# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:06:51 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-[(2S)-1-{[(6-chloro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC4=CC(=O)Nc5ccc(Cl)cc45
#
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
 R9B  R9B  N-[(2S)-1-{[(6-chloro-2-oxo-1,2-dihydroquinolin-4-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide  ligand  62  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R9B
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
 R9B  C27   C   C     0   0.558   1.4138   0.7334   0.3140
 R9B  O28   O   O     0  -0.478   1.0370   1.0236   1.4399
 R9B  C15   C   CR6   0  -0.031   2.6836  -0.0208   0.0981
 R9B  C16   C   CR16  0  -0.290   3.4177   0.0424  -1.0946
 R9B  C17   C   CR16  0  -0.306   4.5901  -0.6595  -1.2449
 R9B  C20   C   CR66  0   0.398   5.0665  -1.4553  -0.1979
 R9B  C19   C   CR66  0  -0.038   4.3525  -1.5148   1.0086
 R9B  C18   C   CR16  0  -0.329   3.1706  -0.7855   1.1422
 R9B  C24   C   CR6   0   0.481   4.8953  -2.3414   2.0610
 R9B  C23   C   CR16  0  -0.590   6.0493  -3.0294   1.8731
 R9B  C22   C   CR6   0   0.519   6.7775  -2.9741   0.6307
 R9B  O26   O   O     0  -0.496   7.8199  -3.5791   0.4111
 R9B  N21   N   NR16  0  -0.764   6.2182  -2.1722  -0.3387
 R9B  O25   O   OH1   0  -0.595   4.1907  -2.3664   3.1878
 R9B  N29   N   NH1   0  -0.653   0.7213   1.0455  -0.7984
 R9B  C30   C   CH1   0  -0.214  -0.4386   1.8938  -0.7989
 R9B  C31   C   C     0   0.579  -1.5506   1.2262  -1.5995
 R9B  O32   O   O     0  -0.488  -1.3029   0.5579  -2.5917
 R9B  C33   C   CH2   0  -0.517  -0.1227   3.2713  -1.4161
 R9B  C34   C   CR6   0   0.144   0.9854   3.9544  -0.6689
 R9B  C35   C   CR16  0  -0.310   2.3034   3.8593  -1.1056
 R9B  C39   C   CR16  0  -0.295   0.7212   4.6528   0.5070
 R9B  C36   C   CR16  0  -0.239   3.3360   4.4434  -0.3835
 R9B  C38   C   CR16  0  -0.242   1.7485   5.2408   1.2304
 R9B  C37   C   CR16  0  -0.271   3.0615   5.1348   0.7883
 R9B  C1    C   CR16  0  -0.319  -5.0256  -2.9577   1.0072
 R9B  C2    C   CR16  0  -0.219  -3.8929  -3.5996   0.5628
 R9B  C3    C   CR6   0  -0.042  -3.0696  -2.9721  -0.3720
 R9B  C4    C   CR16  0  -0.297  -3.3664  -1.7183  -0.8524
 R9B  CL5   CL  CL    0  -0.123  -1.6505  -3.7909  -0.9348
 R9B  C6    C   CR66  0   0.004  -4.5095  -1.0455  -0.4008
 R9B  C7    C   CR66  0   0.399  -5.3444  -1.6828   0.5303
 R9B  N8    N   NR16  0  -0.758  -6.4782  -1.0502   0.9658
 R9B  C9    C   CR6   0   0.539  -6.9066   0.1820   0.5539
 R9B  C10   C   CR16  0  -0.529  -6.0247   0.8384  -0.3965
 R9B  C11   C   CR6   0   0.272  -4.8873   0.2740  -0.8521
 R9B  C13   C   CH2   0  -0.402  -4.0043   1.0405  -1.8008
 R9B  N14   N   NH1   0  -0.623  -2.7884   1.4619  -1.1402
 R9B  H16   H   HCR6  0   0.262   3.0938   0.6685  -1.9160
 R9B  H18   H   HCR6  0   0.272   2.6191  -0.8228   2.0715
 R9B  H17   H   HCR6  0   0.287   5.1490  -0.5971  -2.1697
 R9B  H21   H   HNR6  0   0.417   6.7052  -2.1260  -1.2238
 R9B  H23   H   HCR6  0   0.287   6.4623  -3.6498   2.6583
 R9B  H25   H   HOH1  0   0.490   4.6074  -2.9400   3.8436
 R9B  H29   H   HNH1  0   0.403   1.0279   0.7016  -1.6945
 R9B  H30   H   HCH1  0   0.295  -0.7532   2.0296   0.2364
 R9B  H331  H   HCH2  0   0.266   0.1539   3.1337  -2.4644
 R9B  H332  H   HCH2  0   0.269  -1.0298   3.8799  -1.4012
 R9B  H35   H   HCR6  0   0.246   2.5282   3.3324  -2.0258
 R9B  H39   H   HCR6  0   0.246  -0.2998   4.7392   0.8611
 R9B  H36   H   HCR6  0   0.253   4.3551   4.3591  -0.7387
 R9B  H38   H   HCR6  0   0.253   1.5242   5.7836   2.1398
 R9B  H37   H   HCR6  0   0.254   3.8643   5.5931   1.3514
 R9B  H1    H   HCR6  0   0.290  -5.6721  -3.4437   1.7268
 R9B  H2    H   HCR6  0   0.291  -3.6502  -4.5858   0.9335
 R9B  H4    H   HCR6  0   0.279  -2.7179  -1.2638  -1.5886
 R9B  H8    H   HNR6  0   0.419  -7.0618  -1.5311   1.6383
 R9B  H10   H   HCR6  0   0.281  -6.3196   1.8263  -0.7266
 R9B  H131  H   HCH2  0   0.285  -3.7401   0.4335  -2.6660
 R9B  H132  H   HCH2  0   0.293  -4.5445   1.9119  -2.1737
 R9B  H14   H   HNH1  0   0.412  -2.8943   2.0389  -0.3198
 R9B  O12   O   O     0  -0.486  -7.9437   0.6724   0.9798

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
 R9B  C1   C2    aromatic  1.376  0.020  1.376
 R9B  C1   C7    aromatic  1.398  0.020  1.398
 R9B  C2   C3    aromatic  1.395  0.020  1.395
 R9B  C3   C4    aromatic  1.375  0.020  1.375
 R9B  C3   CL5   single    1.732  0.020  1.732
 R9B  C4   C6    aromatic  1.401  0.020  1.401
 R9B  C6   C7    aromatic  1.404  0.020  1.404
 R9B  C6   C11   single    1.445  0.020  1.445
 R9B  C7   N8    single    1.369  0.020  1.369
 R9B  N8   C9    single    1.368  0.020  1.368
 R9B  C9   C10   single    1.453  0.020  1.453
 R9B  C9   O12   double    1.224  0.020  1.224
 R9B  C10  C11   double    1.349  0.020  1.349
 R9B  C11  C13   single    1.506  0.020  1.506
 R9B  C13  N14   single    1.447  0.020  1.447
 R9B  N14  C31   single    1.341  0.020  1.341
 R9B  C15  C16   aromatic  1.402  0.020  1.402
 R9B  C15  C18   aromatic  1.383  0.020  1.383
 R9B  C15  C27   single    1.493  0.020  1.493
 R9B  C16  C17   aromatic  1.375  0.020  1.375
 R9B  C17  C20   aromatic  1.399  0.020  1.399
 R9B  C18  C19   aromatic  1.395  0.020  1.395
 R9B  C19  C20   aromatic  1.403  0.020  1.403
 R9B  C19  C24   single    1.444  0.020  1.444
 R9B  C20  N21   single    1.364  0.020  1.364
 R9B  N21  C22   single    1.377  0.020  1.377
 R9B  C22  C23   single    1.441  0.020  1.441
 R9B  C22  O26   double    1.225  0.020  1.225
 R9B  C23  C24   double    1.357  0.020  1.357
 R9B  C24  O25   single    1.329  0.020  1.329
 R9B  C27  O28   double    1.222  0.020  1.222
 R9B  C27  N29   single    1.347  0.020  1.347
 R9B  N29  C30   single    1.437  0.020  1.437
 R9B  C30  C31   single    1.524  0.020  1.524
 R9B  C30  C33   single    1.542  0.020  1.542
 R9B  C31  O32   double    1.222  0.020  1.222
 R9B  C33  C34   single    1.501  0.020  1.501
 R9B  C34  C35   aromatic  1.392  0.020  1.392
 R9B  C34  C39   aromatic  1.393  0.020  1.393
 R9B  C35  C36   aromatic  1.389  0.020  1.389
 R9B  C36  C37   aromatic  1.388  0.020  1.388
 R9B  C37  C38   aromatic  1.390  0.020  1.390
 R9B  C38  C39   aromatic  1.387  0.020  1.387
 R9B  C1   H1    single    0.930  0.020  1.080
 R9B  C2   H2    single    0.930  0.020  1.080
 R9B  C4   H4    single    0.930  0.020  1.080
 R9B  N8   H8    single    0.860  0.020  1.020
 R9B  C10  H10   single    0.930  0.020  1.080
 R9B  C13  H131  single    0.970  0.020  1.090
 R9B  C13  H132  single    0.970  0.020  1.090
 R9B  N14  H14   single    0.860  0.020  1.020
 R9B  C16  H16   single    0.930  0.020  1.080
 R9B  C18  H18   single    0.930  0.020  1.080
 R9B  C17  H17   single    0.930  0.020  1.080
 R9B  N21  H21   single    0.860  0.020  1.020
 R9B  C23  H23   single    0.930  0.020  1.080
 R9B  O25  H25   single    0.850  0.020  0.980
 R9B  N29  H29   single    0.860  0.020  1.020
 R9B  C30  H30   single    0.970  0.020  1.090
 R9B  C33  H331  single    0.970  0.020  1.090
 R9B  C33  H332  single    0.970  0.020  1.090
 R9B  C35  H35   single    0.930  0.020  1.080
 R9B  C39  H39   single    0.930  0.020  1.080
 R9B  C36  H36   single    0.930  0.020  1.080
 R9B  C37  H37   single    0.930  0.020  1.080
 R9B  C38  H38   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
 R9B  N29   C27  C15   115.78  3.000
 R9B  N29   C27  O28   123.18  3.000
 R9B  C15   C27  O28   121.03  3.000
 R9B  C18   C15  C16   118.87  3.000
 R9B  C18   C15  C27   118.02  3.000
 R9B  C16   C15  C27   123.08  3.000
 R9B  H16   C16  C17   117.88  3.000
 R9B  H16   C16  C15   121.00  3.000
 R9B  C17   C16  C15   121.10  3.000
 R9B  H17   C17  C20   119.77  3.000
 R9B  H17   C17  C16   120.29  3.000
 R9B  C20   C17  C16   119.94  3.000
 R9B  N21   C20  C19   119.75  3.000
 R9B  N21   C20  C17   120.62  3.000
 R9B  C19   C20  C17   119.63  3.000
 R9B  C24   C19  C18   123.22  3.000
 R9B  C24   C19  C20   117.36  3.000
 R9B  C18   C19  C20   119.42  3.000
 R9B  H18   C18  C19   119.75  3.000
 R9B  H18   C18  C15   119.24  3.000
 R9B  C19   C18  C15   121.01  3.000
 R9B  O25   C24  C23   123.97  3.000
 R9B  O25   C24  C19   115.42  3.000
 R9B  C23   C24  C19   120.60  3.000
 R9B  H23   C23  C22   117.03  3.000
 R9B  H23   C23  C24   120.98  3.000
 R9B  C22   C23  C24   121.99  3.000
 R9B  N21   C22  O26   120.47  3.000
 R9B  O26   C22  C23   124.44  3.000
 R9B  N21   C22  C23   115.09  3.000
 R9B  H21   N21  C22   116.56  3.000
 R9B  H21   N21  C20   118.23  3.000
 R9B  C22   N21  C20   125.21  3.000
 R9B  H25   O25  C24   110.99  3.000
 R9B  H29   N29  C30   116.54  3.000
 R9B  H29   N29  C27   119.93  3.000
 R9B  C30   N29  C27   123.51  3.000
 R9B  H30   C30  C33   109.14  3.000
 R9B  H30   C30  C31   110.04  3.000
 R9B  C33   C30  C31   109.30  3.000
 R9B  H30   C30  N29   107.82  3.000
 R9B  C33   C30  N29   111.23  3.000
 R9B  C31   C30  N29   109.30  3.000
 R9B  N14   C31  O32   124.16  3.000
 R9B  O32   C31  C30   121.22  3.000
 R9B  N14   C31  C30   114.61  3.000
 R9B  H332  C33  H331  107.06  3.000
 R9B  H332  C33  C34   110.65  3.000
 R9B  H331  C33  C34   110.36  3.000
 R9B  H332  C33  C30   108.79  3.000
 R9B  H331  C33  C30   108.87  3.000
 R9B  C34   C33  C30   111.01  3.000
 R9B  C39   C34  C35   118.61  3.000
 R9B  C39   C34  C33   120.56  3.000
 R9B  C35   C34  C33   120.78  3.000
 R9B  H35   C35  C36   119.45  3.000
 R9B  H35   C35  C34   119.74  3.000
 R9B  C36   C35  C34   120.81  3.000
 R9B  H39   C39  C38   119.55  3.000
 R9B  H39   C39  C34   119.63  3.000
 R9B  C38   C39  C34   120.82  3.000
 R9B  H36   C36  C37   120.13  3.000
 R9B  H36   C36  C35   119.77  3.000
 R9B  C37   C36  C35   120.09  3.000
 R9B  H38   C38  C37   120.09  3.000
 R9B  H38   C38  C39   119.82  3.000
 R9B  C37   C38  C39   120.10  3.000
 R9B  H37   C37  C38   120.20  3.000
 R9B  H37   C37  C36   120.23  3.000
 R9B  C38   C37  C36   119.57  3.000
 R9B  H1    C1   C7    119.99  3.000
 R9B  H1    C1   C2    119.80  3.000
 R9B  C7    C1   C2    120.20  3.000
 R9B  H2    C2   C3    120.51  3.000
 R9B  H2    C2   C1    119.98  3.000
 R9B  C3    C2   C1    119.51  3.000
 R9B  CL5   C3   C4    119.62  3.000
 R9B  CL5   C3   C2    119.25  3.000
 R9B  C4    C3   C2    121.13  3.000
 R9B  H4    C4   C6    120.46  3.000
 R9B  H4    C4   C3    119.46  3.000
 R9B  C6    C4   C3    120.08  3.000
 R9B  C11   C6   C7    117.80  3.000
 R9B  C11   C6   C4    123.44  3.000
 R9B  C7    C6   C4    118.76  3.000
 R9B  N8    C7   C6    119.58  3.000
 R9B  N8    C7   C1    120.11  3.000
 R9B  C6    C7   C1    120.31  3.000
 R9B  H8    N8   C9    116.58  3.000
 R9B  H8    N8   C7    117.98  3.000
 R9B  C9    N8   C7    125.42  3.000
 R9B  O12   C9   C10   124.12  3.000
 R9B  O12   C9   N8    121.44  3.000
 R9B  C10   C9   N8    114.43  3.000
 R9B  H10   C10  C11   120.57  3.000
 R9B  H10   C10  C9    116.50  3.000
 R9B  C11   C10  C9    122.93  3.000
 R9B  C13   C11  C10   119.62  3.000
 R9B  C13   C11  C6    120.56  3.000
 R9B  C10   C11  C6    119.81  3.000
 R9B  H132  C13  H131  107.08  3.000
 R9B  H132  C13  N14   109.85  3.000
 R9B  H131  C13  N14   108.74  3.000
 R9B  H132  C13  C11   109.36  3.000
 R9B  H131  C13  C11   111.04  3.000
 R9B  N14   C13  C11   110.70  3.000
 R9B  H14   N14  C13   116.74  3.000
 R9B  H14   N14  C31   118.43  3.000
 R9B  C13   N14  C31   124.62  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
 R9B  CONST_01  C20  C17  C16  C15     0.00   0.0  0
 R9B  CONST_02  C20  C19  C18  C15     0.00   0.0  0
 R9B  CONST_03  C19  C18  C15  C16     0.00   0.0  0
 R9B  CONST_04  C19  C20  C17  C16     0.00   0.0  0
 R9B  CONST_05  C18  C15  C16  C17     0.00   0.0  0
 R9B  CONST_06  C18  C19  C20  C17     0.00   0.0  0
 R9B  CONST_07  C37  C36  C35  C34     0.00   0.0  0
 R9B  CONST_08  C37  C38  C39  C34     0.00   0.0  0
 R9B  CONST_09  C38  C39  C34  C35     0.00   0.0  0
 R9B  CONST_10  C38  C37  C36  C35     0.00   0.0  0
 R9B  CONST_11  C36  C35  C34  C39     0.00   0.0  0
 R9B  CONST_12  C36  C37  C38  C39     0.00   0.0  0
 R9B  CONST_13  C4   C3   C2   C1      0.00   0.0  0
 R9B  CONST_14  C4   C6   C7   C1      0.00   0.0  0
 R9B  CONST_15  C6   C7   C1   C2      0.00   0.0  0
 R9B  CONST_16  C6   C4   C3   C2      0.00   0.0  0
 R9B  CONST_17  C7   C1   C2   C3      0.00   0.0  0
 R9B  CONST_18  C7   C6   C4   C3      0.00   0.0  0
 R9B  CONST_19  C23  C22  N21  C20     0.00   0.0  0
 R9B  CONST_20  C10  C9   N8   C7      0.00   0.0  0
 R9B  CONST_21  C17  C16  C15  C27   180.00   0.0  0
 R9B  CONST_22  C19  C18  C15  C27   180.00   0.0  0
 R9B  CONST_23  C36  C35  C34  C33   180.00   0.0  0
 R9B  CONST_24  C38  C39  C34  C33   180.00   0.0  0
 R9B  CONST_25  CL5  C3   C2   C1    180.00   0.0  0
 R9B  CONST_26  C6   C4   C3   CL5   180.00   0.0  0
 R9B  CONST_27  O26  C22  N21  C20   180.00   0.0  0
 R9B  CONST_28  O12  C9   N8   C7    180.00   0.0  0
 R9B  CONST_29  H17  C17  C16  C15   180.00   0.0  0
 R9B  CONST_30  H18  C18  C15  C16   180.00   0.0  0
 R9B  CONST_31  H16  C16  C17  C20   180.00   0.0  0
 R9B  CONST_32  H36  C36  C35  C34   180.00   0.0  0
 R9B  CONST_33  H38  C38  C39  C34   180.00   0.0  0
 R9B  CONST_34  H39  C39  C34  C35   180.00   0.0  0
 R9B  CONST_35  H37  C37  C36  C35   180.00   0.0  0
 R9B  CONST_36  H35  C35  C34  C39   180.00   0.0  0
 R9B  CONST_37  H4   C4   C3   C2    180.00   0.0  0
 R9B  CONST_38  H1   C1   C2   C3    180.00   0.0  0
 R9B  CONST_39  H2   C2   C3   C4    180.00   0.0  0
 R9B  CONST_40  H21  N21  C22  C23   180.00   0.0  0
 R9B  CONST_41  H8   N8   C9   C10   180.00   0.0  0
 R9B  CONST_42  C30  N29  C27  C15   180.00   0.0  0
 R9B  CONST_43  H29  N29  C27  C15     0.00   0.0  0
 R9B  CONST_44  C30  N29  C27  O28     0.00   0.0  0
 R9B  CONST_45  C13  N14  C31  C30   180.00   0.0  0
 R9B  CONST_46  C13  N14  C31  O32     0.00   0.0  0
 R9B  CONST_47  H14  N14  C31  C30     0.00   0.0  0
 R9B  Var_01    C16  C15  C27  O28  -155.44  30.0  2
 R9B  Var_02    C35  C34  C33  C30    95.37  30.0  2
 R9B  Var_03    N14  C13  C11  C6    -69.96  30.0  3
 R9B  Var_04    C11  C13  N14  C31   127.32  30.0  1

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
 R9B  chir_01  C30  N29  C31  C33  positiv

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
 R9B  plan-1  C33  0.020
 R9B  plan-1  C34  0.020
 R9B  plan-1  C35  0.020
 R9B  plan-1  C39  0.020
 R9B  plan-1  C36  0.020
 R9B  plan-1  C38  0.020
 R9B  plan-1  C37  0.020
 R9B  plan-1  H35  0.020
 R9B  plan-1  H39  0.020
 R9B  plan-1  H36  0.020
 R9B  plan-1  H38  0.020
 R9B  plan-1  H37  0.020
 R9B  plan-2  C27  0.020
 R9B  plan-2  C15  0.020
 R9B  plan-2  C16  0.020
 R9B  plan-2  C17  0.020
 R9B  plan-2  C20  0.020
 R9B  plan-2  C19  0.020
 R9B  plan-2  C18  0.020
 R9B  plan-2  C24  0.020
 R9B  plan-2  C23  0.020
 R9B  plan-2  C22  0.020
 R9B  plan-2  O26  0.020
 R9B  plan-2  N21  0.020
 R9B  plan-2  O25  0.020
 R9B  plan-2  H16  0.020
 R9B  plan-2  H18  0.020
 R9B  plan-2  H17  0.020
 R9B  plan-2  H21  0.020
 R9B  plan-2  H23  0.020
 R9B  plan-3  C1   0.020
 R9B  plan-3  C2   0.020
 R9B  plan-3  C3   0.020
 R9B  plan-3  C4   0.020
 R9B  plan-3  CL5  0.020
 R9B  plan-3  C6   0.020
 R9B  plan-3  C7   0.020
 R9B  plan-3  N8   0.020
 R9B  plan-3  C9   0.020
 R9B  plan-3  C10  0.020
 R9B  plan-3  C11  0.020
 R9B  plan-3  C13  0.020
 R9B  plan-3  H1   0.020
 R9B  plan-3  H2   0.020
 R9B  plan-3  H4   0.020
 R9B  plan-3  H8   0.020
 R9B  plan-3  H10  0.020
 R9B  plan-3  O12  0.020
 R9B  plan-4  C27  0.020
 R9B  plan-4  O28  0.020
 R9B  plan-4  C15  0.020
 R9B  plan-4  N29  0.020
 R9B  plan-4  C30  0.020
 R9B  plan-4  H29  0.020
 R9B  plan-5  C30  0.020
 R9B  plan-5  C31  0.020
 R9B  plan-5  O32  0.020
 R9B  plan-5  C13  0.020
 R9B  plan-5  N14  0.020
 R9B  plan-5  H14  0.020

