# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:21:58 2020
#   Inital geometry file: a 170 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
#
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
 G13  G13  'None                     '  ligand  73  35  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G13
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
 G13  O25   O  O     0  -0.487  75.4075  61.0214  16.0384
 G13  C24   C  C     0   0.497  75.7216  62.1169  16.4832
 G13  C26   C  CR6   0  -0.073  75.0725  62.6955  17.7027
 G13  C27   C  CR16  0  -0.290  75.8735  63.1544  18.7196
 G13  C28   C  CR16  0  -0.250  75.3226  63.6313  19.9240
 G13  C29   C  CR16  0  -0.311  73.9678  63.6542  20.0905
 G13  C30   C  CR66  0   0.106  73.1059  63.2048  19.0628
 G13  C32   C  CR16  0  -0.308  71.7017  63.2485  19.2293
 G13  C31   C  CR66  0   0.120  73.6541  62.7095  17.8479
 G13  C35   C  CR16  0  -0.328  72.7581  62.2910  16.8328
 G13  C34   C  CR16  0  -0.247  71.4038  62.3517  17.0222
 G13  C33   C  CR16  0  -0.258  70.8652  62.8289  18.2333
 G13  N23   N  NH1   0  -0.635  76.6922  62.8752  15.9485
 G13  C20   C  CH1   0  -0.092  77.4923  62.4464  14.8173
 G13  C16   C  CH1   0  -0.087  78.7899  63.2650  14.7983
 G13  C17   C  CH1   0  -0.295  78.4405  64.5773  14.0634
 G13  C22   C  CH2   0  -0.453  77.1159  64.2971  13.3163
 G13  C21   C  CH2   0  -0.450  76.8429  62.7992  13.4794
 G13  C18   C  CH2   0  -0.449  79.6436  64.8247  13.1577
 G13  C19   C  CH2   0  -0.303  80.0852  63.4271  12.7562
 G13  N15   N  NT    0  -0.477  79.8116  62.6431  13.9579
 G13  C13   C  C     0   0.580  80.4648  61.5556  14.4036
 G13  O14   O  O     0  -0.497  80.2373  61.0812  15.5104
 G13  C8    C  CH1   0  -0.176  81.5080  60.8915  13.5055
 G13  C9    C  CT    0  -0.093  80.9377  59.6851  12.7037
 G13  C12   C  CH3   0  -0.655  79.8869  60.1857  11.7113
 G13  C11   C  CH3   0  -0.651  80.3053  58.6250  13.6052
 G13  C10   C  CH3   0  -0.643  82.0898  59.0515  11.9184
 G13  N7    N  NH1   0  -0.625  82.6229  60.5097  14.3370
 G13  C5    C  C     0   0.538  83.8666  60.9967  14.1944
 G13  O6    O  O     0  -0.496  84.1909  61.7944  13.3254
 G13  C3    C  CH1   0  -0.220  84.8788  60.5059  15.2355
 G13  C4    C  CH3   0  -0.657  84.9797  61.5519  16.3423
 G13  N2    N  NH1   0  -0.571  86.1802  60.2414  14.6706
 G13  C1    C  CH3   0  -0.525  86.1917  59.1709  13.6927
 G13  H27   H  HCR6  0   0.269  76.9508  63.1281  18.6133
 G13  H28   H  HCR6  0   0.265  75.9791  63.9725  20.7132
 G13  H29   H  HCR6  0   0.262  73.5345  64.0202  21.0132
 G13  H32   H  HCR6  0   0.259  71.3003  63.6278  20.1612
 G13  H35   H  HCR6  0   0.254  73.1390  61.9171  15.8942
 G13  H34   H  HCR6  0   0.261  70.7389  62.0295  16.2313
 G13  H33   H  HCR6  0   0.261  69.7923  62.8669  18.3687
 G13  HN23  H  HNH1  0   0.408  76.8319  63.8015  16.3218
 G13  H20   H  HCH1  0   0.270  77.6794  61.3785  14.9244
 G13  H16   H  HCH1  0   0.274  79.1844  63.4247  15.8052
 G13  H17   H  HCH1  0   0.271  78.3164  65.3987  14.7698
 G13  H22   H  HCH2  0   0.244  76.3066  64.8784  13.7613
 G13  H22A  H  HCH2  0   0.245  77.1728  64.5937  12.2677
 G13  H21   H  HCH2  0   0.239  77.3275  62.2259  12.6838
 G13  H21A  H  HCH2  0   0.254  75.7828  62.5472  13.4512
 G13  H18   H  HCH2  0   0.255  79.4048  65.4468  12.2956
 G13  H18A  H  HCH2  0   0.249  80.4415  65.3159  13.7180
 G13  H19   H  HCH2  0   0.245  79.5070  63.0537  11.9058
 G13  H19A  H  HCH2  0   0.268  81.1379  63.3907  12.4824
 G13  H8    H  HCH1  0   0.273  81.9048  61.5919  12.7717
 G13  H12   H  HCH3  0   0.231  79.0284  60.6378  12.2110
 G13  H12A  H  HCH3  0   0.230  80.3041  60.9195  11.0191
 G13  H12B  H  HCH3  0   0.241  79.5100  59.3502  11.1193
 G13  H11   H  HCH3  0   0.231  80.0235  57.7588  13.0036
 G13  H11A  H  HCH3  0   0.225  80.9896  58.2668  14.3767
 G13  H11B  H  HCH3  0   0.233  79.4025  58.9840  14.0997
 G13  H10   H  HCH3  0   0.234  81.6975  58.3098  11.2206
 G13  H10A  H  HCH3  0   0.228  82.6427  59.7954  11.3411
 G13  H10B  H  HCH3  0   0.231  82.7982  58.5431  12.5730
 G13  HN7   H  HNH1  0   0.399  82.4396  59.8881  15.1091
 G13  H3    H  HCH1  0   0.245  84.5115  59.5720  15.6757
 G13  H4    H  HCH3  0   0.244  85.6548  61.2060  17.1243
 G13  H4A   H  HCH3  0   0.230  85.3613  62.4978  15.9545
 G13  H4B   H  HCH3  0   0.235  84.0061  61.7425  16.7946
 G13  HN2   H  HNH1  0   0.343  86.5364  61.0901  14.2479
 G13  H1    H  HCH3  0   0.198  85.5069  59.3113  12.8458
 G13  H1A   H  HCH3  0   0.236  87.1969  59.0633  13.2860
 G13  H1B   H  HCH3  0   0.224  85.9323  58.2263  14.1742

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
 G13  O25  C24   double    1.223  0.020  1.223
 G13  C24  C26   single    1.498  0.020  1.498
 G13  C24  N23   single    1.343  0.020  1.343
 G13  C26  C27   aromatic  1.373  0.020  1.373
 G13  C26  C31   aromatic  1.426  0.020  1.426
 G13  C27  C28   aromatic  1.408  0.020  1.408
 G13  C28  C29   aromatic  1.365  0.020  1.365
 G13  C29  C30   aromatic  1.415  0.020  1.415
 G13  C30  C32   aromatic  1.415  0.020  1.415
 G13  C30  C31   aromatic  1.422  0.020  1.422
 G13  C32  C33   aromatic  1.367  0.020  1.367
 G13  C31  C35   aromatic  1.417  0.020  1.417
 G13  C35  C34   aromatic  1.369  0.020  1.369
 G13  C34  C33   aromatic  1.409  0.020  1.409
 G13  N23  C20   single    1.450  0.020  1.450
 G13  C20  C16   single    1.534  0.020  1.534
 G13  C20  C21   single    1.528  0.020  1.528
 G13  C16  C17   single    1.544  0.020  1.544
 G13  C16  N15   single    1.462  0.020  1.462
 G13  C17  C22   single    1.546  0.020  1.546
 G13  C17  C18   single    1.526  0.020  1.526
 G13  C22  C21   single    1.531  0.020  1.531
 G13  C18  C19   single    1.520  0.020  1.520
 G13  C19  N15   single    1.461  0.020  1.461
 G13  N15  C13   single    1.345  0.020  1.345
 G13  C13  O14   double    1.225  0.020  1.225
 G13  C13  C8    single    1.528  0.020  1.528
 G13  C8   C9    single    1.557  0.020  1.557
 G13  C8   N7    single    1.442  0.020  1.442
 G13  C9   C12   single    1.530  0.020  1.530
 G13  C9   C11   single    1.529  0.020  1.529
 G13  C9   C10   single    1.532  0.020  1.532
 G13  N7   C5    single    1.343  0.020  1.343
 G13  C5   O6    double    1.223  0.020  1.223
 G13  C5   C3    single    1.533  0.020  1.533
 G13  C3   C4    single    1.526  0.020  1.526
 G13  C3   N2    single    1.443  0.020  1.443
 G13  N2   C1    single    1.450  0.020  1.450
 G13  C27  H27   single    0.930  0.020  1.080
 G13  C28  H28   single    0.930  0.020  1.080
 G13  C29  H29   single    0.930  0.020  1.080
 G13  C32  H32   single    0.930  0.020  1.080
 G13  C35  H35   single    0.930  0.020  1.080
 G13  C34  H34   single    0.930  0.020  1.080
 G13  C33  H33   single    0.930  0.020  1.080
 G13  N23  HN23  single    0.860  0.020  1.020
 G13  C20  H20   single    0.970  0.020  1.090
 G13  C16  H16   single    0.970  0.020  1.090
 G13  C17  H17   single    0.970  0.020  1.090
 G13  C22  H22   single    0.970  0.020  1.090
 G13  C22  H22A  single    0.970  0.020  1.090
 G13  C21  H21   single    0.970  0.020  1.090
 G13  C21  H21A  single    0.970  0.020  1.090
 G13  C18  H18   single    0.970  0.020  1.090
 G13  C18  H18A  single    0.970  0.020  1.090
 G13  C19  H19   single    0.970  0.020  1.090
 G13  C19  H19A  single    0.970  0.020  1.090
 G13  C8   H8    single    0.970  0.020  1.090
 G13  C12  H12   single    0.970  0.020  1.090
 G13  C12  H12A  single    0.970  0.020  1.090
 G13  C12  H12B  single    0.970  0.020  1.090
 G13  C11  H11   single    0.970  0.020  1.090
 G13  C11  H11A  single    0.970  0.020  1.090
 G13  C11  H11B  single    0.970  0.020  1.090
 G13  C10  H10   single    0.970  0.020  1.090
 G13  C10  H10A  single    0.970  0.020  1.090
 G13  C10  H10B  single    0.970  0.020  1.090
 G13  N7   HN7   single    0.860  0.020  1.020
 G13  C3   H3    single    0.970  0.020  1.090
 G13  C4   H4    single    0.970  0.020  1.090
 G13  C4   H4A   single    0.970  0.020  1.090
 G13  C4   H4B   single    0.970  0.020  1.090
 G13  N2   HN2   single    0.890  0.020  1.040
 G13  C1   H1    single    0.970  0.020  1.090
 G13  C1   H1A   single    0.970  0.020  1.090
 G13  C1   H1B   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
 G13  N23   C24  C26   114.79  3.000
 G13  N23   C24  O25   123.13  3.000
 G13  C26   C24  O25   122.05  3.000
 G13  C31   C26  C27   120.10  3.000
 G13  C31   C26  C24   121.19  3.000
 G13  C27   C26  C24   118.63  3.000
 G13  H27   C27  C28   118.78  3.000
 G13  H27   C27  C26   119.97  3.000
 G13  C28   C27  C26   121.23  3.000
 G13  H28   C28  C29   120.53  3.000
 G13  H28   C28  C27   119.58  3.000
 G13  C29   C28  C27   119.89  3.000
 G13  H29   C29  C30   118.85  3.000
 G13  H29   C29  C28   120.43  3.000
 G13  C30   C29  C28   120.71  3.000
 G13  C31   C30  C32   119.61  3.000
 G13  C31   C30  C29   119.77  3.000
 G13  C32   C30  C29   120.63  3.000
 G13  H32   C32  C33   120.50  3.000
 G13  H32   C32  C30   118.68  3.000
 G13  C33   C32  C30   120.82  3.000
 G13  C35   C31  C30   118.10  3.000
 G13  C35   C31  C26   123.58  3.000
 G13  C30   C31  C26   118.30  3.000
 G13  H35   C35  C34   118.99  3.000
 G13  H35   C35  C31   120.12  3.000
 G13  C34   C35  C31   120.88  3.000
 G13  H34   C34  C33   119.61  3.000
 G13  H34   C34  C35   119.57  3.000
 G13  C33   C34  C35   120.82  3.000
 G13  H33   C33  C34   119.90  3.000
 G13  H33   C33  C32   120.33  3.000
 G13  C34   C33  C32   119.77  3.000
 G13  HN23  N23  C20   118.94  3.000
 G13  HN23  N23  C24   118.13  3.000
 G13  C20   N23  C24   122.84  3.000
 G13  H20   C20  C21   112.66  3.000
 G13  H20   C20  C16   112.27  3.000
 G13  C21   C20  C16   103.02  3.000
 G13  H20   C20  N23   107.93  3.000
 G13  C21   C20  N23   112.34  3.000
 G13  C16   C20  N23   108.57  3.000
 G13  H16   C16  N15   109.85  3.000
 G13  H16   C16  C17   113.32  3.000
 G13  N15   C16  C17   104.25  3.000
 G13  H16   C16  C20   111.82  3.000
 G13  N15   C16  C20   111.79  3.000
 G13  C17   C16  C20   105.54  3.000
 G13  H17   C17  C18   110.61  3.000
 G13  H17   C17  C22   110.61  3.000
 G13  C18   C17  C22   114.70  3.000
 G13  H17   C17  C16   110.96  3.000
 G13  C18   C17  C16   104.00  3.000
 G13  C22   C17  C16   105.65  3.000
 G13  H22A  C22  H22   106.60  3.000
 G13  H22A  C22  C21   112.18  3.000
 G13  H22   C22  C21   110.21  3.000
 G13  H22A  C22  C17   111.74  3.000
 G13  H22   C22  C17   109.98  3.000
 G13  C21   C22  C17   106.17  3.000
 G13  H21A  C21  H21   106.91  3.000
 G13  H21A  C21  C22   113.38  3.000
 G13  H21   C21  C22   110.87  3.000
 G13  H21A  C21  C20   112.48  3.000
 G13  H21   C21  C20   109.11  3.000
 G13  C22   C21  C20   104.08  3.000
 G13  H18A  C18  H18   108.02  3.000
 G13  H18A  C18  C19   109.69  3.000
 G13  H18   C18  C19   112.32  3.000
 G13  H18A  C18  C17   110.15  3.000
 G13  H18   C18  C17   112.92  3.000
 G13  C19   C18  C17   103.70  3.000
 G13  H19A  C19  H19   107.71  3.000
 G13  H19A  C19  N15   111.73  3.000
 G13  H19   C19  N15   110.93  3.000
 G13  H19A  C19  C18   112.23  3.000
 G13  H19   C19  C18   111.44  3.000
 G13  N15   C19  C18   102.82  3.000
 G13  C13   N15  C19   128.01  3.000
 G13  C13   N15  C16   119.54  3.000
 G13  C19   N15  C16   112.06  3.000
 G13  C8    C13  O14   119.29  3.000
 G13  C8    C13  N15   119.23  3.000
 G13  O14   C13  N15   121.49  3.000
 G13  H8    C8   N7    106.08  3.000
 G13  H8    C8   C9    106.54  3.000
 G13  N7    C8   C9    112.02  3.000
 G13  H8    C8   C13   111.42  3.000
 G13  N7    C8   C13   107.69  3.000
 G13  C9    C8   C13   112.91  3.000
 G13  C10   C9   C11   109.07  3.000
 G13  C10   C9   C12   108.63  3.000
 G13  C11   C9   C12   108.99  3.000
 G13  C10   C9   C8    108.01  3.000
 G13  C11   C9   C8    112.66  3.000
 G13  C12   C9   C8    109.40  3.000
 G13  H12B  C12  H12A  107.62  3.000
 G13  H12B  C12  H12   107.09  3.000
 G13  H12A  C12  H12   108.21  3.000
 G13  H12B  C12  C9    109.80  3.000
 G13  H12A  C12  C9    111.65  3.000
 G13  H12   C12  C9    112.27  3.000
 G13  H11B  C11  H11A  107.85  3.000
 G13  H11B  C11  H11   107.31  3.000
 G13  H11A  C11  H11   106.91  3.000
 G13  H11B  C11  C9    112.44  3.000
 G13  H11A  C11  C9    112.65  3.000
 G13  H11   C11  C9    109.39  3.000
 G13  H10B  C10  H10A  107.83  3.000
 G13  H10B  C10  H10   107.49  3.000
 G13  H10A  C10  H10   107.88  3.000
 G13  H10B  C10  C9    111.95  3.000
 G13  H10A  C10  C9    111.72  3.000
 G13  H10   C10  C9    109.79  3.000
 G13  HN7   N7   C5    118.24  3.000
 G13  HN7   N7   C8    117.67  3.000
 G13  C5    N7   C8    123.95  3.000
 G13  C3    C5   O6    121.08  3.000
 G13  C3    C5   N7    115.04  3.000
 G13  O6    C5   N7    123.87  3.000
 G13  H3    C3   N2    107.66  3.000
 G13  H3    C3   C4    108.35  3.000
 G13  N2    C3   C4    110.48  3.000
 G13  H3    C3   C5    108.93  3.000
 G13  N2    C3   C5    112.85  3.000
 G13  C4    C3   C5    108.46  3.000
 G13  H4B   C4   H4A   107.95  3.000
 G13  H4B   C4   H4    108.12  3.000
 G13  H4A   C4   H4    108.27  3.000
 G13  H4B   C4   C3    111.20  3.000
 G13  H4A   C4   C3    111.07  3.000
 G13  H4    C4   C3    110.12  3.000
 G13  HN2   N2   C1    109.54  3.000
 G13  HN2   N2   C3    109.08  3.000
 G13  C1    N2   C3    113.98  3.000
 G13  H1B   C1   H1A   107.36  3.000
 G13  H1B   C1   H1    107.62  3.000
 G13  H1A   C1   H1    107.46  3.000
 G13  H1B   C1   N2    109.85  3.000
 G13  H1A   C1   N2    109.39  3.000
 G13  H1    C1   N2    114.88  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
 G13  CONST_01  C29   C28  C27  C26     0.00   0.0  0
 G13  CONST_02  C29   C30  C31  C26     0.00   0.0  0
 G13  CONST_03  C32   C30  C31  C26   180.00   0.0  0
 G13  CONST_04  C34   C35  C31  C26   180.00   0.0  0
 G13  CONST_05  C30   C31  C26  C27     0.00   0.0  0
 G13  CONST_06  C35   C31  C26  C27   180.00   0.0  0
 G13  CONST_07  C30   C29  C28  C27     0.00   0.0  0
 G13  CONST_08  C31   C26  C27  C28     0.00   0.0  0
 G13  CONST_09  C32   C30  C29  C28   180.00   0.0  0
 G13  CONST_10  C31   C30  C29  C28     0.00   0.0  0
 G13  CONST_11  C33   C32  C30  C29   180.00   0.0  0
 G13  CONST_12  C35   C31  C30  C29   180.00   0.0  0
 G13  CONST_13  C34   C33  C32  C30     0.00   0.0  0
 G13  CONST_14  C34   C35  C31  C30     0.00   0.0  0
 G13  CONST_15  C35   C31  C30  C32     0.00   0.0  0
 G13  CONST_16  C35   C34  C33  C32     0.00   0.0  0
 G13  CONST_17  C33   C32  C30  C31     0.00   0.0  0
 G13  CONST_18  C33   C34  C35  C31     0.00   0.0  0
 G13  CONST_19  C28   C27  C26  C24   180.00   0.0  0
 G13  CONST_20  C30   C31  C26  C24   180.00   0.0  0
 G13  CONST_21  C35   C31  C26  C24     0.00   0.0  0
 G13  CONST_22  H28   C28  C27  C26   180.00   0.0  0
 G13  CONST_23  H35   C35  C31  C26     0.00   0.0  0
 G13  CONST_24  H29   C29  C28  C27   180.00   0.0  0
 G13  CONST_25  H27   C27  C28  C29   180.00   0.0  0
 G13  CONST_26  H32   C32  C30  C29     0.00   0.0  0
 G13  CONST_27  H33   C33  C32  C30   180.00   0.0  0
 G13  CONST_28  H34   C34  C33  C32   180.00   0.0  0
 G13  CONST_29  C20   N23  C24  C26   180.00   0.0  0
 G13  CONST_30  O14   C13  N15  C16     0.00   0.0  0
 G13  CONST_31  C8    C13  N15  C16   180.00   0.0  0
 G13  CONST_32  O14   C13  N15  C19   180.00   0.0  0
 G13  CONST_33  C8    C13  N15  C19     0.00   0.0  0
 G13  CONST_34  C20   N23  C24  O25     0.00   0.0  0
 G13  CONST_35  HN23  N23  C24  C26     0.00   0.0  0
 G13  CONST_36  O6    C5   N7   C8      0.00   0.0  0
 G13  CONST_37  C3    C5   N7   C8    180.00   0.0  0
 G13  CONST_38  HN7   N7   C5   O6    180.00   0.0  0
 G13  Var_01    C17   C22  C21  C20    29.25  30.0  1
 G13  Var_02    C18   C19  N15  C16    23.37  30.0  1
 G13  Var_03    N15   C19  C18  C17   -35.05  30.0  1
 G13  Var_04    C27   C26  C24  O25   128.58  30.0  2
 G13  Var_05    H12   C12  C9   C8    -63.13  30.0  3
 G13  Var_06    H11   C11  C9   C8   -173.83  30.0  3
 G13  Var_07    H10   C10  C9   C8   -170.68  30.0  3
 G13  Var_08    H1    C1   N2   C3     56.71  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
 G13  chir_01  C20  N23  C16  C21  positiv
 G13  chir_02  C16  N15  C17  C20  negativ
 G13  chir_03  C17  C16  C22  C18  positiv
 G13  chir_04  C8   N7   C13  C9   positiv
 G13  chir_05  C3   N2   C5   C4   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
 G13  plan-1  C24   0.020
 G13  plan-1  C26   0.020
 G13  plan-1  C27   0.020
 G13  plan-1  C28   0.020
 G13  plan-1  C29   0.020
 G13  plan-1  C30   0.020
 G13  plan-1  C32   0.020
 G13  plan-1  C31   0.020
 G13  plan-1  C35   0.020
 G13  plan-1  C34   0.020
 G13  plan-1  C33   0.020
 G13  plan-1  H27   0.020
 G13  plan-1  H28   0.020
 G13  plan-1  H29   0.020
 G13  plan-1  H32   0.020
 G13  plan-1  H35   0.020
 G13  plan-1  H34   0.020
 G13  plan-1  H33   0.020
 G13  plan-2  C16   0.020
 G13  plan-2  C19   0.020
 G13  plan-2  N15   0.020
 G13  plan-2  C13   0.020
 G13  plan-2  O14   0.020
 G13  plan-2  C8    0.020
 G13  plan-3  C8    0.020
 G13  plan-3  N7    0.020
 G13  plan-3  C5    0.020
 G13  plan-3  O6    0.020
 G13  plan-3  C3    0.020
 G13  plan-3  HN7   0.020
 G13  plan-4  O25   0.020
 G13  plan-4  C24   0.020
 G13  plan-4  C26   0.020
 G13  plan-4  N23   0.020
 G13  plan-4  C20   0.020
 G13  plan-4  HN23  0.020

