# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 13:08:07 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]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](CC(C)C)NC(=O)c2[nH]c3cccc(OC)c3c2
#
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
 V34  V34  'ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate'  ligand  73  37  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V34
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
 V34  C1   C  CH3   0  -0.690  10.6017   7.0566  33.6831
 V34  C2   C  CH2   0  -0.182   9.1810   7.3887  33.2968
 V34  O3   O  O2    0  -0.465   9.2275   8.4080  32.2872
 V34  C4   C  C     0   0.596   8.0811   8.8397  31.7796
 V34  O5   O  O     0  -0.459   6.9978   8.4214  32.1178
 V34  C6   C  C1    0  -0.413   8.3139   9.8839  30.7642
 V34  C7   C  C1    0  -0.125   7.2976  10.4313  30.1031
 V34  C8   C  CH1   0  -0.124   7.4066  11.4906  29.0519
 V34  C9   C  CH2   0  -0.447   6.7415  11.0188  27.7507
 V34  C10  C  CH1   0  -0.422   6.7720  12.0880  26.6716
 V34  C11  C  CH2   0  -0.469   6.0760  13.4043  27.0141
 V34  C12  C  CH2   0  -0.259   5.6441  13.9444  25.6505
 V34  N13  N  NH1   0  -0.630   5.4544  12.7288  24.8864
 V34  C14  C  C     0   0.571   6.0840  11.6540  25.3872
 V34  O15  O  O     0  -0.497   6.1121  10.5377  24.8934
 V34  N16  N  NH1   0  -0.644   8.7642  11.9095  28.8060
 V34  C17  C  C     0   0.577   9.2415  13.1276  29.1144
 V34  O18  O  O     0  -0.483   8.6048  13.9828  29.7048
 V34  C19  C  CH1   0  -0.211  10.7021  13.3546  28.7191
 V34  C20  C  CH2   0  -0.451  11.5917  13.1019  29.9365
 V34  C21  C  CH1   0  -0.234  13.0942  13.2461  29.6841
 V34  C22  C  CH3   0  -0.666  13.5804  12.3221  28.5732
 V34  C23  C  CH3   0  -0.652  13.8492  12.9784  30.9822
 V34  N24  N  NH1   0  -0.660  10.8805  14.6998  28.2385
 V34  C25  C  C     0   0.505  10.2691  15.1196  27.1166
 V34  O26  O  O     0  -0.480   9.5901  14.3794  26.4152
 V34  C27  C  CR5   0   0.259  10.4693  16.5296  26.7494
 V34  C28  C  CR15  0  -0.409  11.2691  17.5112  27.2759
 V34  C29  C  CR56  0  -0.030  11.0500  18.6745  26.4903
 V34  C30  C  CR6   0   0.314  11.5747  19.9814  26.5344
 V34  O31  O  O2    0  -0.460  12.4706  20.2203  27.5053
 V34  C32  C  CH3   0  -0.435  13.0286  21.5169  27.5977
 V34  C33  C  CR16  0  -0.424  11.1376  20.8986  25.5975
 V34  C34  C  CR16  0  -0.262  10.1887  20.5280  24.6225
 V34  C35  C  CR16  0  -0.332   9.6564  19.2625  24.5473
 V34  C36  C  CR56  0   0.368  10.1050  18.3393  25.4996
 V34  N37  N  NR15  0  -0.725   9.7763  17.0357  25.6828
 V34  H1   H  HCH3  0   0.240  10.5909   6.2863  34.4534
 V34  H2   H  HCH3  0   0.237  11.1695   6.6729  32.8355
 V34  H3   H  HCH3  0   0.237  11.1226   7.9248  34.0868
 V34  H4   H  HCH2  0   0.236   8.6169   7.7514  34.1587
 V34  H5   H  HCH2  0   0.236   8.6673   6.5073  32.9077
 V34  H6   H  H     0   0.267   9.3380  10.1862  30.5811
 V34  H8   H  H     0   0.277   6.2846  10.1039  30.3164
 V34  H10  H  HCH1  0   0.289   6.8555  12.3623  29.4178
 V34  H11  H  HCH2  0   0.255   5.7078  10.7424  27.9746
 V34  H12  H  HCH2  0   0.254   7.2417  10.1140  27.3946
 V34  H13  H  HCH1  0   0.293   7.8138  12.3020  26.4029
 V34  H14  H  HCH2  0   0.243   5.1951  13.2121  27.6323
 V34  H15  H  HCH2  0   0.261   6.7169  14.1020  27.5486
 V34  H16  H  HCH2  0   0.233   6.4197  14.5745  25.2046
 V34  H17  H  HCH2  0   0.251   4.7244  14.5265  25.6979
 V34  H18  H  HNH1  0   0.396   5.0192  12.7193  23.9769
 V34  H19  H  HNH1  0   0.405   9.3422  11.2987  28.2482
 V34  H20  H  HCH1  0   0.275  10.9734  12.6561  27.9219
 V34  H21  H  HCH2  0   0.250  11.2896  13.7784  30.7425
 V34  H22  H  HCH2  0   0.248  11.3912  12.0867  30.2937
 V34  H23  H  HCH1  0   0.223  13.3032  14.2793  29.3853
 V34  H24  H  HCH3  0   0.235  14.6660  12.3713  28.4757
 V34  H25  H  HCH3  0   0.218  13.3124  11.2835  28.7831
 V34  H26  H  HCH3  0   0.231  13.1588  12.5857  27.6022
 V34  H27  H  HCH3  0   0.227  13.5121  13.6379  31.7842
 V34  H28  H  HCH3  0   0.217  13.7007  11.9486  31.3163
 V34  H29  H  HCH3  0   0.230  14.9208  13.1343  30.8519
 V34  H30  H  HNH1  0   0.409  11.2888  15.3774  28.8619
 V34  H31  H  HCR5  0   0.261  11.9428  17.4186  28.1132
 V34  H32  H  HCH3  0   0.259  13.7164  21.4989  28.4391
 V34  H33  H  HCH3  0   0.229  13.5816  21.7867  26.6943
 V34  H34  H  HCH3  0   0.229  12.2636  22.2751  27.7831
 V34  H35  H  HCR6  0   0.275  11.5097  21.9137  25.5901
 V34  H36  H  HCR6  0   0.258   9.8733  21.2778  23.9085
 V34  H37  H  HCR6  0   0.260   8.9310  18.9958  23.7907
 V34  H38  H  HNR5  0   0.408   9.1231  16.5042  25.1297

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
 V34  O15  C14  double    1.221  0.020  1.221
 V34  C35  C34  aromatic  1.375  0.020  1.375
 V34  C35  C36  aromatic  1.400  0.020  1.400
 V34  C34  C33  aromatic  1.410  0.020  1.410
 V34  N37  C36  aromatic  1.357  0.020  1.357
 V34  N37  C27  aromatic  1.369  0.020  1.369
 V34  C14  N13  single    1.343  0.020  1.343
 V34  C14  C10  single    1.520  0.020  1.520
 V34  C36  C29  aromatic  1.410  0.020  1.410
 V34  N13  C12  single    1.448  0.020  1.448
 V34  O26  C25  double    1.225  0.020  1.225
 V34  C33  C30  aromatic  1.382  0.020  1.382
 V34  C27  C25  single    1.471  0.020  1.471
 V34  C27  C28  aromatic  1.371  0.020  1.371
 V34  C25  N24  single    1.345  0.020  1.345
 V34  C29  C30  aromatic  1.409  0.020  1.409
 V34  C29  C28  aromatic  1.421  0.020  1.421
 V34  C10  C9   single    1.519  0.020  1.519
 V34  C10  C11  single    1.528  0.020  1.528
 V34  C30  O31  single    1.342  0.020  1.342
 V34  C12  C11  single    1.529  0.020  1.529
 V34  C9   C8   single    1.536  0.020  1.536
 V34  N24  C19  single    1.440  0.020  1.440
 V34  C22  C21  single    1.525  0.020  1.525
 V34  N16  C8   single    1.442  0.020  1.442
 V34  N16  C17  single    1.344  0.020  1.344
 V34  O31  C32  single    1.415  0.020  1.415
 V34  C19  C17  single    1.530  0.020  1.530
 V34  C19  C20  single    1.529  0.020  1.529
 V34  C8   C7   single    1.496  0.020  1.496
 V34  C17  O18  double    1.219  0.020  1.219
 V34  C21  C20  single    1.530  0.020  1.530
 V34  C21  C23  single    1.525  0.020  1.525
 V34  C7   C6   double    1.330  0.020  1.330
 V34  C6   C4   single    1.475  0.020  1.475
 V34  O5   C4   double    1.209  0.020  1.209
 V34  C4   O3   single    1.326  0.020  1.326
 V34  O3   C2   single    1.435  0.020  1.435
 V34  C2   C1   single    1.509  0.020  1.509
 V34  C1   H1   single    0.970  0.020  1.090
 V34  C1   H2   single    0.970  0.020  1.090
 V34  C1   H3   single    0.970  0.020  1.090
 V34  C2   H4   single    0.970  0.020  1.090
 V34  C2   H5   single    0.970  0.020  1.090
 V34  C6   H6   single    0.930  0.020  1.080
 V34  C7   H8   single    0.930  0.020  1.080
 V34  C8   H10  single    0.970  0.020  1.090
 V34  C9   H11  single    0.970  0.020  1.090
 V34  C9   H12  single    0.970  0.020  1.090
 V34  C10  H13  single    0.970  0.020  1.090
 V34  C11  H14  single    0.970  0.020  1.090
 V34  C11  H15  single    0.970  0.020  1.090
 V34  C12  H16  single    0.970  0.020  1.090
 V34  C12  H17  single    0.970  0.020  1.090
 V34  N13  H18  single    0.860  0.020  1.020
 V34  N16  H19  single    0.860  0.020  1.020
 V34  C19  H20  single    0.970  0.020  1.090
 V34  C20  H21  single    0.970  0.020  1.090
 V34  C20  H22  single    0.970  0.020  1.090
 V34  C21  H23  single    0.970  0.020  1.090
 V34  C22  H24  single    0.970  0.020  1.090
 V34  C22  H25  single    0.970  0.020  1.090
 V34  C22  H26  single    0.970  0.020  1.090
 V34  C23  H27  single    0.970  0.020  1.090
 V34  C23  H28  single    0.970  0.020  1.090
 V34  C23  H29  single    0.970  0.020  1.090
 V34  N24  H30  single    0.860  0.020  1.020
 V34  C28  H31  single    0.930  0.020  1.080
 V34  C32  H32  single    0.970  0.020  1.090
 V34  C32  H33  single    0.970  0.020  1.090
 V34  C32  H34  single    0.970  0.020  1.090
 V34  C33  H35  single    0.930  0.020  1.080
 V34  C34  H36  single    0.930  0.020  1.080
 V34  C35  H37  single    0.930  0.020  1.080
 V34  N37  H38  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
 V34  H3   C1   H2   108.63  3.000
 V34  H3   C1   H1   107.83  3.000
 V34  H2   C1   H1   107.82  3.000
 V34  H3   C1   C2   111.68  3.000
 V34  H2   C1   C2   111.64  3.000
 V34  H1   C1   C2   109.10  3.000
 V34  H5   C2   H4   107.84  3.000
 V34  H5   C2   O3   109.75  3.000
 V34  H4   C2   O3   109.63  3.000
 V34  H5   C2   C1   110.89  3.000
 V34  H4   C2   C1   110.93  3.000
 V34  O3   C2   C1   107.80  3.000
 V34  C4   O3   C2   118.19  3.000
 V34  C6   C4   O5   125.36  3.000
 V34  O5   C4   O3   123.70  3.000
 V34  C6   C4   O3   110.94  3.000
 V34  H6   C6   C7   121.56  3.000
 V34  H6   C6   C4   117.59  3.000
 V34  C7   C6   C4   120.85  3.000
 V34  H8   C7   C8   114.80  3.000
 V34  H8   C7   C6   119.41  3.000
 V34  C8   C7   C6   125.79  3.000
 V34  H10  C8   N16  107.44  3.000
 V34  H10  C8   C9   108.05  3.000
 V34  N16  C8   C9   110.64  3.000
 V34  H10  C8   C7   107.00  3.000
 V34  N16  C8   C7   113.21  3.000
 V34  C9   C8   C7   110.26  3.000
 V34  H12  C9   H11  106.86  3.000
 V34  H12  C9   C10  109.99  3.000
 V34  H11  C9   C10  110.02  3.000
 V34  H12  C9   C8   109.39  3.000
 V34  H11  C9   C8   108.28  3.000
 V34  C10  C9   C8   112.14  3.000
 V34  H13  C10  C14  106.17  3.000
 V34  H13  C10  C11  108.63  3.000
 V34  C14  C10  C11  103.25  3.000
 V34  H13  C10  C9   109.29  3.000
 V34  C11  C10  C9   115.97  3.000
 V34  C14  C10  C9   112.96  3.000
 V34  H15  C11  H14  108.04  3.000
 V34  H15  C11  C12  112.22  3.000
 V34  H14  C11  C12  109.80  3.000
 V34  H15  C11  C10  113.23  3.000
 V34  H14  C11  C10  110.02  3.000
 V34  C12  C11  C10  103.48  3.000
 V34  H17  C12  H16  107.96  3.000
 V34  H17  C12  N13  111.15  3.000
 V34  H16  C12  N13  111.17  3.000
 V34  H17  C12  C11  112.86  3.000
 V34  H16  C12  C11  111.50  3.000
 V34  N13  C12  C11  102.18  3.000
 V34  H18  N13  C14  122.10  3.000
 V34  H18  N13  C12  122.70  3.000
 V34  C14  N13  C12  114.44  3.000
 V34  O15  C14  N13  126.29  3.000
 V34  N13  C14  C10  107.39  3.000
 V34  O15  C14  C10  126.32  3.000
 V34  H19  N16  C17  118.17  3.000
 V34  H19  N16  C8   117.24  3.000
 V34  C17  N16  C8   123.95  3.000
 V34  C19  C17  O18  121.31  3.000
 V34  O18  C17  N16  124.17  3.000
 V34  C19  C17  N16  114.46  3.000
 V34  H20  C19  N24  108.81  3.000
 V34  H20  C19  C20  109.29  3.000
 V34  N24  C19  C20  110.38  3.000
 V34  H20  C19  C17  109.29  3.000
 V34  C20  C19  C17  108.98  3.000
 V34  N24  C19  C17  110.07  3.000
 V34  H22  C20  H21  106.40  3.000
 V34  H22  C20  C21  108.72  3.000
 V34  H21  C20  C21  109.51  3.000
 V34  H22  C20  C19  107.85  3.000
 V34  H21  C20  C19  108.88  3.000
 V34  C21  C20  C19  115.11  3.000
 V34  H23  C21  C23  107.65  3.000
 V34  H23  C21  C22  108.18  3.000
 V34  C23  C21  C22  110.85  3.000
 V34  H23  C21  C20  108.73  3.000
 V34  C23  C21  C20  109.21  3.000
 V34  C22  C21  C20  112.09  3.000
 V34  H26  C22  H25  107.81  3.000
 V34  H26  C22  H24  107.11  3.000
 V34  H25  C22  H24  107.70  3.000
 V34  H26  C22  C21  112.26  3.000
 V34  H25  C22  C21  110.96  3.000
 V34  H24  C22  C21  110.79  3.000
 V34  H29  C23  H28  107.74  3.000
 V34  H29  C23  H27  107.75  3.000
 V34  H28  C23  H27  107.62  3.000
 V34  H29  C23  C21  111.07  3.000
 V34  H28  C23  C21  111.00  3.000
 V34  H27  C23  C21  111.49  3.000
 V34  H30  N24  C25  119.38  3.000
 V34  H30  N24  C19  118.18  3.000
 V34  C25  N24  C19  120.92  3.000
 V34  C27  C25  O26  120.78  3.000
 V34  C27  C25  N24  116.47  3.000
 V34  O26  C25  N24  122.75  3.000
 V34  N37  C27  C28  109.25  3.000
 V34  C28  C27  C25  132.05  3.000
 V34  N37  C27  C25  118.69  3.000
 V34  H31  C28  C29  126.58  3.000
 V34  H31  C28  C27  126.93  3.000
 V34  C29  C28  C27  106.49  3.000
 V34  C36  C29  C30  119.49  3.000
 V34  C30  C29  C28  133.21  3.000
 V34  C36  C29  C28  107.30  3.000
 V34  C33  C30  O31  125.68  3.000
 V34  O31  C30  C29  115.86  3.000
 V34  C33  C30  C29  118.46  3.000
 V34  C32  O31  C30  118.27  3.000
 V34  H34  C32  H33  108.85  3.000
 V34  H34  C32  H32  108.86  3.000
 V34  H33  C32  H32  108.89  3.000
 V34  H34  C32  O31  111.77  3.000
 V34  H33  C32  O31  111.83  3.000
 V34  H32  C32  O31  106.56  3.000
 V34  H35  C33  C34  118.27  3.000
 V34  H35  C33  C30  121.26  3.000
 V34  C34  C33  C30  120.47  3.000
 V34  H36  C34  C35  119.26  3.000
 V34  H36  C34  C33  118.04  3.000
 V34  C35  C34  C33  122.70  3.000
 V34  H37  C35  C36  121.88  3.000
 V34  H37  C35  C34  121.66  3.000
 V34  C36  C35  C34  116.46  3.000
 V34  N37  C36  C35  130.37  3.000
 V34  N37  C36  C29  107.22  3.000
 V34  C35  C36  C29  122.41  3.000
 V34  H38  N37  C36  126.14  3.000
 V34  H38  N37  C27  124.12  3.000
 V34  C36  N37  C27  109.74  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
 V34  CONST_01  C35  C36  N37  C27   180.00   0.0  0
 V34  CONST_02  C29  C36  N37  C27     0.00   0.0  0
 V34  CONST_03  C36  C29  C28  C27     0.00   0.0  0
 V34  CONST_04  C30  C29  C28  C27   180.00   0.0  0
 V34  CONST_05  C36  N37  C27  C28     0.00   0.0  0
 V34  CONST_06  C35  C36  C29  C28   180.00   0.0  0
 V34  CONST_07  N37  C36  C29  C28     0.00   0.0  0
 V34  CONST_08  C33  C30  C29  C28   180.00   0.0  0
 V34  CONST_09  C34  C35  C36  C29     0.00   0.0  0
 V34  CONST_10  C34  C33  C30  C29     0.00   0.0  0
 V34  CONST_11  N37  C27  C28  C29     0.00   0.0  0
 V34  CONST_12  C35  C34  C33  C30     0.00   0.0  0
 V34  CONST_13  C35  C36  C29  C30     0.00   0.0  0
 V34  CONST_14  N37  C36  C29  C30   180.00   0.0  0
 V34  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 V34  CONST_16  C36  C29  C30  C33     0.00   0.0  0
 V34  CONST_17  N37  C36  C35  C34   180.00   0.0  0
 V34  CONST_18  C12  N13  C14  C10     0.00   0.0  0
 V34  CONST_19  C36  N37  C27  C25   180.00   0.0  0
 V34  CONST_20  C29  C28  C27  C25   180.00   0.0  0
 V34  CONST_21  O31  C30  C29  C28     0.00   0.0  0
 V34  CONST_22  C34  C33  C30  O31   180.00   0.0  0
 V34  CONST_23  C36  C29  C30  O31   180.00   0.0  0
 V34  CONST_24  O15  C14  N13  C12   180.00   0.0  0
 V34  CONST_25  H38  N37  C27  C28   180.00   0.0  0
 V34  CONST_26  H37  C35  C36  C29   180.00   0.0  0
 V34  CONST_27  H35  C33  C30  C29   180.00   0.0  0
 V34  CONST_28  H36  C34  C33  C30   180.00   0.0  0
 V34  CONST_29  H31  C28  C29  C30     0.00   0.0  0
 V34  CONST_30  H18  N13  C14  C10   180.00   0.0  0
 V34  CONST_31  C27  C25  N24  C19   180.00   0.0  0
 V34  CONST_32  H30  N24  C25  C27     0.00   0.0  0
 V34  CONST_33  C19  C17  N16  C8    180.00   0.0  0
 V34  CONST_34  O18  C17  N16  C8      0.00   0.0  0
 V34  CONST_35  O26  C25  N24  C19     0.00   0.0  0
 V34  CONST_36  H19  N16  C17  O18   180.00   0.0  0
 V34  Var_01    N13  C12  C11  C10    29.05  30.0  1
 V34  Var_02    C14  N13  C12  C11   -20.17  30.0  1
 V34  Var_03    N37  C27  C25  N24  -174.40  30.0  1
 V34  Var_04    C33  C30  O31  C32     0.05  30.0  2
 V34  Var_05    H32  C32  O31  C30   179.79  30.0  3
 V34  Var_06    C8   C7   C6   C4   -179.78   0.0  2
 V34  Var_07    C6   C4   O3   C2    179.82  30.0  1
 V34  Var_08    C7   C6   C4   O3    178.28  30.0  2
 V34  Var_09    C22  C21  C20  C19   -57.23  30.0  2
 V34  Var_10    H1   C1   C2   O3    179.75  30.0  3
 V34  Var_11    H4   C2   O3   C4    -60.30  30.0  3
 V34  Var_12    H24  C22  C21  C20  -174.57  30.0  3
 V34  Var_13    H27  C23  C21  C20   -56.27  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
 V34  chir_01  C8   C9   N16  C7   positiv
 V34  chir_02  C10  C14  C9   C11  positiv
 V34  chir_03  C19  N24  C17  C20  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
 V34  plan-1  C4   0.020
 V34  plan-1  C6   0.020
 V34  plan-1  C7   0.020
 V34  plan-1  C8   0.020
 V34  plan-1  H6   0.020
 V34  plan-1  H8   0.020
 V34  plan-2  O3   0.020
 V34  plan-2  C4   0.020
 V34  plan-2  O5   0.020
 V34  plan-2  C6   0.020
 V34  plan-3  C25  0.020
 V34  plan-3  C27  0.020
 V34  plan-3  C28  0.020
 V34  plan-3  C29  0.020
 V34  plan-3  C30  0.020
 V34  plan-3  O31  0.020
 V34  plan-3  C33  0.020
 V34  plan-3  C34  0.020
 V34  plan-3  C35  0.020
 V34  plan-3  C36  0.020
 V34  plan-3  N37  0.020
 V34  plan-3  H31  0.020
 V34  plan-3  H35  0.020
 V34  plan-3  H36  0.020
 V34  plan-3  H37  0.020
 V34  plan-3  H38  0.020
 V34  plan-4  C19  0.020
 V34  plan-4  N24  0.020
 V34  plan-4  C25  0.020
 V34  plan-4  O26  0.020
 V34  plan-4  C27  0.020
 V34  plan-4  H30  0.020
 V34  plan-5  C8   0.020
 V34  plan-5  N16  0.020
 V34  plan-5  C17  0.020
 V34  plan-5  O18  0.020
 V34  plan-5  C19  0.020
 V34  plan-5  H19  0.020
 V34  plan-6  C10  0.020
 V34  plan-6  C12  0.020
 V34  plan-6  N13  0.020
 V34  plan-6  C14  0.020
 V34  plan-6  O15  0.020
 V34  plan-6  H18  0.020

