# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 21:43:52 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)c4cccc5ccccc45
#
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
 516  516  N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide  ligand  72  36  .  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_516
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
 516  O16   O  O     0  -0.482   0.9833   0.5905   0.5536
 516  C15   C  C     0   0.573   1.6017  -0.0838  -0.2583
 516  C8    C  CH1   0  -0.182   3.0629  -0.4460   0.0204
 516  C9    C  CH1   0  -0.244   3.1659  -1.3673   1.2434
 516  C10   C  CH2   0  -0.412   4.6241  -1.6441   1.6113
 516  C11   C  CH2   0  -0.433   4.7313  -2.6148   2.7843
 516  C12   C  CH2   0  -0.431   3.9952  -3.9201   2.5073
 516  C13   C  CH2   0  -0.427   2.5408  -3.6533   2.1403
 516  C14   C  CH2   0  -0.440   2.4332  -2.6810   0.9709
 516  N7    N  NH1   0  -0.633   3.7925   0.7859   0.2094
 516  C5    C  C     0   0.535   4.5544   1.3560  -0.7417
 516  O6    O  O     0  -0.483   4.7655   0.8465  -1.8316
 516  C3    C  CH1   0  -0.177   5.1075   2.7243  -0.3624
 516  C4    C  CH3   0  -0.668   4.2507   3.7810  -1.0591
 516  N2    N  NH1   0  -0.593   6.4946   2.8099  -0.7750
 516  C1    C  CH3   0  -0.528   7.1687   3.9958  -0.2830
 516  N17   N  NR5   0  -0.500   1.0279  -0.5169  -1.3954
 516  C18   C  CR15  0  -0.120  -0.3360  -0.1020  -1.7142
 516  C19   C  CH2   0  -0.471  -0.5891  -0.7333  -3.0903
 516  C20   C  CH2   0  -0.478   0.7996  -0.7933  -3.7098
 516  C21   C  CH2   0  -0.285   1.6906  -1.1629  -2.5321
 516  C22   C  CR5   0   0.083  -1.3430  -0.5304  -0.6961
 516  S23   S  S2    0   0.230  -1.2768  -2.0912   0.0449
 516  C24   C  CR15  0  -0.546  -2.7440  -1.7427   0.8555
 516  C25   C  CR5   0   0.266  -3.1824  -0.4992   0.5180
 516  N26   N  N     0  -0.394  -2.3749   0.1699  -0.3679
 516  C27   C  CR6   0   0.051  -4.3966   0.1297   1.0648
 516  C28   C  CR16  0  -0.320  -4.5810   0.1402   2.4269
 516  C29   C  CR16  0  -0.246  -5.7248   0.7183   3.0090
 516  C30   C  CR16  0  -0.322  -6.6801   1.2905   2.2181
 516  C31   C  CR66  0   0.111  -6.5389   1.2942   0.8108
 516  C33   C  CR16  0  -0.311  -7.5372   1.8612  -0.0162
 516  C32   C  CR66  0   0.102  -5.3895   0.7057   0.2160
 516  C36   C  CR16  0  -0.333  -5.3025   0.6882  -1.1977
 516  C35   C  CR16  0  -0.250  -6.2888   1.2379  -1.9716
 516  C34   C  CR16  0  -0.259  -7.4173   1.8374  -1.3778
 516  H8    H  HCH1  0   0.273   3.5183  -0.9641  -0.8215
 516  H9    H  HCH1  0   0.228   2.6842  -0.8679   2.0938
 516  H10   H  HCH2  0   0.211   5.1422  -2.0638   0.7404
 516  H10A  H  HCH2  0   0.233   5.1368  -0.7124   1.8588
 516  H11   H  HCH2  0   0.229   5.7833  -2.8092   3.0060
 516  H11A  H  HCH2  0   0.211   4.3086  -2.1450   3.6792
 516  H12   H  HCH2  0   0.209   4.4872  -4.4473   1.6824
 516  H12A  H  HCH2  0   0.228   4.0531  -4.5799   3.3763
 516  H13   H  HCH2  0   0.230   2.0321  -4.5869   1.8889
 516  H13A  H  HCH2  0   0.212   2.0162  -3.2372   3.0075
 516  H14   H  HCH2  0   0.242   1.3795  -2.4982   0.7504
 516  H14A  H  HCH2  0   0.214   2.8598  -3.1463   0.0737
 516  HN7   H  HNH1  0   0.401   3.6414   1.2891   1.0698
 516  H3    H  HCH1  0   0.223   4.9960   2.8636   0.7265
 516  H4    H  HCH3  0   0.233   4.3588   3.7052  -2.1411
 516  H4A   H  HCH3  0   0.238   3.1976   3.6532  -0.8067
 516  H4B   H  HCH3  0   0.246   4.5342   4.7872  -0.7538
 516  HN2   H  HNH1  0   0.351   6.9935   1.9990  -0.4315
 516  H1    H  HCH3  0   0.239   8.2325   3.9196  -0.5049
 516  H1A   H  HCH3  0   0.228   6.7991   4.8904  -0.7847
 516  H1B   H  HCH3  0   0.197   7.0614   4.1549   0.7992
 516  H18   H  HCR5  0   0.287  -0.3949   0.9886  -1.7816
 516  H19   H  HCH2  0   0.246  -0.9950  -1.7410  -2.9751
 516  H19A  H  HCH2  0   0.271  -1.3035  -0.1486  -3.6669
 516  H20   H  HCH2  0   0.263   0.8718  -1.5163  -4.5205
 516  H20A  H  HCH2  0   0.248   1.0851   0.1842  -4.1034
 516  H21   H  HCH2  0   0.265   2.7065  -0.7950  -2.6624
 516  H21A  H  HCH2  0   0.251   1.7323  -2.2455  -2.3887
 516  H24   H  HCR5  0   0.306  -3.2062  -2.4550   1.5204
 516  H28   H  HCR6  0   0.257  -3.8208  -0.2875   3.0687
 516  H29   H  HCR6  0   0.261  -5.8342   0.7144   4.0854
 516  H30   H  HCR6  0   0.259  -7.5592   1.7454   2.6579
 516  H33   H  HCR6  0   0.257  -8.4057   2.3097   0.4505
 516  H36   H  HCR6  0   0.252  -4.4472   0.2348  -1.6773
 516  H35   H  HCR6  0   0.259  -6.2027   1.2093  -3.0501
 516  H34   H  HCR6  0   0.259  -8.1890   2.2698  -2.0010

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
 516  O16  C15   double    1.223  0.020  1.223
 516  C15  C8    single    1.531  0.020  1.531
 516  C15  N17   single    1.345  0.020  1.345
 516  C8   C9    single    1.535  0.020  1.535
 516  C8   N7    single    1.444  0.020  1.444
 516  C9   C10   single    1.529  0.020  1.529
 516  C9   C14   single    1.529  0.020  1.529
 516  C10  C11   single    1.526  0.020  1.526
 516  C11  C12   single    1.524  0.020  1.524
 516  C12  C13   single    1.524  0.020  1.524
 516  C13  C14   single    1.525  0.020  1.525
 516  N7   C5    single    1.345  0.020  1.345
 516  C5   O6    double    1.221  0.020  1.221
 516  C5   C3    single    1.524  0.020  1.524
 516  C3   C4    single    1.528  0.020  1.528
 516  C3   N2    single    1.450  0.020  1.450
 516  N2   C1    single    1.450  0.020  1.450
 516  N17  C18   single    1.461  0.020  1.461
 516  N17  C21   single    1.466  0.020  1.466
 516  C18  C19   single    1.535  0.020  1.535
 516  C18  C22   single    1.495  0.020  1.495
 516  C19  C20   single    1.522  0.020  1.522
 516  C20  C21   single    1.522  0.020  1.522
 516  C22  S23   aromatic  1.729  0.020  1.729
 516  C22  N26   aromatic  1.290  0.020  1.290
 516  S23  C24   aromatic  1.712  0.020  1.712
 516  C24  C25   aromatic  1.361  0.020  1.361
 516  C25  N26   aromatic  1.373  0.020  1.373
 516  C25  C27   single    1.473  0.020  1.473
 516  C27  C28   aromatic  1.375  0.020  1.375
 516  C27  C32   aromatic  1.428  0.020  1.428
 516  C28  C29   aromatic  1.408  0.020  1.408
 516  C29  C30   aromatic  1.366  0.020  1.366
 516  C30  C31   aromatic  1.414  0.020  1.414
 516  C31  C33   aromatic  1.415  0.020  1.415
 516  C31  C32   aromatic  1.422  0.020  1.422
 516  C33  C34   aromatic  1.367  0.020  1.367
 516  C32  C36   aromatic  1.416  0.020  1.416
 516  C36  C35   aromatic  1.369  0.020  1.369
 516  C35  C34   aromatic  1.409  0.020  1.409
 516  C8   H8    single    0.970  0.020  1.090
 516  C9   H9    single    0.970  0.020  1.090
 516  C10  H10   single    0.970  0.020  1.090
 516  C10  H10A  single    0.970  0.020  1.090
 516  C11  H11   single    0.970  0.020  1.090
 516  C11  H11A  single    0.970  0.020  1.090
 516  C12  H12   single    0.970  0.020  1.090
 516  C12  H12A  single    0.970  0.020  1.090
 516  C13  H13   single    0.970  0.020  1.090
 516  C13  H13A  single    0.970  0.020  1.090
 516  C14  H14   single    0.970  0.020  1.090
 516  C14  H14A  single    0.970  0.020  1.090
 516  N7   HN7   single    0.860  0.020  1.020
 516  C3   H3    single    0.970  0.020  1.090
 516  C4   H4    single    0.970  0.020  1.090
 516  C4   H4A   single    0.970  0.020  1.090
 516  C4   H4B   single    0.970  0.020  1.090
 516  N2   HN2   single    0.890  0.020  1.040
 516  C1   H1    single    0.970  0.020  1.090
 516  C1   H1A   single    0.970  0.020  1.090
 516  C1   H1B   single    0.970  0.020  1.090
 516  C18  H18   single    0.970  0.020  1.090
 516  C19  H19   single    0.970  0.020  1.090
 516  C19  H19A  single    0.970  0.020  1.090
 516  C20  H20   single    0.970  0.020  1.090
 516  C20  H20A  single    0.970  0.020  1.090
 516  C21  H21   single    0.970  0.020  1.090
 516  C21  H21A  single    0.970  0.020  1.090
 516  C24  H24   single    0.930  0.020  1.080
 516  C28  H28   single    0.930  0.020  1.080
 516  C29  H29   single    0.930  0.020  1.080
 516  C30  H30   single    0.930  0.020  1.080
 516  C33  H33   single    0.930  0.020  1.080
 516  C36  H36   single    0.930  0.020  1.080
 516  C35  H35   single    0.930  0.020  1.080
 516  C34  H34   single    0.930  0.020  1.080

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
 516  N17   C15  C8   119.00  3.000
 516  N17   C15  O16  121.52  3.000
 516  C8    C15  O16  119.48  3.000
 516  H8    C8   N7   107.21  3.000
 516  H8    C8   C9   107.61  3.000
 516  N7    C8   C9   111.96  3.000
 516  H8    C8   C15  111.79  3.000
 516  N7    C8   C15  107.71  3.000
 516  C9    C8   C15  110.56  3.000
 516  H9    C9   C14  108.59  3.000
 516  H9    C9   C10  108.33  3.000
 516  C14   C9   C10  110.14  3.000
 516  H9    C9   C8   108.35  3.000
 516  C14   C9   C8   109.98  3.000
 516  C10   C9   C8   111.37  3.000
 516  H10A  C10  H10  106.53  3.000
 516  H10A  C10  C11  109.60  3.000
 516  H10   C10  C11  109.49  3.000
 516  H10A  C10  C9   110.36  3.000
 516  H10   C10  C9   109.19  3.000
 516  C11   C10  C9   111.54  3.000
 516  H11A  C11  H11  106.39  3.000
 516  H11A  C11  C12  109.23  3.000
 516  H11   C11  C12  110.46  3.000
 516  H11A  C11  C10  109.15  3.000
 516  H11   C11  C10  109.68  3.000
 516  C12   C11  C10  111.78  3.000
 516  H12A  C12  H12  106.53  3.000
 516  H12A  C12  C13  110.36  3.000
 516  H12   C12  C13  109.36  3.000
 516  H12A  C12  C11  110.30  3.000
 516  H12   C12  C11  109.40  3.000
 516  C13   C12  C11  110.79  3.000
 516  H13A  C13  H13  106.48  3.000
 516  H13A  C13  C14  109.33  3.000
 516  H13   C13  C14  109.61  3.000
 516  H13A  C13  C12  109.45  3.000
 516  H13   C13  C12  110.51  3.000
 516  C14   C13  C12  111.33  3.000
 516  H14A  C14  H14  106.33  3.000
 516  H14A  C14  C13  109.22  3.000
 516  H14   C14  C13  109.25  3.000
 516  H14A  C14  C9   108.90  3.000
 516  H14   C14  C9   110.78  3.000
 516  C13   C14  C9   112.18  3.000
 516  HN7   N7   C5   118.47  3.000
 516  HN7   N7   C8   117.50  3.000
 516  C5    N7   C8   123.71  3.000
 516  C3    C5   O6   122.27  3.000
 516  C3    C5   N7   114.21  3.000
 516  O6    C5   N7   123.50  3.000
 516  H3    C3   N2   111.72  3.000
 516  H3    C3   C4   107.81  3.000
 516  N2    C3   C4   111.46  3.000
 516  H3    C3   C5   108.80  3.000
 516  N2    C3   C5   109.24  3.000
 516  C4    C3   C5   107.69  3.000
 516  H4B   C4   H4A  107.15  3.000
 516  H4B   C4   H4   108.47  3.000
 516  H4A   C4   H4   108.50  3.000
 516  H4B   C4   C3   111.41  3.000
 516  H4A   C4   C3   110.79  3.000
 516  H4    C4   C3   110.41  3.000
 516  HN2   N2   C1   108.12  3.000
 516  HN2   N2   C3   109.13  3.000
 516  C1    N2   C3   113.36  3.000
 516  H1B   C1   H1A  107.53  3.000
 516  H1B   C1   H1   107.82  3.000
 516  H1A   C1   H1   107.14  3.000
 516  H1B   C1   N2   114.02  3.000
 516  H1A   C1   N2   110.94  3.000
 516  H1    C1   N2   109.12  3.000
 516  C21   N17  C18  112.21  3.000
 516  C21   N17  C15  127.19  3.000
 516  C18   N17  C15  119.42  3.000
 516  H18   C18  C22  106.94  3.000
 516  H18   C18  C19  110.24  3.000
 516  C22   C18  C19  112.44  3.000
 516  H18   C18  N17  110.29  3.000
 516  C22   C18  N17  113.51  3.000
 516  C19   C18  N17  103.46  3.000
 516  H19A  C19  H19  107.91  3.000
 516  H19A  C19  C20  113.86  3.000
 516  H19   C19  C20  110.22  3.000
 516  H19A  C19  C18  111.23  3.000
 516  H19   C19  C18  110.25  3.000
 516  C20   C19  C18  103.34  3.000
 516  H20A  C20  H20  107.99  3.000
 516  H20A  C20  C21  110.07  3.000
 516  H20   C20  C21  112.08  3.000
 516  H20A  C20  C19  110.50  3.000
 516  H20   C20  C19  112.94  3.000
 516  C21   C20  C19  103.23  3.000
 516  H21A  C21  H21  108.36  3.000
 516  H21A  C21  C20  111.37  3.000
 516  H21   C21  C20  111.82  3.000
 516  H21A  C21  N17  110.61  3.000
 516  H21   C21  N17  111.46  3.000
 516  C20   C21  N17  103.19  3.000
 516  N26   C22  S23  114.32  3.000
 516  N26   C22  C18  123.83  3.000
 516  S23   C22  C18  121.66  3.000
 516  C24   S23  C22   89.22  3.000
 516  H24   C24  C25  128.19  3.000
 516  H24   C24  S23  121.65  3.000
 516  C25   C24  S23  110.16  3.000
 516  C27   C25  N26  121.09  3.000
 516  C27   C25  C24  124.31  3.000
 516  N26   C25  C24  114.57  3.000
 516  C25   N26  C22  111.73  3.000
 516  C32   C27  C28  119.53  3.000
 516  C32   C27  C25  121.67  3.000
 516  C28   C27  C25  118.80  3.000
 516  H28   C28  C29  119.18  3.000
 516  H28   C28  C27  119.35  3.000
 516  C29   C28  C27  121.46  3.000
 516  H29   C29  C30  120.46  3.000
 516  H29   C29  C28  119.48  3.000
 516  C30   C29  C28  120.06  3.000
 516  H30   C30  C31  118.94  3.000
 516  H30   C30  C29  120.56  3.000
 516  C31   C30  C29  120.49  3.000
 516  C32   C31  C33  119.45  3.000
 516  C32   C31  C30  119.73  3.000
 516  C33   C31  C30  120.81  3.000
 516  H33   C33  C34  120.45  3.000
 516  H33   C33  C31  118.67  3.000
 516  C34   C33  C31  120.88  3.000
 516  C36   C32  C31  118.18  3.000
 516  C36   C32  C27  123.07  3.000
 516  C31   C32  C27  118.72  3.000
 516  H36   C36  C35  119.21  3.000
 516  H36   C36  C32  119.79  3.000
 516  C35   C36  C32  121.00  3.000
 516  H35   C35  C34  119.66  3.000
 516  H35   C35  C36  119.70  3.000
 516  C34   C35  C36  120.64  3.000
 516  H34   C34  C35  119.90  3.000
 516  H34   C34  C33  120.27  3.000
 516  C35   C34  C33  119.83  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
 516  CONST_01  C25  C24  S23  C22    0.00   0.0  0
 516  CONST_02  C24  C25  N26  C22    0.00   0.0  0
 516  CONST_03  C27  C25  N26  C22  180.00   0.0  0
 516  CONST_04  C25  N26  C22  S23    0.00   0.0  0
 516  CONST_05  N26  C25  C24  S23    0.00   0.0  0
 516  CONST_06  C27  C25  C24  S23  180.00   0.0  0
 516  CONST_07  N26  C22  S23  C24    0.00   0.0  0
 516  CONST_10  C29  C28  C27  C25  180.00   0.0  0
 516  CONST_11  C31  C32  C27  C25  180.00   0.0  0
 516  CONST_12  C36  C32  C27  C25    0.00   0.0  0
 516  CONST_15  C30  C29  C28  C27    0.00   0.0  0
 516  CONST_16  C30  C31  C32  C27    0.00   0.0  0
 516  CONST_17  C33  C31  C32  C27  180.00   0.0  0
 516  CONST_18  C35  C36  C32  C27  180.00   0.0  0
 516  CONST_19  C31  C32  C27  C28    0.00   0.0  0
 516  CONST_20  C36  C32  C27  C28  180.00   0.0  0
 516  CONST_21  C31  C30  C29  C28    0.00   0.0  0
 516  CONST_22  C32  C27  C28  C29    0.00   0.0  0
 516  CONST_23  C33  C31  C30  C29  180.00   0.0  0
 516  CONST_24  C32  C31  C30  C29    0.00   0.0  0
 516  CONST_25  C34  C33  C31  C30  180.00   0.0  0
 516  CONST_26  C36  C32  C31  C30  180.00   0.0  0
 516  CONST_27  C35  C34  C33  C31    0.00   0.0  0
 516  CONST_28  C35  C36  C32  C31    0.00   0.0  0
 516  CONST_29  C36  C32  C31  C33    0.00   0.0  0
 516  CONST_30  C36  C35  C34  C33    0.00   0.0  0
 516  CONST_31  C34  C33  C31  C32    0.00   0.0  0
 516  CONST_32  C34  C35  C36  C32    0.00   0.0  0
 516  CONST_33  C24  S23  C22  C18  180.00   0.0  0
 516  CONST_34  C25  N26  C22  C18  180.00   0.0  0
 516  CONST_35  H24  C24  S23  C22  180.00   0.0  0
 516  CONST_36  H28  C28  C27  C25    0.00   0.0  0
 516  CONST_37  H29  C29  C28  C27  180.00   0.0  0
 516  CONST_38  H36  C36  C32  C27    0.00   0.0  0
 516  CONST_39  H30  C30  C29  C28  180.00   0.0  0
 516  CONST_40  H33  C33  C31  C30    0.00   0.0  0
 516  CONST_41  H34  C34  C33  C31  180.00   0.0  0
 516  CONST_42  H35  C35  C34  C33  180.00   0.0  0
 516  CONST_43  C18  N17  C15  O16    0.00   0.0  0
 516  CONST_44  C21  N17  C15  O16  180.00   0.0  0
 516  CONST_45  C18  N17  C15  C8   180.00   0.0  0
 516  CONST_46  C21  N17  C15  C8     0.00   0.0  0
 516  CONST_47  O6   C5   N7   C8     0.00   0.0  0
 516  CONST_48  C3   C5   N7   C8   180.00   0.0  0
 516  CONST_49  HN7  N7   C5   O6   180.00   0.0  0
 516  Var_01    C12  C11  C10  C9    55.80  30.0  1
 516  Var_02    C12  C13  C14  C9   -55.59  30.0  1
 516  Var_03    C13  C12  C11  C10  -55.22  30.0  1
 516  Var_04    C14  C13  C12  C11   54.81  30.0  1
 516  Var_05    C19  C20  C21  N17  -32.67  30.0  1
 516  Var_06    C20  C21  N17  C18   15.01  30.0  1
 516  Var_07    C21  C20  C19  C18   38.34  30.0  1
 516  Var_08    H1   C1   N2   C3   171.72  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
 516  chir_01  C8   C15  C9   N7   positiv
 516  chir_02  C9   C14  C10  C8   negativ
 516  chir_03  C3   N2   C5   C4   positiv
 516  chir_04  C18  N17  C19  C22  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
 516  plan-1  C18  0.020
 516  plan-1  C22  0.020
 516  plan-1  S23  0.020
 516  plan-1  C24  0.020
 516  plan-1  C25  0.020
 516  plan-1  N26  0.020
 516  plan-1  C27  0.020
 516  plan-1  H24  0.020
 516  plan-2  O16  0.020
 516  plan-2  C15  0.020
 516  plan-2  C8   0.020
 516  plan-2  N17  0.020
 516  plan-2  C18  0.020
 516  plan-2  C21  0.020
 516  plan-3  C25  0.020
 516  plan-3  C27  0.020
 516  plan-3  C28  0.020
 516  plan-3  C29  0.020
 516  plan-3  C30  0.020
 516  plan-3  C31  0.020
 516  plan-3  C33  0.020
 516  plan-3  C32  0.020
 516  plan-3  C36  0.020
 516  plan-3  C35  0.020
 516  plan-3  C34  0.020
 516  plan-3  H28  0.020
 516  plan-3  H29  0.020
 516  plan-3  H30  0.020
 516  plan-3  H33  0.020
 516  plan-3  H36  0.020
 516  plan-3  H35  0.020
 516  plan-3  H34  0.020
 516  plan-4  C8   0.020
 516  plan-4  N7   0.020
 516  plan-4  C5   0.020
 516  plan-4  O6   0.020
 516  plan-4  C3   0.020
 516  plan-4  HN7  0.020

