# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 18:12:04 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(C(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
 197  197  '4-[(2S)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxopropyl]-2-formylbenzoic acid'  ligand  74  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 (reasonable std)
;

data_comp_197
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
 197  C1    C  CR16  0  -0.290  19.6830  26.1749  18.2782
 197  C2    C  CR16  0  -0.238  19.0987  26.9585  17.2956
 197  C3    C  CR6   0  -0.074  17.7348  26.8707  17.0424
 197  C4    C  CR6   0   0.003  16.9571  25.9700  17.7854
 197  C5    C  CR16  0  -0.306  17.5584  25.2048  18.7758
 197  C6    C  CR6   0   0.164  18.9215  25.2916  19.0343
 197  C7    C  CH2   0  -0.522  19.5416  24.4895  20.1362
 197  C8    C  CH1   0  -0.221  19.3982  25.2145  21.4942
 197  C9    C  C     0   0.574  20.1023  24.3840  22.5596
 197  N10   N  NH1   0  -0.642  19.3561  23.4079  23.0967
 197  N11   N  NH1   0  -0.626  19.9629  26.5334  21.4527
 197  C12   C  C     0   0.528  19.2278  27.6582  21.3370
 197  C13   C  CH3   0  -0.778  20.0289  28.9264  21.1897
 197  O14   O  O     0  -0.491  18.0062  27.6598  21.3338
 197  O15   O  O     0  -0.481  21.2674  24.5833  22.8622
 197  C16   C  CH1   0  -0.164  19.9447  22.3539  23.8815
 197  C17   C  CH2   0  -0.474  18.8403  21.4976  24.5152
 197  C18   C  CH2   0  -0.443  19.2829  20.7883  25.7872
 197  C19   C  CH2   0  -0.430  20.4440  19.8182  25.6204
 197  C20   C  CH2   0  -0.335  21.7095  20.4462  25.0489
 197  N21   N  NT    0  -0.443  21.6906  20.6522  23.6046
 197  C22   C  C     0   0.569  20.8532  21.5029  22.9827
 197  C23   C  CH2   0  -0.424  22.5509  19.7824  22.8169
 197  C24   C  CR6   0   0.123  22.0377  18.3674  22.7434
 197  O25   O  O     0  -0.491  20.7825  21.6012  21.7665
 197  C46   C  CR16  0  -0.295  22.7432  17.3241  23.3297
 197  C47   C  CR16  0  -0.297  22.2760  16.0190  23.2628
 197  C48   C  CR6   0   0.078  21.0830  15.7202  22.6073
 197  C49   C  CR16  0  -0.296  20.3697  16.7742  22.0291
 197  C50   C  CR16  0  -0.278  20.8392  18.0743  22.0949
 197  C55   C  CR6   0   0.091  20.5929  14.3301  22.5162
 197  C56   C  CR16  0  -0.312  21.4865  13.2684  22.3598
 197  C57   C  CR16  0  -0.239  21.0307  11.9617  22.2669
 197  C58   C  CR16  0  -0.267  19.6703  11.6891  22.3275
 197  C59   C  CR16  0  -0.240  18.7709  12.7360  22.4817
 197  C60   C  CR16  0  -0.313  19.2277  14.0426  22.5751
 197  C68   C  C     0   0.500  17.0901  27.7972  16.0791
 197  O69   O  OH1   0  -0.585  17.9242  28.2405  15.1531
 197  O70   O  O     0  -0.434  15.9293  28.1261  16.1466
 197  C71   C  C1    0   0.124  15.5177  25.7233  17.5091
 197  O72   O  O     0  -0.378  14.7506  25.3370  18.3584
 197  H1    H  HCR6  0   0.268  20.7476  26.2579  18.4569
 197  H2    H  HCR6  0   0.276  19.7166  27.6551  16.7465
 197  H5    H  HCR6  0   0.267  16.9532  24.5048  19.3395
 197  H71A  H  HCH2  0   0.273  19.0717  23.5073  20.2063
 197  H72   H  HCH2  0   0.272  20.6011  24.3216  19.9312
 197  H8    H  HCH1  0   0.296  18.3379  25.3115  21.7338
 197  H10   H  HNH1  0   0.406  18.4295  23.2525  22.7304
 197  H11   H  HNH1  0   0.398  20.9683  26.6047  21.4598
 197  H131  H  HCH3  0   0.265  19.6386  29.6903  21.8605
 197  H132  H  HCH3  0   0.250  21.0912  28.7953  21.3861
 197  H133  H  HCH3  0   0.267  19.9154  29.2981  20.1703
 197  H16   H  HCH1  0   0.277  20.5375  22.8114  24.6796
 197  H171  H  HCH2  0   0.262  18.0082  22.1592  24.7670
 197  H172  H  HCH2  0   0.245  18.4542  20.7808  23.7837
 197  H181  H  HCH2  0   0.228  19.5547  21.5481  26.5274
 197  H182  H  HCH2  0   0.246  18.4271  20.2522  26.2019
 197  H191  H  HCH2  0   0.243  20.6926  19.4065  26.6013
 197  H192  H  HCH2  0   0.235  20.1502  18.9704  24.9953
 197  H201  H  HCH2  0   0.257  21.9372  21.3860  25.5604
 197  H202  H  HCH2  0   0.273  22.5527  19.7876  25.2529
 197  H231  H  HCH2  0   0.279  22.6512  20.2025  21.8177
 197  H232  H  HCH2  0   0.273  23.5456  19.7902  23.2665
 197  H46   H  HCR6  0   0.254  23.6696  17.5308  23.8531
 197  H47   H  HCR6  0   0.254  22.8402  15.2312  23.7464
 197  H49   H  HCR6  0   0.253  19.4483  16.5734  21.4964
 197  H50   H  HCR6  0   0.254  20.2736  18.8670  21.6206
 197  H56   H  HCR6  0   0.254  22.5491  13.4637  22.2880
 197  H57   H  HCR6  0   0.258  21.7414  11.1558  22.1381
 197  H58   H  HCR6  0   0.257  19.3145  10.6696  22.2537
 197  H59   H  HCR6  0   0.257  17.7084  12.5368  22.5359
 197  H60   H  HCR6  0   0.254  18.5129  14.8441  22.7133
 197  H69   H  HOH1  0   0.492  17.4741  28.8762  14.5762
 197  H71   H  H     0   0.211  15.1921  25.8293  16.4661

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
 197  C1   C2    aromatic  1.386  0.020  1.386
 197  C1   C6    aromatic  1.390  0.020  1.390
 197  C1   H1    single    0.930  0.020  1.080
 197  C2   C3    aromatic  1.390  0.020  1.390
 197  C2   H2    single    0.930  0.020  1.080
 197  C3   C4    aromatic  1.403  0.020  1.403
 197  C3   C68   single    1.484  0.020  1.484
 197  C4   C5    aromatic  1.389  0.020  1.389
 197  C4   C71   single    1.486  0.020  1.486
 197  C5   C6    aromatic  1.390  0.020  1.390
 197  C5   H5    single    0.930  0.020  1.080
 197  C6   C7    single    1.497  0.020  1.497
 197  C7   C8    single    1.546  0.020  1.546
 197  C7   H71A  single    0.970  0.020  1.090
 197  C7   H72   single    0.970  0.020  1.090
 197  C8   C9    single    1.523  0.020  1.523
 197  C8   N11   single    1.435  0.020  1.435
 197  C8   H8    single    0.970  0.020  1.090
 197  C9   N10   single    1.341  0.020  1.341
 197  C9   O15   double    1.220  0.020  1.220
 197  N10  C16   single    1.440  0.020  1.440
 197  N10  H10   single    0.860  0.020  1.020
 197  N11  C12   single    1.349  0.020  1.349
 197  N11  H11   single    0.860  0.020  1.020
 197  C12  C13   single    1.507  0.020  1.507
 197  C12  O14   double    1.222  0.020  1.222
 197  C13  H131  single    0.970  0.020  1.090
 197  C13  H132  single    0.970  0.020  1.090
 197  C13  H133  single    0.970  0.020  1.090
 197  C16  C17   single    1.534  0.020  1.534
 197  C16  C22   single    1.535  0.020  1.535
 197  C16  H16   single    0.970  0.020  1.090
 197  C17  C18   single    1.522  0.020  1.522
 197  C17  H171  single    0.970  0.020  1.090
 197  C17  H172  single    0.970  0.020  1.090
 197  C18  C19   single    1.522  0.020  1.522
 197  C18  H181  single    0.970  0.020  1.090
 197  C18  H182  single    0.970  0.020  1.090
 197  C19  C20   single    1.524  0.020  1.524
 197  C19  H191  single    0.970  0.020  1.090
 197  C19  H192  single    0.970  0.020  1.090
 197  C20  N21   single    1.459  0.020  1.459
 197  C20  H201  single    0.970  0.020  1.090
 197  C20  H202  single    0.970  0.020  1.090
 197  N21  C22   single    1.346  0.020  1.346
 197  N21  C23   single    1.455  0.020  1.455
 197  C22  O25   double    1.222  0.020  1.222
 197  C23  C24   single    1.507  0.020  1.507
 197  C23  H231  single    0.970  0.020  1.090
 197  C23  H232  single    0.970  0.020  1.090
 197  C24  C46   aromatic  1.389  0.020  1.389
 197  C24  C50   aromatic  1.394  0.020  1.394
 197  C46  C47   aromatic  1.388  0.020  1.388
 197  C46  H46   single    0.930  0.020  1.080
 197  C47  C48   aromatic  1.394  0.020  1.394
 197  C47  H47   single    0.930  0.020  1.080
 197  C48  C49   aromatic  1.398  0.020  1.398
 197  C48  C55   single    1.477  0.020  1.477
 197  C49  C50   aromatic  1.384  0.020  1.384
 197  C49  H49   single    0.930  0.020  1.080
 197  C50  H50   single    0.930  0.020  1.080
 197  C55  C56   aromatic  1.396  0.020  1.396
 197  C55  C60   aromatic  1.396  0.020  1.396
 197  C56  C57   aromatic  1.387  0.020  1.387
 197  C56  H56   single    0.930  0.020  1.080
 197  C57  C58   aromatic  1.389  0.020  1.389
 197  C57  H57   single    0.930  0.020  1.080
 197  C58  C59   aromatic  1.389  0.020  1.389
 197  C58  H58   single    0.930  0.020  1.080
 197  C59  C60   aromatic  1.387  0.020  1.387
 197  C59  H59   single    0.930  0.020  1.080
 197  C60  H60   single    0.930  0.020  1.080
 197  C68  O69   single    1.323  0.020  1.323
 197  C68  O70   double    1.208  0.020  1.208
 197  O69  H69   single    0.850  0.020  0.980
 197  C71  O72   double    1.208  0.020  1.208
 197  C71  H71   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
 197  H1    C1   C6    119.85  3.000
 197  H1    C1   C2    119.22  3.000
 197  C6    C1   C2    120.93  3.000
 197  H2    C2   C3    120.60  3.000
 197  H2    C2   C1    118.91  3.000
 197  C3    C2   C1    120.48  3.000
 197  C68   C3   C4    120.25  3.000
 197  C68   C3   C2    120.35  3.000
 197  C4    C3   C2    119.21  3.000
 197  C71   C4   C5    117.42  3.000
 197  C71   C4   C3    123.02  3.000
 197  C5    C4   C3    119.44  3.000
 197  H5    C5   C6    119.43  3.000
 197  H5    C5   C4    119.02  3.000
 197  C6    C5   C4    121.53  3.000
 197  C7    C6   C5    120.63  3.000
 197  C7    C6   C1    120.92  3.000
 197  C5    C6   C1    118.41  3.000
 197  H72   C7   H71A  106.95  3.000
 197  H72   C7   C8    109.09  3.000
 197  H71A  C7   C8    109.01  3.000
 197  H72   C7   C6    110.24  3.000
 197  H71A  C7   C6    110.55  3.000
 197  C8    C7   C6    110.90  3.000
 197  H8    C8   N11   107.87  3.000
 197  H8    C8   C9    110.12  3.000
 197  N11   C8   C9    109.83  3.000
 197  H8    C8   C7    108.95  3.000
 197  N11   C8   C7    111.66  3.000
 197  C9    C8   C7    108.41  3.000
 197  O15   C9   N10   123.43  3.000
 197  O15   C9   C8    121.72  3.000
 197  N10   C9   C8    114.82  3.000
 197  H10   N10  C16   117.44  3.000
 197  H10   N10  C9    118.56  3.000
 197  C16   N10  C9    121.58  3.000
 197  H11   N11  C12   119.03  3.000
 197  H11   N11  C8    117.21  3.000
 197  C12   N11  C8    123.67  3.000
 197  O14   C12  C13   122.02  3.000
 197  O14   C12  N11   123.11  3.000
 197  C13   C12  N11   114.86  3.000
 197  H133  C13  H132  108.13  3.000
 197  H133  C13  H131  107.42  3.000
 197  H132  C13  H131  108.86  3.000
 197  H133  C13  C12   108.82  3.000
 197  H132  C13  C12   113.57  3.000
 197  H131  C13  C12   109.85  3.000
 197  H16   C16  C22   109.76  3.000
 197  H16   C16  C17   108.78  3.000
 197  C22   C16  C17   110.99  3.000
 197  H16   C16  N10   108.24  3.000
 197  C22   C16  N10   109.18  3.000
 197  C17   C16  N10   109.84  3.000
 197  H172  C17  H171  106.38  3.000
 197  H172  C17  C18   110.85  3.000
 197  H171  C17  C18   108.12  3.000
 197  H172  C17  C16   110.09  3.000
 197  H171  C17  C16   107.78  3.000
 197  C18   C17  C16   113.32  3.000
 197  H182  C18  H181  106.18  3.000
 197  H182  C18  C19   109.06  3.000
 197  H181  C18  C19   109.08  3.000
 197  H182  C18  C17   108.56  3.000
 197  H181  C18  C17   108.29  3.000
 197  C19   C18  C17   115.29  3.000
 197  H192  C19  H191  106.39  3.000
 197  H192  C19  C20   109.16  3.000
 197  H191  C19  C20   107.64  3.000
 197  H192  C19  C18   110.60  3.000
 197  H191  C19  C18   108.39  3.000
 197  C20   C19  C18   114.32  3.000
 197  H202  C20  H201  105.71  3.000
 197  H202  C20  N21   106.31  3.000
 197  H201  C20  N21   110.13  3.000
 197  H202  C20  C19   108.87  3.000
 197  H201  C20  C19   110.58  3.000
 197  N21   C20  C19   114.75  3.000
 197  C23   N21  C22   119.70  3.000
 197  C23   N21  C20   116.35  3.000
 197  C22   N21  C20   123.69  3.000
 197  O25   C22  N21   123.14  3.000
 197  O25   C22  C16   120.24  3.000
 197  N21   C22  C16   116.61  3.000
 197  H232  C23  H231  106.94  3.000
 197  H232  C23  C24   109.70  3.000
 197  H231  C23  C24   110.43  3.000
 197  H232  C23  N21   108.15  3.000
 197  H231  C23  N21   108.70  3.000
 197  C24   C23  N21   112.73  3.000
 197  C50   C24  C46   118.37  3.000
 197  C50   C24  C23   120.86  3.000
 197  C46   C24  C23   120.77  3.000
 197  H46   C46  C47   119.36  3.000
 197  H46   C46  C24   119.64  3.000
 197  C47   C46  C24   120.99  3.000
 197  H47   C47  C48   120.00  3.000
 197  H47   C47  C46   119.15  3.000
 197  C48   C47  C46   120.83  3.000
 197  C55   C48  C49   120.99  3.000
 197  C55   C48  C47   120.99  3.000
 197  C49   C48  C47   118.01  3.000
 197  H49   C49  C50   119.09  3.000
 197  H49   C49  C48   119.85  3.000
 197  C50   C49  C48   121.04  3.000
 197  H50   C50  C49   119.31  3.000
 197  H50   C50  C24   119.92  3.000
 197  C49   C50  C24   120.76  3.000
 197  C60   C55  C56   118.28  3.000
 197  C60   C55  C48   121.05  3.000
 197  C56   C55  C48   120.68  3.000
 197  H56   C56  C57   119.20  3.000
 197  H56   C56  C55   119.89  3.000
 197  C57   C56  C55   120.90  3.000
 197  H57   C57  C58   120.15  3.000
 197  H57   C57  C56   119.59  3.000
 197  C58   C57  C56   120.26  3.000
 197  H58   C58  C59   120.32  3.000
 197  H58   C58  C57   120.26  3.000
 197  C59   C58  C57   119.42  3.000
 197  H59   C59  C60   119.56  3.000
 197  H59   C59  C58   120.17  3.000
 197  C60   C59  C58   120.28  3.000
 197  H60   C60  C59   119.23  3.000
 197  H60   C60  C55   119.89  3.000
 197  C59   C60  C55   120.87  3.000
 197  O70   C68  O69   123.62  3.000
 197  O70   C68  C3    123.44  3.000
 197  O69   C68  C3    112.93  3.000
 197  H69   O69  C68   110.10  3.000
 197  H71   C71  O72   120.70  3.000
 197  H71   C71  C4    116.60  3.000
 197  O72   C71  C4    122.50  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
 197  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 197  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 197  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 197  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 197  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 197  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 197  CONST_07  C48   C47  C46  C24     0.00   0.0  0
 197  CONST_08  C48   C49  C50  C24     0.00   0.0  0
 197  CONST_09  C49   C50  C24  C46     0.00   0.0  0
 197  CONST_10  C49   C48  C47  C46     0.00   0.0  0
 197  CONST_11  C55   C48  C47  C46   180.00   0.0  0
 197  CONST_12  C50   C24  C46  C47     0.00   0.0  0
 197  CONST_13  C50   C49  C48  C47     0.00   0.0  0
 197  CONST_16  C57   C56  C55  C48   180.00   0.0  0
 197  CONST_17  C59   C60  C55  C48   180.00   0.0  0
 197  CONST_20  C55   C48  C49  C50   180.00   0.0  0
 197  CONST_21  C58   C57  C56  C55     0.00   0.0  0
 197  CONST_22  C58   C59  C60  C55     0.00   0.0  0
 197  CONST_23  C59   C60  C55  C56     0.00   0.0  0
 197  CONST_24  C59   C58  C57  C56     0.00   0.0  0
 197  CONST_25  C60   C55  C56  C57     0.00   0.0  0
 197  CONST_26  C60   C59  C58  C57     0.00   0.0  0
 197  CONST_27  C68   C3   C2   C1    180.00   0.0  0
 197  CONST_28  C7    C6   C1   C2    180.00   0.0  0
 197  CONST_29  C71   C4   C3   C2    180.00   0.0  0
 197  CONST_30  C7    C6   C5   C4    180.00   0.0  0
 197  CONST_31  C68   C3   C4   C5    180.00   0.0  0
 197  CONST_32  C71   C4   C5   C6    180.00   0.0  0
 197  CONST_33  C47   C46  C24  C23   180.00   0.0  0
 197  CONST_34  C49   C50  C24  C23   180.00   0.0  0
 197  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 197  CONST_36  H1    C1   C2   C3    180.00   0.0  0
 197  CONST_37  H2    C2   C3   C4    180.00   0.0  0
 197  CONST_38  H47   C47  C46  C24   180.00   0.0  0
 197  CONST_39  H49   C49  C50  C24   180.00   0.0  0
 197  CONST_40  H50   C50  C24  C46   180.00   0.0  0
 197  CONST_41  H46   C46  C47  C48   180.00   0.0  0
 197  CONST_42  H56   C56  C55  C48     0.00   0.0  0
 197  CONST_43  H60   C60  C55  C48     0.00   0.0  0
 197  CONST_44  H57   C57  C56  C55   180.00   0.0  0
 197  CONST_45  H59   C59  C60  C55   180.00   0.0  0
 197  CONST_46  H58   C58  C57  C56   180.00   0.0  0
 197  CONST_47  C16   N10  C9   C8    180.00   0.0  0
 197  CONST_48  C16   N10  C9   O15     0.00   0.0  0
 197  CONST_49  H69   O69  C68  C3    180.00   0.0  0
 197  CONST_50  C13   C12  N11  C8    180.00   0.0  0
 197  CONST_51  O14   C12  N11  C8      0.00   0.0  0
 197  CONST_52  H10   N10  C9   C8      0.00   0.0  0
 197  CONST_53  H11   N11  C12  C13     0.00   0.0  0
 197  Var_01    C46   C24  C23  N21  -114.06  30.0  2
 197  Var_02    C8    C7   C6   C1     93.38  30.0  2
 197  Var_03    O69   C68  C3   C2     26.83  30.0  2
 197  Var_04    O72   C71  C4   C3   -154.26  30.0  2
 197  Var_05    H131  C13  C12  N11  -133.25  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
 197  chir_01  C8   C7   C9   N11  negativ
 197  chir_02  C16  N10  C17  C22  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
 197  plan-1  C1   0.020
 197  plan-1  C2   0.020
 197  plan-1  C3   0.020
 197  plan-1  C4   0.020
 197  plan-1  C5   0.020
 197  plan-1  C6   0.020
 197  plan-1  C7   0.020
 197  plan-1  C68  0.020
 197  plan-1  C71  0.020
 197  plan-1  H1   0.020
 197  plan-1  H2   0.020
 197  plan-1  H5   0.020
 197  plan-2  C3   0.020
 197  plan-2  C68  0.020
 197  plan-2  O69  0.020
 197  plan-2  O70  0.020
 197  plan-2  H69  0.020
 197  plan-3  C4   0.020
 197  plan-3  C71  0.020
 197  plan-3  O72  0.020
 197  plan-3  H71  0.020
 197  plan-4  C23  0.020
 197  plan-4  C24  0.020
 197  plan-4  C46  0.020
 197  plan-4  C47  0.020
 197  plan-4  C48  0.020
 197  plan-4  C49  0.020
 197  plan-4  C50  0.020
 197  plan-4  C55  0.020
 197  plan-4  H46  0.020
 197  plan-4  H47  0.020
 197  plan-4  H49  0.020
 197  plan-4  H50  0.020
 197  plan-5  C48  0.020
 197  plan-5  C55  0.020
 197  plan-5  C56  0.020
 197  plan-5  C57  0.020
 197  plan-5  C58  0.020
 197  plan-5  C59  0.020
 197  plan-5  C60  0.020
 197  plan-5  H56  0.020
 197  plan-5  H57  0.020
 197  plan-5  H58  0.020
 197  plan-5  H59  0.020
 197  plan-5  H60  0.020
 197  plan-6  C8   0.020
 197  plan-6  C9   0.020
 197  plan-6  N10  0.020
 197  plan-6  O15  0.020
 197  plan-6  C16  0.020
 197  plan-6  H10  0.020
 197  plan-7  C8   0.020
 197  plan-7  N11  0.020
 197  plan-7  C12  0.020
 197  plan-7  C13  0.020
 197  plan-7  O14  0.020
 197  plan-7  H11  0.020
 197  plan-8  C16  0.020
 197  plan-8  C20  0.020
 197  plan-8  N21  0.020
 197  plan-8  C22  0.020
 197  plan-8  C23  0.020
 197  plan-8  O25  0.020

