# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:02:26 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6
#
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
 82B  82B  3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide  ligand  66  36  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_82B
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
 82B  O22   O   O     0  -0.535  -4.5715  -1.8838  -0.0280
 82B  C20   C   C     0   0.765  -3.5395  -1.2233  -0.0797
 82B  N21   N   NH1   0  -0.720  -3.5507   0.1333   0.0522
 82B  C24   C   CH1   0  -0.145  -4.8038   0.8480   0.0894
 82B  C25   C   CR6   0   0.165  -5.5957   0.5955   1.3496
 82B  C30   C   CR16  0  -0.318  -6.9851   0.6197   1.3047
 82B  C29   C   CR16  0  -0.243  -7.7370   0.4612   2.4618
 82B  C28   C   CR16  0  -0.271  -7.1033   0.2718   3.6823
 82B  C27   C   CR16  0  -0.242  -5.7146   0.2480   3.7353
 82B  C26   C   CR16  0  -0.302  -4.9671   0.4129   2.5776
 82B  C23   C   CH2   0  -0.276  -4.4758   2.3452  -0.0028
 82B  N31   N   NR5   0  -0.447  -3.5257   2.6246  -1.0488
 82B  C36   C   CH2   0  -0.268  -3.0109   3.9847  -1.0346
 82B  C35   C   CH2   0  -0.473  -2.3077   4.1398  -2.3901
 82B  C34   C   CH2   0  -0.456  -2.8562   2.9811  -3.2477
 82B  C33   C   CH2   0  -0.281  -3.9896   2.4038  -2.4070
 82B  N8    N   NR5   0  -0.619  -2.3108  -1.7849  -0.2390
 82B  C4    C   CR5   0   0.221  -2.0920  -3.2219  -0.3655
 82B  C19   C   CH2   0  -0.477  -2.8614  -4.2941   0.3433
 82B  C18   C   CH2   0  -0.475  -2.9421  -4.1677  -1.1549
 82B  C7    C   CH2   0  -0.340  -1.0736  -0.9829  -0.2460
 82B  C6    C   CR55  0  -0.169  -0.0446  -2.0433  -0.3691
 82B  C5    C   CR55  0   0.186  -0.6264  -3.2995  -0.4440
 82B  N1    N   N     0  -0.304   0.2422  -4.2737  -0.5678
 82B  C3    C   CR5   0   0.587   1.3054  -2.2899  -0.4568
 82B  N2    N   NR15  0  -0.506   1.4244  -3.6325  -0.5714
 82B  N9    N   NH1   0  -0.755   2.3560  -1.3958  -0.4359
 82B  C10   C   C     0   0.533   3.6729  -1.7135  -0.5832
 82B  O12   O   O     0  -0.471   4.0506  -2.8712  -0.6848
 82B  C11   C   CR5   0   0.238   4.5754  -0.5636  -0.6179
 82B  N16   N   NR5   0  -0.463   5.9348  -0.6786  -0.4827
 82B  C32   C   CH3   0  -0.509   6.7107  -1.8814  -0.2298
 82B  C15   C   CR15  0  -0.021   6.4948   0.5438  -0.5884
 82B  C14   C   CR5   0  -0.177   5.4901   1.4609  -0.8037
 82B  BR    BR  BR    0  -0.044   5.7316   3.2940  -1.0377
 82B  C13   C   CR15  0  -0.371   4.2730   0.7723  -0.8238
 82B  H21   H   HNH1  0   0.403  -2.7908   0.6920  -0.3156
 82B  H24   H   HCH1  0   0.253  -5.4335   0.5702  -0.7647
 82B  H231  H   HCH2  0   0.221  -5.4204   2.8995  -0.1224
 82B  H232  H   HCH2  0   0.246  -4.0372   2.6658   0.9470
 82B  H30   H   HCR6  0   0.245  -7.4871   0.7609   0.3540
 82B  H26   H   HCR6  0   0.243  -3.8853   0.3927   2.6284
 82B  H29   H   HCR6  0   0.253  -8.8180   0.4784   2.4076
 82B  H28   H   HCR6  0   0.253  -7.6863   0.1405   4.5848
 82B  H27   H   HCR6  0   0.252  -5.2115   0.0981   4.6823
 82B  H361  H   HCH2  0   0.198  -3.8265   4.7194  -0.9454
 82B  H362  H   HCH2  0   0.235  -2.3442   4.1352  -0.1831
 82B  H331  H   HCH2  0   0.238  -4.1639   1.3442  -2.6033
 82B  H332  H   HCH2  0   0.201  -4.9343   2.9358  -2.6087
 82B  H351  H   HCH2  0   0.235  -2.5286   5.1122  -2.8291
 82B  H352  H   HCH2  0   0.238  -1.2249   4.0730  -2.2871
 82B  H341  H   HCH2  0   0.235  -3.2007   3.3049  -4.2291
 82B  H342  H   HCH2  0   0.233  -2.0875   2.2230  -3.4037
 82B  H71C  H   HCH2  0   0.255  -1.0551  -0.2863  -1.0922
 82B  H72C  H   HCH2  0   0.265  -0.9841  -0.3940   0.6720
 82B  H191  H   HCH2  0   0.252  -2.2813  -5.1063   0.7646
 82B  H192  H   HCH2  0   0.270  -3.7367  -4.0183   0.9115
 82B  H181  H   HCH2  0   0.268  -3.8699  -3.8061  -1.5735
 82B  H182  H   HCH2  0   0.252  -2.4231  -4.8952  -1.7679
 82B  H2    H   HNR5  0   0.425   2.2863  -4.1466  -0.6586
 82B  H9    H   HNH1  0   0.434   2.0971  -0.4362  -0.2699
 82B  H13   H   HCR5  0   0.284   3.2995   1.2033  -0.9982
 82B  H321  H   HCH3  0   0.264   6.6485  -2.5693  -1.0672
 82B  H322  H   HCH3  0   0.261   7.7464  -1.5862  -0.0907
 82B  H323  H   HCH3  0   0.263   6.3669  -2.3810   0.6719
 82B  H15   H   HCR5  0   0.310   7.5599   0.6851  -0.5021

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
 82B  O22  C20   double    1.226  0.020  1.226
 82B  C20  N21   single    1.363  0.020  1.363
 82B  C20  N8    single    1.360  0.020  1.360
 82B  N21  C24   single    1.443  0.020  1.443
 82B  C24  C25   single    1.510  0.020  1.510
 82B  C24  C23   single    1.535  0.020  1.535
 82B  C25  C30   aromatic  1.390  0.020  1.390
 82B  C25  C26   aromatic  1.392  0.020  1.392
 82B  C30  C29   aromatic  1.389  0.020  1.389
 82B  C29  C28   aromatic  1.388  0.020  1.388
 82B  C28  C27   aromatic  1.390  0.020  1.390
 82B  C27  C26   aromatic  1.388  0.020  1.388
 82B  C23  N31   single    1.441  0.020  1.441
 82B  N31  C36   single    1.454  0.020  1.454
 82B  N31  C33   single    1.452  0.020  1.452
 82B  C36  C35   single    1.535  0.020  1.535
 82B  C35  C34   single    1.542  0.020  1.542
 82B  C34  C33   single    1.525  0.020  1.525
 82B  N8   C4    single    1.459  0.020  1.459
 82B  N8   C7    single    1.474  0.020  1.474
 82B  C4   C19   single    1.498  0.020  1.498
 82B  C4   C18   single    1.497  0.020  1.497
 82B  C4   C5    single    1.470  0.020  1.470
 82B  C19  C18   single    1.506  0.020  1.506
 82B  C7   C6    single    1.483  0.020  1.483
 82B  C6   C5    aromatic  1.386  0.020  1.386
 82B  C6   C3    aromatic  1.375  0.020  1.375
 82B  C5   N1    aromatic  1.311  0.020  1.311
 82B  N1   N2    aromatic  1.345  0.020  1.345
 82B  C3   N2    aromatic  1.353  0.020  1.353
 82B  C3   N9    single    1.380  0.020  1.380
 82B  N9   C10   single    1.363  0.020  1.363
 82B  C10  O12   double    1.222  0.020  1.222
 82B  C10  C11   single    1.462  0.020  1.462
 82B  C11  N16   aromatic  1.371  0.020  1.371
 82B  C11  C13   aromatic  1.385  0.020  1.385
 82B  N16  C32   single    1.454  0.020  1.454
 82B  N16  C15   aromatic  1.349  0.020  1.349
 82B  C15  C14   aromatic  1.377  0.020  1.377
 82B  C14  BR    single    1.864  0.020  1.864
 82B  C14  C13   aromatic  1.399  0.020  1.399
 82B  N21  H21   single    0.890  0.020  1.040
 82B  C24  H24   single    0.970  0.020  1.090
 82B  C23  H231  single    0.970  0.020  1.090
 82B  C23  H232  single    0.970  0.020  1.090
 82B  C30  H30   single    0.930  0.020  1.080
 82B  C26  H26   single    0.930  0.020  1.080
 82B  C29  H29   single    0.930  0.020  1.080
 82B  C28  H28   single    0.930  0.020  1.080
 82B  C27  H27   single    0.930  0.020  1.080
 82B  C36  H361  single    0.970  0.020  1.090
 82B  C36  H362  single    0.970  0.020  1.090
 82B  C33  H331  single    0.970  0.020  1.090
 82B  C33  H332  single    0.970  0.020  1.090
 82B  C35  H351  single    0.970  0.020  1.090
 82B  C35  H352  single    0.970  0.020  1.090
 82B  C34  H341  single    0.970  0.020  1.090
 82B  C34  H342  single    0.970  0.020  1.090
 82B  C7   H71C  single    0.970  0.020  1.090
 82B  C7   H72C  single    0.970  0.020  1.090
 82B  C19  H191  single    0.970  0.020  1.090
 82B  C19  H192  single    0.970  0.020  1.090
 82B  C18  H181  single    0.970  0.020  1.090
 82B  C18  H182  single    0.970  0.020  1.090
 82B  N2   H2    single    0.860  0.020  1.020
 82B  N9   H9    single    0.860  0.020  1.020
 82B  C13  H13   single    0.930  0.020  1.080
 82B  C32  H321  single    0.970  0.020  1.090
 82B  C32  H322  single    0.970  0.020  1.090
 82B  C32  H323  single    0.970  0.020  1.090
 82B  C15  H15   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
 82B  N8    C20  N21   115.45  3.000
 82B  N8    C20  O22   122.86  3.000
 82B  N21   C20  O22   121.68  3.000
 82B  H21   N21  C24   112.82  3.000
 82B  H21   N21  C20   120.53  3.000
 82B  C24   N21  C20   120.17  3.000
 82B  H24   C24  C23   108.83  3.000
 82B  H24   C24  C25   107.85  3.000
 82B  C23   C24  C25   108.98  3.000
 82B  H24   C24  N21   110.67  3.000
 82B  C23   C24  N21   107.21  3.000
 82B  C25   C24  N21   113.22  3.000
 82B  C26   C25  C30   118.83  3.000
 82B  C26   C25  C24   121.45  3.000
 82B  C30   C25  C24   119.63  3.000
 82B  H30   C30  C29   119.65  3.000
 82B  H30   C30  C25   119.56  3.000
 82B  C29   C30  C25   120.80  3.000
 82B  H29   C29  C28   120.14  3.000
 82B  H29   C29  C30   119.80  3.000
 82B  C28   C29  C30   120.06  3.000
 82B  H28   C28  C27   120.28  3.000
 82B  H28   C28  C29   120.24  3.000
 82B  C27   C28  C29   119.47  3.000
 82B  H27   C27  C26   119.72  3.000
 82B  H27   C27  C28   120.00  3.000
 82B  C26   C27  C28   120.28  3.000
 82B  H26   C26  C27   119.78  3.000
 82B  H26   C26  C25   119.66  3.000
 82B  C27   C26  C25   120.56  3.000
 82B  H232  C23  H231  106.89  3.000
 82B  H232  C23  N31   108.00  3.000
 82B  H231  C23  N31   112.90  3.000
 82B  H232  C23  C24   108.62  3.000
 82B  H231  C23  C24   108.30  3.000
 82B  N31   C23  C24   111.94  3.000
 82B  C33   N31  C36   105.33  3.000
 82B  C33   N31  C23   116.04  3.000
 82B  C36   N31  C23   114.07  3.000
 82B  H362  C36  H361  107.28  3.000
 82B  H362  C36  C35   113.27  3.000
 82B  H361  C36  C35   110.09  3.000
 82B  H362  C36  N31   110.65  3.000
 82B  H361  C36  N31   111.25  3.000
 82B  C35   C36  N31   104.36  3.000
 82B  H352  C35  H351  107.11  3.000
 82B  H352  C35  C34   111.09  3.000
 82B  H351  C35  C34   111.98  3.000
 82B  H352  C35  C36   111.45  3.000
 82B  H351  C35  C36   110.68  3.000
 82B  C34   C35  C36   104.61  3.000
 82B  H342  C34  H341  107.49  3.000
 82B  H342  C34  C33   109.85  3.000
 82B  H341  C34  C33   111.98  3.000
 82B  H342  C34  C35   110.55  3.000
 82B  H341  C34  C35   112.96  3.000
 82B  C33   C34  C35   104.01  3.000
 82B  H332  C33  H331  107.37  3.000
 82B  H332  C33  C34   110.69  3.000
 82B  H331  C33  C34   112.77  3.000
 82B  H332  C33  N31   111.81  3.000
 82B  H331  C33  N31   111.52  3.000
 82B  C34   C33  N31   102.75  3.000
 82B  C7    N8   C4    114.17  3.000
 82B  C7    N8   C20   122.27  3.000
 82B  C4    N8   C20   123.52  3.000
 82B  C5    C4   C18   120.32  3.000
 82B  C5    C4   C19   119.98  3.000
 82B  C18   C4   C19    60.37  3.000
 82B  C5    C4   N8    101.90  3.000
 82B  C18   C4   N8    125.65  3.000
 82B  C19   C4   N8    125.93  3.000
 82B  H192  C19  H191  114.90  3.000
 82B  H192  C19  C18   117.32  3.000
 82B  H191  C19  C18   118.59  3.000
 82B  H192  C19  C4    118.86  3.000
 82B  H191  C19  C4    116.46  3.000
 82B  C18   C19  C4     59.78  3.000
 82B  H182  C18  H181  114.64  3.000
 82B  H182  C18  C19   118.74  3.000
 82B  H181  C18  C19   117.37  3.000
 82B  H182  C18  C4    116.78  3.000
 82B  H181  C18  C4    118.73  3.000
 82B  C19   C18  C4     59.86  3.000
 82B  H72C  C7   H71C  107.71  3.000
 82B  H72C  C7   C6    113.44  3.000
 82B  H71C  C7   C6    112.25  3.000
 82B  H72C  C7   N8    110.94  3.000
 82B  H71C  C7   N8    111.32  3.000
 82B  C6    C7   N8    101.17  3.000
 82B  C3    C6   C5    104.25  3.000
 82B  C3    C6   C7    144.57  3.000
 82B  C5    C6   C7    111.17  3.000
 82B  N1    C5   C6    113.60  3.000
 82B  N1    C5   C4    134.82  3.000
 82B  C6    C5   C4    111.58  3.000
 82B  N2    N1   C5    103.20  3.000
 82B  N9    C3   N2    125.28  3.000
 82B  N9    C3   C6    129.07  3.000
 82B  N2    C3   C6    105.65  3.000
 82B  H2    N2   C3    126.10  3.000
 82B  H2    N2   N1    120.60  3.000
 82B  C3    N2   N1    113.30  3.000
 82B  H9    N9   C10   119.22  3.000
 82B  H9    N9   C3    115.09  3.000
 82B  C10   N9   C3    125.67  3.000
 82B  C11   C10  O12   123.53  3.000
 82B  C11   C10  N9    114.56  3.000
 82B  O12   C10  N9    121.91  3.000
 82B  C13   C11  N16   108.18  3.000
 82B  C13   C11  C10   128.85  3.000
 82B  N16   C11  C10   122.94  3.000
 82B  C15   N16  C32   122.82  3.000
 82B  C15   N16  C11   109.15  3.000
 82B  C32   N16  C11   128.02  3.000
 82B  H323  C32  H322  108.70  3.000
 82B  H323  C32  H321  109.31  3.000
 82B  H322  C32  H321  109.01  3.000
 82B  H323  C32  N16   110.85  3.000
 82B  H322  C32  N16   107.84  3.000
 82B  H321  C32  N16   111.07  3.000
 82B  H15   C15  C14   130.25  3.000
 82B  H15   C15  N16   121.52  3.000
 82B  C14   C15  N16   108.23  3.000
 82B  C13   C14  BR    126.53  3.000
 82B  C13   C14  C15   108.01  3.000
 82B  BR    C14  C15   125.46  3.000
 82B  H13   C13  C14   126.22  3.000
 82B  H13   C13  C11   127.33  3.000
 82B  C14   C13  C11   106.43  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
 82B  CONST_01  C28   C29  C30  C25     0.00   0.0  0
 82B  CONST_02  C28   C27  C26  C25     0.00   0.0  0
 82B  CONST_03  C27   C26  C25  C30     0.00   0.0  0
 82B  CONST_04  C27   C28  C29  C30     0.00   0.0  0
 82B  CONST_05  C26   C25  C30  C29     0.00   0.0  0
 82B  CONST_06  C26   C27  C28  C29     0.00   0.0  0
 82B  CONST_07  N2    N1   C5   C6      0.00   0.0  0
 82B  CONST_08  N1    N2   C3   C6      0.00   0.0  0
 82B  CONST_09  N2    C3   C6   C5      0.00   0.0  0
 82B  CONST_10  C3    N2   N1   C5      0.00   0.0  0
 82B  CONST_11  C3    C6   C5   N1      0.00   0.0  0
 82B  CONST_12  C14   C15  N16  C11     0.00   0.0  0
 82B  CONST_13  C15   C14  C13  C11     0.00   0.0  0
 82B  CONST_14  C14   C13  C11  N16     0.00   0.0  0
 82B  CONST_15  C13   C14  C15  N16     0.00   0.0  0
 82B  CONST_16  C13   C11  N16  C15     0.00   0.0  0
 82B  CONST_17  C29   C30  C25  C24   180.00   0.0  0
 82B  CONST_18  C27   C26  C25  C24   180.00   0.0  0
 82B  CONST_19  N9    C3   C6   C7      0.00   0.0  0
 82B  CONST_20  N9    C3   C6   C5    180.00   0.0  0
 82B  CONST_21  N9    C3   N2   N1    180.00   0.0  0
 82B  CONST_22  C15   N16  C11  C10   180.00   0.0  0
 82B  CONST_23  C14   C13  C11  C10   180.00   0.0  0
 82B  CONST_24  BR    C14  C13  C11   180.00   0.0  0
 82B  CONST_25  BR    C14  C15  N16   180.00   0.0  0
 82B  CONST_26  C13   C11  N16  C32   180.00   0.0  0
 82B  CONST_27  C14   C15  N16  C32   180.00   0.0  0
 82B  CONST_28  H29   C29  C30  C25   180.00   0.0  0
 82B  CONST_29  H27   C27  C26  C25   180.00   0.0  0
 82B  CONST_30  H26   C26  C25  C30   180.00   0.0  0
 82B  CONST_31  H28   C28  C29  C30   180.00   0.0  0
 82B  CONST_32  H30   C30  C29  C28   180.00   0.0  0
 82B  CONST_33  H2    N2   C3   C6    180.00   0.0  0
 82B  CONST_34  H15   C15  N16  C11   180.00   0.0  0
 82B  CONST_35  H13   C13  C11  N16   180.00   0.0  0
 82B  CONST_36  C4    N8   C20  O22     0.00   0.0  0
 82B  CONST_37  C7    N8   C20  O22   180.00   0.0  0
 82B  CONST_38  C11   C10  N9   C3    180.00   0.0  0
 82B  CONST_39  C10   N9   C3   C6    180.00   0.0  0
 82B  CONST_40  C10   N9   C3   N2      0.00   0.0  0
 82B  CONST_41  C4    N8   C20  N21   180.00   0.0  0
 82B  CONST_42  C7    N8   C20  N21     0.00   0.0  0
 82B  CONST_43  H9    N9   C3   C6      0.00   0.0  0
 82B  CONST_44  O12   C10  N9   C3      0.00   0.0  0
 82B  CONST_45  N8    C20  N21  C24   180.00   0.0  0
 82B  CONST_47  C24   N21  C20  O22     0.00   0.0  0
 82B  Var_01    C34   C35  C36  N31    17.01  30.0  1
 82B  Var_02    C35   C34  C33  N31   -32.13  30.0  1
 82B  Var_03    C34   C33  N31  C36    44.56  30.0  1
 82B  Var_04    C33   C34  C35  C36     9.17  30.0  1
 82B  Var_05    C33   N31  C36  C35   -38.63  30.0  1
 82B  Var_06    C18   C19  C4   N8    114.58  30.0  3
 82B  Var_07    C6    C5   C4   N8      0.10  30.0  1
 82B  Var_08    C5    C6   C7   N8      0.81  30.0  1
 82B  Var_09    C6    C7   N8   C4     -0.77  30.0  1
 82B  Var_10    C7    N8   C4   C19   142.02  30.0  1
 82B  Var_11    C36   N31  C23  C24  -170.19  30.0  3
 82B  Var_12    N16   C11  C10  N9    166.16  30.0  2
 82B  Var_13    H321  C32  N16  C11    65.82  30.0  2

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
 82B  chir_01  C24  N21  C25  C23  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
 82B  plan-1  C10  0.020
 82B  plan-1  C11  0.020
 82B  plan-1  N16  0.020
 82B  plan-1  C32  0.020
 82B  plan-1  C15  0.020
 82B  plan-1  C14  0.020
 82B  plan-1  BR   0.020
 82B  plan-1  C13  0.020
 82B  plan-1  H13  0.020
 82B  plan-1  H15  0.020
 82B  plan-2  C24  0.020
 82B  plan-2  C25  0.020
 82B  plan-2  C30  0.020
 82B  plan-2  C29  0.020
 82B  plan-2  C28  0.020
 82B  plan-2  C27  0.020
 82B  plan-2  C26  0.020
 82B  plan-2  H30  0.020
 82B  plan-2  H26  0.020
 82B  plan-2  H29  0.020
 82B  plan-2  H28  0.020
 82B  plan-2  H27  0.020
 82B  plan-3  O22  0.020
 82B  plan-3  C20  0.020
 82B  plan-3  N21  0.020
 82B  plan-3  C24  0.020
 82B  plan-3  N8   0.020
 82B  plan-3  C4   0.020
 82B  plan-3  C7   0.020
 82B  plan-3  H21  0.020
 82B  plan-4  C3   0.020
 82B  plan-4  N9   0.020
 82B  plan-4  C10  0.020
 82B  plan-4  O12  0.020
 82B  plan-4  C11  0.020
 82B  plan-4  H9   0.020
 82B  plan-5  C4   0.020
 82B  plan-5  C7   0.020
 82B  plan-5  C6   0.020
 82B  plan-5  C5   0.020
 82B  plan-5  N1   0.020
 82B  plan-5  C3   0.020
 82B  plan-5  N2   0.020
 82B  plan-5  N9   0.020
 82B  plan-5  H2   0.020

