# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 03:27:47 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)cc(OC)c4
#
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
 6F9  6F9  7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide  ligand  70  35  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6F9
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
 6F9  O3   O  O2    0  -0.474   5.8714   2.5487   1.5598
 6F9  C4   C  CH2   0  -0.185  -1.3966  -3.4345   0.4052
 6F9  C5   C  CR6   0   0.314  -0.2660  -1.5076   1.2240
 6F9  O4   O  O     0  -0.486   2.5531  -3.3795  -1.3448
 6F9  C6   C  CR6   0   0.089   1.0905  -1.8022   1.0775
 6F9  N1   N  NH1   0  -0.623  -2.7478   0.7011   0.3109
 6F9  C7   C  CH2   0  -0.404   1.5619  -3.2298   1.1502
 6F9  C8   C  CR16  0  -0.370   1.9827  -0.7636   0.8571
 6F9  N2   N  NT    0  -0.413  -6.3881   0.3722  -0.3903
 6F9  C9   C  CR6   0   0.105   1.5641   0.5637   0.7826
 6F9  C10  C  CR16  0  -0.340   0.2064   0.8334   0.9296
 6F9  C11  C  CR6   0  -0.149  -0.7064  -0.1891   1.1536
 6F9  C12  C  C     0   0.511  -2.1557   0.1274   1.3693
 6F9  C13  C  CH1   0  -0.082  -4.1392   1.0998   0.2689
 6F9  C14  C  CH2   0  -0.447  -4.3000   2.3735  -0.5502
 6F9  C15  C  CH2   0  -0.445  -5.7763   2.7212  -0.6895
 6F9  C1   C  CH2   0  -0.594   0.8120  -4.7498  -2.2473
 6F9  C    C  CH3   0  -0.650   1.5560  -4.6899  -3.5699
 6F9  N    N  NT    0  -0.452   0.9757  -4.0540   0.1075
 6F9  C19  C  CR6   0   0.124   2.5307   1.6556   0.5458
 6F9  C24  C  CR16  0  -0.446   2.1869   2.7214  -0.2801
 6F9  C23  C  CR6   0   0.442   3.0971   3.7515  -0.5001
 6F9  O2   O  O2    0  -0.474   2.6863   4.7348  -1.3210
 6F9  C25  C  CH3   0  -0.439   3.5699   5.7994  -1.6129
 6F9  C22  C  CR16  0  -0.545   4.3548   3.7290   0.1017
 6F9  C21  C  CR6   0   0.443   4.6890   2.6562   0.9273
 6F9  C26  C  CH3   0  -0.440   6.8277   3.5794   1.4093
 6F9  C20  C  CR16  0  -0.446   3.7837   1.6220   1.1494
 6F9  O    O  O2    0  -0.484  -1.1835  -2.4836   1.4472
 6F9  C3   C  CH2   0  -0.359  -0.3582  -4.5416   0.3922
 6F9  O1   O  O     0  -0.480  -2.7154  -0.1018   2.4298
 6F9  C18  C  CH2   0  -0.256  -4.9975  -0.0227  -0.3131
 6F9  C17  C  CH3   0  -0.517  -7.2252  -0.7268  -0.8139
 6F9  C16  C  CH2   0  -0.277  -6.5619   1.5394  -1.2349
 6F9  H1   H  HCH2  0   0.257  -2.3793  -3.8684   0.5924
 6F9  H2   H  HCH2  0   0.229  -1.4319  -2.9275  -0.5648
 6F9  H3   H  HNH1  0   0.403  -2.2161   0.7821  -0.5421
 6F9  H4   H  HCH2  0   0.279   2.6473  -3.2708   1.0862
 6F9  H5   H  HCH2  0   0.277   1.2834  -3.6669   2.1120
 6F9  H6   H  HCR6  0   0.257   3.0306  -1.0016   0.7201
 6F9  H8   H  HCR6  0   0.267  -0.1462   1.8575   0.8929
 6F9  H9   H  HCH1  0   0.249  -4.4642   1.2906   1.2938
 6F9  H10  H  HCH2  0   0.247  -3.7465   3.1922  -0.0856
 6F9  H11  H  HCH2  0   0.220  -3.8696   2.2183  -1.5469
 6F9  H12  H  HCH2  0   0.223  -6.1845   3.0035   0.2849
 6F9  H13  H  HCH2  0   0.238  -5.9001   3.5803  -1.3515
 6F9  H14  H  HCH2  0   0.270   0.6741  -5.7918  -1.9465
 6F9  H15  H  HCH2  0   0.264  -0.1968  -4.3439  -2.3727
 6F9  H16  H  HCH3  0   0.228   2.5502  -5.1282  -3.4931
 6F9  H17  H  HCH3  0   0.232   1.0054  -5.2477  -4.3266
 6F9  H18  H  HCH3  0   0.228   1.6663  -3.6667  -3.9264
 6F9  H19  H  HCR6  0   0.255   1.2263   2.7499  -0.7791
 6F9  H20  H  HCH3  0   0.230   3.8405   6.3647  -0.7174
 6F9  H21  H  HCH3  0   0.230   4.4839   5.4503  -2.1006
 6F9  H22  H  HCH3  0   0.262   3.0409   6.4602  -2.2950
 6F9  H23  H  HCR6  0   0.303   5.0590   4.5306  -0.0665
 6F9  H24  H  HCH3  0   0.230   6.4467   4.5445   1.7531
 6F9  H25  H  HCH3  0   0.262   7.6798   3.3002   2.0239
 6F9  H26  H  HCH3  0   0.230   7.1624   3.6806   0.3737
 6F9  H27  H  HCR6  0   0.256   4.0587   0.8125   1.8140
 6F9  H28  H  HCH2  0   0.270  -0.3440  -5.0418   1.3635
 6F9  H29  H  HCH2  0   0.282  -0.6600  -5.2951  -0.3325
 6F9  H30  H  HCH2  0   0.239  -4.9163  -0.9058   0.3260
 6F9  H31  H  HCH2  0   0.186  -4.5922  -0.3000  -1.3047
 6F9  H32  H  HCH3  0   0.191  -6.9757  -1.1043  -1.8183
 6F9  H33  H  HCH3  0   0.232  -7.1340  -1.5595  -0.1144
 6F9  H34  H  HCH3  0   0.232  -8.2707  -0.4152  -0.8267
 6F9  H35  H  HCH2  0   0.185  -6.2434   1.3366  -2.2742
 6F9  H36  H  HCH2  0   0.236  -7.6257   1.7856  -1.2735
 6F9  C2   C  C     0   0.574   1.5197  -3.9970  -1.1377

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
 6F9  C26  O3   single    1.414  0.020  1.414
 6F9  O3   C21  single    1.345  0.020  1.345
 6F9  C21  C22  aromatic  1.394  0.020  1.394
 6F9  C21  C20  aromatic  1.392  0.020  1.392
 6F9  C22  C23  aromatic  1.394  0.020  1.394
 6F9  C25  O2   single    1.414  0.020  1.414
 6F9  C    C1   single    1.519  0.020  1.519
 6F9  C20  C19  aromatic  1.391  0.020  1.391
 6F9  C23  O2   single    1.345  0.020  1.345
 6F9  C23  C24  aromatic  1.392  0.020  1.392
 6F9  C1   C2   single    1.516  0.020  1.516
 6F9  C19  C24  aromatic  1.391  0.020  1.391
 6F9  C19  C9   single    1.478  0.020  1.478
 6F9  C8   C9   aromatic  1.394  0.020  1.394
 6F9  C8   C6   aromatic  1.387  0.020  1.387
 6F9  C9   C10  aromatic  1.392  0.020  1.392
 6F9  C2   O4   double    1.221  0.020  1.221
 6F9  C2   N    single    1.360  0.020  1.360
 6F9  C7   C6   single    1.505  0.020  1.505
 6F9  C7   N    single    1.453  0.020  1.453
 6F9  C6   C5   aromatic  1.396  0.020  1.396
 6F9  N    C3   single    1.448  0.020  1.448
 6F9  C10  C11  aromatic  1.389  0.020  1.389
 6F9  C5   C11  aromatic  1.392  0.020  1.392
 6F9  C5   O    single    1.358  0.020  1.358
 6F9  C3   C4   single    1.518  0.020  1.518
 6F9  C11  C12  single    1.499  0.020  1.499
 6F9  O    C4   single    1.427  0.020  1.427
 6F9  C12  N1   single    1.342  0.020  1.342
 6F9  C12  O1   double    1.221  0.020  1.221
 6F9  N1   C13  single    1.448  0.020  1.448
 6F9  C13  C18  single    1.528  0.020  1.528
 6F9  C13  C14  single    1.523  0.020  1.523
 6F9  C18  N2   single    1.448  0.020  1.448
 6F9  C14  C15  single    1.523  0.020  1.523
 6F9  N2   C17  single    1.445  0.020  1.445
 6F9  N2   C16  single    1.451  0.020  1.451
 6F9  C15  C16  single    1.520  0.020  1.520
 6F9  C4   H1   single    0.970  0.020  1.090
 6F9  C4   H2   single    0.970  0.020  1.090
 6F9  N1   H3   single    0.860  0.020  1.020
 6F9  C7   H4   single    0.970  0.020  1.090
 6F9  C7   H5   single    0.970  0.020  1.090
 6F9  C8   H6   single    0.930  0.020  1.080
 6F9  C10  H8   single    0.930  0.020  1.080
 6F9  C13  H9   single    0.970  0.020  1.090
 6F9  C14  H10  single    0.970  0.020  1.090
 6F9  C14  H11  single    0.970  0.020  1.090
 6F9  C15  H12  single    0.970  0.020  1.090
 6F9  C15  H13  single    0.970  0.020  1.090
 6F9  C1   H14  single    0.970  0.020  1.090
 6F9  C1   H15  single    0.970  0.020  1.090
 6F9  C    H16  single    0.970  0.020  1.090
 6F9  C    H17  single    0.970  0.020  1.090
 6F9  C    H18  single    0.970  0.020  1.090
 6F9  C24  H19  single    0.930  0.020  1.080
 6F9  C25  H20  single    0.970  0.020  1.090
 6F9  C25  H21  single    0.970  0.020  1.090
 6F9  C25  H22  single    0.970  0.020  1.090
 6F9  C22  H23  single    0.930  0.020  1.080
 6F9  C26  H24  single    0.970  0.020  1.090
 6F9  C26  H25  single    0.970  0.020  1.090
 6F9  C26  H26  single    0.970  0.020  1.090
 6F9  C20  H27  single    0.930  0.020  1.080
 6F9  C3   H28  single    0.970  0.020  1.090
 6F9  C3   H29  single    0.970  0.020  1.090
 6F9  C18  H30  single    0.970  0.020  1.090
 6F9  C18  H31  single    0.970  0.020  1.090
 6F9  C17  H32  single    0.970  0.020  1.090
 6F9  C17  H33  single    0.970  0.020  1.090
 6F9  C17  H34  single    0.970  0.020  1.090
 6F9  C16  H35  single    0.970  0.020  1.090
 6F9  C16  H36  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
 6F9  C26  O3   C21  119.09  3.000
 6F9  H2   C4   H1   107.90  3.000
 6F9  H2   C4   C3   110.61  3.000
 6F9  H1   C4   C3   109.13  3.000
 6F9  H2   C4   O    110.07  3.000
 6F9  H1   C4   O    105.93  3.000
 6F9  C3   C4   O    112.97  3.000
 6F9  O    C5   C11  118.38  3.000
 6F9  O    C5   C6   121.48  3.000
 6F9  C11  C5   C6   120.14  3.000
 6F9  C8   C6   C7   121.10  3.000
 6F9  C7   C6   C5   119.96  3.000
 6F9  C8   C6   C5   118.93  3.000
 6F9  H3   N1   C13  117.39  3.000
 6F9  H3   N1   C12  117.96  3.000
 6F9  C13  N1   C12  124.38  3.000
 6F9  H5   C7   H4   106.92  3.000
 6F9  H5   C7   N    107.59  3.000
 6F9  H4   C7   N    109.82  3.000
 6F9  H5   C7   C6   110.00  3.000
 6F9  H4   C7   C6   110.19  3.000
 6F9  N    C7   C6   112.15  3.000
 6F9  H6   C8   C9   119.54  3.000
 6F9  H6   C8   C6   118.55  3.000
 6F9  C9   C8   C6   121.90  3.000
 6F9  C16  N2   C17  111.82  3.000
 6F9  C16  N2   C18  111.44  3.000
 6F9  C17  N2   C18  111.38  3.000
 6F9  C19  C9   C10  120.79  3.000
 6F9  C10  C9   C8   118.16  3.000
 6F9  C19  C9   C8   121.06  3.000
 6F9  H8   C10  C11  119.17  3.000
 6F9  H8   C10  C9   119.79  3.000
 6F9  C11  C10  C9   121.02  3.000
 6F9  C12  C11  C10  120.21  3.000
 6F9  C12  C11  C5   119.91  3.000
 6F9  C10  C11  C5   119.84  3.000
 6F9  O1   C12  C11  121.91  3.000
 6F9  O1   C12  N1   124.28  3.000
 6F9  C11  C12  N1   113.80  3.000
 6F9  H9   C13  C18  108.58  3.000
 6F9  H9   C13  C14  109.10  3.000
 6F9  C18  C13  C14  110.50  3.000
 6F9  H9   C13  N1   107.87  3.000
 6F9  C14  C13  N1   110.32  3.000
 6F9  C18  C13  N1   110.39  3.000
 6F9  H11  C14  H10  107.09  3.000
 6F9  H11  C14  C15  109.25  3.000
 6F9  H10  C14  C15  111.04  3.000
 6F9  H11  C14  C13  109.21  3.000
 6F9  H10  C14  C13  110.16  3.000
 6F9  C15  C14  C13  110.03  3.000
 6F9  H13  C15  H12  107.15  3.000
 6F9  H13  C15  C16  109.61  3.000
 6F9  H12  C15  C16  109.11  3.000
 6F9  H13  C15  C14  110.18  3.000
 6F9  H12  C15  C14  109.83  3.000
 6F9  C16  C15  C14  110.87  3.000
 6F9  H15  C1   H14  105.59  3.000
 6F9  H15  C1   C    109.71  3.000
 6F9  H14  C1   C    109.82  3.000
 6F9  H15  C1   C2   109.26  3.000
 6F9  H14  C1   C2   109.31  3.000
 6F9  C    C1   C2   112.90  3.000
 6F9  H18  C    H17  107.75  3.000
 6F9  H18  C    H16  107.99  3.000
 6F9  H17  C    H16  107.71  3.000
 6F9  H18  C    C1   111.82  3.000
 6F9  H17  C    C1   109.70  3.000
 6F9  H16  C    C1   111.71  3.000
 6F9  C3   N    C2   124.22  3.000
 6F9  C3   N    C7   114.93  3.000
 6F9  C2   N    C7   118.16  3.000
 6F9  C20  C19  C24  119.91  3.000
 6F9  C24  C19  C9   119.97  3.000
 6F9  C20  C19  C9   120.12  3.000
 6F9  H19  C24  C23  119.19  3.000
 6F9  H19  C24  C19  120.86  3.000
 6F9  C23  C24  C19  119.93  3.000
 6F9  C22  C23  O2   123.41  3.000
 6F9  O2   C23  C24  115.96  3.000
 6F9  C22  C23  C24  120.63  3.000
 6F9  C25  O2   C23  119.04  3.000
 6F9  H22  C25  H21  108.72  3.000
 6F9  H22  C25  H20  108.67  3.000
 6F9  H21  C25  H20  108.88  3.000
 6F9  H22  C25  O2   106.44  3.000
 6F9  H21  C25  O2   111.97  3.000
 6F9  H20  C25  O2   112.03  3.000
 6F9  H23  C22  C21  120.46  3.000
 6F9  H23  C22  C23  120.59  3.000
 6F9  C21  C22  C23  118.95  3.000
 6F9  C20  C21  C22  120.67  3.000
 6F9  C20  C21  O3   115.92  3.000
 6F9  C22  C21  O3   123.40  3.000
 6F9  H26  C26  H25  108.63  3.000
 6F9  H26  C26  H24  108.84  3.000
 6F9  H25  C26  H24  108.80  3.000
 6F9  H26  C26  O3   112.05  3.000
 6F9  H25  C26  O3   106.42  3.000
 6F9  H24  C26  O3   111.99  3.000
 6F9  H27  C20  C21  119.21  3.000
 6F9  H27  C20  C19  120.87  3.000
 6F9  C21  C20  C19  119.89  3.000
 6F9  C5   O    C4   117.38  3.000
 6F9  H29  C3   H28  106.18  3.000
 6F9  H29  C3   N    110.96  3.000
 6F9  H28  C3   N    108.47  3.000
 6F9  H29  C3   C4   108.73  3.000
 6F9  H28  C3   C4   109.58  3.000
 6F9  N    C3   C4   112.71  3.000
 6F9  H31  C18  H30  107.12  3.000
 6F9  H31  C18  C13  108.64  3.000
 6F9  H30  C18  C13  109.21  3.000
 6F9  H31  C18  N2   111.87  3.000
 6F9  H30  C18  N2   108.84  3.000
 6F9  C13  C18  N2   111.06  3.000
 6F9  H34  C17  H33  107.79  3.000
 6F9  H34  C17  H32  107.70  3.000
 6F9  H33  C17  H32  107.70  3.000
 6F9  H34  C17  N2   109.96  3.000
 6F9  H33  C17  N2   110.13  3.000
 6F9  H32  C17  N2   113.38  3.000
 6F9  H36  C16  H35  106.78  3.000
 6F9  H36  C16  C15  109.91  3.000
 6F9  H35  C16  C15  109.32  3.000
 6F9  H36  C16  N2   108.57  3.000
 6F9  H35  C16  N2   111.41  3.000
 6F9  C15  C16  N2   110.76  3.000
 6F9  N    C2   C1   117.55  3.000
 6F9  N    C2   O4   120.98  3.000
 6F9  C1   C2   O4   121.45  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
 6F9  CONST_01  C9   C10  C11  C5      0.00   0.0  0
 6F9  CONST_02  C19  C9   C8   C6    180.00   0.0  0
 6F9  CONST_03  C10  C9   C8   C6      0.00   0.0  0
 6F9  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 6F9  CONST_07  C21  C20  C19  C9    180.00   0.0  0
 6F9  CONST_08  C23  C24  C19  C9    180.00   0.0  0
 6F9  CONST_11  C19  C9   C10  C11   180.00   0.0  0
 6F9  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 6F9  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 6F9  CONST_14  C21  C22  C23  C24     0.00   0.0  0
 6F9  CONST_15  C21  C20  C19  C24     0.00   0.0  0
 6F9  CONST_16  C20  C21  C22  C23     0.00   0.0  0
 6F9  CONST_17  C20  C19  C24  C23     0.00   0.0  0
 6F9  CONST_18  C23  C22  C21  O3    180.00   0.0  0
 6F9  CONST_19  C19  C20  C21  O3    180.00   0.0  0
 6F9  CONST_20  C12  C11  C10  C9    180.00   0.0  0
 6F9  CONST_21  O2   C23  C24  C19   180.00   0.0  0
 6F9  CONST_22  C21  C22  C23  O2    180.00   0.0  0
 6F9  CONST_23  H8   C10  C11  C5    180.00   0.0  0
 6F9  CONST_24  H27  C20  C19  C9      0.00   0.0  0
 6F9  CONST_25  H19  C24  C19  C9      0.00   0.0  0
 6F9  CONST_26  H6   C8   C9   C10   180.00   0.0  0
 6F9  CONST_27  H23  C22  C23  C24   180.00   0.0  0
 6F9  CONST_28  C13  N1   C12  C11   180.00   0.0  0
 6F9  CONST_29  O1   C12  N1   C13     0.00   0.0  0
 6F9  CONST_30  H3   N1   C12  C11     0.00   0.0  0
 6F9  Var_01    C14  C15  C16  N2     56.74  30.0  1
 6F9  Var_02    C16  N2   C18  C13    60.09  30.0  1
 6F9  Var_03    C16  C15  C14  C13   -53.30  30.0  1
 6F9  Var_04    C18  N2   C16  C15   -60.17  30.0  1
 6F9  Var_05    N1   C12  C11  C5   -118.91  30.0  2
 6F9  Var_06    C22  C23  O2   C25     0.86  30.0  2
 6F9  Var_07    C20  C21  O3   C26  -178.36  30.0  2
 6F9  Var_08    H32  C17  N2   C18   -61.56  30.0  3
 6F9  Var_09    N    C2   C1   C    -176.25  30.0  3
 6F9  Var_10    H20  C25  O2   C23   -62.08  30.0  3
 6F9  Var_11    H24  C26  O3   C21    59.52  30.0  3
 6F9  Var_12    H16  C    C1   C2     60.48  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
 6F9  chir_01  C13  N1  C18  C14  positiv

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
 6F9  plan-1  O3   0.020
 6F9  plan-1  C9   0.020
 6F9  plan-1  C19  0.020
 6F9  plan-1  C24  0.020
 6F9  plan-1  C23  0.020
 6F9  plan-1  O2   0.020
 6F9  plan-1  C22  0.020
 6F9  plan-1  C21  0.020
 6F9  plan-1  C20  0.020
 6F9  plan-1  H19  0.020
 6F9  plan-1  H23  0.020
 6F9  plan-1  H27  0.020
 6F9  plan-2  C5   0.020
 6F9  plan-2  C6   0.020
 6F9  plan-2  C7   0.020
 6F9  plan-2  C8   0.020
 6F9  plan-2  C9   0.020
 6F9  plan-2  C10  0.020
 6F9  plan-2  C11  0.020
 6F9  plan-2  C12  0.020
 6F9  plan-2  C19  0.020
 6F9  plan-2  O    0.020
 6F9  plan-2  H6   0.020
 6F9  plan-2  H8   0.020
 6F9  plan-3  N1   0.020
 6F9  plan-3  C11  0.020
 6F9  plan-3  C12  0.020
 6F9  plan-3  C13  0.020
 6F9  plan-3  O1   0.020
 6F9  plan-3  H3   0.020
 6F9  plan-4  O4   0.020
 6F9  plan-4  C7   0.020
 6F9  plan-4  C1   0.020
 6F9  plan-4  N    0.020
 6F9  plan-4  C3   0.020
 6F9  plan-4  C2   0.020

