# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:10:42 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc5)nc4c3)cc2)C(F)(F)F
#
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
 B6E  B6E  ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide  ligand  56  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6E
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
 B6E  C1   C  CR15  0  -0.288   11.1386  -1.7071   0.2254
 B6E  C2   C  CR5   0   0.224    9.8990  -1.4667  -0.2801
 B6E  C3   C  C     0   0.517    8.8321  -0.6063   0.2198
 B6E  C4   C  CR5   0   0.687    6.5689   0.1603  -0.2727
 B6E  C5   C  CR56  0   0.163    4.6294   0.9857  -0.4715
 B6E  C6   C  CR16  0  -0.386    3.3477   1.3488  -0.8787
 B6E  C7   C  CR6   0   0.301    2.6626   2.2473  -0.0827
 B6E  F1   F  F     0  -0.323   -8.5629  -0.4450  -2.8287
 B6E  C8   C  CR16  0  -0.311    3.2052   2.7751   1.0941
 B6E  C9   C  CR16  0  -0.282    4.4779   2.4173   1.5080
 B6E  C10  C  CR56  0   0.357    5.1708   1.5218   0.7086
 B6E  O1   O  O     0  -0.498   -4.4452   0.3464  -0.4259
 B6E  C11  C  CR6   0   0.358    0.3124   2.0668   0.0367
 B6E  C12  C  CR16  0  -0.319   -0.9160   2.6129  -0.3248
 B6E  C13  C  CR16  0  -0.257   -2.0937   2.0646   0.1492
 B6E  C14  C  CR6   0   0.342   -2.0648   0.9456   0.9800
 B6E  C15  C  CR16  0  -0.288   -0.8345   0.4077   1.3353
 B6E  F2   F  F     0  -0.311  -10.4177  -0.4955  -1.7423
 B6E  C16  C  CR16  0  -0.329    0.3532   0.9646   0.8799
 B6E  O2   O  O     0  -0.453    8.9704   0.0346   1.2482
 B6E  C17  C  C     0   0.751   -4.3391   0.0798   0.7565
 B6E  C18  C  CR6   0   0.238   -6.5292  -1.0022   0.9519
 B6E  C19  C  CR16  0  -0.279   -7.2345  -0.3486  -0.0534
 B6E  C20  C  CR6   0  -0.182   -8.4364  -0.8672  -0.5218
 B6E  O3   O  O     0  -0.400    9.7180  -2.1709  -1.4192
 B6E  C21  C  CR16  0  -0.241   -8.9675  -2.0324   0.0119
 B6E  C22  C  CR16  0  -0.342   -8.2889  -2.6803   1.0322
 B6E  C23  C  CR6   0   0.535   -7.0921  -2.1660   1.4751
 B6E  C24  C  CT    0   1.036   -9.1279  -0.1604  -1.6448
 B6E  C25  C  CR15  0   0.051   10.8439  -2.8638  -1.6446
 B6E  F3   F  F     0  -0.309   -9.0760   1.1711  -1.5102
 B6E  N    N  NH1   0  -0.746    7.6973  -0.5758  -0.5364
 B6E  C    C  CR15  0  -0.304   11.7553  -2.6211  -0.6682
 B6E  O    O  O2    0  -0.508    1.4159   2.6706  -0.4840
 B6E  F    F  F     0  -0.310   -6.4354  -2.7954   2.4589
 B6E  N1   N  N     0  -0.479    5.5298   0.1353  -1.0626
 B6E  N2   N  NR15  0  -0.718    6.4236   0.9664   0.8037
 B6E  N3   N  NH1   0  -0.778   -3.2390   0.3773   1.5049
 B6E  N4   N  NH1   0  -0.781   -5.3298  -0.5384   1.4826
 B6E  H2   H  HCR5  0   0.262   11.5584  -1.2820   1.1222
 B6E  H4   H  HCR6  0   0.252    2.9081   0.9514  -1.7847
 B6E  H5   H  HCR6  0   0.253    2.6234   3.4753   1.6795
 B6E  H6   H  HCR6  0   0.245    4.9048   2.8255   2.4140
 B6E  H7   H  HCR6  0   0.253   -0.9478   3.4806  -0.9717
 B6E  H8   H  HCR6  0   0.256   -3.0328   2.5252  -0.1205
 B6E  H9   H  HCR6  0   0.240   -0.7932  -0.4624   1.9792
 B6E  H10  H  HCR6  0   0.266    1.2920   0.5189   1.1797
 B6E  H13  H  HCR6  0   0.262   -6.8434   0.5726  -0.4570
 B6E  H14  H  HCR6  0   0.240   -9.9016  -2.4452  -0.3412
 B6E  H15  H  HCR6  0   0.266   -8.6813  -3.5864   1.4736
 B6E  H16  H  HCR5  0   0.256   10.8629  -3.4831  -2.5266
 B6E  H3   H  HNH1  0   0.417    7.6443  -1.1260  -1.3825
 B6E  H1   H  HCR5  0   0.246   12.7440  -3.0426  -0.5966
 B6E  H    H  HNR5  0   0.406    7.1173   1.1203   1.5191
 B6E  H11  H  HNH1  0   0.365   -3.1656  -0.0153   2.4309
 B6E  H12  H  HNH1  0   0.372   -5.1139  -0.8326   2.4228

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
 B6E  F    C23  single    1.340  0.020  1.340
 B6E  C23  C22  aromatic  1.376  0.020  1.376
 B6E  C23  C18  aromatic  1.395  0.020  1.395
 B6E  C22  C21  aromatic  1.386  0.020  1.386
 B6E  N4   C18  single    1.391  0.020  1.391
 B6E  N4   C17  single    1.375  0.020  1.375
 B6E  C13  C12  aromatic  1.383  0.020  1.383
 B6E  C13  C14  aromatic  1.394  0.020  1.394
 B6E  C18  C19  aromatic  1.391  0.020  1.391
 B6E  N3   C17  single    1.363  0.020  1.363
 B6E  N3   C14  single    1.406  0.020  1.406
 B6E  C12  C11  aromatic  1.392  0.020  1.392
 B6E  C21  C20  aromatic  1.387  0.020  1.387
 B6E  C17  O1   double    1.217  0.020  1.217
 B6E  C14  C15  aromatic  1.389  0.020  1.389
 B6E  C19  C20  aromatic  1.390  0.020  1.390
 B6E  C11  O    single    1.361  0.020  1.361
 B6E  C11  C16  aromatic  1.388  0.020  1.388
 B6E  C20  C24  single    1.496  0.020  1.496
 B6E  O    C7   single    1.376  0.020  1.376
 B6E  C15  C16  aromatic  1.389  0.020  1.389
 B6E  F3   C24  single    1.339  0.020  1.339
 B6E  C24  F1   single    1.342  0.020  1.342
 B6E  C24  F2   single    1.336  0.020  1.336
 B6E  C6   C7   aromatic  1.382  0.020  1.382
 B6E  C6   C5   aromatic  1.393  0.020  1.393
 B6E  C7   C8   aromatic  1.399  0.020  1.399
 B6E  C8   C9   aromatic  1.385  0.020  1.385
 B6E  C5   N1   aromatic  1.372  0.020  1.372
 B6E  C5   C10  aromatic  1.405  0.020  1.405
 B6E  N1   C4   aromatic  1.306  0.020  1.306
 B6E  O2   C3   double    1.220  0.020  1.220
 B6E  C10  C9   aromatic  1.386  0.020  1.386
 B6E  C10  N2   aromatic  1.374  0.020  1.374
 B6E  C4   N2   aromatic  1.353  0.020  1.353
 B6E  C4   N    single    1.373  0.020  1.373
 B6E  C3   N    single    1.364  0.020  1.364
 B6E  C3   C2   single    1.459  0.020  1.459
 B6E  C1   C2   aromatic  1.360  0.020  1.360
 B6E  C1   C    aromatic  1.419  0.020  1.419
 B6E  C2   O3   aromatic  1.351  0.020  1.351
 B6E  C    C25  aromatic  1.358  0.020  1.358
 B6E  O3   C25  aromatic  1.341  0.020  1.341
 B6E  C1   H2   single    0.930  0.020  1.080
 B6E  C6   H4   single    0.930  0.020  1.080
 B6E  C8   H5   single    0.930  0.020  1.080
 B6E  C9   H6   single    0.930  0.020  1.080
 B6E  C12  H7   single    0.930  0.020  1.080
 B6E  C13  H8   single    0.930  0.020  1.080
 B6E  C15  H9   single    0.930  0.020  1.080
 B6E  C16  H10  single    0.930  0.020  1.080
 B6E  C19  H13  single    0.930  0.020  1.080
 B6E  C21  H14  single    0.930  0.020  1.080
 B6E  C22  H15  single    0.930  0.020  1.080
 B6E  C25  H16  single    0.930  0.020  1.080
 B6E  N    H3   single    0.860  0.020  1.020
 B6E  C    H1   single    0.930  0.020  1.080
 B6E  N2   H    single    0.860  0.020  1.020
 B6E  N3   H11  single    0.860  0.020  1.020
 B6E  N4   H12  single    0.860  0.020  1.020

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
 B6E  H2   C1   C    127.50  3.000
 B6E  H2   C1   C2   126.48  3.000
 B6E  C    C1   C2   106.01  3.000
 B6E  O3   C2   C3   119.88  3.000
 B6E  O3   C2   C1   110.08  3.000
 B6E  C3   C2   C1   130.05  3.000
 B6E  N    C3   O2   123.37  3.000
 B6E  N    C3   C2   115.58  3.000
 B6E  O2   C3   C2   121.06  3.000
 B6E  N2   C4   N1   114.04  3.000
 B6E  N2   C4   N    124.10  3.000
 B6E  N1   C4   N    121.85  3.000
 B6E  N1   C5   C10  110.21  3.000
 B6E  C10  C5   C6   120.05  3.000
 B6E  N1   C5   C6   129.73  3.000
 B6E  H4   C6   C7   121.28  3.000
 B6E  H4   C6   C5   121.51  3.000
 B6E  C7   C6   C5   117.20  3.000
 B6E  O    C7   C8   118.71  3.000
 B6E  C8   C7   C6   122.50  3.000
 B6E  O    C7   C6   118.75  3.000
 B6E  H5   C8   C9   119.95  3.000
 B6E  H5   C8   C7   119.38  3.000
 B6E  C9   C8   C7   120.67  3.000
 B6E  H6   C9   C10  121.99  3.000
 B6E  H6   C9   C8   121.02  3.000
 B6E  C10  C9   C8   116.99  3.000
 B6E  N2   C10  C9   132.63  3.000
 B6E  N2   C10  C5   104.79  3.000
 B6E  C9   C10  C5   122.58  3.000
 B6E  O    C11  C16  124.09  3.000
 B6E  C16  C11  C12  119.68  3.000
 B6E  O    C11  C12  116.23  3.000
 B6E  H7   C12  C13  119.84  3.000
 B6E  H7   C12  C11  119.70  3.000
 B6E  C13  C12  C11  120.46  3.000
 B6E  H8   C13  C14  120.61  3.000
 B6E  H8   C13  C12  119.06  3.000
 B6E  C14  C13  C12  120.33  3.000
 B6E  N3   C14  C15  119.18  3.000
 B6E  C15  C14  C13  118.80  3.000
 B6E  N3   C14  C13  121.98  3.000
 B6E  H9   C15  C16  118.98  3.000
 B6E  H9   C15  C14  119.80  3.000
 B6E  C16  C15  C14  121.22  3.000
 B6E  H10  C16  C15  119.09  3.000
 B6E  H10  C16  C11  121.40  3.000
 B6E  C15  C16  C11  119.50  3.000
 B6E  N4   C17  N3   112.93  3.000
 B6E  N3   C17  O1   123.78  3.000
 B6E  N4   C17  O1   123.28  3.000
 B6E  N4   C18  C23  118.89  3.000
 B6E  N4   C18  C19  123.79  3.000
 B6E  C23  C18  C19  117.29  3.000
 B6E  H13  C19  C20  120.38  3.000
 B6E  H13  C19  C18  119.18  3.000
 B6E  C20  C19  C18  120.43  3.000
 B6E  C24  C20  C21  120.57  3.000
 B6E  C24  C20  C19  118.43  3.000
 B6E  C21  C20  C19  120.98  3.000
 B6E  C25  O3   C2   107.36  3.000
 B6E  H14  C21  C22  119.02  3.000
 B6E  H14  C21  C20  121.75  3.000
 B6E  C22  C21  C20  119.23  3.000
 B6E  H15  C22  C23  119.83  3.000
 B6E  H15  C22  C21  120.95  3.000
 B6E  C23  C22  C21  119.21  3.000
 B6E  F    C23  C22  119.15  3.000
 B6E  C22  C23  C18  122.84  3.000
 B6E  F    C23  C18  118.01  3.000
 B6E  F3   C24  C20  112.10  3.000
 B6E  F3   C24  F2   107.11  3.000
 B6E  C20  C24  F2   112.48  3.000
 B6E  F2   C24  F1   106.78  3.000
 B6E  F3   C24  F1   106.45  3.000
 B6E  C20  C24  F1   111.55  3.000
 B6E  H16  C25  C    132.80  3.000
 B6E  H16  C25  O3   116.69  3.000
 B6E  C    C25  O3   110.51  3.000
 B6E  H3   N    C4   114.18  3.000
 B6E  H3   N    C3   119.71  3.000
 B6E  C4   N    C3   126.11  3.000
 B6E  H1   C    C25  126.45  3.000
 B6E  H1   C    C1   127.52  3.000
 B6E  C25  C    C1   106.04  3.000
 B6E  C11  O    C7   119.10  3.000
 B6E  C5   N1   C4   104.46  3.000
 B6E  H    N2   C10  127.94  3.000
 B6E  H    N2   C4   125.57  3.000
 B6E  C10  N2   C4   106.49  3.000
 B6E  H11  N3   C17  118.54  3.000
 B6E  H11  N3   C14  116.07  3.000
 B6E  C17  N3   C14  123.85  3.000
 B6E  H12  N4   C18  116.30  3.000
 B6E  H12  N4   C17  117.98  3.000
 B6E  C18  N4   C17  124.72  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
 B6E  CONST_01  C25  O3   C2   C1     0.00   0.0  0
 B6E  CONST_02  O3   C25  C    C1     0.00   0.0  0
 B6E  CONST_03  C25  C    C1   C2     0.00   0.0  0
 B6E  CONST_04  C    C25  O3   C2     0.00   0.0  0
 B6E  CONST_05  C6   C5   N1   C4   180.00   0.0  0
 B6E  CONST_06  C10  C5   N1   C4     0.00   0.0  0
 B6E  CONST_07  C5   C10  N2   C4     0.00   0.0  0
 B6E  CONST_08  C9   C10  N2   C4   180.00   0.0  0
 B6E  CONST_09  C8   C7   C6   C5     0.00   0.0  0
 B6E  CONST_10  N2   C4   N1   C5     0.00   0.0  0
 B6E  CONST_11  C8   C9   C10  C5     0.00   0.0  0
 B6E  CONST_12  C9   C8   C7   C6     0.00   0.0  0
 B6E  CONST_13  C9   C10  C5   C6     0.00   0.0  0
 B6E  CONST_14  N2   C10  C5   C6   180.00   0.0  0
 B6E  CONST_15  N1   C5   C6   C7   180.00   0.0  0
 B6E  CONST_16  C10  C5   C6   C7     0.00   0.0  0
 B6E  CONST_17  C10  C9   C8   C7     0.00   0.0  0
 B6E  CONST_18  N2   C10  C9   C8   180.00   0.0  0
 B6E  CONST_19  N1   C5   C10  C9   180.00   0.0  0
 B6E  CONST_20  N1   C4   N2   C10    0.00   0.0  0
 B6E  CONST_21  C14  C13  C12  C11    0.00   0.0  0
 B6E  CONST_22  C14  C15  C16  C11    0.00   0.0  0
 B6E  CONST_23  C15  C14  C13  C12    0.00   0.0  0
 B6E  CONST_24  C15  C16  C11  C12    0.00   0.0  0
 B6E  CONST_25  C16  C11  C12  C13    0.00   0.0  0
 B6E  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 B6E  CONST_27  C21  C22  C23  C18    0.00   0.0  0
 B6E  CONST_28  C21  C20  C19  C18    0.00   0.0  0
 B6E  CONST_29  C22  C23  C18  C19    0.00   0.0  0
 B6E  CONST_30  C22  C21  C20  C19    0.00   0.0  0
 B6E  CONST_31  C23  C22  C21  C20    0.00   0.0  0
 B6E  CONST_32  C23  C18  C19  C20    0.00   0.0  0
 B6E  CONST_33  C    C1   C2   O3     0.00   0.0  0
 B6E  CONST_34  N2   C10  C5   N1     0.00   0.0  0
 B6E  CONST_35  C    C1   C2   C3   180.00   0.0  0
 B6E  CONST_36  C25  O3   C2   C3   180.00   0.0  0
 B6E  CONST_37  O    C7   C6   C5   180.00   0.0  0
 B6E  CONST_38  N    C4   N1   C5   180.00   0.0  0
 B6E  CONST_39  O    C7   C8   C9   180.00   0.0  0
 B6E  CONST_40  N    C4   N2   C10  180.00   0.0  0
 B6E  CONST_41  N3   C14  C13  C12  180.00   0.0  0
 B6E  CONST_42  O    C11  C12  C13  180.00   0.0  0
 B6E  CONST_43  O    C11  C16  C15  180.00   0.0  0
 B6E  CONST_44  N3   C14  C15  C16  180.00   0.0  0
 B6E  CONST_45  C24  C20  C19  C18  180.00   0.0  0
 B6E  CONST_46  F    C23  C18  C19  180.00   0.0  0
 B6E  CONST_47  N4   C18  C19  C20  180.00   0.0  0
 B6E  CONST_48  F    C23  C22  C21  180.00   0.0  0
 B6E  CONST_49  N4   C18  C23  C22  180.00   0.0  0
 B6E  CONST_50  C24  C20  C21  C22  180.00   0.0  0
 B6E  CONST_51  H16  C25  C    C1   180.00   0.0  0
 B6E  CONST_52  H1   C    C1   C2   180.00   0.0  0
 B6E  CONST_53  H6   C9   C10  C5   180.00   0.0  0
 B6E  CONST_54  H    N2   C10  C5   180.00   0.0  0
 B6E  CONST_55  H5   C8   C7   C6   180.00   0.0  0
 B6E  CONST_56  H4   C6   C7   C8   180.00   0.0  0
 B6E  CONST_57  H8   C13  C12  C11  180.00   0.0  0
 B6E  CONST_58  H9   C15  C16  C11  180.00   0.0  0
 B6E  CONST_59  H10  C16  C11  C12  180.00   0.0  0
 B6E  CONST_60  H7   C12  C13  C14  180.00   0.0  0
 B6E  CONST_61  H15  C22  C23  C18  180.00   0.0  0
 B6E  CONST_62  H14  C21  C20  C19  180.00   0.0  0
 B6E  CONST_63  H2   C1   C2   O3   180.00   0.0  0
 B6E  CONST_64  H13  C19  C20  C21  180.00   0.0  0
 B6E  CONST_65  C4   N    C3   C2   180.00   0.0  0
 B6E  CONST_66  N1   C4   N    C3   180.00   0.0  0
 B6E  CONST_67  N2   C4   N    C3     0.00   0.0  0
 B6E  CONST_74  H3   N    C4   N1     0.00   0.0  0
 B6E  CONST_75  O2   C3   N    C4     0.00   0.0  0
 B6E  CONST_76  C18  N4   C17  O1     0.00   0.0  0
 B6E  CONST_77  C14  N3   C17  O1     0.00   0.0  0
 B6E  CONST_78  N4   C17  N3   C14  180.00   0.0  0
 B6E  CONST_79  N3   C17  N4   C18  180.00   0.0  0
 B6E  Var_01    C12  C11  O    C7   174.89  30.0  2
 B6E  Var_02    O2   C3   C2   C1    -0.49  30.0  2
 B6E  Var_03    C21  C20  C24  F1   -99.75  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
 B6E  plan-1  C1   0.020
 B6E  plan-1  C2   0.020
 B6E  plan-1  C3   0.020
 B6E  plan-1  O3   0.020
 B6E  plan-1  C25  0.020
 B6E  plan-1  C    0.020
 B6E  plan-1  H2   0.020
 B6E  plan-1  H16  0.020
 B6E  plan-1  H1   0.020
 B6E  plan-2  C11  0.020
 B6E  plan-2  C12  0.020
 B6E  plan-2  C13  0.020
 B6E  plan-2  C14  0.020
 B6E  plan-2  C15  0.020
 B6E  plan-2  C16  0.020
 B6E  plan-2  O    0.020
 B6E  plan-2  N3   0.020
 B6E  plan-2  H7   0.020
 B6E  plan-2  H8   0.020
 B6E  plan-2  H9   0.020
 B6E  plan-2  H10  0.020
 B6E  plan-3  C18  0.020
 B6E  plan-3  C19  0.020
 B6E  plan-3  C20  0.020
 B6E  plan-3  C21  0.020
 B6E  plan-3  C22  0.020
 B6E  plan-3  C23  0.020
 B6E  plan-3  C24  0.020
 B6E  plan-3  F    0.020
 B6E  plan-3  N4   0.020
 B6E  plan-3  H13  0.020
 B6E  plan-3  H14  0.020
 B6E  plan-3  H15  0.020
 B6E  plan-4  C4   0.020
 B6E  plan-4  C5   0.020
 B6E  plan-4  C6   0.020
 B6E  plan-4  C7   0.020
 B6E  plan-4  C8   0.020
 B6E  plan-4  C9   0.020
 B6E  plan-4  C10  0.020
 B6E  plan-4  N    0.020
 B6E  plan-4  O    0.020
 B6E  plan-4  N1   0.020
 B6E  plan-4  N2   0.020
 B6E  plan-4  H4   0.020
 B6E  plan-4  H5   0.020
 B6E  plan-4  H6   0.020
 B6E  plan-4  H    0.020
 B6E  plan-5  C2   0.020
 B6E  plan-5  C3   0.020
 B6E  plan-5  C4   0.020
 B6E  plan-5  O2   0.020
 B6E  plan-5  N    0.020
 B6E  plan-5  H3   0.020
 B6E  plan-6  O1   0.020
 B6E  plan-6  C14  0.020
 B6E  plan-6  C17  0.020
 B6E  plan-6  C18  0.020
 B6E  plan-6  N3   0.020
 B6E  plan-6  N4   0.020
 B6E  plan-6  H11  0.020
 B6E  plan-6  H12  0.020

