# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 07:25:14 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1nccc(n1)c2cccnc2Oc3ccc(Nc4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36
#
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
 K11  K11  N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine  ligand  59  39  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K11
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
 K11  C38   C  CH3   0  -0.509   7.0302   3.6496   3.0326
 K11  N37   N  NH1   0  -0.649   6.2155   3.1524   1.9549
 K11  C35   C  CR6   0   0.581   6.5498   2.1046   1.1864
 K11  N30   N  N     0  -0.468   5.6658   1.7415   0.2461
 K11  N34   N  N     0  -0.462   7.7303   1.5164   1.4137
 K11  C33   C  CR16  0  -0.010   8.0302   0.4921   0.6322
 K11  C32   C  CR16  0  -0.396   7.1936   0.0289  -0.3670
 K11  C31   C  CR6   0   0.267   5.9877   0.7126  -0.5180
 K11  C24   C  CR6   0  -0.105   5.0354   0.3078  -1.5724
 K11  C25   C  CR16  0  -0.169   5.4719   0.0756  -2.8672
 K11  C26   C  CR16  0  -0.339   4.5715  -0.3058  -3.8540
 K11  C27   C  CR16  0  -0.054   3.2474  -0.4528  -3.4932
 K11  N28   N  N     0  -0.433   2.8072  -0.2525  -2.2531
 K11  C29   C  CR6   0   0.491   3.6654   0.1159  -1.3341
 K11  O36   O  O2    0  -0.508   3.2268   0.2904  -0.0710
 K11  C20   C  CR6   0   0.318   1.9345  -0.0612   0.2376
 K11  C21   C  CR16  0  -0.337   0.9469   0.8771   0.2078
 K11  C22   C  CR16  0  -0.305  -0.3585   0.5418   0.6021
 K11  C13   C  CR66  0   0.047   1.6730  -1.3900   0.6457
 K11  C18   C  CR16  0  -0.301   2.6878  -2.3741   0.6988
 K11  C17   C  CR16  0  -0.251   2.3955  -3.6593   1.0629
 K11  C16   C  CR16  0  -0.245   1.0737  -4.0211   1.3832
 K11  C15   C  CR16  0  -0.307   0.0749  -3.0863   1.3561
 K11  C14   C  CR66  0   0.049   0.3436  -1.7421   1.0050
 K11  C23   C  CR6   0   0.305  -0.6678  -0.7371   0.9895
 K11  N19   N  NH1   0  -0.809  -1.9588  -1.0852   1.4060
 K11  C12   C  CR5   0   0.700  -3.1090  -0.6815   0.8206
 K11  N5    N  NR15  0  -0.746  -4.3117  -1.0157   1.3642
 K11  C7    C  CR56  0   0.367  -5.2804  -0.4951   0.5415
 K11  C8    C  CR16  0  -0.342  -6.6586  -0.5335   0.5886
 K11  C9    C  CR6   0  -0.233  -7.3364   0.1084  -0.4456
 K11  C39   C  CT    0   1.044  -8.8279   0.1476  -0.4306
 K11  F2    F  F     0  -0.319  -9.3006   1.2539   0.1727
 K11  F3    F  F     0  -0.311  -9.3521   0.1424  -1.6640
 K11  F1    F  F     0  -0.310  -9.3619  -0.8929   0.2229
 K11  C10   C  CR16  0  -0.288  -6.6449   0.7645  -1.4707
 K11  C11   C  CR16  0  -0.337  -5.2606   0.7930  -1.5007
 K11  C6    C  CR56  0   0.177  -4.5637   0.1524  -0.4820
 K11  N4    N  N     0  -0.512  -3.2152   0.0198  -0.2811
 K11  H38   H  HCH3  0   0.235   8.0225   3.9410   2.6875
 K11  H38A  H  HCH3  0   0.250   6.5426   4.5274   3.4472
 K11  H38B  H  HCH3  0   0.231   7.1535   2.9163   3.8321
 K11  HN37  H  HNH1  0   0.396   5.3062   3.5539   1.8051
 K11  H33   H  HCR6  0   0.269   8.9842   0.0090   0.8156
 K11  H32   H  HCR6  0   0.271   7.4570  -0.8237  -0.9752
 K11  H25   H  HCR6  0   0.278   6.5193   0.2075  -3.1076
 K11  H26   H  HCR6  0   0.275   4.8910  -0.4802  -4.8712
 K11  H27   H  HCR6  0   0.274   2.5028  -0.7460  -4.2238
 K11  H21   H  HCR6  0   0.276   1.1682   1.8908  -0.0999
 K11  H22   H  HCR6  0   0.274  -1.1187   1.3087   0.5978
 K11  H18   H  HCR6  0   0.253   3.7084  -2.1102   0.4570
 K11  H17   H  HCR6  0   0.264   3.1809  -4.4021   1.0995
 K11  H16   H  HCR6  0   0.265   0.8447  -5.0447   1.6478
 K11  H15   H  HCR6  0   0.250  -0.9341  -3.3943   1.5936
 K11  HN19  H  HNH1  0   0.418  -2.0421  -1.6903   2.2072
 K11  HN5   H  HNR5  0   0.424  -4.4624  -1.5482   2.2065
 K11  H8    H  HCR6  0   0.279  -7.1763  -1.0421   1.3907
 K11  H10   H  HCR6  0   0.265  -7.1895   1.2559  -2.2656
 K11  H11   H  HCR6  0   0.260  -4.7361   1.2956  -2.3023

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
 K11  C38  N37   single    1.440  0.020  1.440
 K11  N37  C35   single    1.342  0.020  1.342
 K11  C35  N30   aromatic  1.341  0.020  1.341
 K11  C35  N34   aromatic  1.338  0.020  1.338
 K11  N30  C31   aromatic  1.321  0.020  1.321
 K11  N34  C33   aromatic  1.323  0.020  1.323
 K11  C33  C32   aromatic  1.383  0.020  1.383
 K11  C32  C31   aromatic  1.394  0.020  1.394
 K11  C31  C24   single    1.477  0.020  1.477
 K11  C24  C25   aromatic  1.386  0.020  1.386
 K11  C24  C29   aromatic  1.404  0.020  1.404
 K11  C25  C26   aromatic  1.389  0.020  1.389
 K11  C26  C27   aromatic  1.380  0.020  1.380
 K11  C27  N28   aromatic  1.331  0.020  1.331
 K11  N28  C29   aromatic  1.310  0.020  1.310
 K11  C29  O36   single    1.348  0.020  1.348
 K11  O36  C20   single    1.374  0.020  1.374
 K11  C20  C21   aromatic  1.363  0.020  1.363
 K11  C20  C13   aromatic  1.414  0.020  1.414
 K11  C21  C22   aromatic  1.404  0.020  1.404
 K11  C22  C23   aromatic  1.372  0.020  1.372
 K11  C13  C18   aromatic  1.415  0.020  1.415
 K11  C13  C14   aromatic  1.421  0.020  1.421
 K11  C18  C17   aromatic  1.367  0.020  1.367
 K11  C17  C16   aromatic  1.407  0.020  1.407
 K11  C16  C15   aromatic  1.368  0.020  1.368
 K11  C15  C14   aromatic  1.415  0.020  1.415
 K11  C14  C23   aromatic  1.426  0.020  1.426
 K11  C23  N19   single    1.400  0.020  1.400
 K11  N19  C12   single    1.352  0.020  1.352
 K11  C12  N5    aromatic  1.362  0.020  1.362
 K11  C12  N4    aromatic  1.310  0.020  1.310
 K11  N5   C7    aromatic  1.373  0.020  1.373
 K11  C7   C8    aromatic  1.380  0.020  1.380
 K11  C7   C6    aromatic  1.407  0.020  1.407
 K11  C8   C9    aromatic  1.393  0.020  1.393
 K11  C9   C39   single    1.492  0.020  1.492
 K11  C9   C10   aromatic  1.400  0.020  1.400
 K11  C39  F2    single    1.346  0.020  1.346
 K11  C39  F3    single    1.340  0.020  1.340
 K11  C39  F1    single    1.340  0.020  1.340
 K11  C10  C11   aromatic  1.385  0.020  1.385
 K11  C11  C6    aromatic  1.391  0.020  1.391
 K11  C6   N4    aromatic  1.370  0.020  1.370
 K11  C38  H38   single    0.970  0.020  1.090
 K11  C38  H38A  single    0.970  0.020  1.090
 K11  C38  H38B  single    0.970  0.020  1.090
 K11  N37  HN37  single    0.860  0.020  1.020
 K11  C33  H33   single    0.930  0.020  1.080
 K11  C32  H32   single    0.930  0.020  1.080
 K11  C25  H25   single    0.930  0.020  1.080
 K11  C26  H26   single    0.930  0.020  1.080
 K11  C27  H27   single    0.930  0.020  1.080
 K11  C21  H21   single    0.930  0.020  1.080
 K11  C22  H22   single    0.930  0.020  1.080
 K11  C18  H18   single    0.930  0.020  1.080
 K11  C17  H17   single    0.930  0.020  1.080
 K11  C16  H16   single    0.930  0.020  1.080
 K11  C15  H15   single    0.930  0.020  1.080
 K11  N19  HN19  single    0.860  0.020  1.020
 K11  N5   HN5   single    0.860  0.020  1.020
 K11  C8   H8    single    0.930  0.020  1.080
 K11  C10  H10   single    0.930  0.020  1.080
 K11  C11  H11   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
 K11  H38B  C38  H38A  108.30  3.000
 K11  H38B  C38  H38   107.97  3.000
 K11  H38A  C38  H38   108.26  3.000
 K11  H38B  C38  N37   112.34  3.000
 K11  H38A  C38  N37   108.10  3.000
 K11  H38   C38  N37   111.74  3.000
 K11  HN37  N37  C35   116.87  3.000
 K11  HN37  N37  C38   119.05  3.000
 K11  C35   N37  C38   123.88  3.000
 K11  N34   C35  N30   125.56  3.000
 K11  N34   C35  N37   117.76  3.000
 K11  N30   C35  N37   116.67  3.000
 K11  C31   N30  C35   117.12  3.000
 K11  C33   N34  C35   116.10  3.000
 K11  H33   C33  C32   120.32  3.000
 K11  H33   C33  N34   116.37  3.000
 K11  C32   C33  N34   123.30  3.000
 K11  H32   C32  C31   122.48  3.000
 K11  H32   C32  C33   121.58  3.000
 K11  C31   C32  C33   115.92  3.000
 K11  C24   C31  C32   120.03  3.000
 K11  C24   C31  N30   117.97  3.000
 K11  C32   C31  N30   121.99  3.000
 K11  C29   C24  C25   116.30  3.000
 K11  C29   C24  C31   123.06  3.000
 K11  C25   C24  C31   120.64  3.000
 K11  H25   C25  C26   120.18  3.000
 K11  H25   C25  C24   119.45  3.000
 K11  C26   C25  C24   120.37  3.000
 K11  H26   C26  C27   120.84  3.000
 K11  H26   C26  C25   121.43  3.000
 K11  C27   C26  C25   117.73  3.000
 K11  H27   C27  N28   116.21  3.000
 K11  H27   C27  C26   120.78  3.000
 K11  N28   C27  C26   123.01  3.000
 K11  C29   N28  C27   118.63  3.000
 K11  O36   C29  N28   118.71  3.000
 K11  O36   C29  C24   117.31  3.000
 K11  N28   C29  C24   123.96  3.000
 K11  C20   O36  C29   118.88  3.000
 K11  C13   C20  C21   121.28  3.000
 K11  C13   C20  O36   118.61  3.000
 K11  C21   C20  O36   120.03  3.000
 K11  H21   C21  C22   119.57  3.000
 K11  H21   C21  C20   120.20  3.000
 K11  C22   C21  C20   120.22  3.000
 K11  H22   C22  C23   120.30  3.000
 K11  H22   C22  C21   118.94  3.000
 K11  C23   C22  C21   120.77  3.000
 K11  C14   C13  C18   119.28  3.000
 K11  C14   C13  C20   118.59  3.000
 K11  C18   C13  C20   122.13  3.000
 K11  H18   C18  C17   119.38  3.000
 K11  H18   C18  C13   119.92  3.000
 K11  C17   C18  C13   120.70  3.000
 K11  H17   C17  C16   119.85  3.000
 K11  H17   C17  C18   119.95  3.000
 K11  C16   C17  C18   120.20  3.000
 K11  H16   C16  C15   119.79  3.000
 K11  H16   C16  C17   119.85  3.000
 K11  C15   C16  C17   120.36  3.000
 K11  H15   C15  C14   120.15  3.000
 K11  H15   C15  C16   118.83  3.000
 K11  C14   C15  C16   121.01  3.000
 K11  C23   C14  C15   122.51  3.000
 K11  C23   C14  C13   119.08  3.000
 K11  C15   C14  C13   118.40  3.000
 K11  N19   C23  C14   118.38  3.000
 K11  N19   C23  C22   121.58  3.000
 K11  C14   C23  C22   120.02  3.000
 K11  HN19  N19  C12   116.95  3.000
 K11  HN19  N19  C23   117.52  3.000
 K11  C12   N19  C23   125.53  3.000
 K11  N4    C12  N5    113.29  3.000
 K11  N4    C12  N19   126.35  3.000
 K11  N5    C12  N19   120.35  3.000
 K11  HN5   N5   C7    126.54  3.000
 K11  HN5   N5   C12   126.55  3.000
 K11  C7    N5   C12   106.91  3.000
 K11  C6    C7   C8    123.12  3.000
 K11  C6    C7   N5    104.53  3.000
 K11  C8    C7   N5    132.35  3.000
 K11  H8    C8   C9    122.29  3.000
 K11  H8    C8   C7    121.10  3.000
 K11  C9    C8   C7    116.61  3.000
 K11  C10   C9   C39   119.26  3.000
 K11  C10   C9   C8    121.28  3.000
 K11  C39   C9   C8    119.41  3.000
 K11  F1    C39  F3    106.86  3.000
 K11  F1    C39  F2    106.25  3.000
 K11  F3    C39  F2    106.16  3.000
 K11  F1    C39  C9    112.52  3.000
 K11  F3    C39  C9    112.43  3.000
 K11  F2    C39  C9    112.16  3.000
 K11  H10   C10  C11   118.55  3.000
 K11  H10   C10  C9    120.16  3.000
 K11  C11   C10  C9    121.28  3.000
 K11  H11   C11  C6    120.93  3.000
 K11  H11   C11  C10   120.68  3.000
 K11  C6    C11  C10   118.40  3.000
 K11  N4    C6   C11   130.19  3.000
 K11  N4    C6   C7    110.50  3.000
 K11  C11   C6   C7    119.31  3.000
 K11  C6    N4   C12   104.77  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
 K11  CONST_01  C32   C31  N30  C35     0.00   0.0  0
 K11  CONST_02  C24   C31  N30  C35   180.00   0.0  0
 K11  CONST_03  C32   C33  N34  C35     0.00   0.0  0
 K11  CONST_04  C33   N34  C35  N30     0.00   0.0  0
 K11  CONST_05  C33   C32  C31  N30     0.00   0.0  0
 K11  CONST_08  C31   N30  C35  N34     0.00   0.0  0
 K11  CONST_09  C31   C32  C33  N34     0.00   0.0  0
 K11  CONST_10  C24   C31  C32  C33   180.00   0.0  0
 K11  CONST_13  C26   C25  C24  C31   180.00   0.0  0
 K11  CONST_14  N28   C29  C24  C31   180.00   0.0  0
 K11  CONST_15  C27   C26  C25  C24     0.00   0.0  0
 K11  CONST_16  C27   N28  C29  C24     0.00   0.0  0
 K11  CONST_17  N28   C29  C24  C25     0.00   0.0  0
 K11  CONST_18  N28   C27  C26  C25     0.00   0.0  0
 K11  CONST_19  C29   C24  C25  C26     0.00   0.0  0
 K11  CONST_20  C29   N28  C27  C26     0.00   0.0  0
 K11  CONST_21  C23   C22  C21  C20     0.00   0.0  0
 K11  CONST_22  C17   C18  C13  C20   180.00   0.0  0
 K11  CONST_23  C15   C14  C13  C20   180.00   0.0  0
 K11  CONST_24  C23   C14  C13  C20     0.00   0.0  0
 K11  CONST_25  C18   C13  C20  C21   180.00   0.0  0
 K11  CONST_26  C14   C13  C20  C21     0.00   0.0  0
 K11  CONST_27  C14   C23  C22  C21     0.00   0.0  0
 K11  CONST_28  C13   C20  C21  C22     0.00   0.0  0
 K11  CONST_29  C13   C14  C23  C22     0.00   0.0  0
 K11  CONST_30  C15   C14  C23  C22   180.00   0.0  0
 K11  CONST_31  C16   C17  C18  C13     0.00   0.0  0
 K11  CONST_32  C16   C15  C14  C13     0.00   0.0  0
 K11  CONST_33  C15   C14  C13  C18     0.00   0.0  0
 K11  CONST_34  C23   C14  C13  C18   180.00   0.0  0
 K11  CONST_35  C15   C16  C17  C18     0.00   0.0  0
 K11  CONST_36  C14   C13  C18  C17     0.00   0.0  0
 K11  CONST_37  C14   C15  C16  C17     0.00   0.0  0
 K11  CONST_38  C23   C14  C15  C16   180.00   0.0  0
 K11  CONST_39  C8    C7   N5   C12   180.00   0.0  0
 K11  CONST_40  C6    C7   N5   C12     0.00   0.0  0
 K11  CONST_41  C7    C6   N4   C12     0.00   0.0  0
 K11  CONST_42  C11   C6   N4   C12   180.00   0.0  0
 K11  CONST_43  C6    N4   C12  N5      0.00   0.0  0
 K11  CONST_44  C9    C8   C7   N5    180.00   0.0  0
 K11  CONST_45  C11   C6   C7   N5    180.00   0.0  0
 K11  CONST_46  N4    C6   C7   N5      0.00   0.0  0
 K11  CONST_47  N4    C12  N5   C7      0.00   0.0  0
 K11  CONST_48  C10   C9   C8   C7      0.00   0.0  0
 K11  CONST_49  C10   C11  C6   C7      0.00   0.0  0
 K11  CONST_50  C11   C6   C7   C8      0.00   0.0  0
 K11  CONST_51  N4    C6   C7   C8    180.00   0.0  0
 K11  CONST_52  C11   C10  C9   C8      0.00   0.0  0
 K11  CONST_53  C6    C7   C8   C9      0.00   0.0  0
 K11  CONST_54  C6    C11  C10  C9      0.00   0.0  0
 K11  CONST_55  N4    C6   C11  C10   180.00   0.0  0
 K11  CONST_56  C31   N30  C35  N37   180.00   0.0  0
 K11  CONST_57  C33   N34  C35  N37   180.00   0.0  0
 K11  CONST_58  O36   C29  C24  C31     0.00   0.0  0
 K11  CONST_59  O36   C29  C24  C25   180.00   0.0  0
 K11  CONST_60  O36   C29  N28  C27   180.00   0.0  0
 K11  CONST_61  C22   C21  C20  O36   180.00   0.0  0
 K11  CONST_62  C18   C13  C20  O36     0.00   0.0  0
 K11  CONST_63  C14   C13  C20  O36   180.00   0.0  0
 K11  CONST_64  N19   C23  C22  C21   180.00   0.0  0
 K11  CONST_65  N19   C23  C14  C13   180.00   0.0  0
 K11  CONST_66  N19   C23  C14  C15     0.00   0.0  0
 K11  CONST_67  C7    N5   C12  N19   180.00   0.0  0
 K11  CONST_68  C6    N4   C12  N19   180.00   0.0  0
 K11  CONST_69  C39   C9   C8   C7    180.00   0.0  0
 K11  CONST_70  C11   C10  C9   C39   180.00   0.0  0
 K11  CONST_71  H33   C33  N34  C35   180.00   0.0  0
 K11  CONST_72  H32   C32  C31  N30   180.00   0.0  0
 K11  CONST_73  H25   C25  C24  C31     0.00   0.0  0
 K11  CONST_74  H26   C26  C25  C24   180.00   0.0  0
 K11  CONST_75  H27   C27  C26  C25   180.00   0.0  0
 K11  CONST_76  H22   C22  C21  C20   180.00   0.0  0
 K11  CONST_77  H18   C18  C13  C20     0.00   0.0  0
 K11  CONST_78  H21   C21  C20  C13   180.00   0.0  0
 K11  CONST_79  H17   C17  C18  C13   180.00   0.0  0
 K11  CONST_80  H15   C15  C14  C13   180.00   0.0  0
 K11  CONST_81  H16   C16  C17  C18   180.00   0.0  0
 K11  CONST_82  H8    C8   C7   N5      0.00   0.0  0
 K11  CONST_83  H11   C11  C6   C7    180.00   0.0  0
 K11  CONST_84  HN5   N5   C7   C8      0.00   0.0  0
 K11  CONST_85  H10   C10  C9   C8    180.00   0.0  0
 K11  CONST_86  N30   C35  N37  C38   180.00   0.0  0
 K11  CONST_87  N34   C35  N37  C38     0.00   0.0  0
 K11  CONST_88  HN37  N37  C35  N30     0.00   0.0  0
 K11  Var_01    C21   C20  O36  C29   -94.74  30.0  2
 K11  Var_02    C12   N19  C23  C22    42.26  30.0  2
 K11  Var_03    N5    C12  N19  C23  -175.85  30.0  2
 K11  Var_04    F2    C39  C9   C8     92.25  30.0  2
 K11  Var_05    H38   C38  N37  C35    58.24  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
 K11  plan-1  N37   0.020
 K11  plan-1  C35   0.020
 K11  plan-1  N30   0.020
 K11  plan-1  N34   0.020
 K11  plan-1  C33   0.020
 K11  plan-1  C32   0.020
 K11  plan-1  C31   0.020
 K11  plan-1  C24   0.020
 K11  plan-1  H33   0.020
 K11  plan-1  H32   0.020
 K11  plan-2  C31   0.020
 K11  plan-2  C24   0.020
 K11  plan-2  C25   0.020
 K11  plan-2  C26   0.020
 K11  plan-2  C27   0.020
 K11  plan-2  N28   0.020
 K11  plan-2  C29   0.020
 K11  plan-2  O36   0.020
 K11  plan-2  H25   0.020
 K11  plan-2  H26   0.020
 K11  plan-2  H27   0.020
 K11  plan-3  N19   0.020
 K11  plan-3  C12   0.020
 K11  plan-3  N5    0.020
 K11  plan-3  C7    0.020
 K11  plan-3  C8    0.020
 K11  plan-3  C9    0.020
 K11  plan-3  C39   0.020
 K11  plan-3  C10   0.020
 K11  plan-3  C11   0.020
 K11  plan-3  C6    0.020
 K11  plan-3  N4    0.020
 K11  plan-3  HN5   0.020
 K11  plan-3  H8    0.020
 K11  plan-3  H10   0.020
 K11  plan-3  H11   0.020
 K11  plan-4  O36   0.020
 K11  plan-4  C20   0.020
 K11  plan-4  C21   0.020
 K11  plan-4  C22   0.020
 K11  plan-4  C13   0.020
 K11  plan-4  C18   0.020
 K11  plan-4  C17   0.020
 K11  plan-4  C16   0.020
 K11  plan-4  C15   0.020
 K11  plan-4  C14   0.020
 K11  plan-4  C23   0.020
 K11  plan-4  N19   0.020
 K11  plan-4  H21   0.020
 K11  plan-4  H22   0.020
 K11  plan-4  H18   0.020
 K11  plan-4  H17   0.020
 K11  plan-4  H16   0.020
 K11  plan-4  H15   0.020
 K11  plan-5  C38   0.020
 K11  plan-5  N37   0.020
 K11  plan-5  C35   0.020
 K11  plan-5  HN37  0.020

