# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:12:22 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 3,6-bis[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9~{H}-carbazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(\C=C\c2ccc3[nH]c4ccc(/C=C/c5cc[n+](C)cc5)cc4c3c2)cc1
#
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
 BO6  BO6  3,6-bis[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9~{H}-carbazole  ligand  56  31  .  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_BO6
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
 BO6  C17  C  CR16  0  -0.425    5.9590   2.1474   0.2558
 BO6  C18  C  CR16  0   0.096    6.9165   3.1218   0.2205
 BO6  N19  N  NR6   1  -0.429    8.1944   2.8379  -0.0876
 BO6  C31  C  CH3   0  -0.531    9.1885   3.9122  -0.0848
 BO6  C20  C  CR16  0   0.086    8.5535   1.5764  -0.3624
 BO6  C21  C  CR16  0  -0.407    7.6352   0.5601  -0.3430
 BO6  C16  C  CR6   0   0.314    6.2918   0.8142  -0.0362
 BO6  C15  C  C1    0  -0.327    5.3481  -0.2793  -0.0394
 BO6  C14  C  C1    0  -0.263    4.0202  -0.1486   0.1413
 BO6  C7   C  CR6   0   0.158    3.0401  -1.2173   0.1330
 BO6  C6   C  CR16  0  -0.438    1.6879  -0.8746   0.1713
 BO6  C8   C  CR16  0  -0.333    3.4063  -2.5810   0.0781
 BO6  C9   C  CR16  0  -0.277    2.4697  -3.5885   0.0500
 BO6  C2   C  CR56  0   0.347    1.1241  -3.2232   0.0723
 BO6  N1   N  NR15  0  -0.773    0.0094  -4.0109   0.0396
 BO6  C3   C  CR56  0   0.101    0.7257  -1.8724   0.1342
 BO6  C4   C  CR56  0   0.101   -0.7161  -1.8755   0.1326
 BO6  C10  C  CR16  0  -0.438   -1.6825  -0.8818   0.1687
 BO6  C5   C  CR56  0   0.347   -1.1087  -3.2279   0.0692
 BO6  C13  C  CR16  0  -0.277   -2.4527  -3.5988   0.0425
 BO6  C12  C  CR16  0  -0.333   -3.3937  -2.5953   0.0698
 BO6  C11  C  CR6   0   0.159   -3.0332  -1.2302   0.1282
 BO6  C22  C  C1    0  -0.263   -4.0169  -0.1650   0.1383
 BO6  C23  C  C1    0  -0.327   -5.3459  -0.2991  -0.0309
 BO6  C24  C  CR6   0   0.314   -6.2908   0.7935  -0.0257
 BO6  C25  C  CR16  0  -0.407   -7.6409   0.5327  -0.2950
 BO6  C26  C  CR16  0   0.086   -8.5612   1.5475  -0.3098
 BO6  N27  N  NR6   1  -0.429   -8.1975   2.8139  -0.0660
 BO6  C30  C  CH3   0  -0.531   -9.1896   3.8901  -0.0636
 BO6  C28  C  CR16  0   0.097   -6.9124   3.1047   0.2040
 BO6  C29  C  CR16  0  -0.425   -5.9527   2.1326   0.2322
 BO6  H17  H  HCR6  0   0.303    4.9537   2.4423   0.5165
 BO6  H18  H  HCR6  0   0.345    6.6909   4.1552   0.4380
 BO6  H9N  H  HCH3  0   0.293    9.4054   4.2037   0.9396
 BO6  H9O  H  HCH3  0   0.283   10.0961   3.5613  -0.5637
 BO6  H31  H  HCH3  0   0.289    8.8009   4.7640  -0.6356
 BO6  H20  H  HCR6  0   0.345    9.5926   1.4052  -0.5993
 BO6  H21  H  HCR6  0   0.305    7.9702  -0.4402  -0.5769
 BO6  H2   H  H     0   0.270    5.7783  -1.2556  -0.2297
 BO6  H3   H  H     0   0.272    3.6048   0.8425   0.2934
 BO6  H6   H  HCR6  0   0.258    1.3956   0.1682   0.2203
 BO6  H8   H  HCR6  0   0.264    4.4527  -2.8555   0.0649
 BO6  H9   H  HCR6  0   0.275    2.7702  -4.6270   0.0104
 BO6  H1   H  HNR5  0   0.420    0.0115  -5.0173  -0.0054
 BO6  H10  H  HCR6  0   0.258   -1.3951   0.1622   0.2193
 BO6  H13  H  HCR6  0   0.275   -2.7485  -4.6386   0.0011
 BO6  H12  H  HCR6  0   0.264   -4.4389  -2.8741   0.0523
 BO6  H22  H  H     0   0.273   -3.6029   0.8274   0.2850
 BO6  H23  H  H     0   0.270   -5.7770  -1.2775  -0.2083
 BO6  H25  H  HCR6  0   0.305   -7.9800  -0.4721  -0.5024
 BO6  H26  H  HCR6  0   0.346   -9.6055   1.3705  -0.5183
 BO6  H30  H  HCH3  0   0.293   -9.3384   4.2437   0.9533
 BO6  H9L  H  HCH3  0   0.289   -8.8382   4.7059  -0.6885
 BO6  H9M  H  HCH3  0   0.283  -10.1269   3.5145  -0.4588
 BO6  H28  H  HCR6  0   0.345   -6.6834   4.1421   0.3973
 BO6  H29  H  HCR6  0   0.303   -4.9414   2.4343   0.4600

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
 BO6  C30  N27  single    1.464  0.020  1.464
 BO6  C28  N27  aromatic  1.345  0.020  1.345
 BO6  C28  C29  aromatic  1.366  0.020  1.366
 BO6  N27  C26  aromatic  1.340  0.020  1.340
 BO6  C29  C24  aromatic  1.405  0.020  1.405
 BO6  C26  C25  aromatic  1.370  0.020  1.370
 BO6  C24  C25  aromatic  1.401  0.020  1.401
 BO6  C24  C23  single    1.445  0.020  1.445
 BO6  C20  C21  aromatic  1.370  0.020  1.370
 BO6  C20  N19  aromatic  1.340  0.020  1.340
 BO6  C23  C22  double    1.346  0.020  1.346
 BO6  C31  N19  single    1.464  0.020  1.464
 BO6  C21  C16  aromatic  1.401  0.020  1.401
 BO6  C22  C11  single    1.450  0.020  1.450
 BO6  N19  C18  aromatic  1.345  0.020  1.345
 BO6  C16  C15  single    1.444  0.020  1.444
 BO6  C16  C17  aromatic  1.405  0.020  1.405
 BO6  C18  C17  aromatic  1.367  0.020  1.367
 BO6  C15  C14  double    1.346  0.020  1.346
 BO6  C10  C11  aromatic  1.396  0.020  1.396
 BO6  C10  C4   aromatic  1.387  0.020  1.387
 BO6  C11  C12  aromatic  1.413  0.020  1.413
 BO6  C14  C7   single    1.450  0.020  1.450
 BO6  C6   C7   aromatic  1.396  0.020  1.396
 BO6  C6   C3   aromatic  1.387  0.020  1.387
 BO6  C7   C8   aromatic  1.413  0.020  1.413
 BO6  C4   C3   aromatic  1.442  0.020  1.442
 BO6  C4   C5   aromatic  1.410  0.020  1.410
 BO6  C12  C13  aromatic  1.376  0.020  1.376
 BO6  C3   C2   aromatic  1.410  0.020  1.410
 BO6  C5   C13  aromatic  1.395  0.020  1.395
 BO6  C5   N1   aromatic  1.365  0.020  1.365
 BO6  C8   C9   aromatic  1.376  0.020  1.376
 BO6  C2   C9   aromatic  1.394  0.020  1.394
 BO6  C2   N1   aromatic  1.365  0.020  1.365
 BO6  C17  H17  single    0.930  0.020  1.080
 BO6  C18  H18  single    0.930  0.020  1.080
 BO6  C31  H9N  single    0.970  0.020  1.090
 BO6  C31  H9O  single    0.970  0.020  1.090
 BO6  C31  H31  single    0.970  0.020  1.090
 BO6  C20  H20  single    0.930  0.020  1.080
 BO6  C21  H21  single    0.930  0.020  1.080
 BO6  C15  H2   single    0.930  0.020  1.080
 BO6  C14  H3   single    0.930  0.020  1.080
 BO6  C6   H6   single    0.930  0.020  1.080
 BO6  C8   H8   single    0.930  0.020  1.080
 BO6  C9   H9   single    0.930  0.020  1.080
 BO6  N1   H1   single    0.860  0.020  1.020
 BO6  C10  H10  single    0.930  0.020  1.080
 BO6  C13  H13  single    0.930  0.020  1.080
 BO6  C12  H12  single    0.930  0.020  1.080
 BO6  C22  H22  single    0.930  0.020  1.080
 BO6  C23  H23  single    0.930  0.020  1.080
 BO6  C25  H25  single    0.930  0.020  1.080
 BO6  C26  H26  single    0.930  0.020  1.080
 BO6  C30  H30  single    0.970  0.020  1.090
 BO6  C30  H9L  single    0.970  0.020  1.090
 BO6  C30  H9M  single    0.970  0.020  1.090
 BO6  C28  H28  single    0.930  0.020  1.080
 BO6  C29  H29  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
 BO6  H17  C17  C16  122.01  3.000
 BO6  H17  C17  C18  117.64  3.000
 BO6  C16  C17  C18  120.36  3.000
 BO6  H18  C18  N19  116.53  3.000
 BO6  H18  C18  C17  122.06  3.000
 BO6  N19  C18  C17  121.41  3.000
 BO6  C20  N19  C31  120.62  3.000
 BO6  C31  N19  C18  119.34  3.000
 BO6  C20  N19  C18  120.02  3.000
 BO6  H31  C31  H9O  109.18  3.000
 BO6  H31  C31  H9N  109.82  3.000
 BO6  H9O  C31  H9N  109.63  3.000
 BO6  H31  C31  N19  109.41  3.000
 BO6  H9O  C31  N19  109.27  3.000
 BO6  H9N  C31  N19  109.52  3.000
 BO6  H20  C20  C21  122.05  3.000
 BO6  H20  C20  N19  116.89  3.000
 BO6  C21  C20  N19  121.05  3.000
 BO6  H21  C21  C16  120.83  3.000
 BO6  H21  C21  C20  118.42  3.000
 BO6  C16  C21  C20  120.75  3.000
 BO6  C15  C16  C21  119.25  3.000
 BO6  C15  C16  C17  124.34  3.000
 BO6  C21  C16  C17  116.41  3.000
 BO6  H2   C15  C14  120.17  3.000
 BO6  H2   C15  C16  115.03  3.000
 BO6  C14  C15  C16  124.79  3.000
 BO6  H3   C14  C7   114.53  3.000
 BO6  H3   C14  C15  119.01  3.000
 BO6  C7   C14  C15  126.46  3.000
 BO6  C8   C7   C6   119.28  3.000
 BO6  C8   C7   C14  122.43  3.000
 BO6  C6   C7   C14  118.28  3.000
 BO6  H6   C6   C3   120.42  3.000
 BO6  H6   C6   C7   119.91  3.000
 BO6  C3   C6   C7   119.66  3.000
 BO6  H8   C8   C9   118.19  3.000
 BO6  H8   C8   C7   119.73  3.000
 BO6  C9   C8   C7   122.08  3.000
 BO6  H9   C9   C2   121.33  3.000
 BO6  H9   C9   C8   120.97  3.000
 BO6  C2   C9   C8   117.70  3.000
 BO6  C3   C2   N1   108.85  3.000
 BO6  N1   C2   C9   129.52  3.000
 BO6  C3   C2   C9   121.63  3.000
 BO6  H1   N1   C5   125.14  3.000
 BO6  H1   N1   C2   125.15  3.000
 BO6  C5   N1   C2   109.71  3.000
 BO6  C4   C3   C2   106.29  3.000
 BO6  C2   C3   C6   119.65  3.000
 BO6  C4   C3   C6   134.06  3.000
 BO6  C5   C4   C10  119.64  3.000
 BO6  C5   C4   C3   106.30  3.000
 BO6  C10  C4   C3   134.06  3.000
 BO6  H10  C10  C11  119.89  3.000
 BO6  H10  C10  C4   120.44  3.000
 BO6  C11  C10  C4   119.67  3.000
 BO6  C13  C5   C4   121.63  3.000
 BO6  C13  C5   N1   129.52  3.000
 BO6  C4   C5   N1   108.85  3.000
 BO6  H13  C13  C12  120.98  3.000
 BO6  H13  C13  C5   121.32  3.000
 BO6  C12  C13  C5   117.70  3.000
 BO6  H12  C12  C11  119.74  3.000
 BO6  H12  C12  C13  118.19  3.000
 BO6  C11  C12  C13  122.07  3.000
 BO6  C22  C11  C12  122.47  3.000
 BO6  C12  C11  C10  119.29  3.000
 BO6  C22  C11  C10  118.23  3.000
 BO6  H22  C22  C23  118.98  3.000
 BO6  H22  C22  C11  114.45  3.000
 BO6  C23  C22  C11  126.56  3.000
 BO6  H23  C23  C24  115.04  3.000
 BO6  H23  C23  C22  120.20  3.000
 BO6  C24  C23  C22  124.74  3.000
 BO6  C29  C24  C25  116.40  3.000
 BO6  C25  C24  C23  119.26  3.000
 BO6  C29  C24  C23  124.35  3.000
 BO6  H25  C25  C26  118.42  3.000
 BO6  H25  C25  C24  120.82  3.000
 BO6  C26  C25  C24  120.76  3.000
 BO6  H26  C26  N27  116.91  3.000
 BO6  H26  C26  C25  122.04  3.000
 BO6  N27  C26  C25  121.05  3.000
 BO6  C28  N27  C30  119.23  3.000
 BO6  C28  N27  C26  120.02  3.000
 BO6  C30  N27  C26  120.75  3.000
 BO6  H9M  C30  H9L  109.27  3.000
 BO6  H9M  C30  H30  109.59  3.000
 BO6  H9L  C30  H30  109.77  3.000
 BO6  H9M  C30  N27  109.30  3.000
 BO6  H9L  C30  N27  109.40  3.000
 BO6  H30  C30  N27  109.49  3.000
 BO6  H28  C28  C29  122.07  3.000
 BO6  H28  C28  N27  116.51  3.000
 BO6  C29  C28  N27  121.43  3.000
 BO6  H29  C29  C28  117.61  3.000
 BO6  H29  C29  C24  122.04  3.000
 BO6  C28  C29  C24  120.35  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
 BO6  CONST_01  C20  C21  C16  C17     0.00   0.0  0
 BO6  CONST_02  C20  N19  C18  C17     0.00   0.0  0
 BO6  CONST_03  C21  C20  N19  C18     0.00   0.0  0
 BO6  CONST_04  C21  C16  C17  C18     0.00   0.0  0
 BO6  CONST_05  C16  C21  C20  N19     0.00   0.0  0
 BO6  CONST_06  C16  C17  C18  N19     0.00   0.0  0
 BO6  CONST_07  C4   C3   C6   C7    180.00   0.0  0
 BO6  CONST_08  C2   C3   C6   C7      0.00   0.0  0
 BO6  CONST_09  C2   C9   C8   C7      0.00   0.0  0
 BO6  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 BO6  CONST_11  C10  C4   C3   C6      0.00   0.0  0
 BO6  CONST_12  C5   C4   C3   C6    180.00   0.0  0
 BO6  CONST_13  C9   C2   C3   C6      0.00   0.0  0
 BO6  CONST_14  N1   C2   C3   C6    180.00   0.0  0
 BO6  CONST_15  C3   C6   C7   C8      0.00   0.0  0
 BO6  CONST_16  C3   C2   C9   C8      0.00   0.0  0
 BO6  CONST_17  N1   C2   C9   C8    180.00   0.0  0
 BO6  CONST_18  C4   C3   C2   C9    180.00   0.0  0
 BO6  CONST_19  C5   N1   C2   C9    180.00   0.0  0
 BO6  CONST_20  C10  C4   C3   C2    180.00   0.0  0
 BO6  CONST_21  C5   C4   C3   C2      0.00   0.0  0
 BO6  CONST_22  C4   C5   N1   C2      0.00   0.0  0
 BO6  CONST_23  C13  C5   N1   C2    180.00   0.0  0
 BO6  CONST_24  C10  C4   C5   N1    180.00   0.0  0
 BO6  CONST_25  C3   C4   C5   N1      0.00   0.0  0
 BO6  CONST_26  C12  C13  C5   N1    180.00   0.0  0
 BO6  CONST_27  C4   C3   C2   N1      0.00   0.0  0
 BO6  CONST_28  C11  C10  C4   C3    180.00   0.0  0
 BO6  CONST_29  C13  C5   C4   C3    180.00   0.0  0
 BO6  CONST_30  C5   N1   C2   C3      0.00   0.0  0
 BO6  CONST_31  C12  C11  C10  C4      0.00   0.0  0
 BO6  CONST_32  C12  C13  C5   C4      0.00   0.0  0
 BO6  CONST_33  C13  C12  C11  C10     0.00   0.0  0
 BO6  CONST_34  C13  C5   C4   C10     0.00   0.0  0
 BO6  CONST_35  C11  C10  C4   C5      0.00   0.0  0
 BO6  CONST_36  C11  C12  C13  C5      0.00   0.0  0
 BO6  CONST_37  N27  C28  C29  C24     0.00   0.0  0
 BO6  CONST_38  N27  C26  C25  C24     0.00   0.0  0
 BO6  CONST_39  C28  N27  C26  C25     0.00   0.0  0
 BO6  CONST_40  C28  C29  C24  C25     0.00   0.0  0
 BO6  CONST_41  C29  C28  N27  C26     0.00   0.0  0
 BO6  CONST_42  C29  C24  C25  C26     0.00   0.0  0
 BO6  CONST_43  C31  N19  C18  C17   180.00   0.0  0
 BO6  CONST_44  C15  C16  C17  C18   180.00   0.0  0
 BO6  CONST_45  C21  C20  N19  C31   180.00   0.0  0
 BO6  CONST_46  C15  C16  C21  C20   180.00   0.0  0
 BO6  CONST_47  C3   C6   C7   C14   180.00   0.0  0
 BO6  CONST_48  C9   C8   C7   C14   180.00   0.0  0
 BO6  CONST_49  C22  C11  C10  C4    180.00   0.0  0
 BO6  CONST_50  C22  C11  C12  C13   180.00   0.0  0
 BO6  CONST_51  C28  C29  C24  C23   180.00   0.0  0
 BO6  CONST_52  C26  C25  C24  C23   180.00   0.0  0
 BO6  CONST_53  C30  N27  C26  C25   180.00   0.0  0
 BO6  CONST_54  C29  C28  N27  C30   180.00   0.0  0
 BO6  CONST_55  H21  C21  C16  C17   180.00   0.0  0
 BO6  CONST_56  H20  C20  N19  C18   180.00   0.0  0
 BO6  CONST_57  H17  C17  C18  N19   180.00   0.0  0
 BO6  CONST_58  H18  C18  N19  C20   180.00   0.0  0
 BO6  CONST_59  H9   C9   C8   C7    180.00   0.0  0
 BO6  CONST_60  H8   C8   C7   C6    180.00   0.0  0
 BO6  CONST_61  H6   C6   C7   C8    180.00   0.0  0
 BO6  CONST_62  H1   N1   C2   C9      0.00   0.0  0
 BO6  CONST_63  H13  C13  C5   N1      0.00   0.0  0
 BO6  CONST_64  H10  C10  C4   C3      0.00   0.0  0
 BO6  CONST_65  H12  C12  C11  C10   180.00   0.0  0
 BO6  CONST_66  H28  C28  C29  C24   180.00   0.0  0
 BO6  CONST_67  H26  C26  C25  C24   180.00   0.0  0
 BO6  CONST_68  H29  C29  C24  C25   180.00   0.0  0
 BO6  CONST_69  H25  C25  C26  N27   180.00   0.0  0
 BO6  Var_01    C7   C14  C15  C16   179.40   0.0  2
 BO6  Var_02    C24  C23  C22  C11  -179.40   0.0  2
 BO6  Var_03    C14  C15  C16  C17     4.99  30.0  2
 BO6  Var_04    C6   C7   C14  C15  -172.11  30.0  2
 BO6  Var_05    C23  C22  C11  C10   172.80  30.0  2
 BO6  Var_06    C29  C24  C23  C22    -3.76  30.0  2
 BO6  Var_07    H9N  C31  N19  C18    72.53  30.0  2
 BO6  Var_08    H30  C30  N27  C26   109.47  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
 BO6  plan-1  C17  0.020
 BO6  plan-1  C18  0.020
 BO6  plan-1  N19  0.020
 BO6  plan-1  C31  0.020
 BO6  plan-1  C20  0.020
 BO6  plan-1  C21  0.020
 BO6  plan-1  C16  0.020
 BO6  plan-1  C15  0.020
 BO6  plan-1  H17  0.020
 BO6  plan-1  H18  0.020
 BO6  plan-1  H20  0.020
 BO6  plan-1  H21  0.020
 BO6  plan-2  C23  0.020
 BO6  plan-2  C24  0.020
 BO6  plan-2  C25  0.020
 BO6  plan-2  C26  0.020
 BO6  plan-2  N27  0.020
 BO6  plan-2  C30  0.020
 BO6  plan-2  C28  0.020
 BO6  plan-2  C29  0.020
 BO6  plan-2  H25  0.020
 BO6  plan-2  H26  0.020
 BO6  plan-2  H28  0.020
 BO6  plan-2  H29  0.020
 BO6  plan-3  C14  0.020
 BO6  plan-3  C7   0.020
 BO6  plan-3  C6   0.020
 BO6  plan-3  C8   0.020
 BO6  plan-3  C9   0.020
 BO6  plan-3  C2   0.020
 BO6  plan-3  N1   0.020
 BO6  plan-3  C3   0.020
 BO6  plan-3  C4   0.020
 BO6  plan-3  C10  0.020
 BO6  plan-3  C5   0.020
 BO6  plan-3  C13  0.020
 BO6  plan-3  C12  0.020
 BO6  plan-3  C11  0.020
 BO6  plan-3  C22  0.020
 BO6  plan-3  H6   0.020
 BO6  plan-3  H8   0.020
 BO6  plan-3  H9   0.020
 BO6  plan-3  H1   0.020
 BO6  plan-3  H10  0.020
 BO6  plan-3  H13  0.020
 BO6  plan-3  H12  0.020
 BO6  plan-4  C11  0.020
 BO6  plan-4  C22  0.020
 BO6  plan-4  C23  0.020
 BO6  plan-4  C24  0.020
 BO6  plan-4  H22  0.020
 BO6  plan-4  H23  0.020
 BO6  plan-5  C16  0.020
 BO6  plan-5  C15  0.020
 BO6  plan-5  C14  0.020
 BO6  plan-5  C7   0.020
 BO6  plan-5  H2   0.020
 BO6  plan-5  H3   0.020

