# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 21:53:04 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
#
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
 85E  85E  "{7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium"
  ligand  50  32  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_85E
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
 85E  N1    N  NR5   0  -0.326  -32.5621  -50.1594   -9.6894
 85E  N12   N  N     0  -0.253  -33.6173  -49.4675  -10.0972
 85E  C13   C  CR16  0  -0.304  -26.3555  -51.2606   -7.8859
 85E  C15   C  CR16  0  -0.242  -26.0917  -52.5474   -9.9053
 85E  C17   C  CR66  0   0.150  -28.1059  -51.2617   -9.5881
 85E  N     N  NS    0  -0.221  -30.2988  -51.5301  -12.3070
 85E  C     C  CR6   0   0.572  -29.6165  -49.5271   -8.0060
 85E  O     O  O     0  -0.449  -27.3826  -43.5394  -11.3636
 85E  C1    C  CR16  0  -0.477  -28.4044  -49.9424   -7.5477
 85E  F     F  F     0  -0.287  -30.3678  -48.7134   -7.2610
 85E  C12   C  CR66  0   0.108  -27.6215  -50.8161   -8.3315
 85E  C14   C  CR16  0  -0.244  -25.6079  -52.1057   -8.6567
 85E  C16   C  CR16  0  -0.313  -27.3126  -52.1362  -10.3635
 85E  C18   C  CR6   0   0.071  -29.3768  -50.7927  -10.0147
 85E  C19   C  CSP   0  -0.025  -29.8886  -51.1990  -11.2827
 85E  C1A   C  CR6   0  -0.223  -30.1355  -49.9305   -9.2473
 85E  C1B   C  CR5   0   0.461  -31.4358  -49.4189   -9.6911
 85E  C1C   C  CH3   0  -0.529  -32.7078  -51.5555   -9.3430
 85E  C1D   C  CR15  0  -0.081  -33.1748  -48.2539  -10.3529
 85E  C1E   C  CR5   0  -0.187  -31.7915  -48.1502  -10.1184
 85E  C1F   C  CR6   0   0.096  -30.9425  -46.9766  -10.2987
 85E  C1G   C  CR16  0  -0.318  -29.6215  -47.0967  -10.7620
 85E  C1H   C  CR16  0  -0.252  -28.8370  -45.9844  -10.9647
 85E  C1I   C  CR16  0  -0.431  -31.4485  -45.7093  -10.0437
 85E  C1K   C  CR6   0   0.174  -31.1353  -43.2297  -10.0092
 85E  C1L   C  CR66  0   0.167  -30.6643  -44.5732  -10.2521
 85E  C1M   C  CH2   0  -0.356  -32.5242  -42.9918   -9.4983
 85E  C1N   C  CR66  0  -0.075  -29.3508  -44.7129  -10.7168
 85E  C1O   C  CR6   0   0.522  -28.5296  -43.5256  -10.9517
 85E  N13   N  NT3   1  -0.779  -32.7914  -41.5492   -9.3254
 85E  N14   N  N     0  -0.234  -30.4095  -42.1948  -10.2140
 85E  N15   N  NR16  0  -0.509  -29.1685  -42.3497  -10.6679
 85E  H1    H  HCR6  0   0.272  -25.9889  -50.9188   -6.9263
 85E  H123  H  HCR6  0   0.273  -25.4903  -53.2168  -10.5056
 85E  H     H  HCR6  0   0.297  -28.0410  -49.6084   -6.5835
 85E  H12   H  HCR6  0   0.271  -24.6393  -52.4408   -8.3106
 85E  H124  H  HCR6  0   0.267  -27.6711  -52.4834  -11.3243
 85E  H3    H  HCH3  0   0.279  -33.6432  -51.6898   -8.8074
 85E  H11   H  HCH3  0   0.268  -32.7128  -52.1756  -10.2383
 85E  H2    H  HCH3  0   0.268  -31.8881  -51.8636   -8.7001
 85E  H125  H  HCR5  0   0.270  -33.8455  -47.4890  -10.7156
 85E  H126  H  HCR6  0   0.271  -29.2151  -48.0716  -10.9937
 85E  H127  H  HCR6  0   0.275  -27.8254  -46.0946  -11.3307
 85E  H128  H  HCR6  0   0.271  -32.4602  -45.6140   -9.6701
 85E  H112  H  HCH2  0   0.324  -33.2722  -43.3801  -10.1889
 85E  H21   H  HCH2  0   0.324  -32.6790  -43.4693   -8.5310
 85E  H212  H  HNT3  0   0.487  -33.7360  -41.4010   -8.9671
 85E  H31   H  HNT3  0   0.474  -32.1446  -41.1136   -8.6657
 85E  H113  H  HNT3  0   0.474  -32.7136  -41.0326  -10.2030
 85E  H129  H  HNR6  0   0.428  -28.6635  -41.4847  -10.8071

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
 85E  N    C19   triple    1.152  0.020  1.152
 85E  C19  C18   single    1.426  0.020  1.426
 85E  O    C1O   double    1.219  0.020  1.219
 85E  C1O  C1N   single    1.463  0.020  1.463
 85E  C1O  N15   single    1.368  0.020  1.368
 85E  C1H  C1N   aromatic  1.394  0.020  1.394
 85E  C1H  C1G   aromatic  1.376  0.020  1.376
 85E  C1N  C1L   aromatic  1.400  0.020  1.400
 85E  N15  N14   single    1.330  0.020  1.330
 85E  C1G  C1F   aromatic  1.405  0.020  1.405
 85E  C16  C15   aromatic  1.367  0.020  1.367
 85E  C16  C17   aromatic  1.413  0.020  1.413
 85E  C1F  C1I   aromatic  1.388  0.020  1.388
 85E  C1F  C1E   single    1.460  0.020  1.460
 85E  C1L  C1I   aromatic  1.396  0.020  1.396
 85E  C1L  C1K   single    1.444  0.020  1.444
 85E  N14  C1K   double    1.281  0.020  1.281
 85E  C15  C14   aromatic  1.410  0.020  1.410
 85E  C1K  C1M   single    1.499  0.020  1.499
 85E  C18  C17   aromatic  1.420  0.020  1.420
 85E  C18  C1A   aromatic  1.381  0.020  1.381
 85E  C1D  C1E   aromatic  1.407  0.020  1.407
 85E  C1D  N12   aromatic  1.317  0.020  1.317
 85E  C1E  C1B   aromatic  1.385  0.020  1.385
 85E  N13  C1M   single    1.477  0.020  1.477
 85E  N12  N1    aromatic  1.326  0.020  1.326
 85E  C17  C12   aromatic  1.419  0.020  1.419
 85E  C1B  N1    aromatic  1.348  0.020  1.348
 85E  C1B  C1A   single    1.466  0.020  1.466
 85E  N1   C1C   single    1.446  0.020  1.446
 85E  C1A  C     aromatic  1.405  0.020  1.405
 85E  C14  C13   aromatic  1.366  0.020  1.366
 85E  C12  C13   aromatic  1.414  0.020  1.414
 85E  C12  C1    aromatic  1.411  0.020  1.411
 85E  C    C1    aromatic  1.361  0.020  1.361
 85E  C    F     single    1.335  0.020  1.335
 85E  C13  H1    single    0.930  0.020  1.080
 85E  C15  H123  single    0.930  0.020  1.080
 85E  C1   H     single    0.930  0.020  1.080
 85E  C14  H12   single    0.930  0.020  1.080
 85E  C16  H124  single    0.930  0.020  1.080
 85E  C1C  H3    single    0.970  0.020  1.090
 85E  C1C  H11   single    0.970  0.020  1.090
 85E  C1C  H2    single    0.970  0.020  1.090
 85E  C1D  H125  single    0.930  0.020  1.080
 85E  C1G  H126  single    0.930  0.020  1.080
 85E  C1H  H127  single    0.930  0.020  1.080
 85E  C1I  H128  single    0.930  0.020  1.080
 85E  C1M  H112  single    0.970  0.020  1.090
 85E  C1M  H21   single    0.970  0.020  1.090
 85E  N13  H212  single    0.890  0.020  1.040
 85E  N13  H31   single    0.890  0.020  1.040
 85E  N13  H113  single    0.890  0.020  1.040
 85E  N15  H129  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
 85E  C1C   N1   C1B   127.95  3.000
 85E  C1C   N1   N12   119.82  3.000
 85E  C1B   N1   N12   112.20  3.000
 85E  C1D   N12  N1    105.85  3.000
 85E  H1    C13  C14   120.66  3.000
 85E  H1    C13  C12   118.90  3.000
 85E  C14   C13  C12   120.44  3.000
 85E  H123  C15  C16   119.77  3.000
 85E  H123  C15  C14   119.64  3.000
 85E  C16   C15  C14   120.59  3.000
 85E  C18   C17  C16   122.83  3.000
 85E  C18   C17  C12   117.90  3.000
 85E  C16   C17  C12   119.27  3.000
 85E  C1A   C    F     117.41  3.000
 85E  F     C    C1    119.96  3.000
 85E  C1A   C    C1    122.62  3.000
 85E  H     C1   C12   119.95  3.000
 85E  H     C1   C     120.30  3.000
 85E  C12   C1   C     119.75  3.000
 85E  C1    C12  C17   119.81  3.000
 85E  C1    C12  C13   121.10  3.000
 85E  C17   C12  C13   119.09  3.000
 85E  H12   C14  C15   119.57  3.000
 85E  H12   C14  C13   120.07  3.000
 85E  C15   C14  C13   120.37  3.000
 85E  H124  C16  C17   119.97  3.000
 85E  H124  C16  C15   119.78  3.000
 85E  C17   C16  C15   120.25  3.000
 85E  C1A   C18  C19   118.34  3.000
 85E  C1A   C18  C17   122.05  3.000
 85E  C19   C18  C17   119.60  3.000
 85E  C18   C19  N     180.00  3.000
 85E  C1B   C1A  C18   122.47  3.000
 85E  C1B   C1A  C     119.67  3.000
 85E  C18   C1A  C     117.86  3.000
 85E  C1E   C1B  C1A   129.85  3.000
 85E  C1A   C1B  N1    123.30  3.000
 85E  C1E   C1B  N1    106.80  3.000
 85E  H2    C1C  H11   109.18  3.000
 85E  H2    C1C  H3    108.84  3.000
 85E  H11   C1C  H3    109.33  3.000
 85E  H2    C1C  N1    109.85  3.000
 85E  H11   C1C  N1    110.69  3.000
 85E  H3    C1C  N1    108.92  3.000
 85E  H125  C1D  C1E   127.90  3.000
 85E  H125  C1D  N12   120.61  3.000
 85E  C1E   C1D  N12   111.47  3.000
 85E  C1F   C1E  C1D   127.63  3.000
 85E  C1D   C1E  C1B   103.67  3.000
 85E  C1F   C1E  C1B   128.70  3.000
 85E  C1I   C1F  C1G   118.77  3.000
 85E  C1I   C1F  C1E   119.96  3.000
 85E  C1G   C1F  C1E   121.25  3.000
 85E  H126  C1G  C1H   118.88  3.000
 85E  H126  C1G  C1F   120.07  3.000
 85E  C1H   C1G  C1F   121.03  3.000
 85E  H127  C1H  C1N   119.87  3.000
 85E  H127  C1H  C1G   120.05  3.000
 85E  C1N   C1H  C1G   120.07  3.000
 85E  H128  C1I  C1L   120.31  3.000
 85E  H128  C1I  C1F   118.97  3.000
 85E  C1L   C1I  C1F   120.71  3.000
 85E  N14   C1K  C1M   116.84  3.000
 85E  C1M   C1K  C1L   120.48  3.000
 85E  N14   C1K  C1L   122.69  3.000
 85E  C1N   C1L  C1K   117.04  3.000
 85E  C1K   C1L  C1I   123.28  3.000
 85E  C1N   C1L  C1I   119.69  3.000
 85E  H21   C1M  H112  108.00  3.000
 85E  H21   C1M  N13   107.35  3.000
 85E  H112  C1M  N13   107.33  3.000
 85E  H21   C1M  C1K   111.39  3.000
 85E  H112  C1M  C1K   111.32  3.000
 85E  N13   C1M  C1K   111.25  3.000
 85E  C1O   C1N  C1L   119.93  3.000
 85E  C1L   C1N  C1H   119.73  3.000
 85E  C1O   C1N  C1H   120.34  3.000
 85E  N15   C1O  C1N   113.72  3.000
 85E  N15   C1O  O     121.29  3.000
 85E  C1N   C1O  O     124.99  3.000
 85E  H113  N13  H31   106.92  3.000
 85E  H113  N13  H212  107.37  3.000
 85E  H31   N13  H212  107.29  3.000
 85E  H113  N13  C1M   112.31  3.000
 85E  H31   N13  C1M   112.18  3.000
 85E  H212  N13  C1M   110.50  3.000
 85E  N15   N14  C1K   119.29  3.000
 85E  H129  N15  N14   114.41  3.000
 85E  H129  N15  C1O   118.26  3.000
 85E  N14   N15  C1O   127.33  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
 85E  CONST_01  C1E   C1D  N12  N1      0.00   0.0  0
 85E  CONST_02  C1F   C1E  C1B  N1    180.00   0.0  0
 85E  CONST_03  C1D   C1E  C1B  N1      0.00   0.0  0
 85E  CONST_06  C1F   C1E  C1D  N12   180.00   0.0  0
 85E  CONST_07  C1B   C1E  C1D  N12     0.00   0.0  0
 85E  CONST_08  C1E   C1B  N1   N12     0.00   0.0  0
 85E  CONST_09  C1A   C1B  N1   N12   180.00   0.0  0
 85E  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 85E  CONST_11  C16   C17  C12  C13     0.00   0.0  0
 85E  CONST_12  C18   C17  C12  C13   180.00   0.0  0
 85E  CONST_13  C     C1   C12  C13   180.00   0.0  0
 85E  CONST_14  C18   C17  C16  C15   180.00   0.0  0
 85E  CONST_15  C12   C17  C16  C15     0.00   0.0  0
 85E  CONST_16  C12   C13  C14  C15     0.00   0.0  0
 85E  CONST_17  C14   C15  C16  C17     0.00   0.0  0
 85E  CONST_18  C1B   C1A  C18  C17   180.00   0.0  0
 85E  CONST_19  C     C1A  C18  C17     0.00   0.0  0
 85E  CONST_20  C14   C13  C12  C17     0.00   0.0  0
 85E  CONST_21  C     C1   C12  C17     0.00   0.0  0
 85E  CONST_23  C16   C17  C12  C1    180.00   0.0  0
 85E  CONST_24  C18   C17  C12  C1      0.00   0.0  0
 85E  CONST_25  C14   C13  C12  C1    180.00   0.0  0
 85E  CONST_26  C18   C1A  C    C1      0.00   0.0  0
 85E  CONST_27  C1B   C1A  C    C1    180.00   0.0  0
 85E  CONST_28  C1A   C18  C17  C12     0.00   0.0  0
 85E  CONST_29  C1A   C    C1   C12     0.00   0.0  0
 85E  CONST_30  C1A   C18  C17  C16   180.00   0.0  0
 85E  CONST_32  C1F   C1E  C1B  C1A     0.00   0.0  0
 85E  CONST_33  C1D   C1E  C1B  C1A   180.00   0.0  0
 85E  CONST_36  C1D   N12  N1   C1B     0.00   0.0  0
 85E  CONST_39  C1H   C1G  C1F  C1E   180.00   0.0  0
 85E  CONST_40  C1L   C1I  C1F  C1E   180.00   0.0  0
 85E  CONST_41  C1N   C1H  C1G  C1F     0.00   0.0  0
 85E  CONST_42  C1N   C1L  C1I  C1F     0.00   0.0  0
 85E  CONST_43  C1L   C1N  C1H  C1G     0.00   0.0  0
 85E  CONST_44  C1L   C1I  C1F  C1G     0.00   0.0  0
 85E  CONST_45  C1I   C1L  C1N  C1H     0.00   0.0  0
 85E  CONST_46  C1I   C1F  C1G  C1H     0.00   0.0  0
 85E  CONST_47  N14   N15  C1O  C1N     0.00   0.0  0
 85E  CONST_48  C19   C18  C1A  C     180.00   0.0  0
 85E  CONST_49  C18   C1A  C    F     180.00   0.0  0
 85E  CONST_50  C1B   C1A  C    F       0.00   0.0  0
 85E  CONST_51  C12   C1   C    F     180.00   0.0  0
 85E  CONST_52  C19   C18  C17  C12   180.00   0.0  0
 85E  CONST_53  C19   C18  C17  C16     0.00   0.0  0
 85E  CONST_54  C1B   C1A  C18  C19     0.00   0.0  0
 85E  CONST_55  C1C   N1   C1B  C1A     0.00   0.0  0
 85E  CONST_56  C1D   N12  N1   C1C   180.00   0.0  0
 85E  CONST_57  C1E   C1B  N1   C1C   180.00   0.0  0
 85E  CONST_58  N14   N15  C1O  O     180.00   0.0  0
 85E  CONST_59  H125  C1D  N12  N1    180.00   0.0  0
 85E  CONST_60  H123  C15  C14  C13   180.00   0.0  0
 85E  CONST_61  H     C1   C12  C13     0.00   0.0  0
 85E  CONST_62  H1    C13  C14  C15   180.00   0.0  0
 85E  CONST_63  H123  C15  C16  C17   180.00   0.0  0
 85E  CONST_64  H1    C13  C12  C17   180.00   0.0  0
 85E  CONST_65  H     C1   C12  C17   180.00   0.0  0
 85E  CONST_66  H1    C13  C12  C1      0.00   0.0  0
 85E  CONST_67  H124  C16  C17  C12   180.00   0.0  0
 85E  CONST_68  H12   C14  C13  C12   180.00   0.0  0
 85E  CONST_69  H124  C16  C15  C14   180.00   0.0  0
 85E  CONST_70  H12   C14  C15  C16   180.00   0.0  0
 85E  CONST_71  H124  C16  C17  C18     0.00   0.0  0
 85E  CONST_72  H     C1   C    C1A   180.00   0.0  0
 85E  CONST_73  H125  C1D  C1E  C1B   180.00   0.0  0
 85E  CONST_74  H126  C1G  C1F  C1E     0.00   0.0  0
 85E  CONST_75  H128  C1I  C1F  C1E     0.00   0.0  0
 85E  CONST_76  H127  C1H  C1G  C1F   180.00   0.0  0
 85E  CONST_77  H125  C1D  C1E  C1F     0.00   0.0  0
 85E  CONST_78  H128  C1I  C1F  C1G   180.00   0.0  0
 85E  CONST_79  H126  C1G  C1F  C1I   180.00   0.0  0
 85E  CONST_80  H128  C1I  C1L  C1K     0.00   0.0  0
 85E  CONST_81  H127  C1H  C1N  C1L   180.00   0.0  0
 85E  CONST_82  H126  C1G  C1H  C1N   180.00   0.0  0
 85E  CONST_83  H128  C1I  C1L  C1N   180.00   0.0  0
 85E  CONST_84  H127  C1H  C1N  C1O     0.00   0.0  0
 85E  CONST_85  H129  N15  C1O  C1N   180.00   0.0  0
 85E  CONST_86  H129  N15  C1O  O       0.00   0.0  0
 85E  Var_01    N15   C1O  C1N  C1H   179.82  30.0  1
 85E  Var_02    N14   C1K  C1L  C1I  -179.45  30.0  1
 85E  Var_03    C1O   N15  N14  C1K    -0.44  30.0  1
 85E  Var_04    N15   C1O  C1N  C1L     0.40  30.0  1
 85E  Var_05    N15   N14  C1K  C1L    -0.06  30.0  1
 85E  Var_06    N14   C1K  C1L  C1N     0.68  30.0  1
 85E  Var_07    C1H   C1N  C1O  O       0.01  30.0  1
 85E  Var_08    C1L   C1N  C1O  O    -179.41  30.0  1
 85E  Var_09    C1M   C1K  C1L  C1I     0.46  30.0  1
 85E  Var_10    C1N   C1L  C1K  C1M  -179.41  30.0  1
 85E  Var_11    N15   N14  C1K  C1M  -179.98  30.0  1
 85E  Var_12    H129  N15  N14  C1K   179.74  30.0  1
 85E  Var_13    N13   C1M  C1K  C1L  -179.90  30.0  3
 85E  Var_14    N14   C1K  C1M  N13     0.01  30.0  1
 85E  Var_15    H3    C1C  N1   N12   -39.82  30.0  2
 85E  Var_16    H11   C1C  N1   N12    80.42  30.0  2
 85E  Var_17    H2    C1C  N1   N12  -158.95  30.0  2
 85E  Var_18    H3    C1C  N1   C1B   142.11  30.0  2
 85E  Var_19    H11   C1C  N1   C1B   -97.66  30.0  2
 85E  Var_20    H2    C1C  N1   C1B    22.98  30.0  2
 85E  Var_21    H112  C1M  C1K  C1L   -60.24  30.0  3
 85E  Var_22    H21   C1M  C1K  C1L    60.36  30.0  3
 85E  Var_23    H112  C1M  C1K  N14   119.68  30.0  3
 85E  Var_24    H21   C1M  C1K  N14  -119.72  30.0  3
 85E  Var_25    H212  N13  C1M  C1K  -179.35  30.0  3
 85E  Var_26    H31   N13  C1M  C1K   -59.68  30.0  3
 85E  Var_27    H113  N13  C1M  C1K    60.79  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
 85E  plan-1  N1    0.020
 85E  plan-1  N12   0.020
 85E  plan-1  C1A   0.020
 85E  plan-1  C1B   0.020
 85E  plan-1  C1C   0.020
 85E  plan-1  C1D   0.020
 85E  plan-1  C1E   0.020
 85E  plan-1  C1F   0.020
 85E  plan-1  H125  0.020
 85E  plan-2  C13   0.020
 85E  plan-2  C15   0.020
 85E  plan-2  C17   0.020
 85E  plan-2  N     0.020
 85E  plan-2  C     0.020
 85E  plan-2  C1    0.020
 85E  plan-2  F     0.020
 85E  plan-2  C12   0.020
 85E  plan-2  C14   0.020
 85E  plan-2  C16   0.020
 85E  plan-2  C18   0.020
 85E  plan-2  C19   0.020
 85E  plan-2  C1A   0.020
 85E  plan-2  C1B   0.020
 85E  plan-2  H1    0.020
 85E  plan-2  H123  0.020
 85E  plan-2  H     0.020
 85E  plan-2  H12   0.020
 85E  plan-2  H124  0.020
 85E  plan-3  C1E   0.020
 85E  plan-3  C1F   0.020
 85E  plan-3  C1G   0.020
 85E  plan-3  C1H   0.020
 85E  plan-3  C1I   0.020
 85E  plan-3  C1K   0.020
 85E  plan-3  C1L   0.020
 85E  plan-3  C1N   0.020
 85E  plan-3  C1O   0.020
 85E  plan-3  H126  0.020
 85E  plan-3  H127  0.020
 85E  plan-3  H128  0.020
 85E  plan-4  O     0.020
 85E  plan-4  C1N   0.020
 85E  plan-4  C1O   0.020
 85E  plan-4  N14   0.020
 85E  plan-4  N15   0.020
 85E  plan-4  H129  0.020

