# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 00:20:49 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-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)c(Cl)cc(OC5CC5)c4C#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
 85K  85K  "(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium"
  ligand  52  33  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_85K
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
 85K  N1    N   N     0  -0.253  -33.2937  -49.4305  -10.1721
 85K  N12   N   NT3   1  -0.779  -33.0444  -41.4870   -8.9311
 85K  C13   C   CR6   0   0.086  -30.8798  -46.6835  -10.3755
 85K  C15   C   CR16  0  -0.252  -28.8922  -45.5010  -11.0894
 85K  C17   C   CR66  0   0.165  -30.7749  -44.2750  -10.1978
 85K  N     N   NR5   0  -0.328  -32.1691  -50.0124   -9.7785
 85K  C     C   CH3   0  -0.531  -32.1711  -51.4152   -9.4282
 85K  C1    C   CR15  0  -0.079  -32.9823  -48.1759  -10.4256
 85K  C12   C   CR5   0  -0.183  -31.6157  -47.9320  -10.2035
 85K  C14   C   CR16  0  -0.314  -29.5838  -46.6780  -10.9173
 85K  C16   C   CR16  0  -0.424  -31.4640  -45.4762  -10.0207
 85K  C18   C   CR6   0   0.175  -31.3267  -42.9877   -9.8460
 85K  C19   C   CH2   0  -0.356  -32.7011  -42.8871   -9.2539
 85K  C1A   C   CR66  0  -0.073  -29.4805  -44.2891  -10.7322
 85K  C1B   C   CR6   0   0.522  -28.7555  -43.0328  -10.9213
 85K  C1C   C   CR5   0   0.463  -31.1270  -49.1577   -9.7852
 85K  C1D   C   CR6   0  -0.188  -29.7709  -49.5208   -9.3665
 85K  C1E   C   CR6   0   0.621  -29.2570  -49.0111   -8.1920
 85K  C1F   C   CR6   0  -0.209  -27.9624  -49.3094   -7.7933
 85K  C1G   C   CR16  0  -0.322  -27.1528  -50.1256   -8.5632
 85K  C1H   C   CR6   0   0.427  -27.6463  -50.6546   -9.7519
 85K  C1I   C   CH1   0  -0.021  -25.6305  -51.7684  -10.2451
 85K  C1K   C   CH2   0  -0.511  -25.3936  -52.8632   -9.2601
 85K  C1L   C   CH2   0  -0.516  -25.1593  -53.0878  -10.7284
 85K  C1M   C   CR6   0  -0.057  -28.9544  -50.3483  -10.1458
 85K  C1N   C   CSP   0   0.022  -29.4455  -50.8665  -11.3756
 85K  F     F   F     0  -0.272  -30.0132  -48.2268   -7.4296
 85K  N13   N   N     0  -0.234  -30.6876  -41.8918  -10.0183
 85K  N14   N   NR16  0  -0.509  -29.4630  -41.9266  -10.5376
 85K  N15   N   NS    0  -0.226  -29.8573  -51.2806  -12.3685
 85K  O1    O   O2    0  -0.448  -26.9539  -51.4368  -10.5797
 85K  CL    CL  CL    0  -0.050  -27.3763  -48.6533   -6.3239
 85K  H31   H   HNT3  0   0.487  -33.9945  -41.4256   -8.5628
 85K  H212  H   HNT3  0   0.475  -32.4202  -41.0873   -8.2282
 85K  H112  H   HNT3  0   0.474  -32.9955  -40.8802   -9.7510
 85K  H123  H   HCR6  0   0.275  -27.8978  -45.5132  -11.5138
 85K  H2    H   HCH3  0   0.280  -33.0681  -51.6355   -8.8563
 85K  H1    H   HCH3  0   0.269  -32.1533  -52.0348  -10.3235
 85K  H3    H   HCH3  0   0.268  -31.3022  -51.6445   -8.8177
 85K  H     H   HCR5  0   0.270  -33.7317  -47.4814  -10.7760
 85K  H12   H   HCR6  0   0.272  -29.1263  -47.6060  -11.2329
 85K  H124  H   HCR6  0   0.271  -32.4575  -45.4786   -9.5906
 85K  H21   H   HCH2  0   0.325  -33.4586  -43.2576   -9.9439
 85K  H11   H   HCH2  0   0.323  -32.7759  -43.4619   -8.3313
 85K  H126  H   HCR6  0   0.331  -26.1478  -50.3392   -8.2276
 85K  H127  H   HCH1  0   0.280  -24.9505  -50.9214  -10.2694
 85K  H114  H   HCH2  0   0.273  -26.2596  -53.3387   -8.8169
 85K  H214  H   HCH2  0   0.268  -24.5422  -52.7679   -8.5990
 85K  H213  H   HCH2  0   0.267  -24.1433  -53.1530  -11.0936
 85K  H113  H   HCH2  0   0.269  -25.8701  -53.7114  -11.2557
 85K  H125  H   HNR6  0   0.428  -29.0271  -41.0200  -10.6415
 85K  O     O   O     0  -0.449  -27.6288  -42.9388  -11.3768

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
 85K  N15  C1N   triple    1.152  0.020  1.152
 85K  C1L  C1K   single    1.504  0.020  1.504
 85K  C1L  C1I   single    1.482  0.020  1.482
 85K  C1N  C1M   single    1.422  0.020  1.422
 85K  O    C1B   double    1.219  0.020  1.219
 85K  C1B  N14   single    1.368  0.020  1.368
 85K  C1B  C1A   single    1.463  0.020  1.463
 85K  C15  C1A   aromatic  1.394  0.020  1.394
 85K  C15  C14   aromatic  1.376  0.020  1.376
 85K  N14  N13   single    1.331  0.020  1.331
 85K  C1A  C17   aromatic  1.400  0.020  1.400
 85K  C14  C13   aromatic  1.405  0.020  1.405
 85K  O1   C1I   single    1.405  0.020  1.405
 85K  O1   C1H   single    1.333  0.020  1.333
 85K  C1K  C1I   single    1.492  0.020  1.492
 85K  N13  C18   double    1.280  0.020  1.280
 85K  C17  C18   single    1.444  0.020  1.444
 85K  C17  C16   aromatic  1.396  0.020  1.396
 85K  C13  C16   aromatic  1.387  0.020  1.387
 85K  C13  C12   single    1.459  0.020  1.459
 85K  C18  C19   single    1.500  0.020  1.500
 85K  C1   C12   aromatic  1.406  0.020  1.406
 85K  C1   N1    aromatic  1.317  0.020  1.317
 85K  N12  C19   single    1.477  0.020  1.477
 85K  C1M  C1H   aromatic  1.400  0.020  1.400
 85K  C1M  C1D   aromatic  1.400  0.020  1.400
 85K  C12  C1C   aromatic  1.384  0.020  1.384
 85K  N1   N     aromatic  1.326  0.020  1.326
 85K  C1H  C1G   aromatic  1.392  0.020  1.392
 85K  C1C  N     aromatic  1.348  0.020  1.348
 85K  C1C  C1D   single    1.465  0.020  1.465
 85K  N    C     single    1.446  0.020  1.446
 85K  C1D  C1E   aromatic  1.380  0.020  1.380
 85K  C1G  C1F   aromatic  1.384  0.020  1.384
 85K  C1E  C1F   aromatic  1.387  0.020  1.387
 85K  C1E  F     single    1.330  0.020  1.330
 85K  C1F  CL    single    1.713  0.020  1.713
 85K  N12  H31   single    0.890  0.020  1.040
 85K  N12  H212  single    0.890  0.020  1.040
 85K  N12  H112  single    0.890  0.020  1.040
 85K  C15  H123  single    0.930  0.020  1.080
 85K  C    H2    single    0.970  0.020  1.090
 85K  C    H1    single    0.970  0.020  1.090
 85K  C    H3    single    0.970  0.020  1.090
 85K  C1   H     single    0.930  0.020  1.080
 85K  C14  H12   single    0.930  0.020  1.080
 85K  C16  H124  single    0.930  0.020  1.080
 85K  C19  H21   single    0.970  0.020  1.090
 85K  C19  H11   single    0.970  0.020  1.090
 85K  C1G  H126  single    0.930  0.020  1.080
 85K  C1I  H127  single    0.970  0.020  1.090
 85K  C1K  H114  single    0.970  0.020  1.090
 85K  C1K  H214  single    0.970  0.020  1.090
 85K  C1L  H213  single    0.970  0.020  1.090
 85K  C1L  H113  single    0.970  0.020  1.090
 85K  N14  H125  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
 85K  C1    N1   N     105.94  3.000
 85K  H112  N12  H212  106.90  3.000
 85K  H112  N12  H31   107.37  3.000
 85K  H212  N12  H31   107.27  3.000
 85K  H112  N12  C19   112.13  3.000
 85K  H212  N12  C19   112.28  3.000
 85K  H31   N12  C19   110.62  3.000
 85K  C16   C13  C14   118.93  3.000
 85K  C16   C13  C12   120.13  3.000
 85K  C14   C13  C12   120.93  3.000
 85K  H123  C15  C1A   119.91  3.000
 85K  H123  C15  C14   120.11  3.000
 85K  C1A   C15  C14   119.97  3.000
 85K  C1A   C17  C18   117.07  3.000
 85K  C18   C17  C16   123.19  3.000
 85K  C1A   C17  C16   119.73  3.000
 85K  C1C   N    C     128.14  3.000
 85K  C     N    N1    119.77  3.000
 85K  C1C   N    N1    112.09  3.000
 85K  H3    C    H1    109.19  3.000
 85K  H3    C    H2    108.77  3.000
 85K  H1    C    H2    109.32  3.000
 85K  H3    C    N     109.86  3.000
 85K  H1    C    N     110.66  3.000
 85K  H2    C    N     109.00  3.000
 85K  H     C1   C12   127.89  3.000
 85K  H     C1   N1    120.72  3.000
 85K  C12   C1   N1    111.38  3.000
 85K  C1C   C12  C1    103.73  3.000
 85K  C1C   C12  C13   127.96  3.000
 85K  C1    C12  C13   128.31  3.000
 85K  H12   C14  C15   119.00  3.000
 85K  H12   C14  C13   119.96  3.000
 85K  C15   C14  C13   121.02  3.000
 85K  H124  C16  C17   120.35  3.000
 85K  H124  C16  C13   119.08  3.000
 85K  C17   C16  C13   120.56  3.000
 85K  N13   C18  C19   116.95  3.000
 85K  C19   C18  C17   120.40  3.000
 85K  N13   C18  C17   122.65  3.000
 85K  H11   C19  H21   108.01  3.000
 85K  H11   C19  C18   111.21  3.000
 85K  H21   C19  C18   111.36  3.000
 85K  H11   C19  N12   107.40  3.000
 85K  H21   C19  N12   107.40  3.000
 85K  C18   C19  N12   111.27  3.000
 85K  C1B   C1A  C17   119.92  3.000
 85K  C17   C1A  C15   119.78  3.000
 85K  C1B   C1A  C15   120.29  3.000
 85K  N14   C1B  C1A   113.69  3.000
 85K  C1A   C1B  O     124.94  3.000
 85K  N14   C1B  O     121.37  3.000
 85K  C1D   C1C  C12   129.24  3.000
 85K  C1D   C1C  N     123.86  3.000
 85K  C12   C1C  N     106.87  3.000
 85K  C1M   C1D  C1E   118.37  3.000
 85K  C1E   C1D  C1C   119.77  3.000
 85K  C1M   C1D  C1C   121.83  3.000
 85K  F     C1E  C1F   119.52  3.000
 85K  F     C1E  C1D   119.61  3.000
 85K  C1F   C1E  C1D   120.86  3.000
 85K  CL    C1F  C1G   120.21  3.000
 85K  CL    C1F  C1E   118.93  3.000
 85K  C1G   C1F  C1E   120.86  3.000
 85K  H126  C1G  C1H   121.32  3.000
 85K  H126  C1G  C1F   119.21  3.000
 85K  C1H   C1G  C1F   119.48  3.000
 85K  O1    C1H  C1M   116.04  3.000
 85K  C1M   C1H  C1G   119.24  3.000
 85K  O1    C1H  C1G   124.71  3.000
 85K  H127  C1I  O1    113.60  3.000
 85K  H127  C1I  C1L   119.19  3.000
 85K  O1    C1I  C1L   115.59  3.000
 85K  H127  C1I  C1K   119.18  3.000
 85K  O1    C1I  C1K   118.70  3.000
 85K  C1L   C1I  C1K    60.75  3.000
 85K  H214  C1K  H114  114.70  3.000
 85K  H214  C1K  C1L   119.15  3.000
 85K  H114  C1K  C1L   117.30  3.000
 85K  H214  C1K  C1I   117.63  3.000
 85K  H114  C1K  C1I   117.74  3.000
 85K  C1L   C1K  C1I    59.31  3.000
 85K  H113  C1L  H213  114.68  3.000
 85K  H113  C1L  C1K   117.34  3.000
 85K  H213  C1L  C1K   119.01  3.000
 85K  H113  C1L  C1I   117.57  3.000
 85K  H213  C1L  C1I   117.54  3.000
 85K  C1K   C1L  C1I    59.94  3.000
 85K  C1N   C1M  C1H   119.09  3.000
 85K  C1H   C1M  C1D   121.18  3.000
 85K  C1N   C1M  C1D   119.71  3.000
 85K  N15   C1N  C1M   180.00  3.000
 85K  N14   N13  C18   119.31  3.000
 85K  H125  N14  N13   114.41  3.000
 85K  H125  N14  C1B   118.24  3.000
 85K  N13   N14  C1B   127.34  3.000
 85K  C1I   O1   C1H   118.68  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
 85K  CONST_01  C13   C12  C1   N1    180.00   0.0  0
 85K  CONST_02  C1C   C12  C1   N1      0.00   0.0  0
 85K  CONST_03  C12   C1C  N    N1      0.00   0.0  0
 85K  CONST_04  C1D   C1C  N    N1    180.00   0.0  0
 85K  CONST_05  C1A   C15  C14  C13     0.00   0.0  0
 85K  CONST_06  C1A   C17  C16  C13     0.00   0.0  0
 85K  CONST_07  N     C1C  C12  C13   180.00   0.0  0
 85K  CONST_08  C1D   C1C  C12  C13     0.00   0.0  0
 85K  CONST_09  C16   C17  C1A  C15     0.00   0.0  0
 85K  CONST_10  C16   C13  C14  C15     0.00   0.0  0
 85K  CONST_11  C12   C13  C14  C15   180.00   0.0  0
 85K  CONST_12  C14   C15  C1A  C17     0.00   0.0  0
 85K  CONST_13  C14   C13  C16  C17     0.00   0.0  0
 85K  CONST_14  C12   C13  C16  C17   180.00   0.0  0
 85K  CONST_15  C12   C1   N1   N       0.00   0.0  0
 85K  CONST_16  C1    C12  C1C  N       0.00   0.0  0
 85K  CONST_21  C1D   C1C  C12  C1    180.00   0.0  0
 85K  CONST_22  C1C   N    N1   C1      0.00   0.0  0
 85K  CONST_27  C1H   C1M  C1D  C1C   180.00   0.0  0
 85K  CONST_28  C1F   C1E  C1D  C1C   180.00   0.0  0
 85K  CONST_29  C1G   C1H  C1M  C1D     0.00   0.0  0
 85K  CONST_30  C1G   C1F  C1E  C1D     0.00   0.0  0
 85K  CONST_31  C1H   C1M  C1D  C1E     0.00   0.0  0
 85K  CONST_32  C1H   C1G  C1F  C1E     0.00   0.0  0
 85K  CONST_33  C1M   C1H  C1G  C1F     0.00   0.0  0
 85K  CONST_34  C1M   C1D  C1E  C1F     0.00   0.0  0
 85K  CONST_35  N13   N14  C1B  C1A     0.00   0.0  0
 85K  CONST_36  C1    N1   N    C     180.00   0.0  0
 85K  CONST_37  C12   C1C  N    C     180.00   0.0  0
 85K  CONST_38  C1D   C1C  N    C       0.00   0.0  0
 85K  CONST_39  C1N   C1M  C1D  C1C     0.00   0.0  0
 85K  CONST_40  F     C1E  C1D  C1C     0.00   0.0  0
 85K  CONST_41  O1    C1H  C1M  C1D   180.00   0.0  0
 85K  CONST_42  CL    C1F  C1E  C1D   180.00   0.0  0
 85K  CONST_43  C1N   C1M  C1D  C1E   180.00   0.0  0
 85K  CONST_44  O1    C1H  C1G  C1F   180.00   0.0  0
 85K  CONST_45  C1N   C1M  C1H  C1G   180.00   0.0  0
 85K  CONST_46  F     C1E  C1F  C1G   180.00   0.0  0
 85K  CONST_47  CL    C1F  C1G  C1H   180.00   0.0  0
 85K  CONST_48  F     C1E  C1D  C1M   180.00   0.0  0
 85K  CONST_49  N13   N14  C1B  O     180.00   0.0  0
 85K  CONST_50  H123  C15  C14  C13   180.00   0.0  0
 85K  CONST_51  H     C1   C12  C13     0.00   0.0  0
 85K  CONST_52  H123  C15  C1A  C17   180.00   0.0  0
 85K  CONST_53  H     C1   N1   N     180.00   0.0  0
 85K  CONST_54  H12   C14  C13  C12     0.00   0.0  0
 85K  CONST_55  H124  C16  C13  C12     0.00   0.0  0
 85K  CONST_56  H124  C16  C13  C14   180.00   0.0  0
 85K  CONST_57  H12   C14  C13  C16   180.00   0.0  0
 85K  CONST_58  H124  C16  C17  C18     0.00   0.0  0
 85K  CONST_59  H12   C14  C15  C1A   180.00   0.0  0
 85K  CONST_60  H124  C16  C17  C1A   180.00   0.0  0
 85K  CONST_61  H123  C15  C1A  C1B     0.00   0.0  0
 85K  CONST_62  H     C1   C12  C1C   180.00   0.0  0
 85K  CONST_63  H126  C1G  C1F  C1E   180.00   0.0  0
 85K  CONST_64  H126  C1G  C1H  C1M   180.00   0.0  0
 85K  CONST_65  H125  N14  C1B  C1A   180.00   0.0  0
 85K  CONST_66  H125  N14  C1B  O       0.00   0.0  0
 85K  Var_01    N14   C1B  C1A  C15   179.42  30.0  1
 85K  Var_02    N14   C1B  C1A  C17    -0.18  30.0  1
 85K  Var_03    N14   N13  C18  C17    -0.22  30.0  1
 85K  Var_04    N13   C18  C17  C16  -179.69  30.0  1
 85K  Var_05    C1B   N14  N13  C18    -0.61  30.0  1
 85K  Var_06    N13   C18  C17  C1A     0.74  30.0  1
 85K  Var_07    O     C1B  C1A  C15    -0.43  30.0  1
 85K  Var_08    O     C1B  C1A  C17   179.97  30.0  1
 85K  Var_09    C19   C18  C17  C16     0.24  30.0  1
 85K  Var_10    N14   N13  C18  C19   179.85  30.0  1
 85K  Var_11    C1A   C17  C18  C19  -179.34  30.0  1
 85K  Var_12    C1I   O1   C1H  C1G     0.28  30.0  1
 85K  Var_13    C1L   C1I  O1   C1H   149.66  30.0  3
 85K  Var_14    C1K   C1I  O1   C1H    80.47  30.0  3
 85K  Var_15    C1M   C1H  O1   C1I   179.38  30.0  2
 85K  Var_16    O1    C1I  C1L  C1K  -110.00  30.0  1
 85K  Var_17    H125  N14  N13  C18   179.98  30.0  1
 85K  Var_18    H114  C1K  C1L  C1I   107.63  30.0  1
 85K  Var_19    H214  C1K  C1L  C1I  -106.64  30.0  1
 85K  Var_20    H213  C1L  C1K  C1I   106.86  30.0  1
 85K  Var_21    H113  C1L  C1K  C1I  -107.63  30.0  1
 85K  Var_22    H127  C1I  C1L  C1K   109.10  30.0  1
 85K  Var_23    N13   C18  C19  N12    -1.95  30.0  2
 85K  Var_24    C17   C18  C19  N12   178.12  30.0  2
 85K  Var_25    H2    C    N    N1    -41.30  30.0  2
 85K  Var_26    H1    C    N    N1     78.95  30.0  2
 85K  Var_27    H3    C    N    N1   -160.40  30.0  2
 85K  Var_28    H21   C19  C18  C17   -62.08  30.0  3
 85K  Var_29    H11   C19  C18  C17    58.44  30.0  3
 85K  Var_30    H2    C    N    C1C   139.87  30.0  2
 85K  Var_31    H1    C    N    C1C   -99.87  30.0  2
 85K  Var_32    H3    C    N    C1C    20.78  30.0  2
 85K  Var_33    H127  C1I  O1   C1H   -67.27  30.0  3
 85K  Var_34    H21   C19  C18  N13   117.85  30.0  3
 85K  Var_35    H11   C19  C18  N13  -121.64  30.0  3
 85K  Var_36    H213  C1L  C1I  O1    140.72  30.0  1
 85K  Var_37    H113  C1L  C1I  O1     -2.75  30.0  1
 85K  Var_38    H114  C1K  C1I  O1     -1.94  30.0  1
 85K  Var_39    H214  C1K  C1I  O1   -145.87  30.0  1
 85K  Var_40    H31   N12  C19  C18   177.81  30.0  3
 85K  Var_41    H212  N12  C19  C18   -62.39  30.0  3
 85K  Var_42    H112  N12  C19  C18    57.99  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
 85K  chir_01  C1I  C1L  O1  C1K  both

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
 85K  plan-1  N1    0.020
 85K  plan-1  C13   0.020
 85K  plan-1  N     0.020
 85K  plan-1  C     0.020
 85K  plan-1  C1    0.020
 85K  plan-1  C12   0.020
 85K  plan-1  C1C   0.020
 85K  plan-1  C1D   0.020
 85K  plan-1  H     0.020
 85K  plan-2  C13   0.020
 85K  plan-2  C15   0.020
 85K  plan-2  C17   0.020
 85K  plan-2  C12   0.020
 85K  plan-2  C14   0.020
 85K  plan-2  C16   0.020
 85K  plan-2  C18   0.020
 85K  plan-2  C1A   0.020
 85K  plan-2  C1B   0.020
 85K  plan-2  H123  0.020
 85K  plan-2  H12   0.020
 85K  plan-2  H124  0.020
 85K  plan-3  C1C   0.020
 85K  plan-3  C1D   0.020
 85K  plan-3  C1E   0.020
 85K  plan-3  C1F   0.020
 85K  plan-3  C1G   0.020
 85K  plan-3  C1H   0.020
 85K  plan-3  C1M   0.020
 85K  plan-3  C1N   0.020
 85K  plan-3  F     0.020
 85K  plan-3  N15   0.020
 85K  plan-3  O1    0.020
 85K  plan-3  CL    0.020
 85K  plan-3  H126  0.020
 85K  plan-4  C1A   0.020
 85K  plan-4  C1B   0.020
 85K  plan-4  N13   0.020
 85K  plan-4  N14   0.020
 85K  plan-4  H125  0.020
 85K  plan-4  O     0.020

