# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:13:28 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
#
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
 687  687  Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphono-L-tyrosinamide  ligand  77  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_687
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
 687  O76   O  O     0  -0.374  14.4523  27.0743  18.1009
 687  C1    C  CR16  0  -0.291  19.4396  26.1734  18.6601
 687  C2    C  CR16  0  -0.293  18.8149  27.1941  17.9566
 687  C3    C  CR6   0   0.295  17.4353  27.2792  17.9624
 687  C4    C  CR6   0  -0.049  16.6653  26.2640  18.5395
 687  C5    C  CR16  0  -0.315  17.3190  25.2475  19.2262
 687  C6    C  CR6   0   0.127  18.6995  25.2304  19.3631
 687  P7    P  P     0   1.460  16.6333  29.6793  18.4314
 687  O8    O  O     0  -0.692  15.5864  30.5586  17.8854
 687  O9    O  OH1   0  -0.740  18.0990  30.3120  18.5533
 687  O10   O  OH1   0  -0.782  16.3739  29.1406  19.8778
 687  C11   C  CH2   0  -0.518  19.3415  24.3854  20.4153
 687  C12   C  CH1   0  -0.228  19.1865  25.1135  21.7797
 687  C13   C  C     0   0.578  19.9010  24.3059  22.8567
 687  N14   N  NH1   0  -0.646  19.2126  23.2499  23.3087
 687  N15   N  NH1   0  -0.610  19.7448  26.4416  21.7490
 687  C16   C  C     0   0.591  19.0778  27.5581  21.4484
 687  C17   C  CH3   0  -0.780  19.8919  28.8175  21.3931
 687  O18   O  O     0  -0.528  17.8600  27.5637  21.2299
 687  O19   O  O     0  -0.478  21.0219  24.5965  23.2414
 687  C20   C  CH1   0  -0.160  19.8374  22.2205  24.0987
 687  C21   C  CH2   0  -0.478  18.7788  21.2025  24.5469
 687  C22   C  CH2   0  -0.441  19.1573  20.4430  25.8120
 687  C23   C  CH2   0  -0.431  20.4382  19.6241  25.7187
 687  C24   C  CH2   0  -0.340  21.6674  20.4524  25.3566
 687  N25   N  NT    0  -0.442  21.7932  20.7503  23.9342
 687  C26   C  C     0   0.568  20.9264  21.5321  23.2633
 687  C27   C  CH2   0  -0.425  22.7910  19.9841  23.1997
 687  C28   C  CR6   0   0.118  22.3972  18.5376  23.0459
 687  O29   O  O     0  -0.490  20.9597  21.6828  22.0511
 687  C53   C  CR16  0  -0.290  23.0655  17.5400  23.7445
 687  C54   C  CR16  0  -0.298  22.6743  16.2122  23.6452
 687  C55   C  CR6   0   0.078  21.5980  15.8422  22.8413
 687  C56   C  CR16  0  -0.297  20.9323  16.8474  22.1342
 687  C57   C  CR16  0  -0.278  21.3255  18.1704  22.2337
 687  C62   C  CR6   0   0.091  21.1721  14.4321  22.7396
 687  C63   C  CR16  0  -0.312  19.8203  14.0998  22.6287
 687  C64   C  CR16  0  -0.239  19.4180  12.7754  22.5373
 687  C65   C  CR16  0  -0.267  20.3602  11.7553  22.5552
 687  C66   C  CR16  0  -0.240  21.7080  12.0726  22.6645
 687  C67   C  CR16  0  -0.312  22.1095  13.3973  22.7550
 687  C75   C  C1    0   0.124  15.1940  26.2343  18.5504
 687  H1    H  HCR6  0   0.274  20.5214  26.1551  18.7089
 687  H2    H  HCR6  0   0.281  19.4036  27.9546  17.4611
 687  H5    H  HCR6  0   0.270  16.7219  24.4921  19.7276
 687  H9    H  HOH1  0   0.498  18.4081  30.7685  17.7590
 687  H10   H  HOH1  0   0.503  17.0429  28.5762  20.3928
 687  H111  H  HCH2  0   0.273  18.8727  23.4030  20.4852
 687  H112  H  HCH2  0   0.273  20.4013  24.2263  20.2087
 687  H12   H  HCH1  0   0.304  18.1243  25.1873  22.0195
 687  H14   H  HNH1  0   0.409  18.3175  23.0418  22.8934
 687  H15   H  HNH1  0   0.410  20.7349  26.5129  21.9338
 687  H171  H  HCH3  0   0.274  19.8506  29.2266  20.3837
 687  H172  H  HCH3  0   0.277  19.4585  29.5602  22.0622
 687  H173  H  HCH3  0   0.261  20.9349  28.6671  21.6612
 687  H20   H  HCH1  0   0.279  20.2802  22.6863  24.9842
 687  H211  H  HCH2  0   0.262  17.8517  21.7464  24.7421
 687  H212  H  HCH2  0   0.247  18.5673  20.5061  23.7298
 687  H221  H  HCH2  0   0.228  19.2559  21.1609  26.6325
 687  H222  H  HCH2  0   0.246  18.3289  19.7838  26.0786
 687  H231  H  HCH2  0   0.243  20.6201  19.1550  26.6883
 687  H232  H  HCH2  0   0.238  20.3271  18.8128  24.9946
 687  H241  H  HCH2  0   0.258  21.6855  21.3784  25.9387
 687  H242  H  HCH2  0   0.273  22.5690  19.9123  25.6417
 687  H271  H  HCH2  0   0.279  22.9432  20.4491  22.2278
 687  H272  H  HCH2  0   0.273  23.7362  20.0530  23.7417
 687  H53   H  HCR6  0   0.254  23.9014  17.7983  24.3844
 687  H54   H  HCR6  0   0.254  23.2017  15.4634  24.2231
 687  H56   H  HCR6  0   0.254  20.1058  16.5925  21.4821
 687  H57   H  HCR6  0   0.254  20.7934  18.9233  21.6653
 687  H63   H  HCR6  0   0.254  19.0712  14.8817  22.6344
 687  H64   H  HCR6  0   0.257  18.3641  12.5412  22.4593
 687  H65   H  HCR6  0   0.257  20.0476  10.7217  22.4841
 687  H66   H  HCR6  0   0.258  22.4520  11.2868  22.6725
 687  H67   H  HCR6  0   0.254  23.1661  13.6267  22.8195
 687  H75   H  H     0   0.201  14.7879  25.3271  19.0339
 687  O30   O  O2    0  -0.598  16.8264  28.3903  17.4458

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
 687  O76  C75   double    1.207  0.020  1.207
 687  C1   C2    aromatic  1.388  0.020  1.388
 687  C1   C6    aromatic  1.390  0.020  1.390
 687  C1   H1    single    0.930  0.020  1.080
 687  C2   C3    aromatic  1.382  0.020  1.382
 687  C2   H2    single    0.930  0.020  1.080
 687  C3   C4    aromatic  1.399  0.020  1.399
 687  C3   O30   single    1.368  0.020  1.368
 687  C4   C5    aromatic  1.390  0.020  1.390
 687  C4   C75   single    1.472  0.020  1.472
 687  C5   C6    aromatic  1.387  0.020  1.387
 687  C5   H5    single    0.930  0.020  1.080
 687  C6   C11   single    1.494  0.020  1.494
 687  P7   O8    double    1.472  0.020  1.472
 687  P7   O9    single    1.601  0.020  1.601
 687  P7   O10   single    1.565  0.020  1.565
 687  P7   O30   single    1.634  0.020  1.634
 687  O9   H9    single    0.850  0.020  0.980
 687  O10  H10   single    0.850  0.020  0.980
 687  C11  C12   single    1.554  0.020  1.554
 687  C11  H111  single    0.970  0.020  1.090
 687  C11  H112  single    0.970  0.020  1.090
 687  C12  C13   single    1.524  0.020  1.524
 687  C12  N15   single    1.441  0.020  1.441
 687  C12  H12   single    0.970  0.020  1.090
 687  C13  N14   single    1.339  0.020  1.339
 687  C13  O19   double    1.220  0.020  1.220
 687  N14  C20   single    1.440  0.020  1.440
 687  N14  H14   single    0.860  0.020  1.020
 687  N15  C16   single    1.335  0.020  1.335
 687  N15  H15   single    0.860  0.020  1.020
 687  C16  C17   single    1.501  0.020  1.501
 687  C16  O18   double    1.237  0.020  1.237
 687  C17  H171  single    0.970  0.020  1.090
 687  C17  H172  single    0.970  0.020  1.090
 687  C17  H173  single    0.970  0.020  1.090
 687  C20  C21   single    1.536  0.020  1.536
 687  C20  C26   single    1.536  0.020  1.536
 687  C20  H20   single    0.970  0.020  1.090
 687  C21  C22   single    1.523  0.020  1.523
 687  C21  H211  single    0.970  0.020  1.090
 687  C21  H212  single    0.970  0.020  1.090
 687  C22  C23   single    1.523  0.020  1.523
 687  C22  H221  single    0.970  0.020  1.090
 687  C22  H222  single    0.970  0.020  1.090
 687  C23  C24   single    1.526  0.020  1.526
 687  C23  H231  single    0.970  0.020  1.090
 687  C23  H232  single    0.970  0.020  1.090
 687  C24  N25   single    1.459  0.020  1.459
 687  C24  H241  single    0.970  0.020  1.090
 687  C24  H242  single    0.970  0.020  1.090
 687  N25  C26   single    1.346  0.020  1.346
 687  N25  C27   single    1.457  0.020  1.457
 687  C26  O29   double    1.222  0.020  1.222
 687  C27  C28   single    1.507  0.020  1.507
 687  C27  H271  single    0.970  0.020  1.090
 687  C27  H272  single    0.970  0.020  1.090
 687  C28  C53   aromatic  1.389  0.020  1.389
 687  C28  C57   aromatic  1.394  0.020  1.394
 687  C53  C54   aromatic  1.388  0.020  1.388
 687  C53  H53   single    0.930  0.020  1.080
 687  C54  C55   aromatic  1.393  0.020  1.393
 687  C54  H54   single    0.930  0.020  1.080
 687  C55  C56   aromatic  1.398  0.020  1.398
 687  C55  C62   single    1.477  0.020  1.477
 687  C56  C57   aromatic  1.384  0.020  1.384
 687  C56  H56   single    0.930  0.020  1.080
 687  C57  H57   single    0.930  0.020  1.080
 687  C62  C63   aromatic  1.396  0.020  1.396
 687  C62  C67   aromatic  1.396  0.020  1.396
 687  C63  C64   aromatic  1.387  0.020  1.387
 687  C63  H63   single    0.930  0.020  1.080
 687  C64  C65   aromatic  1.389  0.020  1.389
 687  C64  H64   single    0.930  0.020  1.080
 687  C65  C66   aromatic  1.389  0.020  1.389
 687  C65  H65   single    0.930  0.020  1.080
 687  C66  C67   aromatic  1.387  0.020  1.387
 687  C66  H66   single    0.930  0.020  1.080
 687  C67  H67   single    0.930  0.020  1.080
 687  C75  H75   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
 687  H1    C1   C6    119.85  3.000
 687  H1    C1   C2    118.99  3.000
 687  C6    C1   C2    121.04  3.000
 687  H2    C2   C3    120.11  3.000
 687  H2    C2   C1    120.27  3.000
 687  C3    C2   C1    119.49  3.000
 687  O30   C3   C4    120.01  3.000
 687  O30   C3   C2    119.51  3.000
 687  C4    C3   C2    120.43  3.000
 687  C75   C4   C5    116.85  3.000
 687  C75   C4   C3    124.61  3.000
 687  C5    C4   C3    118.41  3.000
 687  H5    C5   C6    119.54  3.000
 687  H5    C5   C4    118.58  3.000
 687  C6    C5   C4    121.71  3.000
 687  C11   C6   C5    120.26  3.000
 687  C11   C6   C1    120.74  3.000
 687  C5    C6   C1    118.14  3.000
 687  O30   P7   O10   107.79  3.000
 687  O30   P7   O9    104.45  3.000
 687  O10   P7   O9    102.56  3.000
 687  O30   P7   O8    109.36  3.000
 687  O10   P7   O8    115.50  3.000
 687  O9    P7   O8    116.31  3.000
 687  H9    O9   P7    114.62  3.000
 687  H10   O10  P7    123.41  3.000
 687  H112  C11  H111  107.35  3.000
 687  H112  C11  C12   109.35  3.000
 687  H111  C11  C12   108.83  3.000
 687  H112  C11  C6    111.49  3.000
 687  H111  C11  C6    111.70  3.000
 687  C12   C11  C6    108.08  3.000
 687  H12   C12  N15   108.63  3.000
 687  H12   C12  C13   109.68  3.000
 687  N15   C12  C13   108.77  3.000
 687  H12   C12  C11   108.76  3.000
 687  N15   C12  C11   111.99  3.000
 687  C13   C12  C11   108.99  3.000
 687  O19   C13  N14   123.62  3.000
 687  O19   C13  C12   121.82  3.000
 687  N14   C13  C12   114.54  3.000
 687  H14   N14  C20   117.61  3.000
 687  H14   N14  C13   118.68  3.000
 687  C20   N14  C13   121.72  3.000
 687  H15   N15  C16   118.17  3.000
 687  H15   N15  C12   116.18  3.000
 687  C16   N15  C12   125.60  3.000
 687  O18   C16  C17   121.58  3.000
 687  O18   C16  N15   122.37  3.000
 687  C17   C16  N15   116.05  3.000
 687  H173  C17  H172  108.93  3.000
 687  H173  C17  H171  108.45  3.000
 687  H172  C17  H171  107.33  3.000
 687  H173  C17  C16   113.28  3.000
 687  H172  C17  C16   109.49  3.000
 687  H171  C17  C16   109.19  3.000
 687  H20   C20  C26   110.13  3.000
 687  H20   C20  C21   108.97  3.000
 687  C26   C20  C21   110.52  3.000
 687  H20   C20  N14   108.38  3.000
 687  C26   C20  N14   109.25  3.000
 687  C21   C20  N14   109.57  3.000
 687  H212  C21  H211  106.63  3.000
 687  H212  C21  C22   110.54  3.000
 687  H211  C21  C22   108.10  3.000
 687  H212  C21  C20   109.71  3.000
 687  H211  C21  C20   107.88  3.000
 687  C22   C21  C20   113.68  3.000
 687  H222  C22  H221  106.34  3.000
 687  H222  C22  C23   109.17  3.000
 687  H221  C22  C23   108.83  3.000
 687  H222  C22  C21   108.38  3.000
 687  H221  C22  C21   108.54  3.000
 687  C23   C22  C21   115.22  3.000
 687  H232  C23  H231  106.63  3.000
 687  H232  C23  C24   109.12  3.000
 687  H231  C23  C24   108.04  3.000
 687  H232  C23  C22   110.74  3.000
 687  H231  C23  C22   108.46  3.000
 687  C24   C23  C22   113.59  3.000
 687  H242  C24  H241  105.47  3.000
 687  H242  C24  N25   106.57  3.000
 687  H241  C24  N25   110.16  3.000
 687  H242  C24  C23   109.61  3.000
 687  H241  C24  C23   110.28  3.000
 687  N25   C24  C23   114.32  3.000
 687  C27   N25  C26   119.68  3.000
 687  C27   N25  C24   116.31  3.000
 687  C26   N25  C24   123.29  3.000
 687  O29   C26  N25   123.26  3.000
 687  O29   C26  C20   120.25  3.000
 687  N25   C26  C20   116.47  3.000
 687  H272  C27  H271  107.17  3.000
 687  H272  C27  C28   109.73  3.000
 687  H271  C27  C28   110.83  3.000
 687  H272  C27  N25   108.03  3.000
 687  H271  C27  N25   108.74  3.000
 687  C28   C27  N25   112.17  3.000
 687  C57   C28  C53   118.28  3.000
 687  C57   C28  C27   120.88  3.000
 687  C53   C28  C27   120.81  3.000
 687  H53   C53  C54   119.18  3.000
 687  H53   C53  C28   119.79  3.000
 687  C54   C53  C28   121.03  3.000
 687  H54   C54  C55   120.03  3.000
 687  H54   C54  C53   119.08  3.000
 687  C55   C54  C53   120.87  3.000
 687  C62   C55  C56   120.97  3.000
 687  C62   C55  C54   121.07  3.000
 687  C56   C55  C54   117.96  3.000
 687  H56   C56  C57   119.02  3.000
 687  H56   C56  C55   119.92  3.000
 687  C57   C56  C55   121.06  3.000
 687  H57   C57  C56   119.16  3.000
 687  H57   C57  C28   120.02  3.000
 687  C56   C57  C28   120.81  3.000
 687  C67   C62  C63   118.32  3.000
 687  C67   C62  C55   120.89  3.000
 687  C63   C62  C55   120.79  3.000
 687  H63   C63  C64   119.28  3.000
 687  H63   C63  C62   119.84  3.000
 687  C64   C63  C62   120.87  3.000
 687  H64   C64  C65   120.17  3.000
 687  H64   C64  C63   119.59  3.000
 687  C65   C64  C63   120.24  3.000
 687  H65   C65  C66   120.25  3.000
 687  H65   C65  C64   120.31  3.000
 687  C66   C65  C64   119.44  3.000
 687  H66   C66  C67   119.60  3.000
 687  H66   C66  C65   120.12  3.000
 687  C67   C66  C65   120.28  3.000
 687  H67   C67  C66   119.25  3.000
 687  H67   C67  C62   119.91  3.000
 687  C66   C67  C62   120.84  3.000
 687  H75   C75  C4    112.78  3.000
 687  H75   C75  O76   120.54  3.000
 687  C4    C75  O76   126.68  3.000
 687  P7    O30  C3    117.74  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
 687  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 687  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 687  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 687  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 687  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 687  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 687  CONST_07  C55   C54  C53  C28     0.00   0.0  0
 687  CONST_08  C55   C56  C57  C28     0.00   0.0  0
 687  CONST_09  C56   C57  C28  C53     0.00   0.0  0
 687  CONST_10  C56   C55  C54  C53     0.00   0.0  0
 687  CONST_11  C62   C55  C54  C53   180.00   0.0  0
 687  CONST_12  C57   C28  C53  C54     0.00   0.0  0
 687  CONST_13  C57   C56  C55  C54     0.00   0.0  0
 687  CONST_16  C64   C63  C62  C55   180.00   0.0  0
 687  CONST_17  C66   C67  C62  C55   180.00   0.0  0
 687  CONST_20  C62   C55  C56  C57   180.00   0.0  0
 687  CONST_21  C65   C64  C63  C62     0.00   0.0  0
 687  CONST_22  C65   C66  C67  C62     0.00   0.0  0
 687  CONST_23  C66   C67  C62  C63     0.00   0.0  0
 687  CONST_24  C66   C65  C64  C63     0.00   0.0  0
 687  CONST_25  C67   C62  C63  C64     0.00   0.0  0
 687  CONST_26  C67   C66  C65  C64     0.00   0.0  0
 687  CONST_27  O30   C3   C2   C1    180.00   0.0  0
 687  CONST_29  C75   C4   C3   C2    180.00   0.0  0
 687  CONST_31  O30   C3   C4   C5    180.00   0.0  0
 687  CONST_32  C75   C4   C5   C6    180.00   0.0  0
 687  CONST_33  C54   C53  C28  C27   180.00   0.0  0
 687  CONST_34  C56   C57  C28  C27   180.00   0.0  0
 687  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 687  CONST_36  H1    C1   C2   C3    180.00   0.0  0
 687  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 687  CONST_38  H54   C54  C53  C28   180.00   0.0  0
 687  CONST_39  H56   C56  C57  C28   180.00   0.0  0
 687  CONST_40  H57   C57  C28  C53   180.00   0.0  0
 687  CONST_41  H53   C53  C54  C55   180.00   0.0  0
 687  CONST_42  H63   C63  C62  C55     0.00   0.0  0
 687  CONST_43  H67   C67  C62  C55     0.00   0.0  0
 687  CONST_44  H64   C64  C63  C62   180.00   0.0  0
 687  CONST_45  H66   C66  C67  C62   180.00   0.0  0
 687  CONST_46  H65   C65  C64  C63   180.00   0.0  0
 687  CONST_47  C20   N14  C13  C12   180.00   0.0  0
 687  CONST_48  C20   N14  C13  O19     0.00   0.0  0
 687  CONST_49  C17   C16  N15  C12   180.00   0.0  0
 687  CONST_50  O18   C16  N15  C12     0.00   0.0  0
 687  CONST_51  H14   N14  C13  C12     0.00   0.0  0
 687  CONST_52  H15   N15  C16  C17     0.00   0.0  0
 687  Var_01    C53   C28  C27  N25  -109.11  30.0  2
 687  Var_02    C3    C4   C75  O76    -1.73  30.0  2
 687  Var_03    C12   C11  C6   C1     91.45  30.0  2
 687  Var_04    O8    P7   O30  C3   -160.51  30.0  2
 687  Var_05    H171  C17  C16  N15   117.90  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
 687  chir_01  C12  C11  C13  N15  negativ
 687  chir_02  C20  N14  C21  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
 687  plan-1  C1   0.020
 687  plan-1  C2   0.020
 687  plan-1  C3   0.020
 687  plan-1  C4   0.020
 687  plan-1  C5   0.020
 687  plan-1  C6   0.020
 687  plan-1  C11  0.020
 687  plan-1  C75  0.020
 687  plan-1  H1   0.020
 687  plan-1  H2   0.020
 687  plan-1  H5   0.020
 687  plan-1  O30  0.020
 687  plan-2  O76  0.020
 687  plan-2  C4   0.020
 687  plan-2  C75  0.020
 687  plan-2  H75  0.020
 687  plan-3  C27  0.020
 687  plan-3  C28  0.020
 687  plan-3  C53  0.020
 687  plan-3  C54  0.020
 687  plan-3  C55  0.020
 687  plan-3  C56  0.020
 687  plan-3  C57  0.020
 687  plan-3  C62  0.020
 687  plan-3  H53  0.020
 687  plan-3  H54  0.020
 687  plan-3  H56  0.020
 687  plan-3  H57  0.020
 687  plan-4  C55  0.020
 687  plan-4  C62  0.020
 687  plan-4  C63  0.020
 687  plan-4  C64  0.020
 687  plan-4  C65  0.020
 687  plan-4  C66  0.020
 687  plan-4  C67  0.020
 687  plan-4  H63  0.020
 687  plan-4  H64  0.020
 687  plan-4  H65  0.020
 687  plan-4  H66  0.020
 687  plan-4  H67  0.020
 687  plan-5  C12  0.020
 687  plan-5  C13  0.020
 687  plan-5  N14  0.020
 687  plan-5  O19  0.020
 687  plan-5  C20  0.020
 687  plan-5  H14  0.020
 687  plan-6  C12  0.020
 687  plan-6  N15  0.020
 687  plan-6  C16  0.020
 687  plan-6  C17  0.020
 687  plan-6  O18  0.020
 687  plan-6  H15  0.020
 687  plan-7  C20  0.020
 687  plan-7  C24  0.020
 687  plan-7  N25  0.020
 687  plan-7  C26  0.020
 687  plan-7  C27  0.020
 687  plan-7  O29  0.020

