# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 12:58:26 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6
#
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
 RO2  RO2  3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol  ligand  55  32  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RO2
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
 RO2  C1    C  CR16  0  -0.338  -2.1533  -0.1832  -8.8251
 RO2  C3    C  CR6   0   0.393  -0.7622  -0.0996  -8.7696
 RO2  O3    O  OH1   0  -0.629  -0.0913  -0.0635  -9.9357
 RO2  C4    C  CR16  0  -0.441  -0.1203  -0.0556  -7.5390
 RO2  C2    C  CR6   0   0.032  -0.8610  -0.0921  -6.3576
 RO2  C6    C  CR16  0  -0.334  -2.2503  -0.1782  -6.4140
 RO2  C5    C  CR16  0  -0.227  -2.8816  -0.2218  -7.6488
 RO2  C7    C  CR5   0   0.492  -0.1445  -0.0420  -5.0848
 RO2  N1    N  NR15  0  -0.739  -0.7721   0.0171  -3.8793
 RO2  C8    C  CR56  0   0.377   0.1938   0.0485  -2.9131
 RO2  C9    C  CR56  0   0.159   1.4064   0.0075  -3.6239
 RO2  N2    N  N     0  -0.481   1.1607  -0.0485  -4.9668
 RO2  C10   C  CR16  0  -0.322   2.6133   0.0254  -2.9243
 RO2  C11   C  CR16  0  -0.311   2.5655   0.0862  -1.5472
 RO2  C12   C  CR6   0  -0.009   1.3425   0.1305  -0.8457
 RO2  C13   C  CR16  0  -0.358   0.1324   0.1093  -1.5323
 RO2  C14   C  CR5   0   0.486   1.3074   0.1918   0.6121
 RO2  N3    N  N     0  -0.490   0.2179   0.0379   1.3329
 RO2  C15   C  CR56  0   0.273   0.6174   0.1765   2.6286
 RO2  C16   C  CR56  0   0.231   1.9933   0.4187   2.6829
 RO2  N4    N  NR15  0  -0.727   2.4051   0.4209   1.3777
 RO2  C17   C  CR16  0  -0.211   2.6076   0.5910   3.9140
 RO2  C18   C  CR16  0  -0.398   1.7943   0.5093   5.0229
 RO2  C19   C  CR6   0   0.497   0.3988   0.2629   4.8839
 RO2  N7    N  N     0  -0.502  -0.1714   0.1060   3.6966
 RO2  N5    N  NT    0  -0.513  -0.4115   0.1340   5.9938
 RO2  C21   C  CH2   0  -0.294  -1.8403  -0.0194   5.7875
 RO2  C22   C  CH2   0  -0.287  -2.4951  -0.6303   7.0115
 RO2  N6    N  NT    0  -0.412  -2.2173   0.1441   8.2025
 RO2  C23   C  CH2   0  -0.279  -0.7871   0.2130   8.4084
 RO2  C24   C  CH2   0  -0.306  -0.0981   0.8507   7.2179
 RO2  C25   C  CH3   0  -0.517  -2.8980  -0.3916   9.3594
 RO2  H1    H  HCR6  0   0.271  -2.6540  -0.2191  -9.7843
 RO2  HO3   H  HOH1  0   0.477   0.8582  -0.0147  -9.7778
 RO2  H4    H  HCR6  0   0.274   0.9606   0.0076  -7.4879
 RO2  H6    H  HCR6  0   0.246  -2.8556  -0.2188  -5.5185
 RO2  H5    H  HCR6  0   0.268  -3.9603  -0.2879  -7.6941
 RO2  HN1   H  HNR5  0   0.427  -1.7657   0.0455  -3.7161
 RO2  H10   H  HCR6  0   0.263   3.5608  -0.0133  -3.4450
 RO2  H11   H  HCR6  0   0.245   3.5027   0.0853  -1.0057
 RO2  H13   H  HCR6  0   0.269  -0.8081   0.1431  -0.9990
 RO2  HN4   H  HNR5  0   0.424   3.3401   0.6110   1.0552
 RO2  H17   H  HCR6  0   0.276   3.6694   0.7719   4.0179
 RO2  H18   H  HCR6  0   0.271   2.2453   0.6188   5.9968
 RO2  H211  H  HCH2  0   0.255  -2.0158  -0.6698   4.9344
 RO2  H212  H  HCH2  0   0.213  -2.3085   0.9486   5.5596
 RO2  H221  H  HCH2  0   0.192  -2.1545  -1.6755   7.1205
 RO2  H222  H  HCH2  0   0.240  -3.5747  -0.6609   6.8453
 RO2  H231  H  HCH2  0   0.241  -0.5763   0.8176   9.2935
 RO2  H232  H  HCH2  0   0.194  -0.3521  -0.7869   8.5848
 RO2  H241  H  HCH2  0   0.257   0.9716   0.8405   7.4099
 RO2  H242  H  HCH2  0   0.222  -0.4045   1.9029   7.1371
 RO2  H253  H  HCH3  0   0.192  -2.5975  -1.4236   9.5993
 RO2  H252  H  HCH3  0   0.233  -3.9764  -0.3891   9.1936
 RO2  H251  H  HCH3  0   0.233  -2.6923   0.2283  10.2335

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
 RO2  C1   C3    aromatic  1.395  0.020  1.395
 RO2  C1   C5    aromatic  1.384  0.020  1.384
 RO2  C1   H1    single    0.930  0.020  1.080
 RO2  C3   O3    single    1.346  0.020  1.346
 RO2  C3   C4    aromatic  1.389  0.020  1.389
 RO2  O3   HO3   single    0.850  0.020  0.980
 RO2  C4   C2    aromatic  1.395  0.020  1.395
 RO2  C4   H4    single    0.930  0.020  1.080
 RO2  C2   C6    aromatic  1.393  0.020  1.393
 RO2  C2   C7    single    1.461  0.020  1.461
 RO2  C6   C5    aromatic  1.387  0.020  1.387
 RO2  C6   H6    single    0.930  0.020  1.080
 RO2  C5   H5    single    0.930  0.020  1.080
 RO2  C7   N1    aromatic  1.360  0.020  1.360
 RO2  C7   N2    aromatic  1.311  0.020  1.311
 RO2  N1   C8    aromatic  1.367  0.020  1.367
 RO2  N1   HN1   single    0.860  0.020  1.020
 RO2  C8   C9    aromatic  1.406  0.020  1.406
 RO2  C8   C13   aromatic  1.383  0.020  1.383
 RO2  C9   N2    aromatic  1.366  0.020  1.366
 RO2  C9   C10   aromatic  1.395  0.020  1.395
 RO2  C10  C11   aromatic  1.379  0.020  1.379
 RO2  C10  H10   single    0.930  0.020  1.080
 RO2  C11  C12   aromatic  1.411  0.020  1.411
 RO2  C11  H11   single    0.930  0.020  1.080
 RO2  C12  C13   aromatic  1.391  0.020  1.391
 RO2  C12  C14   single    1.459  0.020  1.459
 RO2  C13  H13   single    0.930  0.020  1.080
 RO2  C14  N3    aromatic  1.315  0.020  1.315
 RO2  C14  N4    aromatic  1.358  0.020  1.358
 RO2  N3   C15   aromatic  1.363  0.020  1.363
 RO2  C15  C16   aromatic  1.398  0.020  1.398
 RO2  C15  N7    aromatic  1.330  0.020  1.330
 RO2  C16  N4    aromatic  1.369  0.020  1.369
 RO2  C16  C17   aromatic  1.387  0.020  1.387
 RO2  N4   HN4   single    0.860  0.020  1.020
 RO2  C17  C18   aromatic  1.378  0.020  1.378
 RO2  C17  H17   single    0.930  0.020  1.080
 RO2  C18  C19   aromatic  1.424  0.020  1.424
 RO2  C18  H18   single    0.930  0.020  1.080
 RO2  C19  N7    aromatic  1.326  0.020  1.326
 RO2  C19  N5    single    1.380  0.020  1.380
 RO2  N5   C21   single    1.452  0.020  1.452
 RO2  N5   C24   single    1.453  0.020  1.453
 RO2  C21  C22   single    1.517  0.020  1.517
 RO2  C21  H211  single    0.970  0.020  1.090
 RO2  C21  H212  single    0.970  0.020  1.090
 RO2  C22  N6    single    1.448  0.020  1.448
 RO2  C22  H221  single    0.970  0.020  1.090
 RO2  C22  H222  single    0.970  0.020  1.090
 RO2  N6   C23   single    1.447  0.020  1.447
 RO2  N6   C25   single    1.445  0.020  1.445
 RO2  C23  C24   single    1.516  0.020  1.516
 RO2  C23  H231  single    0.970  0.020  1.090
 RO2  C23  H232  single    0.970  0.020  1.090
 RO2  C24  H241  single    0.970  0.020  1.090
 RO2  C24  H242  single    0.970  0.020  1.090
 RO2  C25  H253  single    0.970  0.020  1.090
 RO2  C25  H252  single    0.970  0.020  1.090
 RO2  C25  H251  single    0.970  0.020  1.090

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
 RO2  H1    C1   C5    120.58  3.000
 RO2  H1    C1   C3    119.90  3.000
 RO2  C5    C1   C3    119.51  3.000
 RO2  C4    C3   O3    122.45  3.000
 RO2  C4    C3   C1    119.88  3.000
 RO2  O3    C3   C1    117.67  3.000
 RO2  HO3   O3   C3    110.52  3.000
 RO2  H4    C4   C2    119.42  3.000
 RO2  H4    C4   C3    120.30  3.000
 RO2  C2    C4   C3    120.28  3.000
 RO2  C7    C2   C6    121.75  3.000
 RO2  C7    C2   C4    118.45  3.000
 RO2  C6    C2   C4    119.80  3.000
 RO2  H6    C6   C5    118.75  3.000
 RO2  H6    C6   C2    121.79  3.000
 RO2  C5    C6   C2    119.45  3.000
 RO2  H5    C5   C6    119.53  3.000
 RO2  H5    C5   C1    119.39  3.000
 RO2  C6    C5   C1    121.07  3.000
 RO2  N2    C7   N1    112.32  3.000
 RO2  N2    C7   C2    124.51  3.000
 RO2  N1    C7   C2    123.17  3.000
 RO2  HN1   N1   C8    125.59  3.000
 RO2  HN1   N1   C7    126.85  3.000
 RO2  C8    N1   C7    107.55  3.000
 RO2  C13   C8   C9    122.97  3.000
 RO2  C13   C8   N1    132.48  3.000
 RO2  C9    C8   N1    104.56  3.000
 RO2  C10   C9   N2    130.46  3.000
 RO2  C10   C9   C8    119.48  3.000
 RO2  N2    C9   C8    110.06  3.000
 RO2  C9    N2   C7    105.51  3.000
 RO2  H10   C10  C11   120.83  3.000
 RO2  H10   C10  C9    121.05  3.000
 RO2  C11   C10  C9    118.12  3.000
 RO2  H11   C11  C12   120.13  3.000
 RO2  H11   C11  C10   118.00  3.000
 RO2  C12   C11  C10   121.86  3.000
 RO2  C14   C12  C13   118.20  3.000
 RO2  C14   C12  C11   121.26  3.000
 RO2  C13   C12  C11   120.54  3.000
 RO2  H13   C13  C12   120.82  3.000
 RO2  H13   C13  C8    122.14  3.000
 RO2  C12   C13  C8    117.03  3.000
 RO2  N4    C14  N3    112.35  3.000
 RO2  N4    C14  C12   123.43  3.000
 RO2  N3    C14  C12   124.22  3.000
 RO2  C15   N3   C14   105.44  3.000
 RO2  N7    C15  C16   124.18  3.000
 RO2  N7    C15  N3    125.75  3.000
 RO2  C16   C15  N3    110.06  3.000
 RO2  C17   C16  N4    135.50  3.000
 RO2  C17   C16  C15   119.47  3.000
 RO2  N4    C16  C15   105.03  3.000
 RO2  HN4   N4   C16   125.80  3.000
 RO2  HN4   N4   C14   127.00  3.000
 RO2  C16   N4   C14   107.11  3.000
 RO2  H17   C17  C18   120.79  3.000
 RO2  H17   C17  C16   122.73  3.000
 RO2  C18   C17  C16   116.47  3.000
 RO2  H18   C18  C19   121.02  3.000
 RO2  H18   C18  C17   118.29  3.000
 RO2  C19   C18  C17   120.68  3.000
 RO2  N5    C19  N7    117.15  3.000
 RO2  N5    C19  C18   120.87  3.000
 RO2  N7    C19  C18   121.95  3.000
 RO2  C19   N7   C15   117.24  3.000
 RO2  C24   N5   C21   112.59  3.000
 RO2  C24   N5   C19   120.32  3.000
 RO2  C21   N5   C19   118.25  3.000
 RO2  H212  C21  H211  107.19  3.000
 RO2  H212  C21  C22   109.76  3.000
 RO2  H211  C21  C22   108.82  3.000
 RO2  H212  C21  N5    110.83  3.000
 RO2  H211  C21  N5    109.49  3.000
 RO2  C22   C21  N5    110.66  3.000
 RO2  H222  C22  H221  107.05  3.000
 RO2  H222  C22  N6    109.25  3.000
 RO2  H221  C22  N6    111.45  3.000
 RO2  H222  C22  C21   108.37  3.000
 RO2  H221  C22  C21   109.12  3.000
 RO2  N6    C22  C21   111.45  3.000
 RO2  C25   N6   C23   111.68  3.000
 RO2  C25   N6   C22   111.72  3.000
 RO2  C23   N6   C22   109.41  3.000
 RO2  H232  C23  H231  107.19  3.000
 RO2  H232  C23  C24   109.10  3.000
 RO2  H231  C23  C24   108.40  3.000
 RO2  H232  C23  N6    111.65  3.000
 RO2  H231  C23  N6    109.42  3.000
 RO2  C24   C23  N6    110.95  3.000
 RO2  H242  C24  H241  107.24  3.000
 RO2  H242  C24  C23   109.50  3.000
 RO2  H241  C24  C23   107.74  3.000
 RO2  H242  C24  N5    110.51  3.000
 RO2  H241  C24  N5    110.89  3.000
 RO2  C23   C24  N5    110.86  3.000
 RO2  H251  C25  H252  107.86  3.000
 RO2  H251  C25  H253  107.84  3.000
 RO2  H252  C25  H253  107.75  3.000
 RO2  H251  C25  N6    109.99  3.000
 RO2  H252  C25  N6    110.07  3.000
 RO2  H253  C25  N6    113.15  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
 RO2  CONST_01  C2    C4   C3   C1      0.00   0.0  0
 RO2  CONST_02  C2    C6   C5   C1      0.00   0.0  0
 RO2  CONST_03  C6    C5   C1   C3      0.00   0.0  0
 RO2  CONST_04  C6    C2   C4   C3      0.00   0.0  0
 RO2  CONST_05  C7    C2   C4   C3    180.00   0.0  0
 RO2  CONST_06  C5    C1   C3   C4      0.00   0.0  0
 RO2  CONST_07  C5    C6   C2   C4      0.00   0.0  0
 RO2  CONST_08  N1    C7   C2   C4    180.00   0.0  0
 RO2  CONST_09  N2    C7   C2   C4      0.00   0.0  0
 RO2  CONST_10  C8    N1   C7   C2    180.00   0.0  0
 RO2  CONST_11  C9    N2   C7   C2    180.00   0.0  0
 RO2  CONST_12  N1    C7   C2   C6      0.00   0.0  0
 RO2  CONST_13  N2    C7   C2   C6    180.00   0.0  0
 RO2  CONST_14  C7    C2   C6   C5    180.00   0.0  0
 RO2  CONST_15  C9    C8   N1   C7      0.00   0.0  0
 RO2  CONST_16  C13   C8   N1   C7    180.00   0.0  0
 RO2  CONST_17  C8    C9   N2   C7      0.00   0.0  0
 RO2  CONST_18  C10   C9   N2   C7    180.00   0.0  0
 RO2  CONST_19  C9    N2   C7   N1      0.00   0.0  0
 RO2  CONST_20  N2    C9   C8   N1      0.00   0.0  0
 RO2  CONST_21  C10   C9   C8   N1    180.00   0.0  0
 RO2  CONST_22  C12   C13  C8   N1    180.00   0.0  0
 RO2  CONST_23  N2    C7   N1   C8      0.00   0.0  0
 RO2  CONST_24  C11   C10  C9   C8      0.00   0.0  0
 RO2  CONST_25  C11   C12  C13  C8      0.00   0.0  0
 RO2  CONST_26  C14   C12  C13  C8    180.00   0.0  0
 RO2  CONST_27  C12   C13  C8   C9      0.00   0.0  0
 RO2  CONST_28  C12   C11  C10  C9      0.00   0.0  0
 RO2  CONST_29  C13   C8   C9   N2    180.00   0.0  0
 RO2  CONST_30  C11   C10  C9   N2    180.00   0.0  0
 RO2  CONST_31  C13   C8   C9   C10     0.00   0.0  0
 RO2  CONST_32  C13   C12  C11  C10     0.00   0.0  0
 RO2  CONST_33  C14   C12  C11  C10   180.00   0.0  0
 RO2  CONST_34  N3    C14  C12  C11   180.00   0.0  0
 RO2  CONST_35  N4    C14  C12  C11     0.00   0.0  0
 RO2  CONST_36  C15   N3   C14  C12   180.00   0.0  0
 RO2  CONST_37  C16   N4   C14  C12   180.00   0.0  0
 RO2  CONST_38  N3    C14  C12  C13     0.00   0.0  0
 RO2  CONST_39  N4    C14  C12  C13   180.00   0.0  0
 RO2  CONST_40  C16   C15  N3   C14     0.00   0.0  0
 RO2  CONST_41  N7    C15  N3   C14   180.00   0.0  0
 RO2  CONST_42  C15   C16  N4   C14     0.00   0.0  0
 RO2  CONST_43  C17   C16  N4   C14   180.00   0.0  0
 RO2  CONST_44  C16   N4   C14  N3      0.00   0.0  0
 RO2  CONST_45  N4    C16  C15  N3      0.00   0.0  0
 RO2  CONST_46  C17   C16  C15  N3    180.00   0.0  0
 RO2  CONST_47  C19   N7   C15  N3    180.00   0.0  0
 RO2  CONST_48  N4    C14  N3   C15     0.00   0.0  0
 RO2  CONST_49  C18   C17  C16  C15     0.00   0.0  0
 RO2  CONST_50  C18   C19  N7   C15     0.00   0.0  0
 RO2  CONST_51  C19   N7   C15  C16     0.00   0.0  0
 RO2  CONST_52  C19   C18  C17  C16     0.00   0.0  0
 RO2  CONST_53  N7    C15  C16  N4    180.00   0.0  0
 RO2  CONST_54  C18   C17  C16  N4    180.00   0.0  0
 RO2  CONST_55  N7    C15  C16  C17     0.00   0.0  0
 RO2  CONST_56  N7    C19  C18  C17     0.00   0.0  0
 RO2  CONST_57  N5    C19  N7   C15   180.00   0.0  0
 RO2  CONST_58  N5    C19  C18  C17   180.00   0.0  0
 RO2  CONST_59  C5    C1   C3   O3    180.00   0.0  0
 RO2  CONST_60  C2    C4   C3   O3    180.00   0.0  0
 RO2  CONST_61  H4    C4   C3   C1    180.00   0.0  0
 RO2  CONST_62  H6    C6   C5   C1    180.00   0.0  0
 RO2  CONST_63  H5    C5   C1   C3    180.00   0.0  0
 RO2  CONST_64  H1    C1   C3   C4    180.00   0.0  0
 RO2  CONST_65  HN1   N1   C7   C2      0.00   0.0  0
 RO2  CONST_66  H13   C13  C8   N1      0.00   0.0  0
 RO2  CONST_67  H10   C10  C9   C8    180.00   0.0  0
 RO2  CONST_68  H11   C11  C10  C9    180.00   0.0  0
 RO2  CONST_69  HN4   N4   C14  C12     0.00   0.0  0
 RO2  CONST_70  H17   C17  C16  C15   180.00   0.0  0
 RO2  CONST_71  H18   C18  C17  C16   180.00   0.0  0
 RO2  Var_01    C21   N5   C19  C18   175.60  30.0  2
 RO2  Var_02    C22   C21  N5   C19   159.71  30.0  1
 RO2  Var_03    C23   C24  N5   C19  -159.95  30.0  1
 RO2  Var_04    N6    C22  C21  N5     55.65  30.0  1
 RO2  Var_05    N6    C23  C24  N5    -56.31  30.0  1
 RO2  Var_06    C23   N6   C22  C21   -58.95  30.0  1
 RO2  Var_07    C24   C23  N6   C22    59.07  30.0  1
 RO2  Var_08    H253  C25  N6   C22    60.92  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
 RO2  plan-1  C1   0.020
 RO2  plan-1  C3   0.020
 RO2  plan-1  O3   0.020
 RO2  plan-1  C4   0.020
 RO2  plan-1  C2   0.020
 RO2  plan-1  C6   0.020
 RO2  plan-1  C5   0.020
 RO2  plan-1  C7   0.020
 RO2  plan-1  H1   0.020
 RO2  plan-1  H4   0.020
 RO2  plan-1  H6   0.020
 RO2  plan-1  H5   0.020
 RO2  plan-2  C2   0.020
 RO2  plan-2  C7   0.020
 RO2  plan-2  N1   0.020
 RO2  plan-2  C8   0.020
 RO2  plan-2  C9   0.020
 RO2  plan-2  N2   0.020
 RO2  plan-2  C10  0.020
 RO2  plan-2  C11  0.020
 RO2  plan-2  C12  0.020
 RO2  plan-2  C13  0.020
 RO2  plan-2  C14  0.020
 RO2  plan-2  HN1  0.020
 RO2  plan-2  H10  0.020
 RO2  plan-2  H11  0.020
 RO2  plan-2  H13  0.020
 RO2  plan-3  C12  0.020
 RO2  plan-3  C14  0.020
 RO2  plan-3  N3   0.020
 RO2  plan-3  C15  0.020
 RO2  plan-3  C16  0.020
 RO2  plan-3  N4   0.020
 RO2  plan-3  C17  0.020
 RO2  plan-3  C18  0.020
 RO2  plan-3  C19  0.020
 RO2  plan-3  N7   0.020
 RO2  plan-3  N5   0.020
 RO2  plan-3  HN4  0.020
 RO2  plan-3  H17  0.020
 RO2  plan-3  H18  0.020

