# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 13:26:30 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: methyl (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC
#
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
 C47  C47  'methyl (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate'  ligand  78  35  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C47
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
 C47  C1    C  CH3   0  -0.426  16.0676  44.3896  70.6556
 C47  O2    O  O2    0  -0.450  15.4192  45.6403  70.8933
 C47  C3    C  C     0   0.622  14.1021  45.6388  71.0193
 C47  O4    O  O     0  -0.441  13.4213  44.6497  70.9169
 C47  C5    C  CH1   0  -0.449  13.5953  47.0301  71.3357
 C47  C6    C  CH2   0  -0.489  13.8686  47.3974  72.8021
 C47  C7    C  CR6   0   0.084  13.4863  48.8363  72.9437
 C47  C8    C  CR16  0  -0.344  14.3201  49.7861  73.5205
 C47  C9    C  CR16  0  -0.251  13.9626  51.1258  73.5351
 C47  C10   C  CR16  0  -0.276  12.7757  51.5231  72.9323
 C47  C11   C  CR16  0  -0.269  11.9426  50.5883  72.3379
 C47  C12   C  CR6   0   0.337  12.2852  49.2387  72.3608
 C47  N13   N  NT    0  -0.591  11.4661  48.2462  71.7714
 C47  C14   C  CH2   0  -0.253  12.1028  47.1389  71.0457
 C47  C15   C  C     0   0.531  10.1154  48.2548  72.0184
 C47  O16   O  O     0  -0.465   9.6273  49.0132  72.8393
 C47  C17   C  CH2   0  -0.577   9.2258  47.3267  71.2194
 C47  C18   C  CT    0  -0.093   8.4952  48.0342  70.0501
 C47  C19   C  CH3   0  -0.654   9.4969  48.7725  69.1582
 C47  C20   C  CH3   0  -0.644   7.4669  49.0430  70.5654
 C47  C21   C  CH2   0  -0.429   7.7902  46.9825  69.1680
 C47  C22   C  CH1   0  -0.099   6.7921  46.0197  69.8447
 C47  N23   N  NH2   0  -0.795   7.3742  44.7954  70.3751
 C47  C24   C  CH1   0   0.024   5.6640  45.6581  68.8657
 C47  O25   O  OH1   0  -0.675   6.1586  44.9073  67.7695
 C47  C26   C  CH2   0  -0.422   4.5583  44.8560  69.5353
 C47  C27   C  CH1   0  -0.371   3.4448  44.3698  68.5974
 C47  C28   C  CH3   0  -0.652   2.3622  43.6438  69.3871
 C47  C29   C  C     0   0.544   2.8591  45.5464  67.8342
 C47  O30   O  O     0  -0.503   2.0592  46.3182  68.3481
 C47  N31   N  NH1   0  -0.620   3.2902  45.6715  66.5671
 C47  C32   C  CH2   0  -0.284   3.0043  46.8120  65.7265
 C47  C33   C  CH2   0  -0.434   4.0550  47.9123  65.8464
 C47  C34   C  CH2   0  -0.432   3.8272  49.0663  64.8742
 C47  C35   C  CH3   0  -0.668   2.5453  49.8471  65.1366
 C47  H1C1  H  HCH3  0   0.254  17.1280  44.6130  70.5885
 C47  H1C2  H  HCH3  0   0.242  15.8964  43.6912  71.4741
 C47  H1C3  H  HCH3  0   0.242  15.7328  43.9400  69.7214
 C47  H5    H  HCH1  0   0.301  14.1537  47.7317  70.7104
 C47  H6C1  H  HCH2  0   0.268  13.2743  46.7550  73.4602
 C47  H6C2  H  HCH2  0   0.279  14.9170  47.2533  73.0614
 C47  H141  H  HCH2  0   0.268  11.9518  47.2532  69.9702
 C47  H142  H  HCH2  0   0.259  11.6332  46.2076  71.3527
 C47  H8    H  HCR6  0   0.253  15.2599  49.4695  73.9568
 C47  H9    H  HCR6  0   0.255  14.6145  51.8575  73.9940
 C47  H10   H  HCR6  0   0.257  12.4987  52.5691  72.9130
 C47  H11   H  HCR6  0   0.259  11.0345  50.9181  71.8535
 C47  H171  H  HCH2  0   0.260   9.7658  46.4697  70.8195
 C47  H172  H  HCH2  0   0.270   8.4868  46.9376  71.9233
 C47  H191  H  HCH3  0   0.237   8.9808  49.2185  68.3058
 C47  H192  H  HCH3  0   0.231  10.0035  49.5822  69.6874
 C47  H193  H  HCH3  0   0.230  10.2590  48.0989  68.7613
 C47  H201  H  HCH3  0   0.238   7.9359  49.8470  71.1306
 C47  H202  H  HCH3  0   0.222   6.9365  49.4947  69.7244
 C47  H203  H  HCH3  0   0.227   6.7243  48.5797  71.2171
 C47  H211  H  HCH2  0   0.221   7.2739  47.5539  68.3853
 C47  H212  H  HCH2  0   0.231   8.5544  46.3890  68.6521
 C47  H22   H  HCH1  0   0.229   6.3078  46.5354  70.6811
 C47  H231  H  HNH2  0   0.335   7.8974  44.3227  69.6485
 C47  H232  H  HNH2  0   0.355   8.0322  44.9978  71.1135
 C47  H24   H  HCH1  0   0.212   5.2370  46.6084  68.5111
 C47  H25   H  HOH1  0   0.453   6.7188  45.4753  67.2318
 C47  H261  H  HCH2  0   0.241   4.9916  43.9866  70.0339
 C47  H262  H  HCH2  0   0.226   4.1219  45.4801  70.3209
 C47  H27   H  HCH1  0   0.249   3.8829  43.6635  67.8880
 C47  H281  H  HCH3  0   0.233   1.5864  43.2441  68.7326
 C47  H282  H  HCH3  0   0.230   2.7946  42.8063  69.9359
 C47  H283  H  HCH3  0   0.224   1.8865  44.3071  70.1090
 C47  H31   H  HNH1  0   0.391   4.0375  45.0625  66.2726
 C47  H321  H  HCH2  0   0.238   2.9507  46.4634  64.6924
 C47  H322  H  HCH2  0   0.240   2.0161  47.1883  65.9859
 C47  H331  H  HCH2  0   0.220   4.0629  48.2895  66.8742
 C47  H332  H  HCH2  0   0.223   5.0430  47.4778  65.6650
 C47  H341  H  HCH2  0   0.228   4.6804  49.7462  64.9329
 C47  H342  H  HCH2  0   0.215   3.8198  48.6783  63.8506
 C47  H351  H  HCH3  0   0.218   2.5359  50.2547  66.1494
 C47  H352  H  HCH3  0   0.230   2.4449  50.6827  64.4432
 C47  H353  H  HCH3  0   0.222   1.6560  49.2248  65.0259

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
 C47  C1   O2    single    1.429  0.020  1.429
 C47  O2   C3    single    1.323  0.020  1.323
 C47  C3   O4    double    1.205  0.020  1.205
 C47  C3   C5    single    1.514  0.020  1.514
 C47  C5   C6    single    1.536  0.020  1.536
 C47  C5   C14   single    1.524  0.020  1.524
 C47  C6   C7    single    1.496  0.020  1.496
 C47  C7   C8    aromatic  1.389  0.020  1.389
 C47  C7   C12   aromatic  1.394  0.020  1.394
 C47  C8   C9    aromatic  1.387  0.020  1.387
 C47  C9   C10   aromatic  1.389  0.020  1.389
 C47  C10  C11   aromatic  1.386  0.020  1.386
 C47  C11  C12   aromatic  1.393  0.020  1.393
 C47  C12  N13   single    1.415  0.020  1.415
 C47  N13  C14   single    1.469  0.020  1.469
 C47  N13  C15   single    1.373  0.020  1.373
 C47  C15  O16   double    1.220  0.020  1.220
 C47  C15  C17   single    1.514  0.020  1.514
 C47  C17  C18   single    1.550  0.020  1.550
 C47  C18  C19   single    1.531  0.020  1.531
 C47  C18  C20   single    1.530  0.020  1.530
 C47  C18  C21   single    1.543  0.020  1.543
 C47  C21  C22   single    1.543  0.020  1.543
 C47  C22  N23   single    1.456  0.020  1.456
 C47  C22  C24   single    1.537  0.020  1.537
 C47  C24  O25   single    1.418  0.020  1.418
 C47  C24  C26   single    1.521  0.020  1.521
 C47  C26  C27   single    1.535  0.020  1.535
 C47  C27  C28   single    1.524  0.020  1.524
 C47  C27  C29   single    1.520  0.020  1.520
 C47  C29  O30   double    1.225  0.020  1.225
 C47  C29  N31   single    1.344  0.020  1.344
 C47  N31  C32   single    1.445  0.020  1.445
 C47  C32  C33   single    1.526  0.020  1.526
 C47  C33  C34   single    1.526  0.020  1.526
 C47  C34  C35   single    1.524  0.020  1.524
 C47  C1   H1C1  single    0.970  0.020  1.090
 C47  C1   H1C2  single    0.970  0.020  1.090
 C47  C1   H1C3  single    0.970  0.020  1.090
 C47  C5   H5    single    0.970  0.020  1.090
 C47  C6   H6C1  single    0.970  0.020  1.090
 C47  C6   H6C2  single    0.970  0.020  1.090
 C47  C14  H141  single    0.970  0.020  1.090
 C47  C14  H142  single    0.970  0.020  1.090
 C47  C8   H8    single    0.930  0.020  1.080
 C47  C9   H9    single    0.930  0.020  1.080
 C47  C10  H10   single    0.930  0.020  1.080
 C47  C11  H11   single    0.930  0.020  1.080
 C47  C17  H171  single    0.970  0.020  1.090
 C47  C17  H172  single    0.970  0.020  1.090
 C47  C19  H191  single    0.970  0.020  1.090
 C47  C19  H192  single    0.970  0.020  1.090
 C47  C19  H193  single    0.970  0.020  1.090
 C47  C20  H201  single    0.970  0.020  1.090
 C47  C20  H202  single    0.970  0.020  1.090
 C47  C20  H203  single    0.970  0.020  1.090
 C47  C21  H211  single    0.970  0.020  1.090
 C47  C21  H212  single    0.970  0.020  1.090
 C47  C22  H22   single    0.970  0.020  1.090
 C47  N23  H231  single    0.890  0.020  1.040
 C47  N23  H232  single    0.890  0.020  1.040
 C47  C24  H24   single    0.970  0.020  1.090
 C47  O25  H25   single    0.850  0.020  0.980
 C47  C26  H261  single    0.970  0.020  1.090
 C47  C26  H262  single    0.970  0.020  1.090
 C47  C27  H27   single    0.970  0.020  1.090
 C47  C28  H281  single    0.970  0.020  1.090
 C47  C28  H282  single    0.970  0.020  1.090
 C47  C28  H283  single    0.970  0.020  1.090
 C47  N31  H31   single    0.860  0.020  1.020
 C47  C32  H321  single    0.970  0.020  1.090
 C47  C32  H322  single    0.970  0.020  1.090
 C47  C33  H331  single    0.970  0.020  1.090
 C47  C33  H332  single    0.970  0.020  1.090
 C47  C34  H341  single    0.970  0.020  1.090
 C47  C34  H342  single    0.970  0.020  1.090
 C47  C35  H351  single    0.970  0.020  1.090
 C47  C35  H352  single    0.970  0.020  1.090
 C47  C35  H353  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
 C47  H1C3  C1   H1C2  109.35  3.000
 C47  H1C3  C1   H1C1  109.39  3.000
 C47  H1C2  C1   H1C1  109.38  3.000
 C47  H1C3  C1   O2    111.37  3.000
 C47  H1C2  C1   O2    111.40  3.000
 C47  H1C1  C1   O2    105.87  3.000
 C47  C3    O2   C1    117.82  3.000
 C47  C5    C3   O4    125.65  3.000
 C47  C5    C3   O2    110.61  3.000
 C47  O4    C3   O2    123.73  3.000
 C47  H5    C5   C14   110.21  3.000
 C47  H5    C5   C6    107.56  3.000
 C47  C14   C5   C6    109.80  3.000
 C47  H5    C5   C3    107.41  3.000
 C47  C14   C5   C3    110.70  3.000
 C47  C6    C5   C3    111.07  3.000
 C47  H6C2  C6   H6C1  107.55  3.000
 C47  H6C2  C6   C7    110.53  3.000
 C47  H6C1  C6   C7    111.64  3.000
 C47  H6C2  C6   C5    111.51  3.000
 C47  H6C1  C6   C5    109.69  3.000
 C47  C7    C6   C5    105.96  3.000
 C47  C12   C7   C8    119.55  3.000
 C47  C12   C7   C6    117.27  3.000
 C47  C8    C7   C6    122.94  3.000
 C47  H8    C8   C9    120.12  3.000
 C47  H8    C8   C7    119.21  3.000
 C47  C9    C8   C7    120.67  3.000
 C47  H9    C9   C10   120.35  3.000
 C47  H9    C9   C8    120.16  3.000
 C47  C10   C9   C8    119.48  3.000
 C47  H10   C10  C11   119.36  3.000
 C47  H10   C10  C9    120.19  3.000
 C47  C11   C10  C9    120.44  3.000
 C47  H11   C11  C12   120.65  3.000
 C47  H11   C11  C10   119.43  3.000
 C47  C12   C11  C10   119.91  3.000
 C47  N13   C12  C11   122.03  3.000
 C47  N13   C12  C7    118.05  3.000
 C47  C11   C12  C7    119.90  3.000
 C47  C15   N13  C14   121.32  3.000
 C47  C15   N13  C12   119.34  3.000
 C47  C14   N13  C12   118.91  3.000
 C47  H142  C14  H141  107.94  3.000
 C47  H142  C14  N13   108.60  3.000
 C47  H141  C14  N13   110.35  3.000
 C47  H142  C14  C5    107.94  3.000
 C47  H141  C14  C5    109.29  3.000
 C47  N13   C14  C5    112.59  3.000
 C47  C17   C15  O16   120.10  3.000
 C47  C17   C15  N13   118.64  3.000
 C47  O16   C15  N13   121.24  3.000
 C47  H172  C17  H171  106.97  3.000
 C47  H172  C17  C18   109.26  3.000
 C47  H171  C17  C18   108.42  3.000
 C47  H172  C17  C15   106.01  3.000
 C47  H171  C17  C15   112.65  3.000
 C47  C18   C17  C15   113.29  3.000
 C47  C21   C18  C20   109.56  3.000
 C47  C21   C18  C19   107.13  3.000
 C47  C20   C18  C19   108.54  3.000
 C47  C21   C18  C17   109.61  3.000
 C47  C20   C18  C17   111.34  3.000
 C47  C19   C18  C17   110.56  3.000
 C47  H193  C19  H192  108.05  3.000
 C47  H193  C19  H191  107.35  3.000
 C47  H192  C19  H191  107.15  3.000
 C47  H193  C19  C18   111.77  3.000
 C47  H192  C19  C18   112.26  3.000
 C47  H191  C19  C18   110.03  3.000
 C47  H203  C20  H202  107.76  3.000
 C47  H203  C20  H201  107.25  3.000
 C47  H202  C20  H201  107.67  3.000
 C47  H203  C20  C18   112.24  3.000
 C47  H202  C20  C18   109.87  3.000
 C47  H201  C20  C18   111.85  3.000
 C47  H212  C21  H211  105.90  3.000
 C47  H212  C21  C22   108.63  3.000
 C47  H211  C21  C22   109.46  3.000
 C47  H212  C21  C18   108.63  3.000
 C47  H211  C21  C18   105.52  3.000
 C47  C22   C21  C18   118.04  3.000
 C47  H22   C22  C24   105.82  3.000
 C47  H22   C22  N23   107.13  3.000
 C47  C24   C22  N23   109.13  3.000
 C47  H22   C22  C21   109.09  3.000
 C47  C24   C22  C21   110.02  3.000
 C47  N23   C22  C21   115.21  3.000
 C47  H232  N23  H231  106.37  3.000
 C47  H232  N23  C22   111.01  3.000
 C47  H231  N23  C22   109.74  3.000
 C47  H24   C24  C26   108.37  3.000
 C47  H24   C24  O25   110.09  3.000
 C47  C26   C24  O25   108.34  3.000
 C47  H24   C24  C22   106.67  3.000
 C47  C26   C24  C22   112.16  3.000
 C47  O25   C24  C22   111.16  3.000
 C47  H25   O25  C24   108.82  3.000
 C47  H262  C26  H261  106.53  3.000
 C47  H262  C26  C27   109.27  3.000
 C47  H261  C26  C27   108.34  3.000
 C47  H262  C26  C24   107.77  3.000
 C47  H261  C26  C24   109.42  3.000
 C47  C27   C26  C24   115.17  3.000
 C47  H27   C27  C29   109.20  3.000
 C47  H27   C27  C28   108.26  3.000
 C47  C29   C27  C28   110.80  3.000
 C47  H27   C27  C26   108.09  3.000
 C47  C29   C27  C26   109.95  3.000
 C47  C28   C27  C26   110.47  3.000
 C47  H283  C28  H282  107.88  3.000
 C47  H283  C28  H281  108.06  3.000
 C47  H282  C28  H281  107.61  3.000
 C47  H283  C28  C27   111.31  3.000
 C47  H282  C28  C27   110.18  3.000
 C47  H281  C28  C27   111.65  3.000
 C47  N31   C29  O30   123.12  3.000
 C47  N31   C29  C27   114.95  3.000
 C47  O30   C29  C27   121.94  3.000
 C47  H31   N31  C32   116.97  3.000
 C47  H31   N31  C29   117.19  3.000
 C47  C32   N31  C29   123.93  3.000
 C47  H322  C32  H321  106.94  3.000
 C47  H322  C32  C33   110.91  3.000
 C47  H321  C32  C33   109.77  3.000
 C47  H322  C32  N31   108.28  3.000
 C47  H321  C32  N31   107.96  3.000
 C47  C33   C32  N31   112.77  3.000
 C47  H332  C33  H331  106.62  3.000
 C47  H332  C33  C34   109.23  3.000
 C47  H331  C33  C34   109.79  3.000
 C47  H332  C33  C32   108.80  3.000
 C47  H331  C33  C32   109.09  3.000
 C47  C34   C33  C32   113.10  3.000
 C47  H342  C34  H341  106.03  3.000
 C47  H342  C34  C35   109.69  3.000
 C47  H341  C34  C35   109.20  3.000
 C47  H342  C34  C33   109.19  3.000
 C47  H341  C34  C33   108.65  3.000
 C47  C35   C34  C33   113.79  3.000
 C47  H353  C35  H352  107.30  3.000
 C47  H353  C35  H351  107.46  3.000
 C47  H352  C35  H351  107.63  3.000
 C47  H353  C35  C34   112.09  3.000
 C47  H352  C35  C34   111.14  3.000
 C47  H351  C35  C34   111.00  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
 C47  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 C47  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 C47  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 C47  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 C47  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 C47  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 C47  CONST_07  H8    C8   C7   C6      0.00   0.0  0
 C47  CONST_08  H9    C9   C8   C7    180.00   0.0  0
 C47  CONST_09  H11   C11  C12  C7    180.00   0.0  0
 C47  CONST_10  H10   C10  C9   C8    180.00   0.0  0
 C47  CONST_11  O16   C15  N13  C12     0.00   0.0  0
 C47  CONST_12  C17   C15  N13  C12   180.00   0.0  0
 C47  CONST_15  C32   N31  C29  C27   180.00   0.0  0
 C47  CONST_16  C32   N31  C29  O30     0.00   0.0  0
 C47  CONST_17  H31   N31  C29  C27     0.00   0.0  0
 C47  Var_01    C8    C7   C6   C5   -129.85  30.0  1
 C47  Var_02    C12   N13  C14  C5     14.76  30.0  1
 C47  Var_03    C14   N13  C12  C7    -37.66  30.0  1
 C47  Var_04    C5    C3   O2   C1    177.11  30.0  3
 C47  Var_05    C18   C17  C15  N13  -100.10  30.0  3
 C47  Var_06    C19   C18  C17  C15    53.50  30.0  3
 C47  Var_07    C22   C21  C18  C17    55.70  30.0  3
 C47  Var_08    C33   C32  N31  C29    89.84  30.0  3
 C47  Var_09    C34   C33  C32  N31   174.98  30.0  3
 C47  Var_10    C35   C34  C33  C32    65.09  30.0  3
 C47  Var_11    H1C1  C1   O2   C3   -179.83  30.0  3
 C47  Var_12    H191  C19  C18  C17   176.70  30.0  3
 C47  Var_13    H201  C20  C18  C17    62.96  30.0  3
 C47  Var_14    H351  C35  C34  C33    58.06  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
 C47  chir_01  C5   C3   C6   C14  positiv
 C47  chir_02  C22  C21  N23  C24  positiv
 C47  chir_03  C24  O25  C22  C26  positiv
 C47  chir_04  C27  C26  C28  C29  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
 C47  plan-1  C12  0.020
 C47  plan-1  N13  0.020
 C47  plan-1  C14  0.020
 C47  plan-1  C15  0.020
 C47  plan-1  O16  0.020
 C47  plan-1  C17  0.020
 C47  plan-2  C6   0.020
 C47  plan-2  C7   0.020
 C47  plan-2  C8   0.020
 C47  plan-2  C9   0.020
 C47  plan-2  C10  0.020
 C47  plan-2  C11  0.020
 C47  plan-2  C12  0.020
 C47  plan-2  N13  0.020
 C47  plan-2  H8   0.020
 C47  plan-2  H9   0.020
 C47  plan-2  H10  0.020
 C47  plan-2  H11  0.020
 C47  plan-3  C27  0.020
 C47  plan-3  C29  0.020
 C47  plan-3  O30  0.020
 C47  plan-3  N31  0.020
 C47  plan-3  C32  0.020
 C47  plan-3  H31  0.020
 C47  plan-4  O2   0.020
 C47  plan-4  C3   0.020
 C47  plan-4  O4   0.020
 C47  plan-4  C5   0.020

