# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 20:22:38 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H]3O[C@@H]3Cc4ccccc4
#
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
 076  076  4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol  peptide  74  38  .  2022-03-08  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_076
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
 076  C1   C  C     0   0.533  -3.3111  -1.2270   0.4426
 076  O1   O  O     0  -0.474  -3.5724  -1.3037   1.6280
 076  C2   C  CH2   0  -0.308  -4.3627  -0.8828  -0.6005
 076  O2   O  O2    0  -0.465  -5.4387  -0.2828   0.0654
 076  C3   C  CR6   0   0.388  -6.4917   0.1439  -0.6639
 076  C4   C  CR16  0  -0.346  -7.5184   0.7622   0.0526
 076  C5   C  CR16  0  -0.241  -8.6406   1.2283  -0.6083
 076  C6   C  CR16  0  -0.280  -8.7595   1.0905  -1.9882
 076  C7   C  CR16  0  -0.241  -7.7373   0.4777  -2.6939
 076  C8   C  CR16  0  -0.377  -6.6019   0.0021  -2.0445
 076  N1   N  NH1   0  -0.633  -2.0994  -1.4633  -0.0902
 076  C9   C  CH1   0  -0.213  -0.9016  -1.6189   0.7008
 076  C13  C  C     0   0.596   0.0867  -0.5516   0.2378
 076  O3   O  O     0  -0.475   0.2144  -0.2793  -0.9438
 076  C10  C  CH1   0  -0.220  -0.3061  -3.0386   0.6394
 076  C11  C  CH3   0  -0.658  -1.2998  -4.0403   1.2189
 076  C12  C  CH3   0  -0.666   0.1313  -3.4610  -0.7589
 076  C27  C  CR16  0  -0.309   8.3365  -0.0964  -0.3480
 076  C28  C  CR16  0  -0.240   9.2084   0.1116  -1.4091
 076  C29  C  CR16  0  -0.271   8.8727  -0.3291  -2.6823
 076  C30  C  CR16  0  -0.242   7.6615  -0.9788  -2.8851
 076  C31  C  CR16  0  -0.299   6.7915  -1.1823  -1.8225
 076  C26  C  CR6   0   0.135   7.1193  -0.7450  -0.5406
 076  C24  C  CH1   0   0.009   5.1768   0.2224   0.6666
 076  O5   O  O2    0  -0.478   4.1772   0.2696  -0.3422
 076  C23  C  CH1   0  -0.031   3.7690   0.0295   0.9929
 076  C22  C  CH1   0  -0.021   2.9589   1.1221   1.6502
 076  O4   O  OH1   0  -0.659   2.9200   0.9290   3.0448
 076  C14  C  CH1   0  -0.101   1.5673   1.2408   1.0233
 076  C15  C  CH2   0  -0.519   0.7942   2.4609   1.5488
 076  C16  C  CR6   0   0.139  -0.5677   2.5567   0.9205
 076  C17  C  CR16  0  -0.292  -0.7241   3.0922  -0.3565
 076  C18  C  CR16  0  -0.239  -1.9678   3.1188  -0.9697
 076  C19  C  CR16  0  -0.273  -3.0804   2.6040  -0.3147
 076  C20  C  CR16  0  -0.235  -2.9393   2.0719   0.9589
 076  C21  C  CR16  0  -0.318  -1.6914   2.0516   1.5694
 076  N2   N  NH1   0  -0.653   0.7928   0.0336   1.2246
 076  H30  H  HCH2  0   0.250  -3.9332  -0.2146  -1.3556
 076  H31  H  HCH2  0   0.274  -4.6669  -1.8045  -1.1142
 076  H32  H  HCR6  0   0.263  -7.4266   0.8713   1.1262
 076  H33  H  HCR6  0   0.258  -9.4298   1.7048  -0.0411
 076  H34  H  HCR6  0   0.254  -9.6379   1.4580  -2.5015
 076  H35  H  HCR6  0   0.259  -7.8125   0.3612  -3.7674
 076  H36  H  HCR6  0   0.282  -5.8251  -0.4723  -2.6286
 076  H29  H  HNH1  0   0.399  -1.9653  -1.2771  -1.0731
 076  H21  H  HCH1  0   0.275  -1.1772  -1.4282   1.7400
 076  H22  H  HCH1  0   0.235   0.5765  -3.0248   1.2883
 076  H26  H  HCH3  0   0.223  -2.1816  -4.1333   0.5830
 076  H27  H  HCH3  0   0.235  -0.8425  -5.0276   1.2935
 076  H28  H  HCH3  0   0.230  -1.6339  -3.7482   2.2154
 076  H23  H  HCH3  0   0.236   0.9373  -2.8425  -1.1507
 076  H24  H  HCH3  0   0.233   0.4900  -4.4909  -0.7379
 076  H25  H  HCH3  0   0.219  -0.6997  -3.4216  -1.4655
 076  H2   H  HCR6  0   0.254  10.1511   0.6162  -1.2390
 076  H3   H  HCR6  0   0.254   9.5509  -0.1707  -3.5108
 076  H4   H  HCR6  0   0.254   7.3926  -1.3280  -3.8739
 076  H5   H  HCR6  0   0.246   5.8514  -1.6941  -1.9908
 076  H8   H  HCH1  0   0.260   5.6221   1.1909   0.8976
 076  H9   H  HCH1  0   0.257   3.4234  -0.9881   1.1864
 076  H10  H  HCH1  0   0.258   3.4660   2.0787   1.4871
 076  H11  H  HOH1  0   0.449   2.6631   0.0205   3.2366
 076  H12  H  HCH1  0   0.277   1.7058   1.3582  -0.0524
 076  H13  H  HCH2  0   0.254   0.7048   2.3956   2.6357
 076  H14  H  HCH2  0   0.257   1.3809   3.3568   1.3303
 076  H15  H  HCR6  0   0.243   0.1391   3.4919  -0.8769
 076  H16  H  HCR6  0   0.250  -2.0713   3.5424  -1.9607
 076  H17  H  HCR6  0   0.247  -4.0522   2.6290  -0.7917
 076  H18  H  HCR6  0   0.251  -3.7991   1.6665   1.4756
 076  H19  H  HCR6  0   0.245  -1.5923   1.6356   2.5658
 076  H20  H  HNH1  0   0.396   0.4993  -0.1651   2.1693
 076  C25  C  CH2   0  -0.578   6.1533  -0.9223   0.5989
 076  H1   H  HCR6  0   0.249   8.6093   0.2446   0.6442
 076  H6   H  HCH2  0   0.265   5.6111  -1.8657   0.4988
 076  H7   H  HCH2  0   0.263   6.6920  -0.9622   1.5487

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
 076  C29  C30  aromatic  1.389  0.020  1.389
 076  C29  C28  aromatic  1.389  0.020  1.389
 076  C30  C31  aromatic  1.388  0.020  1.388
 076  C28  C27  aromatic  1.389  0.020  1.389
 076  C31  C26  aromatic  1.394  0.020  1.394
 076  C27  C26  aromatic  1.393  0.020  1.393
 076  C26  C25  single    1.504  0.020  1.504
 076  O5   C24  single    1.421  0.020  1.421
 076  O5   C23  single    1.417  0.020  1.417
 076  C25  C24  single    1.506  0.020  1.506
 076  C24  C23  single    1.458  0.020  1.458
 076  O3   C13  double    1.219  0.020  1.219
 076  C23  C22  single    1.511  0.020  1.511
 076  C18  C17  aromatic  1.387  0.020  1.387
 076  C18  C19  aromatic  1.390  0.020  1.390
 076  C17  C16  aromatic  1.393  0.020  1.393
 076  C7   C8   aromatic  1.392  0.020  1.392
 076  C7   C6   aromatic  1.385  0.020  1.385
 076  C12  C10  single    1.525  0.020  1.525
 076  C8   C3   aromatic  1.392  0.020  1.392
 076  C13  N2   single    1.347  0.020  1.347
 076  C13  C9   single    1.527  0.020  1.527
 076  C22  C14  single    1.531  0.020  1.531
 076  C22  O4   single    1.408  0.020  1.408
 076  C14  N2   single    1.448  0.020  1.448
 076  C14  C15  single    1.537  0.020  1.537
 076  C10  C9   single    1.541  0.020  1.541
 076  C10  C11  single    1.525  0.020  1.525
 076  C19  C20  aromatic  1.387  0.020  1.387
 076  C6   C5   aromatic  1.392  0.020  1.392
 076  C16  C15  single    1.503  0.020  1.503
 076  C16  C21  aromatic  1.392  0.020  1.392
 076  C9   N1   single    1.444  0.020  1.444
 076  N1   C1   single    1.345  0.020  1.345
 076  C3   O2   single    1.350  0.020  1.350
 076  C3   C4   aromatic  1.396  0.020  1.396
 076  O2   C2   single    1.400  0.020  1.400
 076  C20  C21  aromatic  1.389  0.020  1.389
 076  C5   C4   aromatic  1.383  0.020  1.383
 076  C1   C2   single    1.521  0.020  1.521
 076  C1   O1   double    1.216  0.020  1.216
 076  C27  H1   single    0.930  0.020  1.080
 076  C28  H2   single    0.930  0.020  1.080
 076  C29  H3   single    0.930  0.020  1.080
 076  C30  H4   single    0.930  0.020  1.080
 076  C31  H5   single    0.930  0.020  1.080
 076  C25  H6   single    0.970  0.020  1.090
 076  C25  H7   single    0.970  0.020  1.090
 076  C24  H8   single    0.970  0.020  1.090
 076  C23  H9   single    0.970  0.020  1.090
 076  C22  H10  single    0.970  0.020  1.090
 076  O4   H11  single    0.850  0.020  0.980
 076  C14  H12  single    0.970  0.020  1.090
 076  C15  H13  single    0.970  0.020  1.090
 076  C15  H14  single    0.970  0.020  1.090
 076  C17  H15  single    0.930  0.020  1.080
 076  C18  H16  single    0.930  0.020  1.080
 076  C19  H17  single    0.930  0.020  1.080
 076  C20  H18  single    0.930  0.020  1.080
 076  C21  H19  single    0.930  0.020  1.080
 076  N2   H20  single    0.890  0.020  1.040
 076  C9   H21  single    0.970  0.020  1.090
 076  C10  H22  single    0.970  0.020  1.090
 076  C12  H23  single    0.970  0.020  1.090
 076  C12  H24  single    0.970  0.020  1.090
 076  C12  H25  single    0.970  0.020  1.090
 076  C11  H26  single    0.970  0.020  1.090
 076  C11  H27  single    0.970  0.020  1.090
 076  C11  H28  single    0.970  0.020  1.090
 076  N1   H29  single    0.860  0.020  1.020
 076  C2   H30  single    0.970  0.020  1.090
 076  C2   H31  single    0.970  0.020  1.090
 076  C4   H32  single    0.930  0.020  1.080
 076  C5   H33  single    0.930  0.020  1.080
 076  C6   H34  single    0.930  0.020  1.080
 076  C7   H35  single    0.930  0.020  1.080
 076  C8   H36  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
 076  N1   C1   C2   113.03  3.000
 076  C2   C1   O1   122.29  3.000
 076  N1   C1   O1   124.66  3.000
 076  H31  C2   H30  107.34  3.000
 076  H31  C2   O2   111.67  3.000
 076  H30  C2   O2   111.56  3.000
 076  H31  C2   C1   108.81  3.000
 076  H30  C2   C1   109.85  3.000
 076  O2   C2   C1   107.59  3.000
 076  C3   O2   C2   118.54  3.000
 076  C8   C3   C4   119.72  3.000
 076  C4   C3   O2   115.86  3.000
 076  C8   C3   O2   124.42  3.000
 076  H32  C4   C5   120.56  3.000
 076  H32  C4   C3   119.41  3.000
 076  C5   C4   C3   120.04  3.000
 076  H33  C5   C6   120.05  3.000
 076  H33  C5   C4   119.31  3.000
 076  C6   C5   C4   120.64  3.000
 076  H34  C6   C7   120.52  3.000
 076  H34  C6   C5   120.41  3.000
 076  C7   C6   C5   119.07  3.000
 076  H35  C7   C8   118.86  3.000
 076  H35  C7   C6   120.11  3.000
 076  C8   C7   C6   121.03  3.000
 076  H36  C8   C7   118.94  3.000
 076  H36  C8   C3   121.56  3.000
 076  C7   C8   C3   119.51  3.000
 076  H29  N1   C9   116.31  3.000
 076  H29  N1   C1   118.24  3.000
 076  C9   N1   C1   123.33  3.000
 076  H21  C9   C10  107.24  3.000
 076  H21  C9   C13  109.27  3.000
 076  C10  C9   C13  112.45  3.000
 076  H21  C9   N1   107.05  3.000
 076  C10  C9   N1   113.46  3.000
 076  C13  C9   N1   107.19  3.000
 076  N2   C13  O3   123.91  3.000
 076  N2   C13  C9   114.89  3.000
 076  O3   C13  C9   121.19  3.000
 076  H22  C10  C12  108.39  3.000
 076  H22  C10  C11  107.95  3.000
 076  C12  C10  C11  110.69  3.000
 076  H22  C10  C9   106.04  3.000
 076  C11  C10  C9   109.76  3.000
 076  C12  C10  C9   113.74  3.000
 076  H28  C11  H27  107.96  3.000
 076  H28  C11  H26  107.92  3.000
 076  H27  C11  H26  107.55  3.000
 076  H28  C11  C10  111.76  3.000
 076  H27  C11  C10  110.32  3.000
 076  H26  C11  C10  111.17  3.000
 076  H25  C12  H24  107.27  3.000
 076  H25  C12  H23  108.07  3.000
 076  H24  C12  H23  107.45  3.000
 076  H25  C12  C10  111.42  3.000
 076  H24  C12  C10  109.77  3.000
 076  H23  C12  C10  112.64  3.000
 076  H1   C27  C26  119.54  3.000
 076  H1   C27  C28  119.61  3.000
 076  C26  C27  C28  120.85  3.000
 076  H2   C28  C29  120.17  3.000
 076  H2   C28  C27  119.75  3.000
 076  C29  C28  C27  120.08  3.000
 076  H3   C29  C30  120.19  3.000
 076  H3   C29  C28  120.26  3.000
 076  C30  C29  C28  119.54  3.000
 076  H4   C30  C31  119.75  3.000
 076  H4   C30  C29  120.05  3.000
 076  C31  C30  C29  120.21  3.000
 076  H5   C31  C26  119.68  3.000
 076  H5   C31  C30  119.61  3.000
 076  C26  C31  C30  120.71  3.000
 076  C25  C26  C31  120.59  3.000
 076  C25  C26  C27  120.75  3.000
 076  C31  C26  C27  118.62  3.000
 076  H8   C24  C23  117.66  3.000
 076  H8   C24  O5   114.08  3.000
 076  C23  C24  O5    58.94  3.000
 076  H8   C24  C25  114.82  3.000
 076  C23  C24  C25  122.38  3.000
 076  O5   C24  C25  116.71  3.000
 076  C23  O5   C24   61.83  3.000
 076  H9   C23  C22  115.29  3.000
 076  H9   C23  O5   114.59  3.000
 076  C22  C23  O5   116.23  3.000
 076  H9   C23  C24  117.94  3.000
 076  C22  C23  C24  121.30  3.000
 076  O5   C23  C24   59.23  3.000
 076  H10  C22  C14  106.99  3.000
 076  H10  C22  O4   106.27  3.000
 076  C14  C22  O4   113.02  3.000
 076  H10  C22  C23  108.58  3.000
 076  O4   C22  C23  110.27  3.000
 076  C14  C22  C23  111.43  3.000
 076  H11  O4   C22  109.49  3.000
 076  H12  C14  N2   107.14  3.000
 076  H12  C14  C15  108.39  3.000
 076  N2   C14  C15  110.19  3.000
 076  H12  C14  C22  107.26  3.000
 076  C15  C14  C22  112.26  3.000
 076  N2   C14  C22  111.38  3.000
 076  H14  C15  H13  106.97  3.000
 076  H14  C15  C16  110.52  3.000
 076  H13  C15  C16  110.22  3.000
 076  H14  C15  C14  108.20  3.000
 076  H13  C15  C14  109.50  3.000
 076  C16  C15  C14  111.31  3.000
 076  C21  C16  C17  118.41  3.000
 076  C21  C16  C15  120.89  3.000
 076  C17  C16  C15  120.62  3.000
 076  H15  C17  C18  119.64  3.000
 076  H15  C17  C16  119.48  3.000
 076  C18  C17  C16  120.88  3.000
 076  H16  C18  C19  119.99  3.000
 076  H16  C18  C17  119.86  3.000
 076  C19  C18  C17  120.16  3.000
 076  H17  C19  C20  120.29  3.000
 076  H17  C19  C18  120.15  3.000
 076  C20  C19  C18  119.55  3.000
 076  H18  C20  C21  119.90  3.000
 076  H18  C20  C19  120.08  3.000
 076  C21  C20  C19  120.02  3.000
 076  H19  C21  C20  119.43  3.000
 076  H19  C21  C16  119.59  3.000
 076  C20  C21  C16  120.98  3.000
 076  H20  N2   C14  116.74  3.000
 076  H20  N2   C13  116.60  3.000
 076  C14  N2   C13  122.72  3.000
 076  H7   C25  H6   107.02  3.000
 076  H7   C25  C24  107.96  3.000
 076  H6   C25  C24  109.79  3.000
 076  H7   C25  C26  110.26  3.000
 076  H6   C25  C26  110.54  3.000
 076  C24  C25  C26  111.15  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
 076  CONST_01  C6   C7   C8   C3     0.00   0.0  0
 076  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 076  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 076  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 076  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 076  CONST_06  C8   C3   C4   C5     0.00   0.0  0
 076  CONST_07  C30  C29  C28  C27    0.00   0.0  0
 076  CONST_08  C30  C31  C26  C27    0.00   0.0  0
 076  CONST_09  C31  C30  C29  C28    0.00   0.0  0
 076  CONST_10  C31  C26  C27  C28    0.00   0.0  0
 076  CONST_11  C26  C31  C30  C29    0.00   0.0  0
 076  CONST_12  C26  C27  C28  C29    0.00   0.0  0
 076  CONST_13  C19  C18  C17  C16    0.00   0.0  0
 076  CONST_14  C19  C20  C21  C16    0.00   0.0  0
 076  CONST_15  C20  C19  C18  C17    0.00   0.0  0
 076  CONST_16  C20  C21  C16  C17    0.00   0.0  0
 076  CONST_17  C21  C16  C17  C18    0.00   0.0  0
 076  CONST_18  C21  C20  C19  C18    0.00   0.0  0
 076  CONST_19  C7   C8   C3   O2   180.00   0.0  0
 076  CONST_20  C5   C4   C3   O2   180.00   0.0  0
 076  CONST_21  C25  C26  C27  C28  180.00   0.0  0
 076  CONST_22  C25  C26  C31  C30  180.00   0.0  0
 076  CONST_23  C18  C17  C16  C15  180.00   0.0  0
 076  CONST_24  C20  C21  C16  C15  180.00   0.0  0
 076  CONST_25  H35  C7   C8   C3   180.00   0.0  0
 076  CONST_26  H33  C5   C4   C3   180.00   0.0  0
 076  CONST_27  H36  C8   C3   C4   180.00   0.0  0
 076  CONST_28  H34  C6   C5   C4   180.00   0.0  0
 076  CONST_29  H32  C4   C5   C6   180.00   0.0  0
 076  CONST_30  H3   C29  C28  C27  180.00   0.0  0
 076  CONST_31  H5   C31  C26  C27  180.00   0.0  0
 076  CONST_32  H4   C30  C29  C28  180.00   0.0  0
 076  CONST_33  H1   C27  C28  C29  180.00   0.0  0
 076  CONST_34  H2   C28  C29  C30  180.00   0.0  0
 076  CONST_35  H16  C18  C17  C16  180.00   0.0  0
 076  CONST_36  H18  C20  C21  C16  180.00   0.0  0
 076  CONST_37  H17  C19  C18  C17  180.00   0.0  0
 076  CONST_38  H19  C21  C16  C17  180.00   0.0  0
 076  CONST_39  H15  C17  C18  C19  180.00   0.0  0
 076  CONST_40  C9   N1   C1   O1     0.00   0.0  0
 076  CONST_41  C9   N1   C1   C2   180.00   0.0  0
 076  CONST_42  C14  N2   C13  C9   180.00   0.0  0
 076  CONST_43  C14  N2   C13  O3     0.00   0.0  0
 076  CONST_44  H29  N1   C1   O1   180.00   0.0  0
 076  CONST_45  H20  N2   C13  C9     0.00   0.0  0
 076  Var_01    C24  C25  C26  C27   91.57  30.0  2
 076  Var_02    O5   C24  C25  C26   72.38  30.0  3
 076  Var_03    C22  C23  O5   C24  112.37  30.0  1
 076  Var_04    C8   C3   O2   C2     1.55  30.0  3
 076  Var_05    C17  C16  C15  C14  -80.17  30.0  3
 076  Var_06    H30  C2   O2   C3    57.85  30.0  3
 076  Var_07    O2   C2   C1   O1    18.79  30.0  3
 076  Var_08    H23  C12  C10  C9    63.43  30.0  3
 076  Var_09    H26  C11  C10  C9    67.72  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
 076  chir_01  C9   C13  C10  N1   positiv
 076  chir_04  C22  O4   C23  C14  negativ
 076  chir_05  C14  N2   C15  C22  negativ
 076  chir_06  C24  O5   C25  C23  both
 076  chir_07  C23  O5   C22  C24  both

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
 076  plan-1  O2   0.020
 076  plan-1  C3   0.020
 076  plan-1  C4   0.020
 076  plan-1  C5   0.020
 076  plan-1  C6   0.020
 076  plan-1  C7   0.020
 076  plan-1  C8   0.020
 076  plan-1  H32  0.020
 076  plan-1  H33  0.020
 076  plan-1  H34  0.020
 076  plan-1  H35  0.020
 076  plan-1  H36  0.020
 076  plan-2  C27  0.020
 076  plan-2  C28  0.020
 076  plan-2  C29  0.020
 076  plan-2  C30  0.020
 076  plan-2  C31  0.020
 076  plan-2  C26  0.020
 076  plan-2  H2   0.020
 076  plan-2  H3   0.020
 076  plan-2  H4   0.020
 076  plan-2  H5   0.020
 076  plan-2  C25  0.020
 076  plan-2  H1   0.020
 076  plan-3  C15  0.020
 076  plan-3  C16  0.020
 076  plan-3  C17  0.020
 076  plan-3  C18  0.020
 076  plan-3  C19  0.020
 076  plan-3  C20  0.020
 076  plan-3  C21  0.020
 076  plan-3  H15  0.020
 076  plan-3  H16  0.020
 076  plan-3  H17  0.020
 076  plan-3  H18  0.020
 076  plan-3  H19  0.020
 076  plan-4  C9   0.020
 076  plan-4  C13  0.020
 076  plan-4  O3   0.020
 076  plan-4  C14  0.020
 076  plan-4  N2   0.020
 076  plan-4  H20  0.020
 076  plan-5  C1   0.020
 076  plan-5  O1   0.020
 076  plan-5  C2   0.020
 076  plan-5  N1   0.020
 076  plan-5  C9   0.020
 076  plan-5  H29  0.020

