# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 22:19:55 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: (3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=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
 B94  B94  '(3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid'  ligand  71  41  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B94
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
 B94  C1    C   CH3   0  -0.792  -2.7765  -16.5170  -12.5422
 B94  C2    C   C     0   0.416  -2.3914  -15.1390  -12.0937
 B94  O3    O   O     0  -0.374  -1.2899  -14.8647  -11.6829
 B94  C4    C   CH1   0  -0.231  -3.4771  -14.0713  -12.1969
 B94  C5    C   CH2   0  -0.545  -3.9555  -13.9341  -13.6563
 B94  C6    C   C     0   0.538  -5.0570  -12.9112  -13.7557
 B94  O7    O   OH1   0  -0.587  -6.2365  -13.4208  -13.4241
 B94  O8    O   O     0  -0.433  -4.8923  -11.7631  -14.0806
 B94  N9    N   NH1   0  -0.627  -2.9837  -12.8294  -11.6758
 B94  C10   C   C     0   0.556  -3.7105  -12.0026  -10.9095
 B94  O11   O   O     0  -0.460  -4.8889  -12.1596  -10.6517
 B94  C12   C   CH1   0  -0.265  -2.9357  -10.7961  -10.3574
 B94  C13   C   C1    0  -0.197  -2.8388   -9.7117  -11.3867
 B94  C14   C   C1    0  -0.211  -1.6891   -9.3145  -11.9136
 B94  C15   C   CH1   0  -0.140  -0.3588   -9.9262  -11.5963
 B94  C16   C   CH2   0  -0.485   0.5777   -8.9424  -10.8856
 B94  N29   N   NR5   0  -0.408  -0.6037  -11.1649  -10.8742
 B94  N30   N   NR5   0  -0.368  -1.6040  -11.1280   -9.8995
 B94  C31   C   CR5   0   0.731  -1.3757  -12.1524   -9.0154
 B94  O32   O   O     0  -0.464  -2.1316  -12.5362   -8.1535
 B94  N33   N   NR5   0  -0.587  -0.1345  -12.6477   -9.3355
 B94  C34   C   CH2   0  -0.305   0.5411  -13.7061   -8.6167
 B94  C35   C   CH2   0  -0.449   1.5224  -13.1658   -7.5854
 B94  C36   C   CH2   0  -0.564   2.1936  -14.3225   -6.8501
 B94  C37   C   C     0   0.540   3.1633  -13.8997   -5.7806
 B94  O38   O   O     0  -0.446   3.1967  -14.3592   -4.6657
 B94  O39   O   OH1   0  -0.590   4.0107  -12.9687   -6.2039
 B94  C40   C   CR5   0   0.738   0.3741  -12.0261  -10.4554
 B94  O41   O   O     0  -0.464   1.4581  -12.1975  -10.9622
 B94  C18   C   CH2   0  -0.249   0.1899   -8.6282   -9.4446
 B94  N5    N   NH1   0  -0.610   0.8402   -7.4089   -9.0154
 B94  C19   C   C     0   0.497   0.3751   -6.4682   -8.1737
 B94  C20   C   CH2   0  -0.610  -1.0298   -6.6486   -7.6249
 B94  O9    O   O     0  -0.494   1.0570   -5.5020   -7.8569
 B94  C21   C   CR6   0   0.067  -2.1279   -6.6069   -8.6582
 B94  C22   C   CR16  0  -0.278  -2.0461   -5.7800   -9.7746
 B94  C23   C   CR16  0  -0.191  -3.0648   -5.7446  -10.7156
 B94  C24   C   CR6   0  -0.055  -4.1838   -6.5386  -10.5288
 B94  C25   C   CR16  0  -0.203  -4.3018   -7.3562   -9.4170
 B94  C26   C   CR16  0  -0.293  -3.2694   -7.3866   -8.4926
 B94  CL1   CL  CL    0  -0.128  -5.4437   -6.5377  -11.7215
 B94  H1    H   HCH3  0   0.284  -2.1695  -17.2666  -12.0389
 B94  H1A   H   HCH3  0   0.266  -3.8320  -16.7233  -12.3704
 B94  H1B   H   HCH3  0   0.284  -2.5969  -16.6102  -13.6160
 B94  H4    H   HCH1  0   0.314  -4.3146  -14.4054  -11.5770
 B94  H5    H   HCH2  0   0.288  -3.1216  -13.6142  -14.2816
 B94  H5A   H   HCH2  0   0.294  -4.3118  -14.8971  -14.0239
 B94  HO7   H   HOH1  0   0.482  -6.9193  -12.7342  -13.4618
 B94  HN9   H   HNH1  0   0.413  -2.0387  -12.5739  -11.9273
 B94  H12   H   HCH1  0   0.325  -3.4978  -10.4265   -9.4974
 B94  H13   H   H     0   0.277  -3.7724   -9.2567  -11.6880
 B94  H14   H   H     0   0.282  -1.6743   -8.5007  -12.6268
 B94  H15   H   HCH1  0   0.315   0.1108  -10.2119  -12.5398
 B94  H16   H   HCH2  0   0.271   1.6016   -9.3206  -10.9234
 B94  H16A  H   HCH2  0   0.266   0.5658   -8.0199  -11.4717
 B94  H34   H   HCH2  0   0.276  -0.2221  -14.3214   -8.1409
 B94  H34A  H   HCH2  0   0.275   1.0543  -14.3337   -9.3457
 B94  H35   H   HCH2  0   0.255   2.2668  -12.5452   -8.0859
 B94  H35A  H   HCH2  0   0.253   0.9893  -12.5284   -6.8760
 B94  H36   H   HCH2  0   0.270   1.4452  -14.9646   -6.3852
 B94  H36A  H   HCH2  0   0.283   2.7426  -14.9425   -7.5671
 B94  HO39  H   HOH1  0   0.482   4.6273  -12.7364   -5.4935
 B94  H22   H   HCH2  0   0.262  -0.8880   -8.5071   -9.3684
 B94  H23   H   HCH2  0   0.239   0.4680   -9.4556   -8.7840
 B94  H24   H   HNH1  0   0.392   1.7942   -7.2742   -9.3207
 B94  H25   H   HCH2  0   0.278  -1.0844   -7.5893   -7.0699
 B94  H26   H   HCH2  0   0.296  -1.1865   -5.8518   -6.8959
 B94  H27   H   HCR6  0   0.261  -1.1797   -5.1483   -9.9287
 B94  H28   H   HCR6  0   0.280  -2.9813   -5.1059  -11.5844
 B94  H29   H   HCR6  0   0.284  -5.1790   -7.9740   -9.2767
 B94  H30   H   HCR6  0   0.269  -3.3558   -8.0386   -7.6314

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
 B94  C2   C1    single    1.499  0.020  1.499
 B94  C2   C4    single    1.526  0.020  1.526
 B94  O3   C2    double    1.207  0.020  1.207
 B94  C4   N9    single    1.434  0.020  1.434
 B94  C5   C4    single    1.542  0.020  1.542
 B94  C5   C6    single    1.506  0.020  1.506
 B94  C6   O7    single    1.327  0.020  1.327
 B94  O8   C6    double    1.205  0.020  1.205
 B94  N9   C10   single    1.341  0.020  1.341
 B94  C10  O11   double    1.217  0.020  1.217
 B94  C10  C12   single    1.537  0.020  1.537
 B94  C12  N30   single    1.447  0.020  1.447
 B94  C13  C12   single    1.498  0.020  1.498
 B94  C13  C14   double    1.326  0.020  1.326
 B94  C14  C15   single    1.498  0.020  1.498
 B94  C15  N29   single    1.455  0.020  1.455
 B94  C15  C16   single    1.533  0.020  1.533
 B94  N29  C40   single    1.369  0.020  1.369
 B94  N30  N29   single    1.397  0.020  1.397
 B94  N30  C31   single    1.372  0.020  1.372
 B94  C31  N33   single    1.374  0.020  1.374
 B94  O32  C31   double    1.209  0.020  1.209
 B94  N33  C40   single    1.378  0.020  1.378
 B94  N33  C34   single    1.447  0.020  1.447
 B94  C35  C34   single    1.523  0.020  1.523
 B94  C35  C36   single    1.526  0.020  1.526
 B94  C36  C37   single    1.504  0.020  1.504
 B94  C37  O39   single    1.328  0.020  1.328
 B94  O38  C37   double    1.206  0.020  1.206
 B94  C40  O41   double    1.209  0.020  1.209
 B94  C16  C18   single    1.525  0.020  1.525
 B94  C18  N5    single    1.447  0.020  1.447
 B94  N5   C19   single    1.345  0.020  1.345
 B94  C19  C20   single    1.519  0.020  1.519
 B94  C19  O9    double    1.224  0.020  1.224
 B94  C20  C21   single    1.508  0.020  1.508
 B94  C21  C22   aromatic  1.392  0.020  1.392
 B94  C21  C26   aromatic  1.392  0.020  1.392
 B94  C22  C23   aromatic  1.387  0.020  1.387
 B94  C23  C24   aromatic  1.385  0.020  1.385
 B94  C24  C25   aromatic  1.385  0.020  1.385
 B94  C25  C26   aromatic  1.386  0.020  1.386
 B94  C24  CL1   single    1.735  0.020  1.735
 B94  C1   H1    single    0.970  0.020  1.090
 B94  C1   H1A   single    0.970  0.020  1.090
 B94  C1   H1B   single    0.970  0.020  1.090
 B94  C4   H4    single    0.970  0.020  1.090
 B94  C5   H5    single    0.970  0.020  1.090
 B94  C5   H5A   single    0.970  0.020  1.090
 B94  O7   HO7   single    0.850  0.020  0.980
 B94  N9   HN9   single    0.860  0.020  1.020
 B94  C12  H12   single    0.970  0.020  1.090
 B94  C13  H13   single    0.930  0.020  1.080
 B94  C14  H14   single    0.930  0.020  1.080
 B94  C15  H15   single    0.970  0.020  1.090
 B94  C16  H16   single    0.970  0.020  1.090
 B94  C16  H16A  single    0.970  0.020  1.090
 B94  C34  H34   single    0.970  0.020  1.090
 B94  C34  H34A  single    0.970  0.020  1.090
 B94  C35  H35   single    0.970  0.020  1.090
 B94  C35  H35A  single    0.970  0.020  1.090
 B94  C36  H36   single    0.970  0.020  1.090
 B94  C36  H36A  single    0.970  0.020  1.090
 B94  O39  HO39  single    0.850  0.020  0.980
 B94  C18  H22   single    0.970  0.020  1.090
 B94  C18  H23   single    0.970  0.020  1.090
 B94  N5   H24   single    0.860  0.020  1.020
 B94  C20  H25   single    0.970  0.020  1.090
 B94  C20  H26   single    0.970  0.020  1.090
 B94  C22  H27   single    0.930  0.020  1.080
 B94  C23  H28   single    0.930  0.020  1.080
 B94  C25  H29   single    0.930  0.020  1.080
 B94  C26  H30   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
 B94  H1B   C1   H1A  107.35  3.000
 B94  H1B   C1   H1   107.70  3.000
 B94  H1A   C1   H1   109.70  3.000
 B94  H1B   C1   C2   109.28  3.000
 B94  H1A   C1   C2   112.07  3.000
 B94  H1    C1   C2   110.58  3.000
 B94  C4    C2   O3   120.87  3.000
 B94  O3    C2   C1   123.02  3.000
 B94  C4    C2   C1   116.10  3.000
 B94  H4    C4   N9   108.78  3.000
 B94  H4    C4   C5   109.02  3.000
 B94  N9    C4   C5   111.93  3.000
 B94  H4    C4   C2   107.01  3.000
 B94  C5    C4   C2   110.30  3.000
 B94  N9    C4   C2   109.66  3.000
 B94  H5A   C5   H5   108.40  3.000
 B94  H5A   C5   C6   109.78  3.000
 B94  H5    C5   C6   108.79  3.000
 B94  H5A   C5   C4   109.99  3.000
 B94  H5    C5   C4   109.37  3.000
 B94  C6    C5   C4   110.47  3.000
 B94  O8    C6   O7   123.71  3.000
 B94  O8    C6   C5   124.40  3.000
 B94  O7    C6   C5   111.89  3.000
 B94  HO7   O7   C6   110.15  3.000
 B94  HN9   N9   C10  119.54  3.000
 B94  HN9   N9   C4   116.75  3.000
 B94  C10   N9   C4   123.70  3.000
 B94  C12   C10  O11  120.90  3.000
 B94  C12   C10  N9   114.59  3.000
 B94  O11   C10  N9   124.51  3.000
 B94  H12   C12  N30  107.60  3.000
 B94  H12   C12  C13  109.23  3.000
 B94  N30   C12  C13  108.90  3.000
 B94  H12   C12  C10  106.81  3.000
 B94  C13   C12  C10  110.74  3.000
 B94  N30   C12  C10  113.43  3.000
 B94  H13   C13  C14  120.80  3.000
 B94  H13   C13  C12  116.11  3.000
 B94  C14   C13  C12  123.10  3.000
 B94  H14   C14  C15  115.76  3.000
 B94  H14   C14  C13  119.94  3.000
 B94  C15   C14  C13  124.30  3.000
 B94  H15   C15  N29  106.17  3.000
 B94  H15   C15  C16  107.81  3.000
 B94  N29   C15  C16  114.79  3.000
 B94  H15   C15  C14  107.80  3.000
 B94  C16   C15  C14  112.25  3.000
 B94  N29   C15  C14  107.66  3.000
 B94  H16A  C16  H16  106.49  3.000
 B94  H16A  C16  C18  109.27  3.000
 B94  H16   C16  C18  110.03  3.000
 B94  H16A  C16  C15  106.64  3.000
 B94  H16   C16  C15  109.54  3.000
 B94  C18   C16  C15  114.52  3.000
 B94  C40   N29  N30  108.34  3.000
 B94  N30   N29  C15  116.39  3.000
 B94  C40   N29  C15  124.57  3.000
 B94  C31   N30  N29  108.10  3.000
 B94  C31   N30  C12  121.89  3.000
 B94  N29   N30  C12  116.38  3.000
 B94  N33   C31  O32  128.06  3.000
 B94  O32   C31  N30  126.32  3.000
 B94  N33   C31  N30  105.62  3.000
 B94  C40   N33  C34  124.15  3.000
 B94  C34   N33  C31  124.73  3.000
 B94  C40   N33  C31  111.10  3.000
 B94  H34A  C34  H34  107.26  3.000
 B94  H34A  C34  C35  110.72  3.000
 B94  H34   C34  C35  110.86  3.000
 B94  H34A  C34  N33  107.98  3.000
 B94  H34   C34  N33  107.63  3.000
 B94  C35   C34  N33  112.20  3.000
 B94  H35A  C35  H35  107.40  3.000
 B94  H35A  C35  C36  110.11  3.000
 B94  H35   C35  C36  110.62  3.000
 B94  H35A  C35  C34  109.41  3.000
 B94  H35   C35  C34  109.33  3.000
 B94  C36   C35  C34  109.92  3.000
 B94  H36A  C36  H36  106.85  3.000
 B94  H36A  C36  C37  107.54  3.000
 B94  H36   C36  C37  107.75  3.000
 B94  H36A  C36  C35  109.51  3.000
 B94  H36   C36  C35  110.48  3.000
 B94  C37   C36  C35  114.39  3.000
 B94  O39   C37  O38  122.95  3.000
 B94  O38   C37  C36  124.61  3.000
 B94  O39   C37  C36  112.44  3.000
 B94  HO39  O39  C37  109.90  3.000
 B94  O41   C40  N33  127.42  3.000
 B94  O41   C40  N29  126.99  3.000
 B94  N33   C40  N29  105.59  3.000
 B94  H23   C18  H22  107.08  3.000
 B94  H23   C18  N5   110.10  3.000
 B94  H22   C18  N5   109.32  3.000
 B94  H23   C18  C16  110.48  3.000
 B94  H22   C18  C16  109.95  3.000
 B94  N5    C18  C16  109.85  3.000
 B94  H24   N5   C19  114.97  3.000
 B94  H24   N5   C18  116.55  3.000
 B94  C19   N5   C18  128.27  3.000
 B94  O9    C19  C20  121.02  3.000
 B94  O9    C19  N5   121.42  3.000
 B94  C20   C19  N5   117.57  3.000
 B94  H26   C20  H25  106.37  3.000
 B94  H26   C20  C21  109.45  3.000
 B94  H25   C20  C21  109.58  3.000
 B94  H26   C20  C19  106.71  3.000
 B94  H25   C20  C19  109.37  3.000
 B94  C21   C20  C19  115.00  3.000
 B94  C26   C21  C22  118.45  3.000
 B94  C26   C21  C20  119.99  3.000
 B94  C22   C21  C20  121.54  3.000
 B94  H27   C22  C23  118.42  3.000
 B94  H27   C22  C21  120.51  3.000
 B94  C23   C22  C21  121.07  3.000
 B94  H28   C23  C24  120.62  3.000
 B94  H28   C23  C22  120.22  3.000
 B94  C24   C23  C22  119.16  3.000
 B94  CL1   C24  C25  119.36  3.000
 B94  CL1   C24  C23  119.59  3.000
 B94  C25   C24  C23  121.04  3.000
 B94  H29   C25  C26  120.32  3.000
 B94  H29   C25  C24  120.67  3.000
 B94  C26   C25  C24  119.00  3.000
 B94  H30   C26  C25  118.94  3.000
 B94  H30   C26  C21  119.79  3.000
 B94  C25   C26  C21  121.27  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
 B94  CONST_01  C24   C23  C22  C21     0.00   0.0  0
 B94  CONST_02  C24   C25  C26  C21     0.00   0.0  0
 B94  CONST_03  C25   C26  C21  C22     0.00   0.0  0
 B94  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 B94  CONST_05  C26   C21  C22  C23     0.00   0.0  0
 B94  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 B94  CONST_11  C31   N33  C40  N29     0.00   0.0  0
 B94  CONST_12  N33   C31  N30  N29     0.00   0.0  0
 B94  CONST_13  N33   C40  N29  N30     0.00   0.0  0
 B94  CONST_14  C40   N33  C31  N30     0.00   0.0  0
 B94  CONST_15  C40   N29  N30  C31     0.00   0.0  0
 B94  CONST_16  C23   C22  C21  C20   180.00   0.0  0
 B94  CONST_17  C25   C26  C21  C20   180.00   0.0  0
 B94  CONST_18  CL1   C24  C23  C22   180.00   0.0  0
 B94  CONST_19  CL1   C24  C25  C26   180.00   0.0  0
 B94  CONST_22  C34   N33  C40  N29   180.00   0.0  0
 B94  CONST_23  O32   C31  N30  N29   180.00   0.0  0
 B94  CONST_24  O41   C40  N29  N30   180.00   0.0  0
 B94  CONST_25  C34   N33  C31  N30   180.00   0.0  0
 B94  CONST_26  O41   C40  N33  C31   180.00   0.0  0
 B94  CONST_27  C40   N33  C31  O32   180.00   0.0  0
 B94  CONST_28  H28   C23  C22  C21   180.00   0.0  0
 B94  CONST_29  H29   C25  C26  C21   180.00   0.0  0
 B94  CONST_30  H30   C26  C21  C22   180.00   0.0  0
 B94  CONST_31  H27   C22  C23  C24   180.00   0.0  0
 B94  CONST_32  C34   N33  C31  O32     0.00   0.0  0
 B94  CONST_33  O41   C40  N33  C34     0.00   0.0  0
 B94  CONST_34  C12   C10  N9   C4    180.00   0.0  0
 B94  CONST_35  HN9   N9   C10  C12     0.00   0.0  0
 B94  CONST_36  O11   C10  N9   C4      0.00   0.0  0
 B94  CONST_37  C20   C19  N5   C18     0.00   0.0  0
 B94  CONST_38  O9    C19  N5   C18   180.00   0.0  0
 B94  CONST_39  H24   N5   C19  C20   180.00   0.0  0
 B94  CONST_40  HO7   O7   C6   C5    180.00   0.0  0
 B94  CONST_41  HO39  O39  C37  C36   180.00   0.0  0
 B94  Var_01    C15   C14  C13  C12     2.58  30.0  1
 B94  Var_02    C35   C34  N33  C31   -96.12  30.0  3
 B94  Var_03    C22   C21  C20  C19   -34.61  30.0  2
 B94  Var_04    N5    C18  C16  C15  -161.58  30.0  3
 B94  Var_05    C36   C35  C34  N33   179.43  30.0  2
 B94  Var_06    C21   C20  C19  N5    -63.93  30.0  3
 B94  Var_07    O7    C6   C5   C4    -81.71  30.0  3
 B94  Var_08    C19   N5   C18  C16   146.10  30.0  3
 B94  Var_09    C37   C36  C35  C34  -178.61  30.0  3
 B94  Var_10    O39   C37  C36  C35   -48.13  30.0  3
 B94  Var_11    H1    C1   C2   O3     26.67  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
 B94  chir_01  C4   C2   N9   C5   negativ
 B94  chir_02  C12  N30  C10  C13  positiv
 B94  chir_03  C15  N29  C14  C16  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
 B94  plan-1  C20   0.020
 B94  plan-1  C21   0.020
 B94  plan-1  C22   0.020
 B94  plan-1  C23   0.020
 B94  plan-1  C24   0.020
 B94  plan-1  C25   0.020
 B94  plan-1  C26   0.020
 B94  plan-1  CL1   0.020
 B94  plan-1  H27   0.020
 B94  plan-1  H28   0.020
 B94  plan-1  H29   0.020
 B94  plan-1  H30   0.020
 B94  plan-2  C5    0.020
 B94  plan-2  C6    0.020
 B94  plan-2  O7    0.020
 B94  plan-2  O8    0.020
 B94  plan-2  HO7   0.020
 B94  plan-3  C36   0.020
 B94  plan-3  C37   0.020
 B94  plan-3  O38   0.020
 B94  plan-3  O39   0.020
 B94  plan-3  HO39  0.020
 B94  plan-4  C4    0.020
 B94  plan-4  N9    0.020
 B94  plan-4  C10   0.020
 B94  plan-4  O11   0.020
 B94  plan-4  C12   0.020
 B94  plan-4  HN9   0.020
 B94  plan-5  C18   0.020
 B94  plan-5  N5    0.020
 B94  plan-5  C19   0.020
 B94  plan-5  C20   0.020
 B94  plan-5  O9    0.020
 B94  plan-5  H24   0.020
 B94  plan-6  C1    0.020
 B94  plan-6  C2    0.020
 B94  plan-6  O3    0.020
 B94  plan-6  C4    0.020
 B94  plan-7  C12   0.020
 B94  plan-7  C15   0.020
 B94  plan-7  N29   0.020
 B94  plan-7  N30   0.020
 B94  plan-7  C31   0.020
 B94  plan-7  O32   0.020
 B94  plan-7  N33   0.020
 B94  plan-7  C34   0.020
 B94  plan-7  C40   0.020
 B94  plan-7  O41   0.020

