# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 10:44:31 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
#
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
 39F  39F  trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide  ligand  65  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_39F
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
 39F  C13  C   CR5   0   0.205   2.6549   0.6762   0.2520
 39F  C18  C   C     0  -0.423  -4.7291   0.5025  -0.5496
 39F  C17  C   C     0   0.605  -2.8535   0.0202   1.0667
 39F  C16  C   CR5   0   0.521   0.5909   0.0607   0.2955
 39F  C15  C   CR5   0   0.117   1.9163   1.7498   0.6801
 39F  C19  C   C     0  -0.411  -5.0348   0.9681   1.8975
 39F  C20  C   C     0  -0.427  -5.9137   1.4090  -0.8666
 39F  C21  C   C     0  -0.427  -6.2120   1.8783   1.5679
 39F  C22  C   CR16  0  -0.407  -4.0314   0.9265   0.7508
 39F  C23  C   CR16  0  -0.228  -6.9217   1.4703   0.2789
 39F  C24  C   CH2   0  -0.526  -0.6361  -1.7245  -0.9609
 39F  C11  C   CR6   0   0.147  -1.8472  -2.6125  -0.9724
 39F  C12  C   CR56  0   0.275   6.0344  -0.8987  -0.0328
 39F  C1   C   CR16  0  -0.275  -4.1350  -4.2238  -0.9230
 39F  C2   C   CR16  0  -0.241  -3.0722  -4.4913  -0.0681
 39F  C3   C   CR16  0  -0.236  -4.0529  -3.1544  -1.8033
 39F  C4   C   CR16  0  -0.278   6.2718   1.5194  -0.4195
 39F  C5   C   CR16  0  -0.348   4.9248   1.6505  -0.2313
 39F  C6   C   CR16  0  -0.296  -1.9404  -3.6904  -0.0939
 39F  C7   C   CR16  0  -0.314  -2.9154  -2.3568  -1.8260
 39F  C8   C   CR16  0  -0.369   4.6420  -0.7395   0.1541
 39F  C9   C   CR56  0  -0.142   6.8432   0.2378  -0.3149
 39F  C10  C   CR6   0   0.038   4.0985   0.5194   0.0639
 39F  C14  C   CR5   0   0.507   8.1392  -0.2842  -0.4346
 39F  C25  C   CH2   0  -0.267  -8.0780   2.4198  -0.0158
 39F  C26  C   CH1   0  -0.169  -0.6686  -0.7512   0.2256
 39F  N27  N   NR15  0  -0.477   8.0067  -1.5969  -0.2274
 39F  N28  N   NR15  0  -0.621   0.6149   1.3459   0.7025
 39F  N29  N   N     0  -0.358   6.7487  -2.0185   0.0206
 39F  N30  N   N     0  -0.473   1.7933  -0.3653   0.0210
 39F  N31  N   NH2   0  -0.845   9.3143   0.3235  -0.7690
 39F  N32  N   NH2   0  -0.807  -8.8549   2.0023  -1.1747
 39F  N33  N   NH1   0  -0.664  -1.8217   0.1133   0.1906
 39F  O34  O   O     0  -0.474  -2.8230  -0.7174   2.0365
 39F  CL1  CL  CL    0  -0.102   2.3406   3.3179   1.1875
 39F  H2   H   H     0   0.232  -4.0303   0.5160  -1.3893
 39F  H3   H   H     0   0.234  -4.5500   1.3100   2.8143
 39F  H4   H   H     0   0.218  -5.4026  -0.0429   2.0961
 39F  H5   H   H     0   0.210  -5.5487   2.4219  -1.0774
 39F  H6   H   H     0   0.233  -6.3904   1.0507  -1.7823
 39F  H7   H   H     0   0.229  -6.9207   1.8718   2.4008
 39F  H8   H   H     0   0.208  -5.8580   2.9119   1.4719
 39F  H9   H   HCR6  0   0.256  -3.6312   1.9382   0.5983
 39F  H10  H   HCR6  0   0.208  -7.3418   0.4653   0.4196
 39F  H11  H   HCH2  0   0.268   0.2759  -2.3195  -0.8890
 39F  H12  H   HCH2  0   0.261  -0.5710  -1.1544  -1.8910
 39F  H13  H   HCR6  0   0.252  -5.0192  -4.8478  -0.9037
 39F  H14  H   HCR6  0   0.252  -3.1256  -5.3261   0.6191
 39F  H15  H   HCR6  0   0.252  -4.8746  -2.9379  -2.4741
 39F  H16  H   HCR6  0   0.251   6.8746   2.3879  -0.6558
 39F  H17  H   HCR6  0   0.236   4.4758   2.6276  -0.3361
 39F  H18  H   HCR6  0   0.245  -1.1176  -3.9056   0.5789
 39F  H19  H   HCR6  0   0.245  -2.8588  -1.5237  -2.5164
 39F  H20  H   HCR6  0   0.246   4.0179  -1.5973   0.3690
 39F  H21  H   HCH2  0   0.218  -8.7466   2.4273   0.8494
 39F  H22  H   HCH2  0   0.183  -7.6759   3.4419  -0.1021
 39F  H23  H   HCH1  0   0.295  -0.7432  -1.3349   1.1467
 39F  H24  H   HNR5  0   0.420   8.7532  -2.2749  -0.2420
 39F  H25  H   HNR5  0   0.423  -0.1822   1.9088   0.9611
 39F  H27  H   HNH2  0   0.397   9.3483   1.3095  -0.5636
 39F  H28  H   HNH2  0   0.396  10.1569  -0.1422  -0.4685
 39F  H29  H   HNH2  0   0.347  -9.6588   2.6091  -1.2721
 39F  H30  H   HNH2  0   0.342  -8.3130   2.1424  -2.0182
 39F  H32  H   HNH1  0   0.402  -1.9501   0.6789  -0.6356
 39F  H1   H   H     0   0.230  -5.0702  -0.5332  -0.4522

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
 39F  CL1  C15  single    1.702  0.020  1.702
 39F  C21  C19  single    1.524  0.020  1.524
 39F  C21  C23  single    1.527  0.020  1.527
 39F  N32  C25  single    1.456  0.020  1.456
 39F  N28  C15  aromatic  1.363  0.020  1.363
 39F  N28  C16  aromatic  1.348  0.020  1.348
 39F  C6   C2   aromatic  1.387  0.020  1.387
 39F  C6   C11  aromatic  1.394  0.020  1.394
 39F  C19  C22  single    1.524  0.020  1.524
 39F  C25  C23  single    1.525  0.020  1.525
 39F  C15  C13  aromatic  1.372  0.020  1.372
 39F  C24  C11  single    1.502  0.020  1.502
 39F  C24  C26  single    1.535  0.020  1.535
 39F  C2   C1   aromatic  1.390  0.020  1.390
 39F  N33  C26  single    1.442  0.020  1.442
 39F  N33  C17  single    1.357  0.020  1.357
 39F  C23  C20  single    1.527  0.020  1.527
 39F  C22  C17  single    1.519  0.020  1.519
 39F  C22  C18  single    1.535  0.020  1.535
 39F  C11  C7   aromatic  1.391  0.020  1.391
 39F  C16  C26  single    1.500  0.020  1.500
 39F  C16  N30  aromatic  1.305  0.020  1.305
 39F  C20  C18  single    1.525  0.020  1.525
 39F  C17  O34  double    1.219  0.020  1.219
 39F  C13  N30  aromatic  1.371  0.020  1.371
 39F  C13  C10  single    1.464  0.020  1.464
 39F  C1   C3   aromatic  1.388  0.020  1.388
 39F  C7   C3   aromatic  1.389  0.020  1.389
 39F  C8   C10  aromatic  1.374  0.020  1.374
 39F  C8   C12  aromatic  1.414  0.020  1.414
 39F  C10  C5   aromatic  1.432  0.020  1.432
 39F  N29  C12  aromatic  1.329  0.020  1.329
 39F  N29  N27  aromatic  1.350  0.020  1.350
 39F  C12  C9   aromatic  1.423  0.020  1.423
 39F  C5   C4   aromatic  1.366  0.020  1.366
 39F  N27  C14  aromatic  1.336  0.020  1.336
 39F  C9   C4   aromatic  1.407  0.020  1.407
 39F  C9   C14  aromatic  1.402  0.020  1.402
 39F  C14  N31  single    1.365  0.020  1.365
 39F  C18  H1   single    0.970  0.020  1.090
 39F  C18  H2   single    0.970  0.020  1.090
 39F  C19  H3   single    0.970  0.020  1.090
 39F  C19  H4   single    0.970  0.020  1.090
 39F  C20  H5   single    0.970  0.020  1.090
 39F  C20  H6   single    0.970  0.020  1.090
 39F  C21  H7   single    0.970  0.020  1.090
 39F  C21  H8   single    0.970  0.020  1.090
 39F  C22  H9   single    0.970  0.020  1.090
 39F  C23  H10  single    0.970  0.020  1.090
 39F  C24  H11  single    0.970  0.020  1.090
 39F  C24  H12  single    0.970  0.020  1.090
 39F  C1   H13  single    0.930  0.020  1.080
 39F  C2   H14  single    0.930  0.020  1.080
 39F  C3   H15  single    0.930  0.020  1.080
 39F  C4   H16  single    0.930  0.020  1.080
 39F  C5   H17  single    0.930  0.020  1.080
 39F  C6   H18  single    0.930  0.020  1.080
 39F  C7   H19  single    0.930  0.020  1.080
 39F  C8   H20  single    0.930  0.020  1.080
 39F  C25  H21  single    0.970  0.020  1.090
 39F  C25  H22  single    0.970  0.020  1.090
 39F  C26  H23  single    0.970  0.020  1.090
 39F  N27  H24  single    0.860  0.020  1.020
 39F  N28  H25  single    0.860  0.020  1.020
 39F  N31  H27  single    0.890  0.020  1.040
 39F  N31  H28  single    0.890  0.020  1.040
 39F  N32  H29  single    0.890  0.020  1.040
 39F  N32  H30  single    0.890  0.020  1.040
 39F  N33  H32  single    0.860  0.020  1.020

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
 39F  N30  C13  C10  121.10  3.000
 39F  C10  C13  C15  130.90  3.000
 39F  N30  C13  C15  107.98  3.000
 39F  H2   C18  H1   106.22  3.000
 39F  H2   C18  C22  110.91  3.000
 39F  H1   C18  C22  109.11  3.000
 39F  H2   C18  C20  109.26  3.000
 39F  H1   C18  C20  109.81  3.000
 39F  C22  C18  C20  111.40  3.000
 39F  O34  C17  N33  122.43  3.000
 39F  O34  C17  C22  123.08  3.000
 39F  N33  C17  C22  114.48  3.000
 39F  N30  C16  N28  110.99  3.000
 39F  N30  C16  C26  125.95  3.000
 39F  N28  C16  C26  123.02  3.000
 39F  CL1  C15  N28  120.41  3.000
 39F  N28  C15  C13  106.70  3.000
 39F  CL1  C15  C13  132.84  3.000
 39F  H4   C19  H3   106.62  3.000
 39F  H4   C19  C22  109.43  3.000
 39F  H3   C19  C22  110.36  3.000
 39F  H4   C19  C21  109.36  3.000
 39F  H3   C19  C21  109.72  3.000
 39F  C22  C19  C21  111.23  3.000
 39F  H6   C20  H5   106.66  3.000
 39F  H6   C20  C23  110.72  3.000
 39F  H5   C20  C23  109.07  3.000
 39F  H6   C20  C18  108.55  3.000
 39F  H5   C20  C18  109.29  3.000
 39F  C23  C20  C18  112.38  3.000
 39F  H8   C21  H7   106.34  3.000
 39F  H8   C21  C23  109.14  3.000
 39F  H7   C21  C23  109.89  3.000
 39F  H8   C21  C19  109.42  3.000
 39F  H7   C21  C19  109.41  3.000
 39F  C23  C21  C19  112.45  3.000
 39F  H9   C22  C19  108.61  3.000
 39F  H9   C22  C17  107.20  3.000
 39F  C19  C22  C17  111.73  3.000
 39F  H9   C22  C18  107.59  3.000
 39F  C17  C22  C18  111.32  3.000
 39F  C19  C22  C18  110.22  3.000
 39F  H10  C23  C25  107.73  3.000
 39F  H10  C23  C21  108.30  3.000
 39F  C25  C23  C21  110.44  3.000
 39F  H10  C23  C20  108.17  3.000
 39F  C25  C23  C20  112.37  3.000
 39F  C21  C23  C20  109.70  3.000
 39F  H12  C24  H11  106.90  3.000
 39F  H12  C24  C26  109.17  3.000
 39F  H11  C24  C26  108.21  3.000
 39F  H12  C24  C11  110.49  3.000
 39F  H11  C24  C11  110.61  3.000
 39F  C26  C24  C11  111.33  3.000
 39F  C7   C11  C6   118.53  3.000
 39F  C7   C11  C24  121.02  3.000
 39F  C6   C11  C24  120.43  3.000
 39F  N29  C12  C9   112.04  3.000
 39F  C9   C12  C8   119.73  3.000
 39F  N29  C12  C8   128.23  3.000
 39F  H13  C1   C3   120.26  3.000
 39F  H13  C1   C2   120.18  3.000
 39F  C3   C1   C2   119.56  3.000
 39F  H14  C2   C6   119.83  3.000
 39F  H14  C2   C1   120.08  3.000
 39F  C6   C2   C1   120.09  3.000
 39F  H15  C3   C7   119.76  3.000
 39F  H15  C3   C1   120.15  3.000
 39F  C7   C3   C1   120.08  3.000
 39F  H16  C4   C9   121.37  3.000
 39F  H16  C4   C5   120.10  3.000
 39F  C9   C4   C5   118.52  3.000
 39F  H17  C5   C10  119.65  3.000
 39F  H17  C5   C4   118.89  3.000
 39F  C10  C5   C4   121.44  3.000
 39F  H18  C6   C2   119.54  3.000
 39F  H18  C6   C11  119.59  3.000
 39F  C2   C6   C11  120.87  3.000
 39F  H19  C7   C3   119.64  3.000
 39F  H19  C7   C11  119.49  3.000
 39F  C3   C7   C11  120.87  3.000
 39F  H20  C8   C10  120.73  3.000
 39F  H20  C8   C12  120.32  3.000
 39F  C10  C8   C12  118.95  3.000
 39F  C14  C9   C4   135.07  3.000
 39F  C14  C9   C12  104.18  3.000
 39F  C4   C9   C12  120.75  3.000
 39F  C8   C10  C5   120.60  3.000
 39F  C5   C10  C13  120.73  3.000
 39F  C8   C10  C13  118.66  3.000
 39F  N31  C14  N27  124.14  3.000
 39F  N31  C14  C9   130.62  3.000
 39F  N27  C14  C9   105.13  3.000
 39F  H22  C25  H21  106.18  3.000
 39F  H22  C25  N32  113.48  3.000
 39F  H21  C25  N32  107.79  3.000
 39F  H22  C25  C23  108.42  3.000
 39F  H21  C25  C23  108.36  3.000
 39F  N32  C25  C23  112.32  3.000
 39F  H23  C26  N33  106.63  3.000
 39F  H23  C26  C24  108.32  3.000
 39F  N33  C26  C24  112.24  3.000
 39F  H23  C26  C16  107.88  3.000
 39F  N33  C26  C16  110.37  3.000
 39F  C24  C26  C16  111.18  3.000
 39F  H24  N27  N29  118.85  3.000
 39F  H24  N27  C14  125.81  3.000
 39F  N29  N27  C14  115.34  3.000
 39F  H25  N28  C15  126.37  3.000
 39F  H25  N28  C16  126.49  3.000
 39F  C15  N28  C16  107.13  3.000
 39F  N27  N29  C12  103.32  3.000
 39F  C16  N30  C13  107.19  3.000
 39F  H28  N31  H27  111.28  3.000
 39F  H28  N31  C14  116.16  3.000
 39F  H27  N31  C14  114.51  3.000
 39F  H30  N32  H29  105.19  3.000
 39F  H30  N32  C25  109.75  3.000
 39F  H29  N32  C25  109.17  3.000
 39F  H32  N33  C26  117.23  3.000
 39F  H32  N33  C17  118.05  3.000
 39F  C26  N33  C17  123.47  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
 39F  CONST_01  C16  N28  C15  C13    0.00   0.0  0
 39F  CONST_02  N28  C16  N30  C13    0.00   0.0  0
 39F  CONST_03  C12  C8   C10  C13  180.00   0.0  0
 39F  CONST_04  C4   C5   C10  C13  180.00   0.0  0
 39F  CONST_05  C15  C13  N30  C16    0.00   0.0  0
 39F  CONST_06  C10  C13  N30  C16  180.00   0.0  0
 39F  CONST_07  N30  C16  N28  C15    0.00   0.0  0
 39F  CONST_10  C1   C2   C6   C11    0.00   0.0  0
 39F  CONST_11  C1   C3   C7   C11    0.00   0.0  0
 39F  CONST_12  C5   C10  C8   C12    0.00   0.0  0
 39F  CONST_13  C14  N27  N29  C12    0.00   0.0  0
 39F  CONST_14  C5   C4   C9   C12    0.00   0.0  0
 39F  CONST_15  N27  C14  C9   C12    0.00   0.0  0
 39F  CONST_16  C7   C11  C6   C2     0.00   0.0  0
 39F  CONST_17  C7   C3   C1   C2     0.00   0.0  0
 39F  CONST_18  C6   C2   C1   C3     0.00   0.0  0
 39F  CONST_19  C6   C11  C7   C3     0.00   0.0  0
 39F  CONST_20  C8   C10  C5   C4     0.00   0.0  0
 39F  CONST_21  C8   C12  C9   C4     0.00   0.0  0
 39F  CONST_22  N29  C12  C9   C4   180.00   0.0  0
 39F  CONST_23  N27  C14  C9   C4   180.00   0.0  0
 39F  CONST_25  C14  C9   C4   C5   180.00   0.0  0
 39F  CONST_27  N27  N29  C12  C8   180.00   0.0  0
 39F  CONST_28  C14  C9   C12  C8   180.00   0.0  0
 39F  CONST_29  C10  C8   C12  C9     0.00   0.0  0
 39F  CONST_30  N27  N29  C12  C9     0.00   0.0  0
 39F  CONST_31  C10  C5   C4   C9     0.00   0.0  0
 39F  CONST_32  N29  N27  C14  C9     0.00   0.0  0
 39F  CONST_33  N28  C15  C13  C10  180.00   0.0  0
 39F  CONST_34  N29  C12  C8   C10  180.00   0.0  0
 39F  CONST_35  N29  C12  C9   C14    0.00   0.0  0
 39F  CONST_36  N30  C13  C15  N28    0.00   0.0  0
 39F  CONST_37  C26  C16  N30  C13  180.00   0.0  0
 39F  CONST_38  CL1  C15  N28  C16  180.00   0.0  0
 39F  CONST_39  C26  C16  N28  C15  180.00   0.0  0
 39F  CONST_40  C2   C6   C11  C24  180.00   0.0  0
 39F  CONST_41  C3   C7   C11  C24  180.00   0.0  0
 39F  CONST_42  N31  C14  C9   C12  180.00   0.0  0
 39F  CONST_43  N31  C14  C9   C4     0.00   0.0  0
 39F  CONST_44  CL1  C15  C13  C10    0.00   0.0  0
 39F  CONST_45  N31  C14  N27  N29  180.00   0.0  0
 39F  CONST_46  CL1  C15  C13  N30  180.00   0.0  0
 39F  CONST_47  H25  N28  C15  C13  180.00   0.0  0
 39F  CONST_48  H20  C8   C10  C13    0.00   0.0  0
 39F  CONST_49  H17  C5   C10  C13    0.00   0.0  0
 39F  CONST_50  H14  C2   C6   C11  180.00   0.0  0
 39F  CONST_51  H15  C3   C7   C11  180.00   0.0  0
 39F  CONST_52  H24  N27  N29  C12  180.00   0.0  0
 39F  CONST_53  H16  C4   C9   C12  180.00   0.0  0
 39F  CONST_54  H18  C6   C2   C1   180.00   0.0  0
 39F  CONST_55  H19  C7   C3   C1   180.00   0.0  0
 39F  CONST_56  H13  C1   C2   C6   180.00   0.0  0
 39F  CONST_59  C26  N33  C17  C22  180.00   0.0  0
 39F  CONST_60  H32  N33  C17  C22    0.00   0.0  0
 39F  CONST_61  O34  C17  N33  C26    0.00   0.0  0
 39F  Var_01    C23  C21  C19  C22   56.56  30.0  1
 39F  Var_02    C23  C20  C18  C22  -55.68  30.0  1
 39F  Var_03    C26  C24  C11  C6   -76.87  30.0  2
 39F  Var_04    H29  N32  C25  C23  174.44  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
 39F  chir_01  C22  C19  C17  C18  negativ
 39F  chir_02  C23  C20  C25  C21  positiv
 39F  chir_03  C26  N33  C24  C16  negativ

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
 39F  plan-1  C13  0.020
 39F  plan-1  C16  0.020
 39F  plan-1  C15  0.020
 39F  plan-1  C10  0.020
 39F  plan-1  C26  0.020
 39F  plan-1  N28  0.020
 39F  plan-1  N30  0.020
 39F  plan-1  CL1  0.020
 39F  plan-1  H25  0.020
 39F  plan-2  C24  0.020
 39F  plan-2  C11  0.020
 39F  plan-2  C1   0.020
 39F  plan-2  C2   0.020
 39F  plan-2  C3   0.020
 39F  plan-2  C6   0.020
 39F  plan-2  C7   0.020
 39F  plan-2  H13  0.020
 39F  plan-2  H14  0.020
 39F  plan-2  H15  0.020
 39F  plan-2  H18  0.020
 39F  plan-2  H19  0.020
 39F  plan-3  C13  0.020
 39F  plan-3  C12  0.020
 39F  plan-3  C4   0.020
 39F  plan-3  C5   0.020
 39F  plan-3  C8   0.020
 39F  plan-3  C9   0.020
 39F  plan-3  C10  0.020
 39F  plan-3  C14  0.020
 39F  plan-3  N27  0.020
 39F  plan-3  N29  0.020
 39F  plan-3  N31  0.020
 39F  plan-3  H16  0.020
 39F  plan-3  H17  0.020
 39F  plan-3  H20  0.020
 39F  plan-3  H24  0.020
 39F  plan-4  C14  0.020
 39F  plan-4  N31  0.020
 39F  plan-4  H27  0.020
 39F  plan-4  H28  0.020
 39F  plan-5  C17  0.020
 39F  plan-5  C22  0.020
 39F  plan-5  C26  0.020
 39F  plan-5  N33  0.020
 39F  plan-5  O34  0.020
 39F  plan-5  H32  0.020

