.000
 5B4  N22  C5   C4   119.34  3.000
 5B4  C10  O9   C2   119.04  3.000
 5B4  C15  C10  C11  119.53  3.000
 5B4  C15  C10  O9   123.99  3.000
 5B4  C11  C10  O9   116.48  3.000
 5B4  H2   C11  C12  121.33  3.000
 5B4  H2   C11  C10  120.00  3.000
 5B4  C12  C11  C10  118.67  3.000
 5B4  N13  C12  C16  116.69  3.000
 5B4  N13  C12  C11  122.27  3.000
 5B4  C16  C12  C11  121.04  3.000
 5B4  H3   C14  N13  116.36  3.000
 5B4  H3   C14  C15  119.00  3.000
 5B4  N13  C14  C15  124.63  3.000
 5B4  C17  C16  C20  103.66  3.000
 5B4  C20  C16  C12  126.69  3.000
 5B4  C17  C16  C12  129.65  3.000
 5B4  H4   C15  C14  119.94  3.000
 5B4  H4   C15  C10  123.11  3.000
 5B4  C14  C15  C10  116.95  3.000
 5B4  C35  C34  C33  121.67  3.000
 5B4  C33  C34  F37  119.21  3.000
 5B4  C35  C34  F37  119.12  3.000
 5B4  H5   C33  C32  120.12  3.000
 5B4  H5   C33  C34  120.44  3.000
 5B4  C32  C33  C34  119.44  3.000
 5B4  H6   C32  C31  121.13  3.000
 5B4  H6   C32  C33  118.83  3.000
 5B4  C31  C32  C33  120.04  3.000
 5B4  H7   C35  C36  120.56  3.000
 5B4  H7   C35  C34  120.80  3.000
 5B4  C36  C35  C34  118.64  3.000
 5B4  H8   C36  C31  119.96  3.000
 5B4  H8   C36  C35  119.08  3.000
 5B4  C31  C36  C35  120.96  3.000
 5B4  N30  C31  C36  117.27  3.000
 5B4  N30  C31  C32  123.45  3.000
 5B4  C36  C31  C32  119.25  3.000
 5B4  H9   N30  C26  117.99  3.000
 5B4  H9   N30  C31  114.58  3.000
 5B4  C26  N30  C31  127.18  3.000
 5B4  C25  C26  O27  121.33  3.000
 5B4  O27  C26  N30  123.35  3.000
 5B4  C25  C26  N30  115.24  3.000
 5B4  C23  C25  C28  113.86  3.000
 5B4  C23  C25  C29  116.78  3.000
 5B4  C28  C25  C29   58.45  3.000
 5B4  C23  C25  C26  121.22  3.000
 5B4  C29  C25  C26  114.24  3.000
 5B4  C28  C25  C26  116.58  3.000
 5B4  H11  C29  H10  114.85  3.000
 5B4  H11  C29  C28  119.03  3.000
 5B4  H10  C29  C28  118.34  3.000
 5B4  H11  C29  C25  116.74  3.000
 5B4  H10  C29  C25  116.30  3.000
 5B4  C28  C29  C25   60.91  3.000
 5B4  H13  C28  H12  115.06  3.000
 5B4  H13  C28  C29  119.17  3.000
 5B4  H12  C28  C29  118.25  3.000
 5B4  H13  C28  C25  116.53  3.000
 5B4  H12  C28  C25  116.24  3.000
 5B4  C29  C28  C25   60.65  3.000
 5B4  N22  C23  O24  122.94  3.000
 5B4  O24  C23  C25  123.19  3.000
 5B4  N22  C23  C25  113.83  3.000
 5B4  H14  N22  C23  117.60  3.000
 5B4  H14  N22  C5   116.34  3.000
 5B4  C23  N22  C5   124.69  3.000
 5B4  H15  C6   C5   121.23  3.000
 5B4  H15  C6   C1   119.24  3.000
 5B4  C5   C6   C1   119.53  3.000
 5B4  C14  N13  C12  117.96  3.000
 5B4  H16  C20  N19  122.03  3.000
 5B4  H16  C20  C16  131.05  3.000
 5B4  N19  C20  C16  106.92  3.000
 5B4  N18  N19  C21  120.00  3.000
 5B4  C21  N19  C20  127.44  3.000
 5B4  N18  N19  C20  112.55  3.000
 5B4  H19  C21  H18  109.01  3.000
 5B4  H19  C21  H17  109.02  3.000
 5B4  H18  C21  H17  109.29  3.000
 5B4  H19  C21  N19  108.93  3.000
 5B4  H18  C21  N19  110.30  3.000
 5B4  H17  C21  N19  110.27  3.000
 5B4  C17  N18  N19  105.43  3.000
 5B4  H20  C17  N18  119.86  3.000
 5B4  H20  C17  C16  128.71  3.000
 5B4  N18  C17  C16  111.43  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
 5B4  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 5B4  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 5B4  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 5B4  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 5B4  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 5B4  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 5B4  CONST_07  C16  C12  C11  C10   180.00   0.0  0
 5B4  CONST_08  N13  C12  C11  C10     0.00   0.0  0
 5B4  CONST_09  N13  C14  C15  C10     0.00   0.0  0
 5B4  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 5B4  CONST_11  C17  C16  C12  C11     0.00   0.0  0
 5B4  CONST_12  C20  C16  C12  C11   180.00   0.0  0
 5B4  CONST_13  C14  N13  C12  C11     0.00   0.0  0
 5B4  CONST_14  C15  C10  C11  C12     0.00   0.0  0
 5B4  CONST_15  N18  C17  C16  C12   180.00   0.0  0
 5B4  CONST_16  N19  C20  C16  C12   180.00   0.0  0
 5B4  CONST_17  C15  C14  N13  C12     0.00   0.0  0
 5B4  CONST_18  C16  C12  N13  C14   180.00   0.0  0
 5B4  CONST_19  N19  N18  C17  C16     0.00   0.0  0
 5B4  CONST_20  N18  N19  C20  C16     0.00   0.0  0
 5B4  CONST_21  C31  C36  C35  C34     0.00   0.0  0
 5B4  CONST_22  C31  C32  C33  C34     0.00   0.0  0
 5B4  CONST_23  C36  C35  C34  C33     0.00   0.0  0
 5B4  CONST_24  C36  C31  C32  C33     0.00   0.0  0
 5B4  CONST_25  C35  C36  C31  C32     0.00   0.0  0
 5B4  CONST_26  C35  C34  C33  C32     0.00   0.0  0
 5B4  CONST_27  C17  C16  C12  N13   180.00   0.0  0
 5B4  CONST_28  C20  C16  C12  N13     0.00   0.0  0
 5B4  CONST_29  N18  C17  C16  C20     0.00   0.0  0
 5B4  CONST_30  C17  N18  N19  C20     0.00   0.0  0
 5B4  CONST_31  C17  C16  C20  N19     0.00   0.0  0
 5B4  CONST_32  N22  C5   C6   C1    180.00   0.0  0
 5B4  CONST_33  F8   C4   C3   C2    180.00   0.0  0
 5B4  CONST_34  N22  C5   C4   C3    180.00   0.0  0
 5B4  CONST_35  F7   C1   C2   C3    180.00   0.0  0
 5B4  CONST_36  O9   C2   C3   C4    180.00   0.0  0
 5B4  CONST_37  F7   C1   C6   C5    180.00   0.0  0
 5B4  CONST_38  C6   C1   C2   O9    180.00   0.0  0
 5B4  CONST_39  C12  C11  C10  O9    180.00   0.0  0
 5B4  CONST_40  C14  C15  C10  O9    180.00   0.0  0
 5B4  CONST_41  C21  N19  C20  C16   180.00   0.0  0
 5B4  CONST_42  C36  C35  C34  F37   180.00   0.0  0
 5B4  CONST_43  C32  C33  C34  F37   180.00   0.0  0
 5B4  CONST_44  N30  C31  C32  C33   180.00   0.0  0
 5B4  CONST_45  N30  C31  C36  C35   180.00   0.0  0
 5B4  CONST_46  F8   C4   C5   C6    180.00   0.0  0
 5B4  CONST_47  C17  N18  N19  C21   180.00   0.0  0
 5B4  CONST_48  H1   C3   C2   C1    180.00   0.0  0
 5B4  CONST_49  H15  C6   C1   C2    180.00   0.0  0
 5B4  CONST_50  H3   C14  C15  C10   180.00   0.0  0
 5B4  CONST_51  H4   C15  C10  C11   180.00   0.0  0
 5B4  CONST_52  H20  C17  C16  C12     0.00   0.0  0
 5B4  CONST_53  H16  C20  C16  C12     0.00   0.0  0
 5B4  CONST_54  H2   C11  C12  C16     0.00   0.0  0
 5B4  CONST_55  H8   C36  C35  C34   180.00   0.0  0
 5B4  CONST_56  H6   C32  C33  C34   180.00   0.0  0
 5B4  CONST_57  H7   C35  C34  C33   180.00   0.0  0
 5B4  CONST_58  H5   C33  C34  C35   180.00   0.0  0
 5B4  CONST_59  C25  C23  N22  C5    180.00   0.0  0
 5B4  CONST_60  C25  C26  N30  C31   180.00   0.0  0
 5B4  CONST_67  O24  C23  N22  C5      0.00   0.0  0
 5B4  CONST_68  O27  C26  N30  C31     0.00   0.0  0
 5B4  Var_01    C11  C10  O9   C2   -172.75  30.0  2
 5B4  Var_02    C29  C28  C25  C26   103.39  30.0  1
 5B4  Var_03    H10  C29  C28  C25  -106.02  30.0  1
 5B4  Var_04    C28  C25  C26  N30   174.65  30.0  3
 5B4  Var_05    N22  C23  C25  C29  -169.31  30.0  3
 5B4  Var_06    H17  C21  N19  C20   121.38  30.0  2

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
 5B4  chir_01  C25  C26  C29  C23  both

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
 5B4  plan-1  C12  0.020
 5B4  plan-1  C16  0.020
 5B4  plan-1  C20  0.020
 5B4  plan-1  N19  0.020
 5B4  plan-1  C21  0.020
 5B4  plan-1  N18  0.020
 5B4  plan-1  C17  0.020
 5B4  plan-1  H16  0.020
 5B4  plan-1  H20  0.020
 5B4  plan-2  C1   0.020
 5B4  plan-2  C2   0.020
 5B4  plan-2  C3   0.020
 5B4  plan-2  C4   0.020
 5B4  plan-2  C5   0.020
 5B4  plan-2  O9   0.020
 5B4  plan-2  N22  0.020
 5B4  plan-2  C6   0.020
 5B4  plan-2  F7   0.020
 5B4  plan-2  F8   0.020
 5B4  plan-2  H1   0.020
 5B4  plan-2  H15  0.020
 5B4  plan-3  O9   0.020
 5B4  plan-3  C10  0.020
 5B4  plan-3  C11  0.020
 5B4  plan-3  C12  0.020
 5B4  plan-3  C14  0.020
 5B4  plan-3  C16  0.020
 5B4  plan-3  C15  0.020
 5B4  plan-3  N13  0.020
 5B4  plan-3  H2   0.020
 5B4  plan-3  H3   0.020
 5B4  plan-3  H4   0.020
 5B4  plan-4  C34  0.020
 5B4  plan-4  C33  0.020
 5B4  plan-4  C32  0.020
 5B4  plan-4  C35  0.020
 5B4  plan-4  C36  0.020
 5B4  plan-4  C31  0.020
 5B4  plan-4  N30  0.020
 5B4  plan-4  H5   0.020
 5B4  plan-4  H6   0.020
 5B4  plan-4  H7   0.020
 5B4  plan-4  H8   0.020
 5B4  plan-4  F37  0.020
 5B4  plan-5  C5   0.020
 5B4  plan-5  C25  0.020
 5B4  plan-5  C23  0.020
 5B4  plan-5  O24  0.020
 5B4  plan-5  N22  0.020
 5B4  plan-5  H14  0.020
 5B4  plan-6  C31  0.020
 5B4  plan-6  N30  0.020
 5B4  plan-6  C26  0.020
 5B4  plan-6  O27  0.020
 5B4  plan-6  C25  0.020
 5B4  plan-6  H9   0.020

