# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:49:45 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1nccn1c2ccc(NC(=O)c3cc(nn3c4ccc5onc(N)c5c4)C(F)(F)F)c(F)c2
#
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
 IK8  IK8  1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide  ligand  58  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IK8
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
 IK8  F     F  F     0  -0.301   6.7131  -1.7045   0.1972
 IK8  F1    F  F     0  -0.312   5.9077  -3.1347  -1.2015
 IK8  F2    F  F     0  -0.312   5.5319  -3.3669   0.8991
 IK8  OT1   O  O     0  -0.372   1.7624   5.2927   0.4021
 IK8  O1    O  O     0  -0.422   0.5968   0.1326  -1.6285
 IK8  N     N  N     0  -0.207   0.6748   5.1772   1.2626
 IK8  N2    N  NR5   0  -0.445   3.1948   0.0624  -0.2545
 IK8  N3    N  N     0  -0.260   4.4382  -0.3383  -0.0562
 IK8  N4    N  NH1   0  -0.733   0.1055  -1.6847  -0.3401
 IK8  C     C  CR56  0   0.438   2.2447   4.0741   0.1541
 IK8  C1    C  CR56  0  -0.119   1.4967   3.1233   0.8287
 IK8  C2    C  CR5   0   0.421   0.5066   3.9108   1.5147
 IK8  C3    C  CR16  0  -0.334   3.3266   3.7398  -0.6514
 IK8  C4    C  CR16  0  -0.262   3.6135   2.3948  -0.7660
 IK8  C5    C  CR6   0   0.326   2.8572   1.4291  -0.0871
 IK8  C6    C  CR16  0  -0.320   1.8012   1.7722   0.7320
 IK8  C7    C  CR5   0   0.005   4.4118  -1.6449  -0.2087
 IK8  C8    C  CR15  0  -0.527   3.1229  -2.1147  -0.4940
 IK8  C9    C  CR5   0   0.330   2.3599  -0.9739  -0.5228
 IK8  C10   C  CT    0   1.080   5.6500  -2.4568  -0.0758
 IK8  C13   C  C     0   0.482   0.9375  -0.7725  -0.8966
 IK8  C14   C  CR6   0   0.208  -1.2912  -1.6484  -0.4167
 IK8  C15   C  CR6   0   0.499  -2.0244  -2.0531   0.6952
 IK8  C16   C  CR16  0  -0.426  -3.3978  -2.0112   0.7383
 IK8  C17   C  CR6   0   0.354  -4.0772  -1.5393  -0.3742
 IK8  C18   C  CR16  0  -0.278  -3.3832  -1.1764  -1.5160
 IK8  C19   C  CR16  0  -0.284  -1.9993  -1.2258  -1.5375
 IK8  N5    N  NR5   0  -0.545  -5.4863  -1.4402  -0.3336
 IK8  C21   C  CR15  0  -0.118  -6.3649  -2.4859  -0.1960
 IK8  C22   C  CR15  0  -0.221  -7.6030  -1.9198  -0.1983
 IK8  N6    N  N     0  -0.451  -7.5012  -0.5612  -0.3185
 IK8  C25   C  CR5   0   0.420  -6.2237  -0.2968  -0.3993
 IK8  F3    F  F     0  -0.307  -1.3526  -2.4838   1.7737
 IK8  C11   C  CH2   0  -0.369  -5.6139   1.0606  -0.5231
 IK8  N7    N  NT    0  -0.386  -4.5827   1.2764   0.4656
 IK8  C20   C  CH3   0  -0.516  -3.7351   2.3970   0.1361
 IK8  C23   C  CH3   0  -0.515  -5.1108   1.3567   1.8064
 IK8  HN11  H  HNH2  0   0.398  -1.0117   4.0966   2.8339
 IK8  HN12  H  HNH2  0   0.401  -0.3676   2.5464   2.7197
 IK8  HN4   H  HNH1  0   0.430   0.5075  -2.3174   0.3366
 IK8  H3    H  HCR6  0   0.292   3.9098   4.4843  -1.1747
 IK8  H4    H  HCR6  0   0.291   4.4352   2.0774  -1.3938
 IK8  H6    H  HCR6  0   0.286   1.2456   1.0244   1.2837
 IK8  H8    H  HCR5  0   0.311   2.8048  -3.1258  -0.6892
 IK8  H16   H  HCR6  0   0.295  -3.9224  -2.3036   1.6385
 IK8  H18   H  HCR6  0   0.279  -3.9170  -0.8487  -2.3976
 IK8  H19   H  HCR6  0   0.287  -1.4789  -0.9417  -2.4381
 IK8  H21   H  HCR5  0   0.294  -6.0314  -3.5078  -0.1259
 IK8  H22   H  HCR5  0   0.252  -8.5575  -2.4163  -0.1166
 IK8  H111  H  HCH2  0   0.260  -5.1690   1.1755  -1.5164
 IK8  H112  H  HCH2  0   0.230  -6.4350   1.7933  -0.4683
 IK8  H201  H  HCH3  0   0.189  -4.2637   3.3633   0.1222
 IK8  H202  H  HCH3  0   0.234  -2.9189   2.4737   0.8561
 IK8  H203  H  HCH3  0   0.230  -3.2899   2.2456  -0.8484
 IK8  H231  H  HCH3  0   0.235  -5.6486   0.4423   2.0635
 IK8  H232  H  HCH3  0   0.232  -4.2920   1.4619   2.5189
 IK8  H233  H  HCH3  0   0.193  -5.8017   2.2021   1.9550
 IK8  N1    N  NH2   0  -0.840  -0.5136   3.4316   2.2638

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
 IK8  F    C10   single    1.331  0.020  1.331
 IK8  F1   C10   single    1.339  0.020  1.339
 IK8  F2   C10   single    1.339  0.020  1.339
 IK8  OT1  N     aromatic  1.392  0.020  1.392
 IK8  OT1  C     aromatic  1.334  0.020  1.334
 IK8  O1   C13   double    1.213  0.020  1.213
 IK8  N    C2    aromatic  1.302  0.020  1.302
 IK8  N1   C2    single    1.353  0.020  1.353
 IK8  N1   HN11  single    0.890  0.020  1.040
 IK8  N1   HN12  single    0.890  0.020  1.040
 IK8  N2   N3    aromatic  1.321  0.020  1.321
 IK8  N2   C5    single    1.418  0.020  1.418
 IK8  N2   C9    aromatic  1.357  0.020  1.357
 IK8  N3   C7    aromatic  1.316  0.020  1.316
 IK8  N4   C13   single    1.354  0.020  1.354
 IK8  N4   C14   single    1.399  0.020  1.399
 IK8  N4   HN4   single    0.860  0.020  1.020
 IK8  C    C1    aromatic  1.385  0.020  1.385
 IK8  C    C3    aromatic  1.390  0.020  1.390
 IK8  C1   C2    aromatic  1.439  0.020  1.439
 IK8  C1   C6    aromatic  1.388  0.020  1.388
 IK8  C3   C4    aromatic  1.380  0.020  1.380
 IK8  C3   H3    single    0.930  0.020  1.080
 IK8  C4   C5    aromatic  1.402  0.020  1.402
 IK8  C4   H4    single    0.930  0.020  1.080
 IK8  C5   C6    aromatic  1.380  0.020  1.380
 IK8  C6   H6    single    0.930  0.020  1.080
 IK8  C7   C8    aromatic  1.401  0.020  1.401
 IK8  C7   C10   single    1.487  0.020  1.487
 IK8  C8   C9    aromatic  1.373  0.020  1.373
 IK8  C8   H8    single    0.930  0.020  1.080
 IK8  C9   C13   single    1.484  0.020  1.484
 IK8  C14  C15   aromatic  1.392  0.020  1.392
 IK8  C14  C19   aromatic  1.391  0.020  1.391
 IK8  C15  C16   aromatic  1.375  0.020  1.375
 IK8  C15  F3    single    1.342  0.020  1.342
 IK8  C16  C17   aromatic  1.386  0.020  1.386
 IK8  C16  H16   single    0.930  0.020  1.080
 IK8  C17  C18   aromatic  1.385  0.020  1.385
 IK8  C17  N5    single    1.413  0.020  1.413
 IK8  C18  C19   aromatic  1.385  0.020  1.385
 IK8  C18  H18   single    0.930  0.020  1.080
 IK8  C19  H19   single    0.930  0.020  1.080
 IK8  N5   C21   aromatic  1.373  0.020  1.373
 IK8  N5   C25   aromatic  1.362  0.020  1.362
 IK8  C21  C22   aromatic  1.361  0.020  1.361
 IK8  C21  H21   single    0.930  0.020  1.080
 IK8  C22  N6    aromatic  1.368  0.020  1.368
 IK8  C22  H22   single    0.930  0.020  1.080
 IK8  N6   C25   aromatic  1.307  0.020  1.307
 IK8  C25  C11   single    1.493  0.020  1.493
 IK8  C11  N7    single    1.445  0.020  1.445
 IK8  C11  H111  single    0.970  0.020  1.090
 IK8  C11  H112  single    0.970  0.020  1.090
 IK8  N7   C20   single    1.443  0.020  1.443
 IK8  N7   C23   single    1.443  0.020  1.443
 IK8  C20  H201  single    0.970  0.020  1.090
 IK8  C20  H202  single    0.970  0.020  1.090
 IK8  C20  H203  single    0.970  0.020  1.090
 IK8  C23  H231  single    0.970  0.020  1.090
 IK8  C23  H232  single    0.970  0.020  1.090
 IK8  C23  H233  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
 IK8  C     OT1  N     108.77  3.000
 IK8  C2    N    OT1   107.54  3.000
 IK8  C9    N2   C5    127.79  3.000
 IK8  C9    N2   N3    112.14  3.000
 IK8  C5    N2   N3    119.91  3.000
 IK8  C7    N3   N2    105.36  3.000
 IK8  HN4   N4   C14   116.76  3.000
 IK8  HN4   N4   C13   116.92  3.000
 IK8  C14   N4   C13   124.98  3.000
 IK8  C3    C    C1    122.52  3.000
 IK8  C3    C    OT1   127.52  3.000
 IK8  C1    C    OT1   109.96  3.000
 IK8  C6    C1   C2    135.77  3.000
 IK8  C6    C1   C     121.04  3.000
 IK8  C2    C1   C     103.18  3.000
 IK8  C1    C2   N1    126.07  3.000
 IK8  C1    C2   N     110.55  3.000
 IK8  N1    C2   N     123.29  3.000
 IK8  H3    C3   C4    121.26  3.000
 IK8  H3    C3   C     122.35  3.000
 IK8  C4    C3   C     116.39  3.000
 IK8  H4    C4   C5    119.26  3.000
 IK8  H4    C4   C3    119.48  3.000
 IK8  C5    C4   C3    121.27  3.000
 IK8  C6    C5   C4    121.94  3.000
 IK8  C6    C5   N2    119.48  3.000
 IK8  C4    C5   N2    118.58  3.000
 IK8  H6    C6   C5    121.57  3.000
 IK8  H6    C6   C1    121.61  3.000
 IK8  C5    C6   C1    116.82  3.000
 IK8  C10   C7   C8    126.96  3.000
 IK8  C10   C7   N3    121.02  3.000
 IK8  C8    C7   N3    112.02  3.000
 IK8  H8    C8   C9    127.72  3.000
 IK8  H8    C8   C7    128.52  3.000
 IK8  C9    C8   C7    103.71  3.000
 IK8  C13   C9   C8    130.59  3.000
 IK8  C13   C9   N2    122.38  3.000
 IK8  C8    C9   N2    106.76  3.000
 IK8  C7    C10  F2    111.28  3.000
 IK8  C7    C10  F1    111.20  3.000
 IK8  F2    C10  F1    106.56  3.000
 IK8  C7    C10  F     112.02  3.000
 IK8  F2    C10  F     107.78  3.000
 IK8  F1    C10  F     107.75  3.000
 IK8  C9    C13  N4    113.19  3.000
 IK8  C9    C13  O1    121.49  3.000
 IK8  N4    C13  O1    125.32  3.000
 IK8  C19   C14  C15   117.62  3.000
 IK8  C19   C14  N4    124.05  3.000
 IK8  C15   C14  N4    118.33  3.000
 IK8  F3    C15  C16   119.00  3.000
 IK8  F3    C15  C14   118.14  3.000
 IK8  C16   C15  C14   122.85  3.000
 IK8  H16   C16  C17   121.47  3.000
 IK8  H16   C16  C15   120.14  3.000
 IK8  C17   C16  C15   118.35  3.000
 IK8  N5    C17  C18   120.33  3.000
 IK8  N5    C17  C16   119.31  3.000
 IK8  C18   C17  C16   120.36  3.000
 IK8  H18   C18  C19   119.43  3.000
 IK8  H18   C18  C17   120.29  3.000
 IK8  C19   C18  C17   120.28  3.000
 IK8  H19   C19  C18   119.06  3.000
 IK8  H19   C19  C14   120.48  3.000
 IK8  C18   C19  C14   120.46  3.000
 IK8  C25   N5   C21   107.32  3.000
 IK8  C25   N5   C17   126.68  3.000
 IK8  C21   N5   C17   125.99  3.000
 IK8  H21   C21  C22   132.54  3.000
 IK8  H21   C21  N5    122.07  3.000
 IK8  C22   C21  N5    105.38  3.000
 IK8  H22   C22  N6    121.98  3.000
 IK8  H22   C22  C21   127.81  3.000
 IK8  N6    C22  C21   110.21  3.000
 IK8  C25   N6   C22   106.21  3.000
 IK8  C11   C25  N6    126.03  3.000
 IK8  C11   C25  N5    123.09  3.000
 IK8  N6    C25  N5    110.87  3.000
 IK8  H112  C11  H111  106.16  3.000
 IK8  H112  C11  N7    113.49  3.000
 IK8  H111  C11  N7    108.38  3.000
 IK8  H112  C11  C25   107.21  3.000
 IK8  H111  C11  C25   109.68  3.000
 IK8  N7    C11  C25   111.74  3.000
 IK8  C23   N7   C20   112.57  3.000
 IK8  C23   N7   C11   112.52  3.000
 IK8  C20   N7   C11   112.26  3.000
 IK8  H203  C20  H202  107.45  3.000
 IK8  H203  C20  H201  107.83  3.000
 IK8  H202  C20  H201  107.80  3.000
 IK8  H203  C20  N7    109.75  3.000
 IK8  H202  C20  N7    110.08  3.000
 IK8  H201  C20  N7    113.72  3.000
 IK8  H233  C23  H232  107.98  3.000
 IK8  H233  C23  H231  107.58  3.000
 IK8  H232  C23  H231  107.27  3.000
 IK8  H233  C23  N7    113.42  3.000
 IK8  H232  C23  N7    109.74  3.000
 IK8  H231  C23  N7    110.64  3.000
 IK8  HN12  N1   HN11  113.33  3.000
 IK8  HN12  N1   C2    116.93  3.000
 IK8  HN11  N1   C2    116.87  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
 IK8  CONST_01  C1    C2   N    OT1    0.00   0.0  0
 IK8  CONST_02  C2    C1   C    OT1    0.00   0.0  0
 IK8  CONST_03  C6    C1   C    OT1  180.00   0.0  0
 IK8  CONST_04  C4    C3   C    OT1  180.00   0.0  0
 IK8  CONST_05  C1    C    OT1  N      0.00   0.0  0
 IK8  CONST_06  C3    C    OT1  N    180.00   0.0  0
 IK8  CONST_07  C     C1   C2   N      0.00   0.0  0
 IK8  CONST_08  C6    C1   C2   N    180.00   0.0  0
 IK8  CONST_09  C8    C7   N3   N2     0.00   0.0  0
 IK8  CONST_10  C3    C4   C5   N2   180.00   0.0  0
 IK8  CONST_11  C1    C6   C5   N2   180.00   0.0  0
 IK8  CONST_12  C7    C8   C9   N2     0.00   0.0  0
 IK8  CONST_15  C8    C9   N2   N3     0.00   0.0  0
 IK8  CONST_16  C9    C8   C7   N3     0.00   0.0  0
 IK8  CONST_17  C2    N    OT1  C      0.00   0.0  0
 IK8  CONST_18  C5    C6   C1   C      0.00   0.0  0
 IK8  CONST_19  C5    C4   C3   C      0.00   0.0  0
 IK8  CONST_20  C4    C3   C    C1     0.00   0.0  0
 IK8  CONST_21  C4    C5   C6   C1     0.00   0.0  0
 IK8  CONST_22  C3    C    C1   C2   180.00   0.0  0
 IK8  CONST_23  C5    C6   C1   C2   180.00   0.0  0
 IK8  CONST_24  C6    C1   C    C3     0.00   0.0  0
 IK8  CONST_25  C6    C5   C4   C3     0.00   0.0  0
 IK8  CONST_27  C7    N3   N2   C5   180.00   0.0  0
 IK8  CONST_28  C8    C9   N2   C5   180.00   0.0  0
 IK8  CONST_30  C9    N2   N3   C7     0.00   0.0  0
 IK8  CONST_31  C17   C16  C15  C14    0.00   0.0  0
 IK8  CONST_32  C17   C18  C19  C14    0.00   0.0  0
 IK8  CONST_33  C18   C19  C14  C15    0.00   0.0  0
 IK8  CONST_34  C18   C17  C16  C15    0.00   0.0  0
 IK8  CONST_35  N5    C17  C16  C15  180.00   0.0  0
 IK8  CONST_36  C19   C14  C15  C16    0.00   0.0  0
 IK8  CONST_37  C19   C18  C17  C16    0.00   0.0  0
 IK8  CONST_40  C22   C21  N5   C17  180.00   0.0  0
 IK8  CONST_41  N6    C25  N5   C17  180.00   0.0  0
 IK8  CONST_44  N5    C17  C18  C19  180.00   0.0  0
 IK8  CONST_45  N6    C22  C21  N5     0.00   0.0  0
 IK8  CONST_46  C22   N6   C25  N5     0.00   0.0  0
 IK8  CONST_47  N6    C25  N5   C21    0.00   0.0  0
 IK8  CONST_48  C25   N6   C22  C21    0.00   0.0  0
 IK8  CONST_49  C25   N5   C21  C22    0.00   0.0  0
 IK8  CONST_50  N1    C2   N    OT1  180.00   0.0  0
 IK8  CONST_51  C     C1   C2   N1   180.00   0.0  0
 IK8  CONST_52  C6    C1   C2   N1     0.00   0.0  0
 IK8  CONST_53  C10   C7   N3   N2   180.00   0.0  0
 IK8  CONST_54  C13   C9   N2   N3   180.00   0.0  0
 IK8  CONST_55  C16   C15  C14  N4   180.00   0.0  0
 IK8  CONST_56  C18   C19  C14  N4   180.00   0.0  0
 IK8  CONST_57  C13   C9   N2   C5     0.00   0.0  0
 IK8  CONST_58  C13   C9   C8   C7   180.00   0.0  0
 IK8  CONST_59  C10   C7   C8   C9   180.00   0.0  0
 IK8  CONST_60  F3    C15  C16  C17  180.00   0.0  0
 IK8  CONST_61  C11   C25  N5   C17    0.00   0.0  0
 IK8  CONST_62  F3    C15  C14  C19  180.00   0.0  0
 IK8  CONST_63  C11   C25  N5   C21  180.00   0.0  0
 IK8  CONST_64  C11   C25  N6   C22  180.00   0.0  0
 IK8  CONST_65  H3    C3   C    OT1    0.00   0.0  0
 IK8  CONST_66  H4    C4   C5   N2     0.00   0.0  0
 IK8  CONST_67  H6    C6   C5   N2     0.00   0.0  0
 IK8  CONST_68  H8    C8   C9   N2   180.00   0.0  0
 IK8  CONST_69  H16   C16  C15  C14  180.00   0.0  0
 IK8  CONST_70  H18   C18  C19  C14  180.00   0.0  0
 IK8  CONST_71  H19   C19  C14  C15  180.00   0.0  0
 IK8  CONST_72  H21   C21  N5   C17    0.00   0.0  0
 IK8  CONST_73  H22   C22  C21  N5   180.00   0.0  0
 IK8  CONST_74  C14   N4   C13  C9   180.00   0.0  0
 IK8  CONST_80  C14   N4   C13  O1     0.00   0.0  0
 IK8  Var_01    N3    C7   C10  F     -0.22  30.0  3
 IK8  Var_02    N2    C9   C13  O1    39.29  30.0  2
 IK8  Var_03    N7    C11  C25  N5   -50.38  30.0  2
 IK8  Var_04    C20   N7   C11  C25  163.52  30.0  3
 IK8  Var_05    H201  C20  N7   C11   63.92  30.0  3
 IK8  Var_06    H231  C23  N7   C11   58.59  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
 IK8  plan-1  N2    0.020
 IK8  plan-1  N3    0.020
 IK8  plan-1  C5    0.020
 IK8  plan-1  C7    0.020
 IK8  plan-1  C8    0.020
 IK8  plan-1  C9    0.020
 IK8  plan-1  C10   0.020
 IK8  plan-1  C13   0.020
 IK8  plan-1  H8    0.020
 IK8  plan-2  C17   0.020
 IK8  plan-2  N5    0.020
 IK8  plan-2  C21   0.020
 IK8  plan-2  C22   0.020
 IK8  plan-2  N6    0.020
 IK8  plan-2  C25   0.020
 IK8  plan-2  C11   0.020
 IK8  plan-2  H21   0.020
 IK8  plan-2  H22   0.020
 IK8  plan-3  N4    0.020
 IK8  plan-3  C14   0.020
 IK8  plan-3  C15   0.020
 IK8  plan-3  C16   0.020
 IK8  plan-3  C17   0.020
 IK8  plan-3  C18   0.020
 IK8  plan-3  C19   0.020
 IK8  plan-3  N5    0.020
 IK8  plan-3  F3    0.020
 IK8  plan-3  H16   0.020
 IK8  plan-3  H18   0.020
 IK8  plan-3  H19   0.020
 IK8  plan-4  OT1   0.020
 IK8  plan-4  N     0.020
 IK8  plan-4  N2    0.020
 IK8  plan-4  C     0.020
 IK8  plan-4  C1    0.020
 IK8  plan-4  C2    0.020
 IK8  plan-4  C3    0.020
 IK8  plan-4  C4    0.020
 IK8  plan-4  C5    0.020
 IK8  plan-4  C6    0.020
 IK8  plan-4  H3    0.020
 IK8  plan-4  H4    0.020
 IK8  plan-4  H6    0.020
 IK8  plan-4  N1    0.020
 IK8  plan-5  O1    0.020
 IK8  plan-5  N4    0.020
 IK8  plan-5  C9    0.020
 IK8  plan-5  C13   0.020
 IK8  plan-5  C14   0.020
 IK8  plan-5  HN4   0.020
 IK8  plan-6  C2    0.020
 IK8  plan-6  HN11  0.020
 IK8  plan-6  HN12  0.020
 IK8  plan-6  N1    0.020

