# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 05:06:22 2021
#   Inital geometry file: a 185 line input string
#   Ligand name: Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-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)cc1)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
 843  843  Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide  ligand  75  41  .  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_843
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
 843  C1    C  CR16  0  -0.329  19.4457  26.5041  19.1406
 843  C2    C  CR16  0  -0.291  18.7258  27.2597  18.2251
 843  C3    C  CR6   0   0.339  17.3697  27.0259  18.0792
 843  C4    C  CR16  0  -0.293  16.7284  26.0549  18.8329
 843  C5    C  CR16  0  -0.297  17.4627  25.3121  19.7438
 843  C6    C  CR6   0   0.149  18.8284  25.5280  19.9157
 843  P7    P  P     0   1.440  16.0914  29.2070  17.4936
 843  O8    O  OH1   0  -0.724  15.4436  29.6405  16.1112
 843  O9    O  O     0  -0.690  17.0836  30.1855  17.9663
 843  O10   O  OH1   0  -0.730  14.9117  28.8399  18.5013
 843  C11   C  CH2   0  -0.564  19.6067  24.7453  20.9363
 843  C12   C  CH1   0  -0.185  19.3238  25.2245  22.3679
 843  C13   C  C     0   0.572  20.1288  24.3614  23.3377
 843  N14   N  NH1   0  -0.640  19.4709  23.2973  23.8237
 843  N15   N  NH1   0  -0.628  19.6808  26.6095  22.5029
 843  C16   C  C     0   0.530  19.4724  27.2823  23.6487
 843  C17   C  CH3   0  -0.779  19.9710  28.7030  23.6744
 843  O18   O  O     0  -0.498  18.9148  26.7643  24.6062
 843  O19   O  O     0  -0.486  21.2896  24.6134  23.6087
 843  C20   C  CH1   0  -0.165  20.1602  22.2431  24.5186
 843  C21   C  CH2   0  -0.469  19.1521  21.3290  25.2281
 843  C22   C  CH2   0  -0.443  19.7358  20.6208  26.4432
 843  C23   C  CH2   0  -0.430  20.9165  19.7034  26.1594
 843  C24   C  CH2   0  -0.335  22.0941  20.3915  25.4784
 843  N25   N  NT    0  -0.443  21.9305  20.6122  24.0462
 843  C26   C  C     0   0.568  21.0173  21.4512  23.5212
 843  C27   C  CH2   0  -0.422  22.7245  19.7634  23.1687
 843  C28   C  CR6   0   0.118  22.2561  18.3315  23.1815
 843  O29   O  O     0  -0.489  20.8397  21.5814  22.3196
 843  O30   O  O2    0  -0.620  16.6484  27.7376  17.1391
 843  C54   C  CR16  0  -0.278  21.0309  17.9828  22.6161
 843  C55   C  CR16  0  -0.324  20.5839  16.6731  22.6435
 843  C56   C  CR6   0   0.070  21.3505  15.6675  23.2408
 843  C57   C  CR16  0  -0.315  22.5758  16.0193  23.8046
 843  C58   C  CR16  0  -0.309  23.0205  17.3341  23.7738
 843  C63   C  CR6   0   0.081  20.8765  14.2689  23.2639
 843  C64   C  CR16  0  -0.335  21.7754  13.2080  23.1305
 843  C65   C  CR16  0  -0.261  21.3306  11.8937  23.1495
 843  C66   C  CR16  0  -0.283  19.9780  11.6142  23.3024
 843  C67   C  CR16  0  -0.263  19.0746  12.6616  23.4357
 843  C68   C  CR16  0  -0.343  19.5188  13.9767  23.4166
 843  H1    H  HCR6  0   0.262  20.5103  26.6804  19.2419
 843  H2    H  HCR6  0   0.277  19.2212  28.0113  17.6249
 843  H4    H  HCR6  0   0.276  15.6696  25.8737  18.7025
 843  H5    H  HCR6  0   0.257  16.9581  24.5515  20.3282
 843  H8    H  HOH1  0   0.502  14.6964  29.1163  15.7929
 843  H10   H  HOH1  0   0.505  14.6281  29.5728  19.0649
 843  H111  H  HCH2  0   0.286  19.3581  23.6845  20.8762
 843  H112  H  HCH2  0   0.273  20.6784  24.8250  20.7366
 843  H12   H  HCH1  0   0.280  18.2545  25.1064  22.5735
 843  H14   H  HNH1  0   0.398  18.5463  23.0989  23.4741
 843  H15   H  HNH1  0   0.398  20.2076  27.0490  21.7664
 843  H171  H  HCH3  0   0.267  19.1861  29.3583  24.0492
 843  H172  H  HCH3  0   0.271  20.8135  28.7752  24.3633
 843  H173  H  HCH3  0   0.249  20.2940  29.0688  22.7016
 843  H20   H  HCH1  0   0.273  20.8046  22.7063  25.2718
 843  H211  H  HCH2  0   0.258  18.3201  21.9509  25.5669
 843  H212  H  HCH2  0   0.244  18.7316  20.6083  24.5196
 843  H221  H  HCH2  0   0.225  20.0412  21.3826  27.1681
 843  H222  H  HCH2  0   0.244  18.9439  20.0438  26.9252
 843  H231  H  HCH2  0   0.239  21.2739  19.2989  27.1096
 843  H232  H  HCH2  0   0.243  20.6050  18.8462  25.5567
 843  H241  H  HCH2  0   0.253  22.3280  21.3356  25.9793
 843  H242  H  HCH2  0   0.273  22.9805  19.7695  25.5926
 843  H271  H  HCH2  0   0.277  22.6785  20.1695  22.1605
 843  H272  H  HCH2  0   0.268  23.7668  19.8185  23.4907
 843  H54   H  HCR6  0   0.249  20.4257  18.7422  22.1352
 843  H55   H  HCR6  0   0.294  19.6430  16.4234  22.1699
 843  H57   H  HCR6  0   0.276  23.1852  15.2664  24.2889
 843  H58   H  HCR6  0   0.275  23.9754  17.5843  24.2212
 843  H64   H  HCR6  0   0.284  22.8303  13.4093  22.9918
 843  H65   H  HCR6  0   0.275  22.0427  11.0865  23.0365
 843  H66   H  HCR6  0   0.271  19.6314  10.5888  23.3164
 843  H67   H  HCR6  0   0.276  18.0191  12.4559  23.5595
 843  H68   H  HCR6  0   0.298  18.8037  14.7798  23.5375

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
 843  C1   C2    aromatic  1.388  0.020  1.388
 843  C1   C6    aromatic  1.391  0.020  1.391
 843  C1   H1    single    0.930  0.020  1.080
 843  C2   C3    aromatic  1.384  0.020  1.384
 843  C2   H2    single    0.930  0.020  1.080
 843  C3   C4    aromatic  1.386  0.020  1.386
 843  C3   O30   single    1.382  0.020  1.382
 843  C4   C5    aromatic  1.386  0.020  1.386
 843  C4   H4    single    0.930  0.020  1.080
 843  C5   C6    aromatic  1.393  0.020  1.393
 843  C5   H5    single    0.930  0.020  1.080
 843  C6   C11   single    1.503  0.020  1.503
 843  P7   O8    single    1.587  0.020  1.587
 843  P7   O9    double    1.472  0.020  1.472
 843  P7   O10   single    1.594  0.020  1.594
 843  P7   O30   single    1.611  0.020  1.611
 843  O8   H8    single    0.850  0.020  0.980
 843  O10  H10   single    0.850  0.020  0.980
 843  C11  C12   single    1.536  0.020  1.536
 843  C11  H111  single    0.970  0.020  1.090
 843  C11  H112  single    0.970  0.020  1.090
 843  C12  C13   single    1.528  0.020  1.528
 843  C12  N15   single    1.437  0.020  1.437
 843  C12  H12   single    0.970  0.020  1.090
 843  C13  N14   single    1.342  0.020  1.342
 843  C13  O19   double    1.218  0.020  1.218
 843  N14  C20   single    1.439  0.020  1.439
 843  N14  H14   single    0.860  0.020  1.020
 843  N15  C16   single    1.345  0.020  1.345
 843  N15  H15   single    0.860  0.020  1.020
 843  C16  C17   single    1.506  0.020  1.506
 843  C16  O18   double    1.223  0.020  1.223
 843  C17  H171  single    0.970  0.020  1.090
 843  C17  H172  single    0.970  0.020  1.090
 843  C17  H173  single    0.970  0.020  1.090
 843  C20  C21   single    1.535  0.020  1.535
 843  C20  C26   single    1.535  0.020  1.535
 843  C20  H20   single    0.970  0.020  1.090
 843  C21  C22   single    1.523  0.020  1.523
 843  C21  H211  single    0.970  0.020  1.090
 843  C21  H212  single    0.970  0.020  1.090
 843  C22  C23   single    1.522  0.020  1.522
 843  C22  H221  single    0.970  0.020  1.090
 843  C22  H222  single    0.970  0.020  1.090
 843  C23  C24   single    1.524  0.020  1.524
 843  C23  H231  single    0.970  0.020  1.090
 843  C23  H232  single    0.970  0.020  1.090
 843  C24  N25   single    1.458  0.020  1.458
 843  C24  H241  single    0.970  0.020  1.090
 843  C24  H242  single    0.970  0.020  1.090
 843  N25  C26   single    1.347  0.020  1.347
 843  N25  C27   single    1.456  0.020  1.456
 843  C26  O29   double    1.222  0.020  1.222
 843  C27  C28   single    1.507  0.020  1.507
 843  C27  H271  single    0.970  0.020  1.090
 843  C27  H272  single    0.970  0.020  1.090
 843  C28  C54   aromatic  1.394  0.020  1.394
 843  C28  C58   aromatic  1.389  0.020  1.389
 843  C54  C55   aromatic  1.384  0.020  1.384
 843  C54  H54   single    0.930  0.020  1.080
 843  C55  C56   aromatic  1.398  0.020  1.398
 843  C55  H55   single    0.930  0.020  1.080
 843  C56  C57   aromatic  1.394  0.020  1.394
 843  C56  C63   single    1.477  0.020  1.477
 843  C57  C58   aromatic  1.388  0.020  1.388
 843  C57  H57   single    0.930  0.020  1.080
 843  C58  H58   single    0.930  0.020  1.080
 843  C63  C64   aromatic  1.397  0.020  1.397
 843  C63  C68   aromatic  1.397  0.020  1.397
 843  C64  C65   aromatic  1.388  0.020  1.388
 843  C64  H64   single    0.930  0.020  1.080
 843  C65  C66   aromatic  1.390  0.020  1.390
 843  C65  H65   single    0.930  0.020  1.080
 843  C66  C67   aromatic  1.390  0.020  1.390
 843  C66  H66   single    0.930  0.020  1.080
 843  C67  C68   aromatic  1.388  0.020  1.388
 843  C67  H67   single    0.930  0.020  1.080
 843  C68  H68   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
 843  H1    C1   C6    119.86  3.000
 843  H1    C1   C2    118.85  3.000
 843  C6    C1   C2    121.29  3.000
 843  H2    C2   C3    120.50  3.000
 843  H2    C2   C1    120.43  3.000
 843  C3    C2   C1    119.06  3.000
 843  O30   C3   C4    119.27  3.000
 843  O30   C3   C2    119.74  3.000
 843  C4    C3   C2    120.95  3.000
 843  H4    C4   C5    120.53  3.000
 843  H4    C4   C3    120.29  3.000
 843  C5    C4   C3    119.18  3.000
 843  H5    C5   C6    119.90  3.000
 843  H5    C5   C4    118.94  3.000
 843  C6    C5   C4    121.16  3.000
 843  C11   C6   C5    120.70  3.000
 843  C11   C6   C1    120.93  3.000
 843  C5    C6   C1    118.36  3.000
 843  O30   P7   O10   100.66  3.000
 843  O30   P7   O9    116.37  3.000
 843  O10   P7   O9    116.68  3.000
 843  O30   P7   O8    101.46  3.000
 843  O10   P7   O8    108.14  3.000
 843  O9    P7   O8    111.93  3.000
 843  H8    O8   P7    117.01  3.000
 843  H10   O10  P7    114.26  3.000
 843  H112  C11  H111  106.51  3.000
 843  H112  C11  C12   109.16  3.000
 843  H111  C11  C12   108.21  3.000
 843  H112  C11  C6    110.22  3.000
 843  H111  C11  C6    110.53  3.000
 843  C12   C11  C6    112.03  3.000
 843  H12   C12  N15   109.20  3.000
 843  H12   C12  C13   109.54  3.000
 843  N15   C12  C13   110.74  3.000
 843  H12   C12  C11   108.73  3.000
 843  N15   C12  C11   110.03  3.000
 843  C13   C12  C11   108.57  3.000
 843  O19   C13  N14   123.40  3.000
 843  O19   C13  C12   121.76  3.000
 843  N14   C13  C12   114.81  3.000
 843  H14   N14  C20   117.56  3.000
 843  H14   N14  C13   118.68  3.000
 843  C20   N14  C13   121.40  3.000
 843  H15   N15  C16   119.08  3.000
 843  H15   N15  C12   118.83  3.000
 843  C16   N15  C12   121.59  3.000
 843  O18   C16  C17   122.49  3.000
 843  O18   C16  N15   121.71  3.000
 843  C17   C16  N15   115.80  3.000
 843  H173  C17  H172  108.25  3.000
 843  H173  C17  H171  108.62  3.000
 843  H172  C17  H171  107.43  3.000
 843  H173  C17  C16   113.58  3.000
 843  H172  C17  C16   109.21  3.000
 843  H171  C17  C16   109.56  3.000
 843  H20   C20  C26   109.68  3.000
 843  H20   C20  C21   108.72  3.000
 843  C26   C20  C21   111.09  3.000
 843  H20   C20  N14   107.73  3.000
 843  C26   C20  N14   109.37  3.000
 843  C21   C20  N14   110.18  3.000
 843  H212  C21  H211  106.44  3.000
 843  H212  C21  C22   110.95  3.000
 843  H211  C21  C22   108.01  3.000
 843  H212  C21  C20   110.20  3.000
 843  H211  C21  C20   107.73  3.000
 843  C22   C21  C20   113.21  3.000
 843  H222  C22  H221  106.12  3.000
 843  H222  C22  C23   109.05  3.000
 843  H221  C22  C23   109.05  3.000
 843  H222  C22  C21   108.66  3.000
 843  H221  C22  C21   108.16  3.000
 843  C23   C22  C21   115.40  3.000
 843  H232  C23  H231  106.40  3.000
 843  H232  C23  C24   109.13  3.000
 843  H231  C23  C24   107.63  3.000
 843  H232  C23  C22   110.76  3.000
 843  H231  C23  C22   108.34  3.000
 843  C24   C23  C22   114.24  3.000
 843  H242  C24  H241  105.72  3.000
 843  H242  C24  N25   106.31  3.000
 843  H241  C24  N25   110.06  3.000
 843  H242  C24  C23   108.92  3.000
 843  H241  C24  C23   110.50  3.000
 843  N25   C24  C23   114.86  3.000
 843  C27   N25  C26   119.86  3.000
 843  C27   N25  C24   116.26  3.000
 843  C26   N25  C24   123.59  3.000
 843  O29   C26  N25   123.26  3.000
 843  O29   C26  C20   120.20  3.000
 843  N25   C26  C20   116.53  3.000
 843  H272  C27  H271  107.14  3.000
 843  H272  C27  C28   110.01  3.000
 843  H271  C27  C28   110.45  3.000
 843  H272  C27  N25   108.25  3.000
 843  H271  C27  N25   108.53  3.000
 843  C28   C27  N25   112.29  3.000
 843  C58   C28  C54   118.49  3.000
 843  C58   C28  C27   120.99  3.000
 843  C54   C28  C27   120.51  3.000
 843  P7    O30  C3    120.03  3.000
 843  H54   C54  C55   119.44  3.000
 843  H54   C54  C28   119.71  3.000
 843  C55   C54  C28   120.84  3.000
 843  H55   C55  C56   119.83  3.000
 843  H55   C55  C54   119.36  3.000
 843  C56   C55  C54   120.79  3.000
 843  C63   C56  C57   120.98  3.000
 843  C63   C56  C55   120.78  3.000
 843  C57   C56  C55   118.24  3.000
 843  H57   C57  C58   119.21  3.000
 843  H57   C57  C56   120.01  3.000
 843  C58   C57  C56   120.77  3.000
 843  H58   C58  C57   119.46  3.000
 843  H58   C58  C28   119.67  3.000
 843  C57   C58  C28   120.87  3.000
 843  C68   C63  C64   118.49  3.000
 843  C68   C63  C56   120.77  3.000
 843  C64   C63  C56   120.74  3.000
 843  H64   C64  C65   119.34  3.000
 843  H64   C64  C63   119.87  3.000
 843  C65   C64  C63   120.78  3.000
 843  H65   C65  C66   120.13  3.000
 843  H65   C65  C64   119.61  3.000
 843  C66   C65  C64   120.26  3.000
 843  H66   C66  C67   120.31  3.000
 843  H66   C66  C65   120.23  3.000
 843  C67   C66  C65   119.46  3.000
 843  H67   C67  C68   119.58  3.000
 843  H67   C67  C66   120.11  3.000
 843  C68   C67  C66   120.31  3.000
 843  H68   C68  C67   119.34  3.000
 843  H68   C68  C63   119.95  3.000
 843  C67   C68  C63   120.70  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
 843  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 843  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 843  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 843  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 843  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 843  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 843  CONST_07  C56   C55  C54  C28    0.00   0.0  0
 843  CONST_08  C56   C57  C58  C28    0.00   0.0  0
 843  CONST_09  C57   C58  C28  C54    0.00   0.0  0
 843  CONST_10  C57   C56  C55  C54    0.00   0.0  0
 843  CONST_11  C63   C56  C55  C54  180.00   0.0  0
 843  CONST_12  C58   C28  C54  C55    0.00   0.0  0
 843  CONST_13  C58   C57  C56  C55    0.00   0.0  0
 843  CONST_16  C65   C64  C63  C56  180.00   0.0  0
 843  CONST_17  C67   C68  C63  C56  180.00   0.0  0
 843  CONST_20  C63   C56  C57  C58  180.00   0.0  0
 843  CONST_21  C66   C65  C64  C63    0.00   0.0  0
 843  CONST_22  C66   C67  C68  C63    0.00   0.0  0
 843  CONST_23  C67   C68  C63  C64    0.00   0.0  0
 843  CONST_24  C67   C66  C65  C64    0.00   0.0  0
 843  CONST_25  C68   C63  C64  C65    0.00   0.0  0
 843  CONST_26  C68   C67  C66  C65    0.00   0.0  0
 843  CONST_27  O30   C3   C2   C1   180.00   0.0  0
 843  CONST_28  C11   C6   C1   C2   180.00   0.0  0
 843  CONST_29  C11   C6   C5   C4   180.00   0.0  0
 843  CONST_30  O30   C3   C4   C5   180.00   0.0  0
 843  CONST_31  C55   C54  C28  C27  180.00   0.0  0
 843  CONST_32  C57   C58  C28  C27  180.00   0.0  0
 843  CONST_33  H5    C5   C6   C1   180.00   0.0  0
 843  CONST_34  H4    C4   C3   C2   180.00   0.0  0
 843  CONST_35  H1    C1   C2   C3   180.00   0.0  0
 843  CONST_36  H2    C2   C3   C4   180.00   0.0  0
 843  CONST_37  H55   C55  C54  C28  180.00   0.0  0
 843  CONST_38  H57   C57  C58  C28  180.00   0.0  0
 843  CONST_39  H58   C58  C28  C54  180.00   0.0  0
 843  CONST_40  H54   C54  C55  C56  180.00   0.0  0
 843  CONST_41  H64   C64  C63  C56    0.00   0.0  0
 843  CONST_42  H68   C68  C63  C56    0.00   0.0  0
 843  CONST_43  H65   C65  C64  C63  180.00   0.0  0
 843  CONST_44  H67   C67  C68  C63  180.00   0.0  0
 843  CONST_45  H66   C66  C65  C64  180.00   0.0  0
 843  CONST_46  C20   N14  C13  C12  180.00   0.0  0
 843  CONST_47  C20   N14  C13  O19    0.00   0.0  0
 843  CONST_48  C17   C16  N15  C12  180.00   0.0  0
 843  CONST_49  O18   C16  N15  C12    0.00   0.0  0
 843  CONST_50  H14   N14  C13  C12    0.00   0.0  0
 843  CONST_51  H15   N15  C16  C17    0.00   0.0  0
 843  Var_01    C54   C28  C27  N25   69.31  30.0  2
 843  Var_02    C12   C11  C6   C1   103.78  30.0  2
 843  Var_03    O8    P7   O30  C3   176.24  30.0  1
 843  Var_04    H171  C17  C16  N15  131.32  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
 843  chir_01  C12  C11  C13  N15  negativ
 843  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
 843  plan-1  C1   0.020
 843  plan-1  C2   0.020
 843  plan-1  C3   0.020
 843  plan-1  C4   0.020
 843  plan-1  C5   0.020
 843  plan-1  C6   0.020
 843  plan-1  C11  0.020
 843  plan-1  O30  0.020
 843  plan-1  H1   0.020
 843  plan-1  H2   0.020
 843  plan-1  H4   0.020
 843  plan-1  H5   0.020
 843  plan-2  C27  0.020
 843  plan-2  C28  0.020
 843  plan-2  C54  0.020
 843  plan-2  C55  0.020
 843  plan-2  C56  0.020
 843  plan-2  C57  0.020
 843  plan-2  C58  0.020
 843  plan-2  C63  0.020
 843  plan-2  H54  0.020
 843  plan-2  H55  0.020
 843  plan-2  H57  0.020
 843  plan-2  H58  0.020
 843  plan-3  C56  0.020
 843  plan-3  C63  0.020
 843  plan-3  C64  0.020
 843  plan-3  C65  0.020
 843  plan-3  C66  0.020
 843  plan-3  C67  0.020
 843  plan-3  C68  0.020
 843  plan-3  H64  0.020
 843  plan-3  H65  0.020
 843  plan-3  H66  0.020
 843  plan-3  H67  0.020
 843  plan-3  H68  0.020
 843  plan-4  C12  0.020
 843  plan-4  C13  0.020
 843  plan-4  N14  0.020
 843  plan-4  O19  0.020
 843  plan-4  C20  0.020
 843  plan-4  H14  0.020
 843  plan-5  C12  0.020
 843  plan-5  N15  0.020
 843  plan-5  C16  0.020
 843  plan-5  C17  0.020
 843  plan-5  O18  0.020
 843  plan-5  H15  0.020
 843  plan-6  C20  0.020
 843  plan-6  C24  0.020
 843  plan-6  N25  0.020
 843  plan-6  C26  0.020
 843  plan-6  C27  0.020
 843  plan-6  O29  0.020

