# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 09:31:48 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCC3CCC3
#
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
 5EX  5EX  'ethyl (2Z,4S)-4-[(N-{[(cyclobutylmethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate'  ligand  73  37  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5EX
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
 5EX  C23  C  C     0  -0.289  -7.4704  -1.8235   0.2138
 5EX  C22  C  C     0   0.451  -4.0304  -0.7188   0.9906
 5EX  C21  C  CH2   0  -0.248  -6.2855  -1.6479   1.1341
 5EX  C20  C  C     0   0.462  -3.0513  -0.0241   0.0306
 5EX  C24  C  C     0  -0.433  -8.6246  -2.7213   0.6960
 5EX  C26  C  CH2   0  -0.460   4.8483  -2.6623  -2.8700
 5EX  C27  C  C     0  -0.452  -8.7479  -3.2617  -0.7415
 5EX  C10  C  CH1   0  -0.180   2.7951  -0.1662  -0.6489
 5EX  C7   C  CR16  0  -0.270  -4.4740   4.3699  -0.2599
 5EX  C5   C  CR16  0  -0.307  -2.9521   3.2050   1.1948
 5EX  C6   C  CR16  0  -0.240  -4.1765   3.8251   0.9817
 5EX  C2   C  CH1   0  -0.212  -0.8040   0.9231  -0.0732
 5EX  C3   C  CH2   0  -0.516  -0.7143   2.3945   0.3840
 5EX  C4   C  CR6   0   0.138  -2.0120   3.1172   0.1721
 5EX  C11  C  CH2   0  -0.434   3.0433  -1.2654  -1.6908
 5EX  C12  C  CH1   0  -0.409   4.4219  -1.9052  -1.6118
 5EX  C13  C  C     0   0.569   4.5616  -2.9592  -0.5219
 5EX  C14  C  C1    0  -0.127   3.6925   1.0105  -0.9141
 5EX  C15  C  C1    0  -0.377   4.6852   1.5149  -0.1812
 5EX  C16  C  C     0   0.576   5.1338   1.0199   1.1375
 5EX  C17  C  C     0   0.564   0.5200   0.2316   0.2402
 5EX  O1   O  O     0  -0.483   4.0436  -2.9407   0.5819
 5EX  C8   C  CR16  0  -0.241  -3.5402   4.2913  -1.2860
 5EX  O2   O  O2    0  -0.465   6.2223   1.6762   1.5243
 5EX  C9   C  CR16  0  -0.292  -2.3207   3.6669  -1.0695
 5EX  N1   N  NH1   0  -0.631   5.3671  -3.9225  -1.0019
 5EX  C19  C  CH3   0  -0.689   7.9770   2.2527   3.0230
 5EX  O3   O  O     0  -0.438   4.6098   0.1547   1.7963
 5EX  N2   N  NH1   0  -0.621  -1.8693   0.2256   0.5927
 5EX  C25  C  CH2   0  -0.259   5.8508  -3.6900  -2.3462
 5EX  O4   O  O     0  -0.478   0.7178  -0.2811   1.3293
 5EX  O21  O  O     0  -0.464  -3.3683   0.2354  -1.1180
 5EX  O5   O  O     0  -0.481  -3.7106  -0.9998   2.1364
 5EX  N6   N  NH1   0  -0.628  -5.2114  -0.9666   0.4399
 5EX  C28  C  C     0  -0.442  -7.3212  -2.7484  -1.0139
 5EX  H1   H  H     0   0.249  -7.8542  -0.8458  -0.0942
 5EX  H2   H  HCH2  0   0.250  -6.5751  -1.0800   2.0230
 5EX  H3   H  HCH2  0   0.236  -5.9360  -2.6266   1.4774
 5EX  H4   H  H     0   0.225  -8.2663  -3.4911   1.3831
 5EX  H5   H  H     0   0.234  -9.4932  -2.2360   1.1407
 5EX  H7   H  HCH2  0   0.256   5.2764  -2.0137  -3.6325
 5EX  H8   H  H     0   0.231  -8.9343  -4.3278  -0.8678
 5EX  H9   H  H     0   0.228  -9.4916  -2.7090  -1.3170
 5EX  H10  H  HCH2  0   0.235   6.0520   1.4580   3.5823
 5EX  H11  H  HCH2  0   0.235   7.1115   0.2917   2.7880
 5EX  H12  H  HCH1  0   0.312   2.9415  -0.5596   0.3515
 5EX  H13  H  HCR6  0   0.252  -5.4257   4.8581  -0.4273
 5EX  H14  H  HCR6  0   0.248  -2.7234   2.7910   2.1699
 5EX  H15  H  HCR6  0   0.252  -4.8962   3.8849   1.7880
 5EX  H16  H  HCH1  0   0.291  -1.0047   0.8967  -1.1458
 5EX  H17  H  HCH2  0   0.266  -0.4328   2.4210   1.4393
 5EX  H18  H  HCH2  0   0.268   0.0906   2.8786  -0.1737
 5EX  H19  H  HCH2  0   0.257   2.2690  -2.0289  -1.5797
 5EX  H20  H  HCH2  0   0.245   2.9128  -0.8367  -2.6902
 5EX  H21  H  HCH1  0   0.283   5.1765  -1.1358  -1.4008
 5EX  H22  H  H     0   0.276   3.5010   1.5049  -1.8638
 5EX  H24  H  H     0   0.275   5.2281   2.3664  -0.5732
 5EX  H26  H  HCR6  0   0.252  -3.7628   4.7187  -2.2555
 5EX  H27  H  HCR6  0   0.245  -1.5978   3.6068  -1.8751
 5EX  H28  H  HNH1  0   0.395   5.7010  -4.6791  -0.4255
 5EX  H29  H  HCH3  0   0.239   8.4380   2.0088   3.9797
 5EX  H30  H  HCH3  0   0.236   8.7336   2.1341   2.2477
 5EX  H31  H  HCH3  0   0.236   7.6717   3.2985   3.0565
 5EX  H32  H  HNH1  0   0.405  -1.7374  -0.0417   1.5583
 5EX  H33  H  HCH2  0   0.252   5.8559  -4.6115  -2.9276
 5EX  H34  H  HCH2  0   0.235   6.8698  -3.2915  -2.3394
 5EX  H36  H  HNH1  0   0.409  -5.3473  -0.6860  -0.5201
 5EX  H37  H  H     0   0.235  -7.1205  -2.2862  -1.9808
 5EX  H38  H  H     0   0.226  -6.5715  -3.5227  -0.8363
 5EX  N    N  NH1   0  -0.633   1.4227   0.3010  -0.7478
 5EX  H6   H  HCH2  0   0.245   3.9867  -3.1733  -3.3064
 5EX  C18  C  CH2   0  -0.179   6.7983   1.3379   2.7944
 5EX  H35  H  HNH1  0   0.405   1.1327   0.6984  -1.6290

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
 5EX  O3   C16  double    1.207  0.020  1.207
 5EX  C16  C15  single    1.478  0.020  1.478
 5EX  C16  O2   single    1.329  0.020  1.329
 5EX  C19  C18  single    1.509  0.020  1.509
 5EX  C18  O2   single    1.435  0.020  1.435
 5EX  C15  C14  double    1.333  0.020  1.333
 5EX  C14  C10  single    1.503  0.020  1.503
 5EX  C11  C10  single    1.535  0.020  1.535
 5EX  C11  C12  single    1.522  0.020  1.522
 5EX  C10  N    single    1.453  0.020  1.453
 5EX  O1   C13  double    1.219  0.020  1.219
 5EX  C13  C12  single    1.523  0.020  1.523
 5EX  C13  N1   single    1.344  0.020  1.344
 5EX  N    C17  single    1.340  0.020  1.340
 5EX  C12  C26  single    1.529  0.020  1.529
 5EX  C26  C25  single    1.528  0.020  1.528
 5EX  N1   C25  single    1.447  0.020  1.447
 5EX  O4   C17  double    1.220  0.020  1.220
 5EX  C17  C2   single    1.526  0.020  1.526
 5EX  C3   C2   single    1.543  0.020  1.543
 5EX  C3   C4   single    1.500  0.020  1.500
 5EX  C2   N2   single    1.437  0.020  1.437
 5EX  C4   C5   aromatic  1.392  0.020  1.392
 5EX  C4   C9   aromatic  1.392  0.020  1.392
 5EX  C5   C6   aromatic  1.389  0.020  1.389
 5EX  O21  C20  double    1.219  0.020  1.219
 5EX  C9   C8   aromatic  1.387  0.020  1.387
 5EX  N2   C20  single    1.332  0.020  1.332
 5EX  C20  C22  single    1.537  0.020  1.537
 5EX  C6   C7   aromatic  1.388  0.020  1.388
 5EX  C8   C7   aromatic  1.390  0.020  1.390
 5EX  C22  O5   double    1.222  0.020  1.222
 5EX  C22  N6   single    1.326  0.020  1.326
 5EX  C21  N6   single    1.449  0.020  1.449
 5EX  C21  C23  single    1.511  0.020  1.511
 5EX  C23  C24  single    1.540  0.020  1.540
 5EX  C23  C28  single    1.544  0.020  1.544
 5EX  C24  C27  single    1.541  0.020  1.541
 5EX  C27  C28  single    1.541  0.020  1.541
 5EX  C23  H1   single    0.970  0.020  1.090
 5EX  C21  H2   single    0.970  0.020  1.090
 5EX  C21  H3   single    0.970  0.020  1.090
 5EX  C24  H4   single    0.970  0.020  1.090
 5EX  C24  H5   single    0.970  0.020  1.090
 5EX  C26  H6   single    0.970  0.020  1.090
 5EX  C26  H7   single    0.970  0.020  1.090
 5EX  C27  H8   single    0.970  0.020  1.090
 5EX  C27  H9   single    0.970  0.020  1.090
 5EX  C18  H10  single    0.970  0.020  1.090
 5EX  C18  H11  single    0.970  0.020  1.090
 5EX  C10  H12  single    0.970  0.020  1.090
 5EX  C7   H13  single    0.930  0.020  1.080
 5EX  C5   H14  single    0.930  0.020  1.080
 5EX  C6   H15  single    0.930  0.020  1.080
 5EX  C2   H16  single    0.970  0.020  1.090
 5EX  C3   H17  single    0.970  0.020  1.090
 5EX  C3   H18  single    0.970  0.020  1.090
 5EX  C11  H19  single    0.970  0.020  1.090
 5EX  C11  H20  single    0.970  0.020  1.090
 5EX  C12  H21  single    0.970  0.020  1.090
 5EX  C14  H22  single    0.930  0.020  1.080
 5EX  C15  H24  single    0.930  0.020  1.080
 5EX  C8   H26  single    0.930  0.020  1.080
 5EX  C9   H27  single    0.930  0.020  1.080
 5EX  N1   H28  single    0.860  0.020  1.020
 5EX  C19  H29  single    0.970  0.020  1.090
 5EX  C19  H30  single    0.970  0.020  1.090
 5EX  C19  H31  single    0.970  0.020  1.090
 5EX  N2   H32  single    0.860  0.020  1.020
 5EX  C25  H33  single    0.970  0.020  1.090
 5EX  C25  H34  single    0.970  0.020  1.090
 5EX  N    H35  single    0.860  0.020  1.020
 5EX  N6   H36  single    0.860  0.020  1.020
 5EX  C28  H37  single    0.970  0.020  1.090
 5EX  C28  H38  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
 5EX  H1   C23  C28  110.20  3.000
 5EX  H1   C23  C24  110.26  3.000
 5EX  C28  C23  C24   88.41  3.000
 5EX  H1   C23  C21  110.04  3.000
 5EX  C28  C23  C21  118.56  3.000
 5EX  C24  C23  C21  117.71  3.000
 5EX  N6   C22  O5   125.39  3.000
 5EX  N6   C22  C20  113.10  3.000
 5EX  O5   C22  C20  121.51  3.000
 5EX  H3   C21  H2   107.09  3.000
 5EX  H3   C21  N6   109.51  3.000
 5EX  H2   C21  N6   109.96  3.000
 5EX  H3   C21  C23  109.74  3.000
 5EX  H2   C21  C23  110.35  3.000
 5EX  N6   C21  C23  110.14  3.000
 5EX  O21  C20  N2   126.02  3.000
 5EX  N2   C20  C22  112.72  3.000
 5EX  O21  C20  C22  121.26  3.000
 5EX  H5   C24  H4   108.58  3.000
 5EX  H5   C24  C27  118.23  3.000
 5EX  H4   C24  C27  111.47  3.000
 5EX  H5   C24  C23  117.75  3.000
 5EX  H4   C24  C23  111.23  3.000
 5EX  C27  C24  C23   88.41  3.000
 5EX  H7   C26  H6   108.00  3.000
 5EX  H7   C26  C25  112.51  3.000
 5EX  H6   C26  C25  109.85  3.000
 5EX  H7   C26  C12  113.02  3.000
 5EX  H6   C26  C12  109.89  3.000
 5EX  C25  C26  C12  103.52  3.000
 5EX  H9   C27  H8   108.54  3.000
 5EX  H9   C27  C28  111.68  3.000
 5EX  H8   C27  C28  117.64  3.000
 5EX  H9   C27  C24  111.67  3.000
 5EX  H8   C27  C24  117.71  3.000
 5EX  C28  C27  C24   88.51  3.000
 5EX  H12  C10  N    107.87  3.000
 5EX  H12  C10  C14  111.46  3.000
 5EX  N    C10  C14  107.46  3.000
 5EX  H12  C10  C11  110.15  3.000
 5EX  N    C10  C11  109.69  3.000
 5EX  C14  C10  C11  110.14  3.000
 5EX  H13  C7   C8   120.14  3.000
 5EX  H13  C7   C6   120.24  3.000
 5EX  C8   C7   C6   119.62  3.000
 5EX  H14  C5   C4   119.63  3.000
 5EX  H14  C5   C6   119.65  3.000
 5EX  C4   C5   C6   120.72  3.000
 5EX  H15  C6   C5   119.77  3.000
 5EX  H15  C6   C7   120.14  3.000
 5EX  C5   C6   C7   120.10  3.000
 5EX  H16  C2   N2   107.90  3.000
 5EX  H16  C2   C17  110.51  3.000
 5EX  N2   C2   C17  109.15  3.000
 5EX  H16  C2   C3   108.96  3.000
 5EX  N2   C2   C3   111.63  3.000
 5EX  C17  C2   C3   108.70  3.000
 5EX  H18  C3   H17  107.01  3.000
 5EX  H18  C3   C4   110.60  3.000
 5EX  H17  C3   C4   110.34  3.000
 5EX  H18  C3   C2   108.30  3.000
 5EX  H17  C3   C2   108.92  3.000
 5EX  C4   C3   C2   111.54  3.000
 5EX  C9   C4   C3   120.52  3.000
 5EX  C9   C4   C5   118.71  3.000
 5EX  C3   C4   C5   120.72  3.000
 5EX  H20  C11  H19  106.36  3.000
 5EX  H20  C11  C12  108.65  3.000
 5EX  H19  C11  C12  110.04  3.000
 5EX  H20  C11  C10  108.65  3.000
 5EX  H19  C11  C10  108.47  3.000
 5EX  C12  C11  C10  114.35  3.000
 5EX  H21  C12  C13  106.52  3.000
 5EX  H21  C12  C11  109.75  3.000
 5EX  C13  C12  C11  114.29  3.000
 5EX  H21  C12  C26  108.26  3.000
 5EX  C13  C12  C26  102.75  3.000
 5EX  C11  C12  C26  114.71  3.000
 5EX  N1   C13  O1   126.05  3.000
 5EX  N1   C13  C12  107.18  3.000
 5EX  O1   C13  C12  126.76  3.000
 5EX  H22  C14  C15  116.05  3.000
 5EX  H22  C14  C10  113.87  3.000
 5EX  C15  C14  C10  130.07  3.000
 5EX  H24  C15  C16  115.72  3.000
 5EX  H24  C15  C14  118.14  3.000
 5EX  C16  C15  C14  126.13  3.000
 5EX  O3   C16  O2   123.42  3.000
 5EX  O2   C16  C15  110.05  3.000
 5EX  O3   C16  C15  126.52  3.000
 5EX  O4   C17  N    124.80  3.000
 5EX  O4   C17  C2   120.96  3.000
 5EX  N    C17  C2   114.17  3.000
 5EX  H26  C8   C9   119.89  3.000
 5EX  H26  C8   C7   120.04  3.000
 5EX  C9   C8   C7   120.07  3.000
 5EX  C16  O2   C18  118.04  3.000
 5EX  H27  C9   C8   119.69  3.000
 5EX  H27  C9   C4   119.53  3.000
 5EX  C8   C9   C4   120.79  3.000
 5EX  H28  N1   C25  122.74  3.000
 5EX  H28  N1   C13  122.15  3.000
 5EX  C25  N1   C13  114.63  3.000
 5EX  H31  C19  H30  108.71  3.000
 5EX  H31  C19  H29  107.84  3.000
 5EX  H30  C19  H29  107.85  3.000
 5EX  H31  C19  C18  111.55  3.000
 5EX  H30  C19  C18  111.62  3.000
 5EX  H29  C19  C18  109.13  3.000
 5EX  H32  N2   C2   118.32  3.000
 5EX  H32  N2   C20  117.99  3.000
 5EX  C2   N2   C20  123.58  3.000
 5EX  H34  C25  H33  107.88  3.000
 5EX  H34  C25  N1   111.34  3.000
 5EX  H33  C25  N1   111.18  3.000
 5EX  H34  C25  C26  111.60  3.000
 5EX  H33  C25  C26  112.88  3.000
 5EX  N1   C25  C26  101.95  3.000
 5EX  H36  N6   C21  119.11  3.000
 5EX  H36  N6   C22  117.57  3.000
 5EX  C21  N6   C22  123.30  3.000
 5EX  H38  C28  H37  108.56  3.000
 5EX  H38  C28  C27  111.76  3.000
 5EX  H37  C28  C27  117.93  3.000
 5EX  H38  C28  C23  111.20  3.000
 5EX  H37  C28  C23  117.96  3.000
 5EX  C27  C28  C23   88.25  3.000
 5EX  H35  N    C17  118.07  3.000
 5EX  H35  N    C10  117.22  3.000
 5EX  C17  N    C10  124.71  3.000
 5EX  H11  C18  H10  107.80  3.000
 5EX  H11  C18  C19  110.95  3.000
 5EX  H10  C18  C19  110.96  3.000
 5EX  H11  C18  O2   109.62  3.000
 5EX  H10  C18  O2   109.78  3.000
 5EX  C19  C18  O2   107.74  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
 5EX  CONST_01  C4   C5   C6   C7      0.00   0.0  0
 5EX  CONST_02  C4   C9   C8   C7      0.00   0.0  0
 5EX  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 5EX  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 5EX  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 5EX  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 5EX  CONST_07  C25  N1   C13  C12     0.00   0.0  0
 5EX  CONST_08  C3   C4   C5   C6    180.00   0.0  0
 5EX  CONST_09  C8   C9   C4   C3    180.00   0.0  0
 5EX  CONST_10  C25  N1   C13  O1    180.00   0.0  0
 5EX  CONST_11  H14  C5   C6   C7    180.00   0.0  0
 5EX  CONST_12  H27  C9   C8   C7    180.00   0.0  0
 5EX  CONST_13  H13  C7   C6   C5    180.00   0.0  0
 5EX  CONST_14  H26  C8   C7   C6    180.00   0.0  0
 5EX  CONST_15  H15  C6   C5   C4    180.00   0.0  0
 5EX  CONST_16  H28  N1   C13  C12   180.00   0.0  0
 5EX  CONST_17  C2   N2   C20  C22   180.00   0.0  0
 5EX  CONST_18  C20  C22  N6   C21   180.00   0.0  0
 5EX  CONST_19  O5   C22  N6   C21     0.00   0.0  0
 5EX  CONST_20  O4   C17  N    C10     0.00   0.0  0
 5EX  CONST_21  C2   C17  N    C10   180.00   0.0  0
 5EX  CONST_22  O21  C20  N2   C2      0.00   0.0  0
 5EX  CONST_23  O5   C22  C20  N2      0.00   0.0  0
 5EX  CONST_24  N6   C22  C20  N2    180.00   0.0  0
 5EX  CONST_25  H32  N2   C20  C22     0.00   0.0  0
 5EX  CONST_26  H36  N6   C22  C20     0.00   0.0  0
 5EX  CONST_27  H35  N    C17  C2      0.00   0.0  0
 5EX  Var_01    C28  C27  C24  C23    19.04  30.0  1
 5EX  Var_02    C13  N1   C25  C26   -19.39  30.0  1
 5EX  Var_03    N1   C25  C26  C12    29.69  30.0  1
 5EX  Var_04    C2   C3   C4   C5     93.66  30.0  3
 5EX  Var_05    C22  N6   C21  C23  -177.61  30.0  3
 5EX  Var_06    C16  C15  C14  C10    -1.27   0.0  2
 5EX  Var_07    O3   C16  O2   C18    -0.21  30.0  1
 5EX  Var_08    C19  C18  O2   C16  -177.76  30.0  1
 5EX  Var_09    H29  C19  C18  O2   -179.50  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
 5EX  chir_01  C23  C21  C24  C28  positiv
 5EX  chir_02  C10  C14  C11  N    positiv
 5EX  chir_03  C2   N2   C17  C3   positiv
 5EX  chir_04  C12  C11  C13  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
 5EX  plan-1  C15  0.020
 5EX  plan-1  C16  0.020
 5EX  plan-1  O2   0.020
 5EX  plan-1  O3   0.020
 5EX  plan-2  C10  0.020
 5EX  plan-2  C14  0.020
 5EX  plan-2  C15  0.020
 5EX  plan-2  C16  0.020
 5EX  plan-2  H22  0.020
 5EX  plan-2  H24  0.020
 5EX  plan-3  C22  0.020
 5EX  plan-3  C21  0.020
 5EX  plan-3  C20  0.020
 5EX  plan-3  C2   0.020
 5EX  plan-3  N2   0.020
 5EX  plan-3  O21  0.020
 5EX  plan-3  O5   0.020
 5EX  plan-3  N6   0.020
 5EX  plan-3  H32  0.020
 5EX  plan-3  H36  0.020
 5EX  plan-4  C7   0.020
 5EX  plan-4  C5   0.020
 5EX  plan-4  C6   0.020
 5EX  plan-4  C3   0.020
 5EX  plan-4  C4   0.020
 5EX  plan-4  C8   0.020
 5EX  plan-4  C9   0.020
 5EX  plan-4  H13  0.020
 5EX  plan-4  H14  0.020
 5EX  plan-4  H15  0.020
 5EX  plan-4  H26  0.020
 5EX  plan-4  H27  0.020
 5EX  plan-5  C10  0.020
 5EX  plan-5  C2   0.020
 5EX  plan-5  C17  0.020
 5EX  plan-5  O4   0.020
 5EX  plan-5  N    0.020
 5EX  plan-5  H35  0.020
 5EX  plan-6  C12  0.020
 5EX  plan-6  C13  0.020
 5EX  plan-6  O1   0.020
 5EX  plan-6  N1   0.020
 5EX  plan-6  C25  0.020
 5EX  plan-6  H28  0.020

