# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 01:43:48 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: {4-[(1Z)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N\C(=C/c1ccc(CC(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
 821  821  '{4-[(1Z)-2-(acetylamino)-3-{[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]amino}-3-oxoprop-1-en-1-yl]-2-formylphenyl}acetic acid'  ligand  75  42  .  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_821
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
 821  C1    C  C1    0  -0.353  19.1836  25.0647  21.3417
 821  C2    C  C     0   0.215  19.8558  25.5734  22.3842
 821  N3    N  NH1   0  -0.712  20.1427  26.9255  22.5394
 821  C4    C  C     0   0.515  20.1736  27.5390  23.7542
 821  C5    C  CH3   0  -0.785  20.6382  28.9680  23.7321
 821  O9    O  O     0  -0.467  19.8571  26.9520  24.7722
 821  C10   C  C     0   0.522  20.5412  24.6425  23.3424
 821  O11   O  O     0  -0.480  21.7186  24.7869  23.6259
 821  N12   N  NH1   0  -0.639  19.7766  23.6470  23.8139
 821  C14   C  CH1   0  -0.163  20.3525  22.5044  24.4705
 821  C15   C  CH2   0  -0.473  19.2449  21.6536  25.1062
 821  C16   C  CH2   0  -0.442  19.7267  20.8150  26.2826
 821  C19   C  CH2   0  -0.429  20.8259  19.8112  25.9645
 821  C22   C  CH2   0  -0.339  22.0816  20.4298  25.3607
 821  C25   C  C     0   0.569  21.1525  21.6862  23.4468
 821  N26   N  NT    0  -0.442  21.9805  20.7473  23.9408
 821  O29   O  O     0  -0.494  21.0044  21.8855  22.2499
 821  C30   C  CH2   0  -0.423  22.7256  19.8879  23.0326
 821  C31   C  CR6   0   0.121  22.1330  18.5066  22.9280
 821  C34   C  CR16  0  -0.293  22.8155  17.4012  23.4200
 821  C35   C  CR16  0  -0.298  22.2698  16.1281  23.3330
 821  C36   C  CR6   0   0.078  21.0203  15.9248  22.7502
 821  C37   C  CR16  0  -0.296  20.3335  17.0403  22.2625
 821  C38   C  CR16  0  -0.278  20.8805  18.3085  22.3494
 821  C43   C  CR6   0   0.090  20.4442  14.5694  22.6418
 821  C44   C  CR16  0  -0.312  21.2601  13.4673  22.3776
 821  C45   C  CR16  0  -0.239  20.7227  12.1930  22.2719
 821  C46   C  CR16  0  -0.267  19.3569  11.9947  22.4273
 821  C47   C  CR16  0  -0.240  18.5344  13.0825  22.6898
 821  C48   C  CR16  0  -0.312  19.0729  14.3566  22.7958
 821  C56   C  CR6   0   0.150  18.5248  25.7843  20.2523
 821  C57   C  CR16  0  -0.298  17.9746  27.0615  20.3725
 821  C58   C  CR16  0  -0.291  17.3499  27.6731  19.2955
 821  C59   C  CR6   0   0.145  17.2326  27.0484  18.0621
 821  C60   C  CR6   0   0.014  17.7618  25.7534  17.9380
 821  C61   C  CR16  0  -0.349  18.3898  25.1470  19.0197
 821  C65   C  CH2   0  -0.686  16.5707  27.7740  16.9296
 821  C66   C  C     0   0.558  15.2503  27.1619  16.5352
 821  O69   O  OH1   0  -0.592  14.8406  27.6021  15.3531
 821  O70   O  O     0  -0.440  14.6105  26.4102  17.2255
 821  C71   C  C1    0   0.103  17.6897  24.9525  16.7061
 821  O72   O  O     0  -0.383  17.1400  25.2790  15.6794
 821  H1    H  H     0   0.273  19.1829  23.9843  21.2477
 821  H3    H  HNH1  0   0.416  20.3462  27.4687  21.7131
 821  H51   H  HCH3  0   0.270  20.0944  29.5474  24.4755
 821  H52   H  HCH3  0   0.279  21.6975  29.0016  23.9935
 821  H53   H  HCH3  0   0.257  20.5217  29.4379  22.7573
 821  H12   H  HNH1  0   0.408  18.8180  23.5863  23.5078
 821  H14   H  HCH1  0   0.276  21.0167  22.8618  25.2634
 821  H151  H  HCH2  0   0.261  18.4706  22.3322  25.4715
 821  H152  H  HCH2  0   0.245  18.7724  21.0234  24.3464
 821  H161  H  HCH2  0   0.227  20.0830  21.4927  27.0653
 821  H162  H  HCH2  0   0.246  18.8707  20.2852  26.7050
 821  H191  H  HCH2  0   0.242  21.1147  19.3134  26.8933
 821  H192  H  HCH2  0   0.236  20.4548  19.0288  25.2971
 821  H221  H  HCH2  0   0.258  22.3826  21.3169  25.9257
 821  H222  H  HCH2  0   0.274  22.9069  19.7261  25.4597
 821  H301  H  HCH2  0   0.280  22.7607  20.3629  22.0542
 821  H302  H  HCH2  0   0.273  23.7537  19.8210  23.3935
 821  H34   H  HCR6  0   0.254  23.7862  17.5323  23.8843
 821  H35   H  HCR6  0   0.254  22.8190  15.2892  23.7423
 821  H37   H  HCR6  0   0.253  19.3704  16.9134  21.7832
 821  H38   H  HCR6  0   0.254  20.3321  19.1524  21.9482
 821  H44   H  HCR6  0   0.254  22.3243  13.6073  22.2334
 821  H45   H  HCR6  0   0.258  21.3726  11.3540  22.0595
 821  H46   H  HCR6  0   0.257  18.9374  11.0004  22.3444
 821  H47   H  HCR6  0   0.258  17.4693  12.9394  22.8188
 821  H48   H  HCR6  0   0.253  18.4193  15.1906  23.0203
 821  H57   H  HCR6  0   0.273  18.0031  27.5883  21.3165
 821  H58   H  HCR6  0   0.270  16.9387  28.6659  19.4296
 821  H61   H  HCR6  0   0.272  18.7877  24.1453  18.8965
 821  H651  H  HCH2  0   0.312  16.3649  28.8049  17.2342
 821  H652  H  HCH2  0   0.300  17.2226  27.8413  16.0578
 821  H69   H  HOH1  0   0.481  13.9669  27.2367  15.1475
 821  H71   H  H     0   0.213  18.1948  23.9735  16.7824

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
 821  C1   C2    double    1.341  0.020  1.341
 821  C1   C56   single    1.462  0.020  1.462
 821  C1   H1    single    0.930  0.020  1.080
 821  C2   N3    single    1.391  0.020  1.391
 821  C2   C10   single    1.502  0.020  1.502
 821  N3   C4    single    1.361  0.020  1.361
 821  N3   H3    single    0.860  0.020  1.020
 821  C4   C5    single    1.503  0.020  1.503
 821  C4   O9    double    1.217  0.020  1.217
 821  C5   H51   single    0.970  0.020  1.090
 821  C5   H52   single    0.970  0.020  1.090
 821  C5   H53   single    0.970  0.020  1.090
 821  C10  O11   double    1.220  0.020  1.220
 821  C10  N12   single    1.341  0.020  1.341
 821  N12  C14   single    1.438  0.020  1.438
 821  N12  H12   single    0.860  0.020  1.020
 821  C14  C15   single    1.535  0.020  1.535
 821  C14  C25   single    1.535  0.020  1.535
 821  C14  H14   single    0.970  0.020  1.090
 821  C15  C16   single    1.523  0.020  1.523
 821  C15  H151  single    0.970  0.020  1.090
 821  C15  H152  single    0.970  0.020  1.090
 821  C16  C19   single    1.522  0.020  1.522
 821  C16  H161  single    0.970  0.020  1.090
 821  C16  H162  single    0.970  0.020  1.090
 821  C19  C22   single    1.524  0.020  1.524
 821  C19  H191  single    0.970  0.020  1.090
 821  C19  H192  single    0.970  0.020  1.090
 821  C22  N26   single    1.459  0.020  1.459
 821  C22  H221  single    0.970  0.020  1.090
 821  C22  H222  single    0.970  0.020  1.090
 821  C25  N26   single    1.346  0.020  1.346
 821  C25  O29   double    1.222  0.020  1.222
 821  N26  C30   single    1.455  0.020  1.455
 821  C30  C31   single    1.507  0.020  1.507
 821  C30  H301  single    0.970  0.020  1.090
 821  C30  H302  single    0.970  0.020  1.090
 821  C31  C34   aromatic  1.389  0.020  1.389
 821  C31  C38   aromatic  1.394  0.020  1.394
 821  C34  C35   aromatic  1.388  0.020  1.388
 821  C34  H34   single    0.930  0.020  1.080
 821  C35  C36   aromatic  1.394  0.020  1.394
 821  C35  H35   single    0.930  0.020  1.080
 821  C36  C37   aromatic  1.398  0.020  1.398
 821  C36  C43   single    1.477  0.020  1.477
 821  C37  C38   aromatic  1.384  0.020  1.384
 821  C37  H37   single    0.930  0.020  1.080
 821  C38  H38   single    0.930  0.020  1.080
 821  C43  C44   aromatic  1.396  0.020  1.396
 821  C43  C48   aromatic  1.396  0.020  1.396
 821  C44  C45   aromatic  1.387  0.020  1.387
 821  C44  H44   single    0.930  0.020  1.080
 821  C45  C46   aromatic  1.389  0.020  1.389
 821  C45  H45   single    0.930  0.020  1.080
 821  C46  C47   aromatic  1.389  0.020  1.389
 821  C46  H46   single    0.930  0.020  1.080
 821  C47  C48   aromatic  1.387  0.020  1.387
 821  C47  H47   single    0.930  0.020  1.080
 821  C48  H48   single    0.930  0.020  1.080
 821  C56  C57   aromatic  1.396  0.020  1.396
 821  C56  C61   aromatic  1.394  0.020  1.394
 821  C57  C58   aromatic  1.387  0.020  1.387
 821  C57  H57   single    0.930  0.020  1.080
 821  C58  C59   aromatic  1.388  0.020  1.388
 821  C58  H58   single    0.930  0.020  1.080
 821  C59  C60   aromatic  1.404  0.020  1.404
 821  C59  C65   single    1.499  0.020  1.499
 821  C60  C61   aromatic  1.390  0.020  1.390
 821  C60  C71   single    1.471  0.020  1.471
 821  C61  H61   single    0.930  0.020  1.080
 821  C65  C66   single    1.508  0.020  1.508
 821  C65  H651  single    0.970  0.020  1.090
 821  C65  H652  single    0.970  0.020  1.090
 821  C66  O69   single    1.326  0.020  1.326
 821  C66  O70   double    1.205  0.020  1.205
 821  O69  H69   single    0.850  0.020  0.980
 821  C71  O72   double    1.209  0.020  1.209
 821  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
 821  H1    C1   C56   115.17  3.000
 821  H1    C1   C2    116.47  3.000
 821  C56   C1   C2    128.20  3.000
 821  C10   C2   N3    115.94  3.000
 821  C10   C2   C1    119.33  3.000
 821  N3    C2   C1    123.99  3.000
 821  H3    N3   C4    118.90  3.000
 821  H3    N3   C2    118.25  3.000
 821  C4    N3   C2    122.84  3.000
 821  O9    C4   C5    123.47  3.000
 821  O9    C4   N3    121.54  3.000
 821  C5    C4   N3    114.99  3.000
 821  H53   C5   H52   107.77  3.000
 821  H53   C5   H51   109.18  3.000
 821  H52   C5   H51   107.76  3.000
 821  H53   C5   C4    112.99  3.000
 821  H52   C5   C4    109.01  3.000
 821  H51   C5   C4    109.98  3.000
 821  N12   C10  O11   123.82  3.000
 821  N12   C10  C2    115.12  3.000
 821  O11   C10  C2    121.04  3.000
 821  H12   N12  C14   118.14  3.000
 821  H12   N12  C10   118.69  3.000
 821  C14   N12  C10   121.47  3.000
 821  H14   C14  C25   109.93  3.000
 821  H14   C14  C15   108.60  3.000
 821  C25   C14  C15   110.91  3.000
 821  H14   C14  N12   108.32  3.000
 821  C25   C14  N12   109.13  3.000
 821  C15   C14  N12   109.91  3.000
 821  H152  C15  H151  106.49  3.000
 821  H152  C15  C16   110.84  3.000
 821  H151  C15  C16   107.94  3.000
 821  H152  C15  C14   110.08  3.000
 821  H151  C15  C14   107.80  3.000
 821  C16   C15  C14   113.39  3.000
 821  H162  C16  H161  106.20  3.000
 821  H162  C16  C19   109.09  3.000
 821  H161  C16  C19   108.82  3.000
 821  H162  C16  C15   108.54  3.000
 821  H161  C16  C15   108.32  3.000
 821  C19   C16  C15   115.48  3.000
 821  H192  C19  H191  106.41  3.000
 821  H192  C19  C22   109.16  3.000
 821  H191  C19  C22   107.69  3.000
 821  H192  C19  C16   110.75  3.000
 821  H191  C19  C16   108.28  3.000
 821  C22   C19  C16   114.21  3.000
 821  H222  C22  H221  105.58  3.000
 821  H222  C22  N26   106.36  3.000
 821  H221  C22  N26   110.20  3.000
 821  H222  C22  C19   109.03  3.000
 821  H221  C22  C19   110.56  3.000
 821  N26   C22  C19   114.63  3.000
 821  O29   C25  N26   123.21  3.000
 821  O29   C25  C14   120.19  3.000
 821  N26   C25  C14   116.59  3.000
 821  C30   N26  C25   119.86  3.000
 821  C30   N26  C22   116.33  3.000
 821  C25   N26  C22   123.49  3.000
 821  H302  C30  H301  107.08  3.000
 821  H302  C30  C31   109.70  3.000
 821  H301  C30  C31   110.52  3.000
 821  H302  C30  N26   108.18  3.000
 821  H301  C30  N26   108.65  3.000
 821  C31   C30  N26   112.54  3.000
 821  C38   C31  C34   118.39  3.000
 821  C38   C31  C30   120.83  3.000
 821  C34   C31  C30   120.78  3.000
 821  H34   C34  C35   119.34  3.000
 821  H34   C34  C31   119.69  3.000
 821  C35   C34  C31   120.97  3.000
 821  H35   C35  C36   119.98  3.000
 821  H35   C35  C34   119.17  3.000
 821  C36   C35  C34   120.84  3.000
 821  C43   C36  C37   121.01  3.000
 821  C43   C36  C35   120.95  3.000
 821  C37   C36  C35   118.03  3.000
 821  H37   C37  C38   119.12  3.000
 821  H37   C37  C36   119.85  3.000
 821  C38   C37  C36   121.01  3.000
 821  H38   C38  C37   119.37  3.000
 821  H38   C38  C31   119.86  3.000
 821  C37   C38  C31   120.76  3.000
 821  C48   C43  C44   118.32  3.000
 821  C48   C43  C36   120.99  3.000
 821  C44   C43  C36   120.69  3.000
 821  H44   C44  C45   119.30  3.000
 821  H44   C44  C43   119.82  3.000
 821  C45   C44  C43   120.87  3.000
 821  H45   C45  C46   120.11  3.000
 821  H45   C45  C44   119.63  3.000
 821  C46   C45  C44   120.25  3.000
 821  H46   C46  C47   120.30  3.000
 821  H46   C46  C45   120.25  3.000
 821  C47   C46  C45   119.45  3.000
 821  H47   C47  C48   119.62  3.000
 821  H47   C47  C46   120.12  3.000
 821  C48   C47  C46   120.26  3.000
 821  H48   C48  C47   119.26  3.000
 821  H48   C48  C43   119.88  3.000
 821  C47   C48  C43   120.85  3.000
 821  C61   C56  C57   117.14  3.000
 821  C61   C56  C1    118.51  3.000
 821  C57   C56  C1    124.31  3.000
 821  H57   C57  C58   118.35  3.000
 821  H57   C57  C56   120.70  3.000
 821  C58   C57  C56   120.94  3.000
 821  H58   C58  C59   119.39  3.000
 821  H58   C58  C57   118.63  3.000
 821  C59   C58  C57   121.98  3.000
 821  C65   C59  C60   123.09  3.000
 821  C65   C59  C58   119.41  3.000
 821  C60   C59  C58   117.50  3.000
 821  C71   C60  C61   115.87  3.000
 821  C71   C60  C59   123.88  3.000
 821  C61   C60  C59   120.25  3.000
 821  H61   C61  C60   118.70  3.000
 821  H61   C61  C56   119.14  3.000
 821  C60   C61  C56   122.16  3.000
 821  H652  C65  H651  106.06  3.000
 821  H652  C65  C66   109.84  3.000
 821  H651  C65  C66   106.89  3.000
 821  H652  C65  C59   111.70  3.000
 821  H651  C65  C59   109.19  3.000
 821  C66   C65  C59   112.82  3.000
 821  O70   C66  O69   123.63  3.000
 821  O70   C66  C65   124.64  3.000
 821  O69   C66  C65   111.65  3.000
 821  H69   O69  C66   110.02  3.000
 821  H71   C71  O72   120.39  3.000
 821  H71   C71  C60   113.73  3.000
 821  O72   C71  C60   125.88  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
 821  CONST_01  C36  C35  C34  C31     0.00   0.0  0
 821  CONST_02  C36  C37  C38  C31     0.00   0.0  0
 821  CONST_03  C37  C38  C31  C34     0.00   0.0  0
 821  CONST_04  C37  C36  C35  C34     0.00   0.0  0
 821  CONST_05  C43  C36  C35  C34   180.00   0.0  0
 821  CONST_06  C38  C31  C34  C35     0.00   0.0  0
 821  CONST_07  C38  C37  C36  C35     0.00   0.0  0
 821  CONST_10  C45  C44  C43  C36   180.00   0.0  0
 821  CONST_11  C47  C48  C43  C36   180.00   0.0  0
 821  CONST_14  C43  C36  C37  C38   180.00   0.0  0
 821  CONST_15  C46  C45  C44  C43     0.00   0.0  0
 821  CONST_16  C46  C47  C48  C43     0.00   0.0  0
 821  CONST_17  C47  C48  C43  C44     0.00   0.0  0
 821  CONST_18  C47  C46  C45  C44     0.00   0.0  0
 821  CONST_19  C48  C43  C44  C45     0.00   0.0  0
 821  CONST_20  C48  C47  C46  C45     0.00   0.0  0
 821  CONST_21  C59  C58  C57  C56     0.00   0.0  0
 821  CONST_22  C59  C60  C61  C56     0.00   0.0  0
 821  CONST_23  C60  C61  C56  C57     0.00   0.0  0
 821  CONST_24  C60  C59  C58  C57     0.00   0.0  0
 821  CONST_25  C61  C56  C57  C58     0.00   0.0  0
 821  CONST_26  C61  C60  C59  C58     0.00   0.0  0
 821  CONST_27  C58  C57  C56  C1    180.00   0.0  0
 821  CONST_28  C60  C61  C56  C1    180.00   0.0  0
 821  CONST_29  C35  C34  C31  C30   180.00   0.0  0
 821  CONST_30  C37  C38  C31  C30   180.00   0.0  0
 821  CONST_31  C71  C60  C61  C56   180.00   0.0  0
 821  CONST_32  C65  C59  C58  C57   180.00   0.0  0
 821  CONST_33  C71  C60  C59  C58   180.00   0.0  0
 821  CONST_34  C65  C59  C60  C61   180.00   0.0  0
 821  CONST_35  H35  C35  C34  C31   180.00   0.0  0
 821  CONST_36  H37  C37  C38  C31   180.00   0.0  0
 821  CONST_37  H38  C38  C31  C34   180.00   0.0  0
 821  CONST_38  H34  C34  C35  C36   180.00   0.0  0
 821  CONST_39  H44  C44  C43  C36     0.00   0.0  0
 821  CONST_40  H48  C48  C43  C36     0.00   0.0  0
 821  CONST_41  H45  C45  C44  C43   180.00   0.0  0
 821  CONST_42  H47  C47  C48  C43   180.00   0.0  0
 821  CONST_43  H46  C46  C45  C44   180.00   0.0  0
 821  CONST_44  H58  C58  C57  C56   180.00   0.0  0
 821  CONST_45  H61  C61  C56  C57   180.00   0.0  0
 821  CONST_46  H57  C57  C58  C59   180.00   0.0  0
 821  CONST_48  C14  N12  C10  O11     0.00   0.0  0
 821  CONST_49  C56  C1   C2   N3      0.00   0.0  0
 821  CONST_50  C56  C1   C2   C10   180.00   0.0  0
 821  CONST_51  C5   C4   N3   C2    180.00   0.0  0
 821  CONST_52  O9   C4   N3   C2      0.00   0.0  0
 821  CONST_54  H12  N12  C10  C2      0.00   0.0  0
 821  CONST_55  H3   N3   C4   C5      0.00   0.0  0
 821  CONST_56  H1   C1   C2   N3    180.00   0.0  0
 821  CONST_57  H69  O69  C66  C65   180.00   0.0  0
 821  Var_01    C34  C31  C30  N26  -112.54  30.0  2
 821  Var_02    C57  C56  C1   C2    -29.47  30.0  2
 821  Var_03    C66  C65  C59  C58  -111.85  30.0  2
 821  Var_04    O72  C71  C60  C59    -2.57  30.0  2
 821  Var_05    O69  C66  C65  C59  -164.95  30.0  3
 821  Var_06    C4   N3   C2   C1    145.36  30.0  2
 821  Var_07    H51  C5   C4   N3    144.55  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
 821  chir_01  C14  N12  C15  C25  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
 821  plan-1  C30  0.020
 821  plan-1  C31  0.020
 821  plan-1  C34  0.020
 821  plan-1  C35  0.020
 821  plan-1  C36  0.020
 821  plan-1  C37  0.020
 821  plan-1  C38  0.020
 821  plan-1  C43  0.020
 821  plan-1  H34  0.020
 821  plan-1  H35  0.020
 821  plan-1  H37  0.020
 821  plan-1  H38  0.020
 821  plan-2  C65  0.020
 821  plan-2  C66  0.020
 821  plan-2  O69  0.020
 821  plan-2  O70  0.020
 821  plan-2  H69  0.020
 821  plan-3  C60  0.020
 821  plan-3  C71  0.020
 821  plan-3  O72  0.020
 821  plan-3  H71  0.020
 821  plan-4  C36  0.020
 821  plan-4  C43  0.020
 821  plan-4  C44  0.020
 821  plan-4  C45  0.020
 821  plan-4  C46  0.020
 821  plan-4  C47  0.020
 821  plan-4  C48  0.020
 821  plan-4  H44  0.020
 821  plan-4  H45  0.020
 821  plan-4  H46  0.020
 821  plan-4  H47  0.020
 821  plan-4  H48  0.020
 821  plan-5  C1   0.020
 821  plan-5  C56  0.020
 821  plan-5  C57  0.020
 821  plan-5  C58  0.020
 821  plan-5  C59  0.020
 821  plan-5  C60  0.020
 821  plan-5  C61  0.020
 821  plan-5  C65  0.020
 821  plan-5  C71  0.020
 821  plan-5  H57  0.020
 821  plan-5  H58  0.020
 821  plan-5  H61  0.020
 821  plan-6  C2   0.020
 821  plan-6  N3   0.020
 821  plan-6  C4   0.020
 821  plan-6  C5   0.020
 821  plan-6  O9   0.020
 821  plan-6  H3   0.020
 821  plan-7  C1   0.020
 821  plan-7  C2   0.020
 821  plan-7  N3   0.020
 821  plan-7  C10  0.020
 821  plan-7  O11  0.020
 821  plan-7  N12  0.020
 821  plan-7  C14  0.020
 821  plan-7  C56  0.020
 821  plan-7  H1   0.020
 821  plan-7  H12  0.020
 821  plan-8  C14  0.020
 821  plan-8  C22  0.020
 821  plan-8  C25  0.020
 821  plan-8  N26  0.020
 821  plan-8  O29  0.020
 821  plan-8  C30  0.020

