# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 07:41:17 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cccc(c2)c3cnc(N)c(n3)C(=O)NC4[C@@H]5CC6C[C@H]4CC(O)(C6)C5
#
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
 0K1  0K1  3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide  ligand  61  33  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0K1
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
 0K1  C1   C  CR6   0   0.104  -1.9486  -0.3257  -0.4001
 0K1  C2   C  CR16  0  -0.431  -3.3159  -0.3292  -0.1306
 0K1  C3   C  CR16  0  -0.311  -1.3399   0.8704  -0.7835
 0K1  C4   C  CR6   0   0.140  -4.0895   0.8251  -0.2563
 0K1  C5   C  CR16  0  -0.217  -2.0965   2.0243  -0.9059
 0K1  C6   C  CR16  0  -0.350  -3.4591   2.0061  -0.6538
 0K1  C7   C  CR6   0   0.471   0.3742  -3.8043  -0.1076
 0K1  C8   C  CR6   0  -0.008   0.9327  -2.5019  -0.0126
 0K1  N10  N  N     0  -0.421   0.1600  -1.4391  -0.0988
 0K1  C11  C  CR16  0  -0.101  -1.6798  -2.8426  -0.3961
 0K1  C12  C  CR6   0   0.170  -1.1462  -1.5550  -0.2827
 0K1  C17  C  CR5   0  -0.135  -5.5223   0.7962   0.0266
 0K1  C18  C  CR15  0   0.015  -6.3759   1.8698   0.2097
 0K1  C19  C  CR15  0  -0.101  -6.3700  -0.3211   0.1719
 0K1  C23  C  CH1   0  -0.035   4.0568  -0.4750   0.5475
 0K1  C24  C  CH1   0  -0.270   4.0656   0.7174   1.5118
 0K1  C27  C  CR16  0  -0.257   4.7078  -0.0519  -0.7805
 0K1  C30  C  CR6   0   0.262   3.9884   2.3267  -0.4100
 0K1  C31  C  CR16  0  -0.254   6.1954   1.5174   0.4744
 0K1  C32  C  C     0  -0.457   5.4459   2.7071  -0.1307
 0K1  O15  O  O     0  -0.504   3.2150  -3.1728   0.1508
 0K1  C14  C  C     0   0.563   2.3953  -2.2564   0.1758
 0K1  N16  N  NH1   0  -0.661   2.7110  -0.9738   0.3725
 0K1  C29  C  C     0  -0.429   6.1602   0.3444  -0.5063
 0K1  O33  O  OH1   0  -0.684   3.2575   3.4249  -0.9203
 0K1  C28  C  C     0  -0.469   3.9584   1.1404  -1.3790
 0K1  C25  C  CH2   0  -0.469   3.3262   1.9146   0.9034
 0K1  C26  C  CH2   0  -0.428   5.5197   1.1079   1.7837
 0K1  N9   N  N     0  -0.412  -0.9449  -3.9286  -0.3070
 0K1  N21  N  N     0  -0.277  -7.6143   0.0402   0.4165
 0K1  N20  N  NR5   0  -0.266  -7.5985   1.3688   0.4366
 0K1  C22  C  CH3   0  -0.506  -8.8122   2.1049   0.6977
 0K1  H1   H  HCR6  0   0.243  -3.7870  -1.2421   0.2123
 0K1  H2   H  HCR6  0   0.243  -0.2802   0.8935  -0.9994
 0K1  H3   H  HCR6  0   0.259  -1.6216   2.9467  -1.2139
 0K1  H4   H  HCR6  0   0.251  -4.0342   2.9153  -0.7763
 0K1  H5   H  HCR6  0   0.271  -2.7365  -2.9961  -0.5845
 0K1  H6   H  HNH2  0   0.397   0.6292  -5.8129  -0.1500
 0K1  H7   H  HNH2  0   0.414   2.0895  -4.8868   0.0468
 0K1  H8   H  HCR5  0   0.293  -6.1969   2.9331   0.2029
 0K1  H9   H  HCR5  0   0.257  -6.1197  -1.3686   0.0942
 0K1  H10  H  HCH1  0   0.255   4.6488  -1.2837   0.9838
 0K1  H11  H  HCH1  0   0.249   3.5814   0.4238   2.4475
 0K1  H12  H  HCR6  0   0.243   4.6765  -0.8956  -1.4758
 0K1  H13  H  HCR6  0   0.234   7.2323   1.8036   0.6704
 0K1  H14  H  H     0   0.227   5.9324   3.0187  -1.0625
 0K1  H15  H  H     0   0.231   5.4763   3.5636   0.5514
 0K1  H16  H  HNH1  0   0.402   1.9361  -0.3274   0.3704
 0K1  H17  H  H     0   0.232   6.7155  -0.5074  -0.1007
 0K1  H18  H  H     0   0.232   6.6506   0.6221  -1.4443
 0K1  H19  H  HOH1  0   0.439   3.6666   3.6969  -1.7491
 0K1  H20  H  H     0   0.235   4.4273   1.4257  -2.3273
 0K1  H21  H  H     0   0.230   2.9222   0.8745  -1.6124
 0K1  H22  H  HCH2  0   0.227   2.2658   1.6957   0.7314
 0K1  H23  H  HCH2  0   0.245   3.3481   2.7509   1.6091
 0K1  H24  H  HCH2  0   0.234   5.5532   1.9333   2.5007
 0K1  H25  H  HCH2  0   0.234   6.0553   0.2705   2.2408
 0K1  H26  H  HCH3  0   0.261  -9.1795   1.8916   1.6998
 0K1  H27  H  HCH3  0   0.259  -8.6044   3.1677   0.6165
 0K1  H28  H  HCH3  0   0.262  -9.5768   1.8373  -0.0285
 0K1  N13  N  NH2   0  -0.833   1.0852  -4.9304   0.0068

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
 0K1  C29  C27  single    1.530  0.020  1.530
 0K1  C29  C31  single    1.529  0.020  1.529
 0K1  C22  N20  single    1.443  0.020  1.443
 0K1  C27  C28  single    1.530  0.020  1.530
 0K1  C27  C23  single    1.538  0.020  1.538
 0K1  C31  C32  single    1.531  0.020  1.531
 0K1  C31  C26  single    1.529  0.020  1.529
 0K1  C28  C30  single    1.532  0.020  1.532
 0K1  C32  C30  single    1.532  0.020  1.532
 0K1  N20  N21  aromatic  1.329  0.020  1.329
 0K1  N20  C18  aromatic  1.341  0.020  1.341
 0K1  N21  C19  aromatic  1.319  0.020  1.319
 0K1  C18  C17  aromatic  1.384  0.020  1.384
 0K1  C30  O33  single    1.414  0.020  1.414
 0K1  C30  C25  single    1.528  0.020  1.528
 0K1  C23  N16  single    1.446  0.020  1.446
 0K1  C23  C24  single    1.534  0.020  1.534
 0K1  C26  C24  single    1.530  0.020  1.530
 0K1  C19  C17  aromatic  1.410  0.020  1.410
 0K1  C17  C4   single    1.461  0.020  1.461
 0K1  N16  C14  single    1.335  0.020  1.335
 0K1  C24  C25  single    1.533  0.020  1.533
 0K1  C4   C2   aromatic  1.395  0.020  1.395
 0K1  C4   C6   aromatic  1.396  0.020  1.396
 0K1  C2   C1   aromatic  1.394  0.020  1.394
 0K1  C14  O15  double    1.230  0.020  1.230
 0K1  C14  C8   single    1.495  0.020  1.495
 0K1  C6   C5   aromatic  1.386  0.020  1.386
 0K1  N10  C8   aromatic  1.317  0.020  1.317
 0K1  N10  C12  aromatic  1.324  0.020  1.324
 0K1  C1   C12  single    1.473  0.020  1.473
 0K1  C1   C3   aromatic  1.396  0.020  1.396
 0K1  C8   C7   aromatic  1.420  0.020  1.420
 0K1  C5   C3   aromatic  1.385  0.020  1.385
 0K1  C12  C11  aromatic  1.398  0.020  1.398
 0K1  C7   N13  single    1.337  0.020  1.337
 0K1  C7   N9   aromatic  1.340  0.020  1.340
 0K1  C11  N9   aromatic  1.314  0.020  1.314
 0K1  C2   H1   single    0.930  0.020  1.080
 0K1  C3   H2   single    0.930  0.020  1.080
 0K1  C5   H3   single    0.930  0.020  1.080
 0K1  C6   H4   single    0.930  0.020  1.080
 0K1  C11  H5   single    0.930  0.020  1.080
 0K1  N13  H6   single    0.860  0.020  1.020
 0K1  N13  H7   single    0.860  0.020  1.020
 0K1  C18  H8   single    0.930  0.020  1.080
 0K1  C19  H9   single    0.930  0.020  1.080
 0K1  C23  H10  single    0.970  0.020  1.090
 0K1  C24  H11  single    0.970  0.020  1.090
 0K1  C27  H12  single    0.970  0.020  1.090
 0K1  C31  H13  single    0.970  0.020  1.090
 0K1  C32  H14  single    0.970  0.020  1.090
 0K1  C32  H15  single    0.970  0.020  1.090
 0K1  N16  H16  single    0.860  0.020  1.020
 0K1  C29  H17  single    0.970  0.020  1.090
 0K1  C29  H18  single    0.970  0.020  1.090
 0K1  O33  H19  single    0.850  0.020  0.980
 0K1  C28  H20  single    0.970  0.020  1.090
 0K1  C28  H21  single    0.970  0.020  1.090
 0K1  C25  H22  single    0.970  0.020  1.090
 0K1  C25  H23  single    0.970  0.020  1.090
 0K1  C26  H24  single    0.970  0.020  1.090
 0K1  C26  H25  single    0.970  0.020  1.090
 0K1  C22  H26  single    0.970  0.020  1.090
 0K1  C22  H27  single    0.970  0.020  1.090
 0K1  C22  H28  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
 0K1  C12  C1   C3   119.97  3.000
 0K1  C3   C1   C2   118.89  3.000
 0K1  C12  C1   C2   121.14  3.000
 0K1  H1   C2   C4   119.00  3.000
 0K1  H1   C2   C1   119.34  3.000
 0K1  C4   C2   C1   121.63  3.000
 0K1  H2   C3   C5   119.98  3.000
 0K1  H2   C3   C1   120.02  3.000
 0K1  C5   C3   C1   119.99  3.000
 0K1  C17  C4   C6   120.98  3.000
 0K1  C6   C4   C2   118.36  3.000
 0K1  C17  C4   C2   120.66  3.000
 0K1  H3   C5   C6   119.63  3.000
 0K1  H3   C5   C3   119.70  3.000
 0K1  C6   C5   C3   120.66  3.000
 0K1  H4   C6   C5   119.38  3.000
 0K1  H4   C6   C4   120.17  3.000
 0K1  C5   C6   C4   120.45  3.000
 0K1  N9   C7   N13  117.28  3.000
 0K1  N9   C7   C8   118.82  3.000
 0K1  N13  C7   C8   123.90  3.000
 0K1  C14  C8   N10  116.73  3.000
 0K1  N10  C8   C7   120.33  3.000
 0K1  C14  C8   C7   122.94  3.000
 0K1  C12  N10  C8   121.15  3.000
 0K1  H5   C11  N9   116.09  3.000
 0K1  H5   C11  C12  121.09  3.000
 0K1  N9   C11  C12  122.81  3.000
 0K1  C11  C12  N10  117.93  3.000
 0K1  C11  C12  C1   123.65  3.000
 0K1  N10  C12  C1   118.39  3.000
 0K1  C19  C17  C18  103.32  3.000
 0K1  C19  C17  C4   128.71  3.000
 0K1  C18  C17  C4   127.97  3.000
 0K1  H8   C18  N20  121.39  3.000
 0K1  H8   C18  C17  131.45  3.000
 0K1  N20  C18  C17  107.16  3.000
 0K1  H9   C19  N21  119.86  3.000
 0K1  H9   C19  C17  128.46  3.000
 0K1  N21  C19  C17  111.68  3.000
 0K1  H10  C23  N16  107.28  3.000
 0K1  H10  C23  C27  108.60  3.000
 0K1  N16  C23  C27  112.60  3.000
 0K1  H10  C23  C24  108.73  3.000
 0K1  N16  C23  C24  110.47  3.000
 0K1  C27  C23  C24  109.06  3.000
 0K1  H11  C24  C26  109.71  3.000
 0K1  H11  C24  C25  109.61  3.000
 0K1  C26  C24  C25  109.24  3.000
 0K1  H11  C24  C23  109.07  3.000
 0K1  C25  C24  C23  110.79  3.000
 0K1  C26  C24  C23  108.40  3.000
 0K1  H12  C27  C28  109.78  3.000
 0K1  H12  C27  C29  109.93  3.000
 0K1  C28  C27  C29  109.46  3.000
 0K1  H12  C27  C23  108.94  3.000
 0K1  C28  C27  C23  110.16  3.000
 0K1  C29  C27  C23  108.55  3.000
 0K1  C25  C30  C28  109.05  3.000
 0K1  C25  C30  O33  107.19  3.000
 0K1  C28  C30  O33  111.28  3.000
 0K1  C25  C30  C32  108.82  3.000
 0K1  O33  C30  C32  111.38  3.000
 0K1  C28  C30  C32  109.04  3.000
 0K1  H13  C31  C26  109.61  3.000
 0K1  H13  C31  C29  109.73  3.000
 0K1  C26  C31  C29  109.48  3.000
 0K1  H13  C31  C32  109.38  3.000
 0K1  C26  C31  C32  109.28  3.000
 0K1  C29  C31  C32  109.35  3.000
 0K1  H15  C32  H14  107.14  3.000
 0K1  H15  C32  C31  110.37  3.000
 0K1  H14  C32  C31  109.85  3.000
 0K1  H15  C32  C30  109.52  3.000
 0K1  H14  C32  C30  109.74  3.000
 0K1  C31  C32  C30  110.18  3.000
 0K1  N16  C14  O15  124.14  3.000
 0K1  O15  C14  C8   121.81  3.000
 0K1  N16  C14  C8   114.05  3.000
 0K1  H16  N16  C14  115.68  3.000
 0K1  H16  N16  C23  119.60  3.000
 0K1  C14  N16  C23  124.69  3.000
 0K1  H18  C29  H17  106.72  3.000
 0K1  H18  C29  C31  110.16  3.000
 0K1  H17  C29  C31  110.34  3.000
 0K1  H18  C29  C27  109.72  3.000
 0K1  H17  C29  C27  110.26  3.000
 0K1  C31  C29  C27  109.60  3.000
 0K1  H19  O33  C30  108.06  3.000
 0K1  H21  C28  H20  106.48  3.000
 0K1  H21  C28  C30  109.96  3.000
 0K1  H20  C28  C30  109.71  3.000
 0K1  H21  C28  C27  110.96  3.000
 0K1  H20  C28  C27  109.38  3.000
 0K1  C30  C28  C27  110.27  3.000
 0K1  H23  C25  H22  105.85  3.000
 0K1  H23  C25  C30  109.86  3.000
 0K1  H22  C25  C30  109.77  3.000
 0K1  H23  C25  C24  109.34  3.000
 0K1  H22  C25  C24  111.89  3.000
 0K1  C30  C25  C24  110.05  3.000
 0K1  H25  C26  H24  106.78  3.000
 0K1  H25  C26  C31  110.27  3.000
 0K1  H24  C26  C31  110.22  3.000
 0K1  H25  C26  C24  110.13  3.000
 0K1  H24  C26  C24  109.76  3.000
 0K1  C31  C26  C24  109.64  3.000
 0K1  C11  N9   C7   118.94  3.000
 0K1  N20  N21  C19  105.40  3.000
 0K1  C22  N20  N21  120.17  3.000
 0K1  N21  N20  C18  112.45  3.000
 0K1  C22  N20  C18  127.37  3.000
 0K1  H28  C22  H27  108.98  3.000
 0K1  H28  C22  H26  109.22  3.000
 0K1  H27  C22  H26  108.98  3.000
 0K1  H28  C22  N20  110.18  3.000
 0K1  H27  C22  N20  108.95  3.000
 0K1  H26  C22  N20  110.51  3.000
 0K1  H7   N13  H6   119.79  3.000
 0K1  H7   N13  C7   119.86  3.000
 0K1  H6   N13  C7   119.00  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
 0K1  CONST_01  C17  C4   C2   C1    180.00   0.0  0
 0K1  CONST_02  C6   C4   C2   C1      0.00   0.0  0
 0K1  CONST_03  C8   N10  C12  C1    180.00   0.0  0
 0K1  CONST_04  N9   C11  C12  C1    180.00   0.0  0
 0K1  CONST_05  C6   C5   C3   C1      0.00   0.0  0
 0K1  CONST_06  C18  C17  C4   C2    180.00   0.0  0
 0K1  CONST_07  C19  C17  C4   C2      0.00   0.0  0
 0K1  CONST_08  C5   C6   C4   C2      0.00   0.0  0
 0K1  CONST_11  C5   C3   C1   C2      0.00   0.0  0
 0K1  CONST_12  C4   C2   C1   C3      0.00   0.0  0
 0K1  CONST_15  C4   C6   C5   C3      0.00   0.0  0
 0K1  CONST_16  N20  C18  C17  C4    180.00   0.0  0
 0K1  CONST_17  N21  C19  C17  C4    180.00   0.0  0
 0K1  CONST_18  C12  C1   C2   C4    180.00   0.0  0
 0K1  CONST_19  C17  C4   C6   C5    180.00   0.0  0
 0K1  CONST_20  C12  C1   C3   C5    180.00   0.0  0
 0K1  CONST_21  C18  C17  C4   C6      0.00   0.0  0
 0K1  CONST_22  C19  C17  C4   C6    180.00   0.0  0
 0K1  CONST_23  C12  N10  C8   C7      0.00   0.0  0
 0K1  CONST_24  C12  C11  N9   C7      0.00   0.0  0
 0K1  CONST_25  C11  C12  N10  C8      0.00   0.0  0
 0K1  CONST_26  C11  N9   C7   C8      0.00   0.0  0
 0K1  CONST_27  N9   C7   C8   N10     0.00   0.0  0
 0K1  CONST_28  N9   C11  C12  N10     0.00   0.0  0
 0K1  CONST_29  N21  N20  C18  C17     0.00   0.0  0
 0K1  CONST_30  N20  N21  C19  C17     0.00   0.0  0
 0K1  CONST_31  C19  N21  N20  C18     0.00   0.0  0
 0K1  CONST_32  N21  C19  C17  C18     0.00   0.0  0
 0K1  CONST_33  N20  C18  C17  C19     0.00   0.0  0
 0K1  CONST_34  N13  C7   C8   N10   180.00   0.0  0
 0K1  CONST_35  N13  C7   N9   C11   180.00   0.0  0
 0K1  CONST_36  C14  C8   N10  C12   180.00   0.0  0
 0K1  CONST_37  C22  N20  C18  C17   180.00   0.0  0
 0K1  CONST_38  C22  N20  N21  C19   180.00   0.0  0
 0K1  CONST_39  N9   C7   C8   C14   180.00   0.0  0
 0K1  CONST_40  H5   C11  C12  C1      0.00   0.0  0
 0K1  CONST_41  H3   C5   C3   C1    180.00   0.0  0
 0K1  CONST_42  H4   C6   C4   C2    180.00   0.0  0
 0K1  CONST_43  H2   C3   C1   C2    180.00   0.0  0
 0K1  CONST_44  H1   C2   C1   C3    180.00   0.0  0
 0K1  CONST_45  H8   C18  C17  C4      0.00   0.0  0
 0K1  CONST_46  H9   C19  C17  C4      0.00   0.0  0
 0K1  CONST_47  C23  N16  C14  C8    180.00   0.0  0
 0K1  CONST_48  H6   N13  C7   C8    180.00   0.0  0
 0K1  CONST_49  H7   N13  C7   C8      0.00   0.0  0
 0K1  CONST_50  O15  C14  N16  C23     0.00   0.0  0
 0K1  CONST_51  H16  N16  C14  C8      0.00   0.0  0
 0K1  Var_01    N16  C14  C8   C7   -173.81  30.0  2
 0K1  Var_02    H26  C22  N20  C18  -115.81  30.0  2

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
 0K1  chir_01  C23  C27  N16  C24  positiv
 0K1  chir_02  C24  C25  C26  C23  positiv
 0K1  chir_03  C27  C29  C28  C23  positiv
 0K1  chir_04  C30  C25  C32  C28  negativ
 0K1  chir_05  C31  C29  C32  C26  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
 0K1  plan-1  C4   0.020
 0K1  plan-1  C17  0.020
 0K1  plan-1  C18  0.020
 0K1  plan-1  C19  0.020
 0K1  plan-1  N21  0.020
 0K1  plan-1  N20  0.020
 0K1  plan-1  C22  0.020
 0K1  plan-1  H8   0.020
 0K1  plan-1  H9   0.020
 0K1  plan-2  C1   0.020
 0K1  plan-2  C2   0.020
 0K1  plan-2  C3   0.020
 0K1  plan-2  C4   0.020
 0K1  plan-2  C5   0.020
 0K1  plan-2  C6   0.020
 0K1  plan-2  C12  0.020
 0K1  plan-2  C17  0.020
 0K1  plan-2  H1   0.020
 0K1  plan-2  H2   0.020
 0K1  plan-2  H3   0.020
 0K1  plan-2  H4   0.020
 0K1  plan-3  C1   0.020
 0K1  plan-3  C7   0.020
 0K1  plan-3  C8   0.020
 0K1  plan-3  N10  0.020
 0K1  plan-3  C11  0.020
 0K1  plan-3  C12  0.020
 0K1  plan-3  C14  0.020
 0K1  plan-3  N9   0.020
 0K1  plan-3  H5   0.020
 0K1  plan-3  N13  0.020
 0K1  plan-4  C8   0.020
 0K1  plan-4  C23  0.020
 0K1  plan-4  O15  0.020
 0K1  plan-4  C14  0.020
 0K1  plan-4  N16  0.020
 0K1  plan-4  H16  0.020
 0K1  plan-5  C7   0.020
 0K1  plan-5  H6   0.020
 0K1  plan-5  H7   0.020
 0K1  plan-5  N13  0.020

