# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:07:19 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-[2'-(3-iodo-4-methoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)N6CC[NH+](C)CC6
#
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
 IB  IB  4-[2'-(3-iodo-4-methoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium  ligand  60  34  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IB
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
 IB  CYT   C  CR6   0   0.468    6.9893   1.2145  -0.5573
 IB  C1    C  CR6   0  -0.007    4.1965   1.3236  -0.2328
 IB  C2    C  CR16  0  -0.367    6.3761   2.3471  -0.0182
 IB  C3    C  CR16  0  -0.269    5.0041   2.3953   0.1396
 IB  C4    C  CR6   0  -0.335    6.1760   0.1354  -0.9229
 IB  C5    C  CR16  0  -0.258    4.8050   0.1855  -0.7642
 IB  O     O  O2    0  -0.449    8.3014   1.0881  -0.7499
 IB  C6    C  CR5   0   0.495    2.7527   1.4159  -0.0519
 IB  C7    C  CR56  0   0.377    0.6164   0.9063  -0.1895
 IB  C8    C  CR56  0   0.158    0.8190   2.0971   0.5308
 IB  C9    C  CR16  0  -0.324   -0.2806   2.7816   1.0468
 IB  C10   C  CR16  0  -0.313   -1.5372   2.2560   0.8243
 IB  C11   C  CR6   0  -0.006   -1.7276   1.0606   0.1013
 IB  C12   C  CR16  0  -0.363   -0.6369   0.3688  -0.4189
 IB  N1    N  NR15  0  -0.742    1.8739   0.5002  -0.5428
 IB  N2    N  N     0  -0.482    2.1536   2.3840   0.5973
 IB  C13   C  CR5   0   0.478   -3.0649   0.5217  -0.1300
 IB  C14   C  CR56  0   0.365   -5.2483   0.2699   0.0476
 IB  C15   C  CR56  0   0.141   -4.6946  -0.6433  -0.8649
 IB  C16   C  CR16  0  -0.334   -5.5343  -1.5472  -1.5077
 IB  C17   C  CR16  0  -0.353   -6.8892  -1.5045  -1.2292
 IB  C18   C  CR6   0   0.341   -7.4336  -0.5921  -0.3015
 IB  C19   C  CR16  0  -0.400   -6.5976   0.3072   0.3584
 IB  N3    N  NR15  0  -0.744   -4.1811   0.9970   0.4962
 IB  N4    N  N     0  -0.484   -3.3382  -0.4581  -0.9520
 IB  N6    N  NT    0  -0.519   -8.8099  -0.5725  -0.0035
 IB  N7    N  NT1   1  -0.517  -11.6700  -0.4179   0.1025
 IB  C20   C  CH2   0  -0.339   -9.6164  -1.6810  -0.4612
 IB  C21   C  CH2   0  -0.313  -10.9413  -1.7064   0.2723
 IB  C22   C  CH2   0  -0.319  -10.8079   0.7211   0.5273
 IB  C23   C  CH2   0  -0.330   -9.4915   0.6922  -0.2162
 IB  C24   C  CH3   0  -0.531  -12.9697  -0.4233   0.8132
 IB  I     I  I     0   0.079    7.0653  -1.5889  -1.7190
 IB  CN2   C  CH3   0  -0.441    9.1540   2.1693  -0.4075
 IB  H2    H  HCR6  0   0.297    6.9631   3.2038   0.2836
 IB  H3    H  HCR6  0   0.270    4.5536   3.2855   0.5563
 IB  H5    H  HCR6  0   0.267    4.2164  -0.6758  -1.0506
 IB  H9    H  HCR6  0   0.263   -0.1548   3.7008   1.6033
 IB  H10   H  HCR6  0   0.244   -2.3887   2.7990   1.2136
 IB  H12   H  HCR6  0   0.268   -0.7752  -0.5490  -0.9742
 IB  HN1   H  HNR5  0   0.427    2.0901  -0.3102  -1.1012
 IB  H16   H  HCR6  0   0.256   -5.1434  -2.2611  -2.2213
 IB  H17   H  HCR6  0   0.269   -7.5385  -2.1908  -1.7541
 IB  H19   H  HCR6  0   0.272   -6.9848   0.9967   1.0976
 IB  HN3   H  HNR5  0   0.421   -4.2171   1.7154   1.2005
 IB  HN7   H  HNT1  0   0.464  -11.8716  -0.3006  -0.8929
 IB  H201  H  HCH2  0   0.244   -9.7968  -1.6570  -1.5469
 IB  H202  H  HCH2  0   0.291   -9.1201  -2.6252  -0.2364
 IB  H211  H  HCH2  0   0.312  -11.5778  -2.4995  -0.1144
 IB  H212  H  HCH2  0   0.299  -10.7978  -1.8499   1.3426
 IB  H221  H  HCH2  0   0.311  -11.3489   1.6416   0.3195
 IB  H222  H  HCH2  0   0.299  -10.6581   0.6247   1.6023
 IB  H231  H  HCH2  0   0.292   -8.8953   1.5193   0.1621
 IB  H232  H  HCH2  0   0.248   -9.6633   0.8829  -1.2864
 IB  H241  H  HCH3  0   0.289  -12.7872  -0.5491   1.8768
 IB  H242  H  HCH3  0   0.295  -13.4751   0.5196   0.6278
 IB  H243  H  HCH3  0   0.295  -13.5697  -1.2465   0.4377
 IB  HN21  H  HCH3  0   0.268   10.1608   1.8551  -0.6672
 IB  HN22  H  HCH3  0   0.239    8.9055   3.0710  -0.9709
 IB  HN23  H  HCH3  0   0.239    9.1144   2.3902   0.6611

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
 IB  CYT  C2    aromatic  1.396  0.020  1.396
 IB  CYT  C4    aromatic  1.400  0.020  1.400
 IB  CYT  O     single    1.332  0.020  1.332
 IB  C1   C3    aromatic  1.393  0.020  1.393
 IB  C1   C5    aromatic  1.396  0.020  1.396
 IB  C1   C6    single    1.458  0.020  1.458
 IB  C2   C3    aromatic  1.382  0.020  1.382
 IB  C2   H2    single    0.930  0.020  1.080
 IB  C3   H3    single    0.930  0.020  1.080
 IB  C4   C5    aromatic  1.381  0.020  1.381
 IB  C4   I     single    2.097  0.020  2.097
 IB  C5   H5    single    0.930  0.020  1.080
 IB  O    CN2   single    1.419  0.020  1.419
 IB  C6   N1    aromatic  1.361  0.020  1.361
 IB  C6   N2    aromatic  1.311  0.020  1.311
 IB  C7   C8    aromatic  1.406  0.020  1.406
 IB  C7   C12   aromatic  1.383  0.020  1.383
 IB  C7   N1    aromatic  1.368  0.020  1.368
 IB  C8   C9    aromatic  1.394  0.020  1.394
 IB  C8   N2    aromatic  1.367  0.020  1.367
 IB  C9   C10   aromatic  1.380  0.020  1.380
 IB  C9   H9    single    0.930  0.020  1.080
 IB  C10  C11   aromatic  1.410  0.020  1.410
 IB  C10  H10   single    0.930  0.020  1.080
 IB  C11  C12   aromatic  1.392  0.020  1.392
 IB  C11  C13   single    1.460  0.020  1.460
 IB  C12  H12   single    0.930  0.020  1.080
 IB  N1   HN1   single    0.860  0.020  1.020
 IB  C13  N3    aromatic  1.365  0.020  1.365
 IB  C13  N4    aromatic  1.308  0.020  1.308
 IB  C14  C15   aromatic  1.405  0.020  1.405
 IB  C14  C19   aromatic  1.385  0.020  1.385
 IB  C14  N3    aromatic  1.367  0.020  1.367
 IB  C15  C16   aromatic  1.391  0.020  1.391
 IB  C15  N4    aromatic  1.372  0.020  1.372
 IB  C16  C17   aromatic  1.384  0.020  1.384
 IB  C16  H16   single    0.930  0.020  1.080
 IB  C17  C18   aromatic  1.410  0.020  1.410
 IB  C17  H17   single    0.930  0.020  1.080
 IB  C18  C19   aromatic  1.394  0.020  1.394
 IB  C18  N6    single    1.408  0.020  1.408
 IB  C19  H19   single    0.930  0.020  1.080
 IB  N3   HN3   single    0.860  0.020  1.020
 IB  N6   C20   single    1.445  0.020  1.445
 IB  N6   C23   single    1.452  0.020  1.452
 IB  N7   C21   single    1.490  0.020  1.490
 IB  N7   C22   single    1.490  0.020  1.490
 IB  N7   C24   single    1.481  0.020  1.481
 IB  N7   HN7   single    0.890  0.020  1.040
 IB  C20  C21   single    1.515  0.020  1.515
 IB  C20  H201  single    0.970  0.020  1.090
 IB  C20  H202  single    0.970  0.020  1.090
 IB  C21  H211  single    0.970  0.020  1.090
 IB  C21  H212  single    0.970  0.020  1.090
 IB  C22  C23   single    1.512  0.020  1.512
 IB  C22  H221  single    0.970  0.020  1.090
 IB  C22  H222  single    0.970  0.020  1.090
 IB  C23  H231  single    0.970  0.020  1.090
 IB  C23  H232  single    0.970  0.020  1.090
 IB  C24  H241  single    0.970  0.020  1.090
 IB  C24  H242  single    0.970  0.020  1.090
 IB  C24  H243  single    0.970  0.020  1.090
 IB  CN2  HN21  single    0.970  0.020  1.090
 IB  CN2  HN22  single    0.970  0.020  1.090
 IB  CN2  HN23  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
 IB  O     CYT  C4    117.48  3.000
 IB  O     CYT  C2    124.43  3.000
 IB  C4    CYT  C2    118.10  3.000
 IB  C6    C1   C5    122.05  3.000
 IB  C6    C1   C3    119.50  3.000
 IB  C5    C1   C3    118.46  3.000
 IB  H2    C2   C3    118.65  3.000
 IB  H2    C2   CYT   120.79  3.000
 IB  C3    C2   CYT   120.56  3.000
 IB  H3    C3   C2    119.11  3.000
 IB  H3    C3   C1    119.67  3.000
 IB  C2    C3   C1    121.22  3.000
 IB  I     C4   C5    119.63  3.000
 IB  I     C4   CYT   119.12  3.000
 IB  C5    C4   CYT   121.25  3.000
 IB  H5    C5   C4    118.74  3.000
 IB  H5    C5   C1    120.85  3.000
 IB  C4    C5   C1    120.41  3.000
 IB  CN2   O    CYT   118.99  3.000
 IB  N2    C6   N1    112.37  3.000
 IB  N2    C6   C1    124.12  3.000
 IB  N1    C6   C1    123.51  3.000
 IB  N1    C7   C12   132.45  3.000
 IB  N1    C7   C8    104.55  3.000
 IB  C12   C7   C8    122.99  3.000
 IB  N2    C8   C9    130.47  3.000
 IB  N2    C8   C7    110.08  3.000
 IB  C9    C8   C7    119.45  3.000
 IB  H9    C9   C10   120.82  3.000
 IB  H9    C9   C8    121.05  3.000
 IB  C10   C9   C8    118.13  3.000
 IB  H10   C10  C11   120.24  3.000
 IB  H10   C10  C9    117.86  3.000
 IB  C11   C10  C9    121.90  3.000
 IB  C13   C11  C12   118.35  3.000
 IB  C13   C11  C10   121.18  3.000
 IB  C12   C11  C10   120.47  3.000
 IB  H12   C12  C11   120.88  3.000
 IB  H12   C12  C7    122.06  3.000
 IB  C11   C12  C7    117.06  3.000
 IB  HN1   N1   C7    125.39  3.000
 IB  HN1   N1   C6    127.05  3.000
 IB  C7    N1   C6    107.50  3.000
 IB  C8    N2   C6    105.50  3.000
 IB  N4    C13  N3    112.22  3.000
 IB  N4    C13  C11   124.57  3.000
 IB  N3    C13  C11   123.21  3.000
 IB  N3    C14  C19   132.26  3.000
 IB  N3    C14  C15   104.55  3.000
 IB  C19   C14  C15   123.18  3.000
 IB  N4    C15  C16   130.94  3.000
 IB  N4    C15  C14   110.07  3.000
 IB  C16   C15  C14   118.99  3.000
 IB  H16   C16  C17   120.43  3.000
 IB  H16   C16  C15   121.01  3.000
 IB  C17   C16  C15   118.55  3.000
 IB  H17   C17  C18   119.89  3.000
 IB  H17   C17  C16   118.09  3.000
 IB  C18   C17  C16   122.02  3.000
 IB  N6    C18  C19   118.48  3.000
 IB  N6    C18  C17   121.69  3.000
 IB  C19   C18  C17   119.82  3.000
 IB  H19   C19  C18   121.31  3.000
 IB  H19   C19  C14   121.26  3.000
 IB  C18   C19  C14   117.43  3.000
 IB  HN3   N3   C14   125.53  3.000
 IB  HN3   N3   C13   126.77  3.000
 IB  C14   N3   C13   107.62  3.000
 IB  C15   N4   C13   105.54  3.000
 IB  C23   N6   C20   111.08  3.000
 IB  C23   N6   C18   116.09  3.000
 IB  C20   N6   C18   117.88  3.000
 IB  HN7   N7   C24   107.13  3.000
 IB  HN7   N7   C22   107.69  3.000
 IB  C24   N7   C22   111.93  3.000
 IB  HN7   N7   C21   107.85  3.000
 IB  C24   N7   C21   111.80  3.000
 IB  C22   N7   C21   110.22  3.000
 IB  H202  C20  H201  107.27  3.000
 IB  H202  C20  C21   106.49  3.000
 IB  H201  C20  C21   109.56  3.000
 IB  H202  C20  N6    110.17  3.000
 IB  H201  C20  N6    112.77  3.000
 IB  C21   C20  N6    110.34  3.000
 IB  H212  C21  H211  109.28  3.000
 IB  H212  C21  C20   111.28  3.000
 IB  H211  C21  C20   110.60  3.000
 IB  H212  C21  N7    106.87  3.000
 IB  H211  C21  N7    107.68  3.000
 IB  C20   C21  N7    110.99  3.000
 IB  H222  C22  H221  109.38  3.000
 IB  H222  C22  C23   111.33  3.000
 IB  H221  C22  C23   110.81  3.000
 IB  H222  C22  N7    107.04  3.000
 IB  H221  C22  N7    107.74  3.000
 IB  C23   C22  N7    110.41  3.000
 IB  H232  C23  H231  106.98  3.000
 IB  H232  C23  C22   109.81  3.000
 IB  H231  C23  C22   106.95  3.000
 IB  H232  C23  N6    111.51  3.000
 IB  H231  C23  N6    110.74  3.000
 IB  C22   C23  N6    110.69  3.000
 IB  H243  C24  H242  110.01  3.000
 IB  H243  C24  H241  110.10  3.000
 IB  H242  C24  H241  110.25  3.000
 IB  H243  C24  N7    108.77  3.000
 IB  H242  C24  N7    108.87  3.000
 IB  H241  C24  N7    108.82  3.000
 IB  HN23  CN2  HN22  109.25  3.000
 IB  HN23  CN2  HN21  109.03  3.000
 IB  HN22  CN2  HN21  109.05  3.000
 IB  HN23  CN2  O     111.63  3.000
 IB  HN22  CN2  O     111.59  3.000
 IB  HN21  CN2  O     106.19  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
 IB  CONST_01  C1    C3   C2   CYT     0.00   0.0  0
 IB  CONST_02  C1    C5   C4   CYT     0.00   0.0  0
 IB  CONST_03  C7    N1   C6   C1    180.00   0.0  0
 IB  CONST_04  C8    N2   C6   C1    180.00   0.0  0
 IB  CONST_05  C5    C4   CYT  C2      0.00   0.0  0
 IB  CONST_06  C5    C1   C3   C2      0.00   0.0  0
 IB  CONST_07  C6    C1   C3   C2    180.00   0.0  0
 IB  CONST_08  C4    C5   C1   C3      0.00   0.0  0
 IB  CONST_09  N1    C6   C1   C3    180.00   0.0  0
 IB  CONST_10  N2    C6   C1   C3      0.00   0.0  0
 IB  CONST_11  C4    CYT  C2   C3      0.00   0.0  0
 IB  CONST_12  C6    C1   C5   C4    180.00   0.0  0
 IB  CONST_13  N1    C6   C1   C5      0.00   0.0  0
 IB  CONST_14  N2    C6   C1   C5    180.00   0.0  0
 IB  CONST_15  C8    C7   N1   C6      0.00   0.0  0
 IB  CONST_16  C12   C7   N1   C6    180.00   0.0  0
 IB  CONST_17  C7    C8   N2   C6      0.00   0.0  0
 IB  CONST_18  C9    C8   N2   C6    180.00   0.0  0
 IB  CONST_19  C10   C9   C8   C7      0.00   0.0  0
 IB  CONST_20  C10   C11  C12  C7      0.00   0.0  0
 IB  CONST_21  C13   C11  C12  C7    180.00   0.0  0
 IB  CONST_22  N2    C6   N1   C7      0.00   0.0  0
 IB  CONST_23  C11   C12  C7   C8      0.00   0.0  0
 IB  CONST_24  C11   C10  C9   C8      0.00   0.0  0
 IB  CONST_25  N1    C6   N2   C8      0.00   0.0  0
 IB  CONST_26  C12   C7   C8   C9      0.00   0.0  0
 IB  CONST_27  N1    C7   C8   C9    180.00   0.0  0
 IB  CONST_28  C12   C11  C10  C9      0.00   0.0  0
 IB  CONST_29  C13   C11  C10  C9    180.00   0.0  0
 IB  CONST_30  N2    C8   C9   C10   180.00   0.0  0
 IB  CONST_31  N3    C13  C11  C10     0.00   0.0  0
 IB  CONST_32  N4    C13  C11  C10   180.00   0.0  0
 IB  CONST_33  N1    C7   C12  C11   180.00   0.0  0
 IB  CONST_34  C14   N3   C13  C11   180.00   0.0  0
 IB  CONST_35  C15   N4   C13  C11   180.00   0.0  0
 IB  CONST_36  N2    C8   C7   C12   180.00   0.0  0
 IB  CONST_37  N3    C13  C11  C12   180.00   0.0  0
 IB  CONST_38  N4    C13  C11  C12     0.00   0.0  0
 IB  CONST_39  N2    C8   C7   N1      0.00   0.0  0
 IB  CONST_40  C15   C14  N3   C13     0.00   0.0  0
 IB  CONST_41  C19   C14  N3   C13   180.00   0.0  0
 IB  CONST_42  C14   C15  N4   C13     0.00   0.0  0
 IB  CONST_43  C16   C15  N4   C13   180.00   0.0  0
 IB  CONST_44  C17   C16  C15  C14     0.00   0.0  0
 IB  CONST_45  C17   C18  C19  C14     0.00   0.0  0
 IB  CONST_46  N4    C13  N3   C14     0.00   0.0  0
 IB  CONST_47  C18   C19  C14  C15     0.00   0.0  0
 IB  CONST_48  C18   C17  C16  C15     0.00   0.0  0
 IB  CONST_49  N3    C13  N4   C15     0.00   0.0  0
 IB  CONST_50  C19   C14  C15  C16     0.00   0.0  0
 IB  CONST_51  N3    C14  C15  C16   180.00   0.0  0
 IB  CONST_52  C19   C18  C17  C16     0.00   0.0  0
 IB  CONST_53  N4    C15  C16  C17   180.00   0.0  0
 IB  CONST_54  N3    C14  C19  C18   180.00   0.0  0
 IB  CONST_55  N4    C15  C14  C19   180.00   0.0  0
 IB  CONST_56  N4    C15  C14  N3      0.00   0.0  0
 IB  CONST_57  N6    C18  C19  C14   180.00   0.0  0
 IB  CONST_58  N6    C18  C17  C16   180.00   0.0  0
 IB  CONST_59  I     C4   C5   C1    180.00   0.0  0
 IB  CONST_60  I     C4   CYT  C2    180.00   0.0  0
 IB  CONST_61  O     CYT  C2   C3    180.00   0.0  0
 IB  CONST_62  O     CYT  C4   C5    180.00   0.0  0
 IB  CONST_63  H3    C3   C2   CYT   180.00   0.0  0
 IB  CONST_64  H5    C5   C4   CYT   180.00   0.0  0
 IB  CONST_65  H2    C2   C3   C1    180.00   0.0  0
 IB  CONST_66  HN1   N1   C6   C1      0.00   0.0  0
 IB  CONST_67  H9    C9   C8   C7    180.00   0.0  0
 IB  CONST_68  H12   C12  C7   C8    180.00   0.0  0
 IB  CONST_69  H10   C10  C9   C8    180.00   0.0  0
 IB  CONST_70  HN3   N3   C13  C11     0.00   0.0  0
 IB  CONST_71  H16   C16  C15  C14   180.00   0.0  0
 IB  CONST_72  H19   C19  C14  C15   180.00   0.0  0
 IB  CONST_73  H17   C17  C16  C15   180.00   0.0  0
 IB  Var_01    C20   N6   C18  C17    12.33  30.0  2
 IB  Var_02    C21   C20  N6   C18   163.47  30.0  1
 IB  Var_03    C22   C23  N6   C18  -162.14  30.0  1
 IB  Var_04    N7    C21  C20  N6     56.85  30.0  1
 IB  Var_05    N7    C22  C23  N6    -57.15  30.0  1
 IB  Var_06    HN21  CN2  O    CYT  -178.75  30.0  3

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
 IB  chir_01  N7  C21  C22  C24  positiv

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
 IB  plan-1  CYT  0.020
 IB  plan-1  C1   0.020
 IB  plan-1  C2   0.020
 IB  plan-1  C3   0.020
 IB  plan-1  C4   0.020
 IB  plan-1  C5   0.020
 IB  plan-1  O    0.020
 IB  plan-1  C6   0.020
 IB  plan-1  I    0.020
 IB  plan-1  H2   0.020
 IB  plan-1  H3   0.020
 IB  plan-1  H5   0.020
 IB  plan-2  C1   0.020
 IB  plan-2  C6   0.020
 IB  plan-2  C7   0.020
 IB  plan-2  C8   0.020
 IB  plan-2  C9   0.020
 IB  plan-2  C10  0.020
 IB  plan-2  C11  0.020
 IB  plan-2  C12  0.020
 IB  plan-2  N1   0.020
 IB  plan-2  N2   0.020
 IB  plan-2  C13  0.020
 IB  plan-2  H9   0.020
 IB  plan-2  H10  0.020
 IB  plan-2  H12  0.020
 IB  plan-2  HN1  0.020
 IB  plan-3  C11  0.020
 IB  plan-3  C13  0.020
 IB  plan-3  C14  0.020
 IB  plan-3  C15  0.020
 IB  plan-3  C16  0.020
 IB  plan-3  C17  0.020
 IB  plan-3  C18  0.020
 IB  plan-3  C19  0.020
 IB  plan-3  N3   0.020
 IB  plan-3  N4   0.020
 IB  plan-3  N6   0.020
 IB  plan-3  H16  0.020
 IB  plan-3  H17  0.020
 IB  plan-3  H19  0.020
 IB  plan-3  HN3  0.020

