# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 13:58:53 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}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)NCCc4cc(Cl)ccc4n5cnnn5
#
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
 7P0  7P0  N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide  ligand  64  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7P0
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
 7P0  C20   C   C     0   0.551  -2.4744   0.5037  -0.2803
 7P0  O22   O   O     0  -0.478  -2.3295   0.9479  -1.4095
 7P0  C21   C   CR6   0  -0.032  -3.7321  -0.1952   0.1169
 7P0  C23   C   CR16  0  -0.286  -4.1997  -0.2252   1.4383
 7P0  C24   C   CR16  0  -0.307  -5.3790  -0.8531   1.7615
 7P0  C27   C   CR66  0   0.398  -6.1287  -1.4850   0.7642
 7P0  C26   C   CR66  0  -0.039  -5.6766  -1.4593  -0.5643
 7P0  C25   C   CR16  0  -0.329  -4.4859  -0.7998  -0.8718
 7P0  C31   C   CR6   0   0.481  -6.4885  -2.1281  -1.5538
 7P0  C30   C   CR16  0  -0.590  -7.6414  -2.7485  -1.1982
 7P0  C29   C   CR6   0   0.519  -8.1058  -2.7716   0.1662
 7P0  O32   O   O     0  -0.496  -9.1376  -3.3166   0.5390
 7P0  N28   N   NR16  0  -0.763  -7.2951  -2.1218   1.0697
 7P0  O40   O   OH1   0  -0.595  -6.0211  -2.0848  -2.7973
 7P0  N19   N   NH1   0  -0.650  -1.5308   0.5883   0.6765
 7P0  C17   C   CH1   0  -0.213  -0.3106   1.3378   0.5363
 7P0  C16   C   C     0   0.569   0.8696   0.4435   0.9011
 7P0  O39   O   O     0  -0.492   0.8079  -0.3243   1.8503
 7P0  C18   C   CH2   0  -0.517  -0.3190   2.5751   1.4552
 7P0  C33   C   CR6   0   0.145  -1.4745   3.4779   1.1355
 7P0  C34   C   CR16  0  -0.312  -2.6758   3.3743   1.8311
 7P0  C38   C   CR16  0  -0.297  -1.3816   4.4038   0.0989
 7P0  C35   C   CR16  0  -0.239  -3.7617   4.1736   1.4991
 7P0  C37   C   CR16  0  -0.241  -2.4622   5.2073  -0.2347
 7P0  C36   C   CR16  0  -0.271  -3.6577   5.0931   0.4643
 7P0  C1    C   CR16  0  -0.255   7.2940  -1.8526  -0.9050
 7P0  C2    C   CR16  0  -0.232   8.0372  -1.6084   0.2354
 7P0  C3    C   CR6   0  -0.011   7.5565  -0.6904   1.1558
 7P0  C4    C   CR16  0  -0.272   6.3663  -0.0153   0.9456
 7P0  C5    C   CR6   0   0.152   5.6157  -0.2414  -0.2040
 7P0  C6    C   CR6   0   0.269   6.1007  -1.1774  -1.1151
 7P0  N8    N   NR5   0  -0.400   5.3853  -1.4526  -2.3080
 7P0  C9    C   CR15  0   0.149   5.7638  -1.2873  -3.5792
 7P0  N10   N   N     0  -0.326   4.7950  -1.7049  -4.3481
 7P0  N11   N   N     0  -0.119   3.8295  -2.1245  -3.5271
 7P0  N12   N   N     0  -0.077   4.1663  -1.9854  -2.3086
 7P0  C13   C   CH2   0  -0.574   4.3326   0.5143  -0.3992
 7P0  C14   C   CH2   0  -0.238   3.1828  -0.1431   0.3596
 7P0  N15   N   NH1   0  -0.645   1.9605   0.6026   0.1453
 7P0  H23   H   HCR6  0   0.262  -3.6551   0.2723   2.2304
 7P0  H25   H   HCR6  0   0.272  -4.1406  -0.7678  -1.8960
 7P0  H24   H   HCR6  0   0.286  -5.7318  -0.8562   2.7848
 7P0  H28   H   HNR6  0   0.417  -7.5978  -2.1280   2.0345
 7P0  H30   H   HCR6  0   0.286  -8.2529  -3.2534  -1.9355
 7P0  H40   H   HOH1  0   0.490  -6.6077  -2.5541  -3.4040
 7P0  H19   H   HNH1  0   0.402  -1.6622   0.1031   1.5505
 7P0  H17   H   HCH1  0   0.291  -0.2354   1.6654  -0.5013
 7P0  H181  H   HCH2  0   0.263  -0.3705   2.2424   2.4948
 7P0  H182  H   HCH2  0   0.268   0.6270   3.1081   1.3356
 7P0  H34   H   HCR6  0   0.247  -2.7630   2.6649   2.6460
 7P0  H38   H   HCR6  0   0.245  -0.4521   4.4976  -0.4517
 7P0  H35   H   HCR6  0   0.253  -4.6874   4.0798   2.0522
 7P0  H37   H   HCR6  0   0.254  -2.3722   5.9247  -1.0403
 7P0  H36   H   HCR6  0   0.253  -4.5010   5.7207   0.2060
 7P0  H1    H   HCR6  0   0.297   7.6443  -2.5759  -1.6295
 7P0  H2    H   HCR6  0   0.295   8.9679  -2.1315   0.4022
 7P0  H4    H   HCR6  0   0.288   6.0163   0.7060   1.6730
 7P0  H9    H   HCR5  0   0.335   6.7084  -0.8684  -3.8841
 7P0  H131  H   HCH2  0   0.283   4.4661   1.5348  -0.0346
 7P0  H132  H   HCH2  0   0.269   4.0848   0.5916  -1.4599
 7P0  H141  H   HCH2  0   0.254   3.0616  -1.1790   0.0335
 7P0  H142  H   HCH2  0   0.254   3.4081  -0.1628   1.4271
 7P0  H15   H   HNH1  0   0.410   1.9021   1.1916  -0.6703
 7P0  CL7   CL  CL    0  -0.109   8.4632  -0.3749   2.5924

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
 7P0  C20  C21   single    1.493  0.020  1.493
 7P0  C20  O22   double    1.222  0.020  1.222
 7P0  C20  N19   single    1.346  0.020  1.346
 7P0  C21  C23   aromatic  1.402  0.020  1.402
 7P0  C21  C25   aromatic  1.383  0.020  1.383
 7P0  C23  C24   aromatic  1.375  0.020  1.375
 7P0  C24  C27   aromatic  1.399  0.020  1.399
 7P0  C25  C26   aromatic  1.395  0.020  1.395
 7P0  C26  C27   aromatic  1.404  0.020  1.404
 7P0  C26  C31   single    1.444  0.020  1.444
 7P0  C27  N28   single    1.364  0.020  1.364
 7P0  N28  C29   single    1.377  0.020  1.377
 7P0  C29  C30   single    1.441  0.020  1.441
 7P0  C29  O32   double    1.225  0.020  1.225
 7P0  C30  C31   double    1.357  0.020  1.357
 7P0  N19  C17   single    1.439  0.020  1.439
 7P0  C17  C16   single    1.525  0.020  1.525
 7P0  C17  C18   single    1.541  0.020  1.541
 7P0  C16  O39   double    1.222  0.020  1.222
 7P0  C16  N15   single    1.337  0.020  1.337
 7P0  C18  C33   single    1.501  0.020  1.501
 7P0  C33  C34   aromatic  1.392  0.020  1.392
 7P0  C33  C38   aromatic  1.393  0.020  1.393
 7P0  C34  C35   aromatic  1.389  0.020  1.389
 7P0  C38  C37   aromatic  1.387  0.020  1.387
 7P0  C35  C36   aromatic  1.388  0.020  1.388
 7P0  C37  C36   aromatic  1.390  0.020  1.390
 7P0  C1   C2    aromatic  1.383  0.020  1.383
 7P0  C1   C6    aromatic  1.387  0.020  1.387
 7P0  C2   C3    aromatic  1.386  0.020  1.386
 7P0  C3   C4    aromatic  1.384  0.020  1.384
 7P0  C3   CL7   single    1.728  0.020  1.728
 7P0  C4   C5    aromatic  1.391  0.020  1.391
 7P0  C5   C6    aromatic  1.393  0.020  1.393
 7P0  C5   C13   single    1.502  0.020  1.502
 7P0  C6   N8    single    1.418  0.020  1.418
 7P0  N8   C9    aromatic  1.337  0.020  1.337
 7P0  N8   N12   aromatic  1.330  0.020  1.330
 7P0  C9   N10   aromatic  1.306  0.020  1.306
 7P0  N10  N11   aromatic  1.335  0.020  1.335
 7P0  N11  N12   aromatic  1.272  0.020  1.272
 7P0  C13  C14   single    1.526  0.020  1.526
 7P0  C14  N15   single    1.448  0.020  1.448
 7P0  C31  O40   single    1.329  0.020  1.329
 7P0  N19  H19   single    0.860  0.020  1.020
 7P0  C23  H23   single    0.930  0.020  1.080
 7P0  C25  H25   single    0.930  0.020  1.080
 7P0  C24  H24   single    0.930  0.020  1.080
 7P0  N28  H28   single    0.860  0.020  1.020
 7P0  C30  H30   single    0.930  0.020  1.080
 7P0  C17  H17   single    0.970  0.020  1.090
 7P0  C18  H181  single    0.970  0.020  1.090
 7P0  C18  H182  single    0.970  0.020  1.090
 7P0  N15  H15   single    0.860  0.020  1.020
 7P0  C34  H34   single    0.930  0.020  1.080
 7P0  C38  H38   single    0.930  0.020  1.080
 7P0  C35  H35   single    0.930  0.020  1.080
 7P0  C37  H37   single    0.930  0.020  1.080
 7P0  C36  H36   single    0.930  0.020  1.080
 7P0  C1   H1    single    0.930  0.020  1.080
 7P0  C2   H2    single    0.930  0.020  1.080
 7P0  C4   H4    single    0.930  0.020  1.080
 7P0  C13  H131  single    0.970  0.020  1.090
 7P0  C13  H132  single    0.970  0.020  1.090
 7P0  C9   H9    single    0.930  0.020  1.080
 7P0  C14  H141  single    0.970  0.020  1.090
 7P0  C14  H142  single    0.970  0.020  1.090
 7P0  O40  H40   single    0.850  0.020  0.980

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
 7P0  N19   C20  C21   115.52  3.000
 7P0  N19   C20  O22   123.41  3.000
 7P0  C21   C20  O22   121.07  3.000
 7P0  C25   C21  C23   118.87  3.000
 7P0  C25   C21  C20   118.28  3.000
 7P0  C23   C21  C20   122.81  3.000
 7P0  H23   C23  C24   118.00  3.000
 7P0  H23   C23  C21   120.81  3.000
 7P0  C24   C23  C21   121.17  3.000
 7P0  H24   C24  C27   119.88  3.000
 7P0  H24   C24  C23   120.22  3.000
 7P0  C27   C24  C23   119.90  3.000
 7P0  N28   C27  C26   119.74  3.000
 7P0  N28   C27  C24   120.64  3.000
 7P0  C26   C27  C24   119.61  3.000
 7P0  C31   C26  C25   123.20  3.000
 7P0  C31   C26  C27   117.33  3.000
 7P0  C25   C26  C27   119.47  3.000
 7P0  H25   C25  C26   119.68  3.000
 7P0  H25   C25  C21   119.36  3.000
 7P0  C26   C25  C21   120.95  3.000
 7P0  O40   C31  C30   123.99  3.000
 7P0  O40   C31  C26   115.36  3.000
 7P0  C30   C31  C26   120.66  3.000
 7P0  H30   C30  C29   117.07  3.000
 7P0  H30   C30  C31   120.97  3.000
 7P0  C29   C30  C31   121.96  3.000
 7P0  N28   C29  O32   120.41  3.000
 7P0  O32   C29  C30   124.52  3.000
 7P0  N28   C29  C30   115.07  3.000
 7P0  H28   N28  C29   116.55  3.000
 7P0  H28   N28  C27   118.21  3.000
 7P0  C29   N28  C27   125.24  3.000
 7P0  H40   O40  C31   111.00  3.000
 7P0  H19   N19  C17   116.46  3.000
 7P0  H19   N19  C20   119.63  3.000
 7P0  C17   N19  C20   123.90  3.000
 7P0  H17   C17  C18   109.06  3.000
 7P0  H17   C17  C16   110.51  3.000
 7P0  C18   C17  C16   109.42  3.000
 7P0  H17   C17  N19   107.91  3.000
 7P0  C18   C17  N19   110.82  3.000
 7P0  C16   C17  N19   109.12  3.000
 7P0  N15   C16  O39   123.72  3.000
 7P0  N15   C16  C17   115.24  3.000
 7P0  O39   C16  C17   121.00  3.000
 7P0  H182  C18  H181  107.07  3.000
 7P0  H182  C18  C33   110.48  3.000
 7P0  H181  C18  C33   110.46  3.000
 7P0  H182  C18  C17   108.76  3.000
 7P0  H181  C18  C17   108.85  3.000
 7P0  C33   C18  C17   111.11  3.000
 7P0  C38   C33  C34   118.61  3.000
 7P0  C38   C33  C18   120.47  3.000
 7P0  C34   C33  C18   120.87  3.000
 7P0  H34   C34  C35   119.58  3.000
 7P0  H34   C34  C33   119.59  3.000
 7P0  C35   C34  C33   120.83  3.000
 7P0  H38   C38  C37   119.70  3.000
 7P0  H38   C38  C33   119.51  3.000
 7P0  C37   C38  C33   120.80  3.000
 7P0  H35   C35  C36   120.16  3.000
 7P0  H35   C35  C34   119.78  3.000
 7P0  C36   C35  C34   120.06  3.000
 7P0  H37   C37  C36   120.03  3.000
 7P0  H37   C37  C38   119.87  3.000
 7P0  C36   C37  C38   120.10  3.000
 7P0  H36   C36  C37   120.16  3.000
 7P0  H36   C36  C35   120.24  3.000
 7P0  C37   C36  C35   119.60  3.000
 7P0  H1    C1   C6    120.17  3.000
 7P0  H1    C1   C2    119.75  3.000
 7P0  C6    C1   C2    120.08  3.000
 7P0  H2    C2   C3    121.12  3.000
 7P0  H2    C2   C1    120.31  3.000
 7P0  C3    C2   C1    118.57  3.000
 7P0  CL7   C3   C4    119.23  3.000
 7P0  CL7   C3   C2    119.41  3.000
 7P0  C4    C3   C2    121.36  3.000
 7P0  H4    C4   C5    119.27  3.000
 7P0  H4    C4   C3    120.06  3.000
 7P0  C5    C4   C3    120.66  3.000
 7P0  C13   C5   C6    123.39  3.000
 7P0  C13   C5   C4    119.11  3.000
 7P0  C6    C5   C4    117.49  3.000
 7P0  N8    C6   C5    120.32  3.000
 7P0  N8    C6   C1    117.84  3.000
 7P0  C5    C6   C1    121.83  3.000
 7P0  N12   N8   C9    107.98  3.000
 7P0  N12   N8   C6    122.72  3.000
 7P0  C9    N8   C6    129.28  3.000
 7P0  H9    C9   N10   127.47  3.000
 7P0  H9    C9   N8    124.45  3.000
 7P0  N10   C9   N8    108.08  3.000
 7P0  N11   N10  C9    105.97  3.000
 7P0  N12   N11  N10   111.30  3.000
 7P0  N11   N12  N8    106.67  3.000
 7P0  H132  C13  H131  106.61  3.000
 7P0  H132  C13  C14   110.02  3.000
 7P0  H131  C13  C14   109.18  3.000
 7P0  H132  C13  C5    110.84  3.000
 7P0  H131  C13  C5    108.81  3.000
 7P0  C14   C13  C5    111.24  3.000
 7P0  H142  C14  H141  107.32  3.000
 7P0  H142  C14  N15   109.17  3.000
 7P0  H141  C14  N15   110.51  3.000
 7P0  H142  C14  C13   109.79  3.000
 7P0  H141  C14  C13   110.09  3.000
 7P0  N15   C14  C13   109.91  3.000
 7P0  H15   N15  C14   118.02  3.000
 7P0  H15   N15  C16   118.68  3.000
 7P0  C14   N15  C16   122.96  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
 7P0  CONST_01  C27  C24  C23  C21     0.00   0.0  0
 7P0  CONST_02  C27  C26  C25  C21     0.00   0.0  0
 7P0  CONST_03  C26  C25  C21  C23     0.00   0.0  0
 7P0  CONST_04  C26  C27  C24  C23     0.00   0.0  0
 7P0  CONST_05  C25  C21  C23  C24     0.00   0.0  0
 7P0  CONST_06  C25  C26  C27  C24     0.00   0.0  0
 7P0  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 7P0  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 7P0  CONST_09  C37  C38  C33  C34     0.00   0.0  0
 7P0  CONST_10  C37  C36  C35  C34     0.00   0.0  0
 7P0  CONST_11  C35  C34  C33  C38     0.00   0.0  0
 7P0  CONST_12  C35  C36  C37  C38     0.00   0.0  0
 7P0  CONST_13  C4   C3   C2   C1      0.00   0.0  0
 7P0  CONST_14  C4   C5   C6   C1      0.00   0.0  0
 7P0  CONST_17  C5   C6   C1   C2      0.00   0.0  0
 7P0  CONST_18  N8   C6   C1   C2    180.00   0.0  0
 7P0  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 7P0  CONST_20  C6   C1   C2   C3      0.00   0.0  0
 7P0  CONST_21  C6   C5   C4   C3      0.00   0.0  0
 7P0  CONST_22  N8   C6   C5   C4    180.00   0.0  0
 7P0  CONST_25  N10  C9   N8   C6    180.00   0.0  0
 7P0  CONST_26  N11  N12  N8   C6    180.00   0.0  0
 7P0  CONST_27  N11  N10  C9   N8      0.00   0.0  0
 7P0  CONST_28  N10  N11  N12  N8      0.00   0.0  0
 7P0  CONST_29  N11  N12  N8   C9      0.00   0.0  0
 7P0  CONST_30  N12  N11  N10  C9      0.00   0.0  0
 7P0  CONST_31  N12  N8   C9   N10     0.00   0.0  0
 7P0  CONST_32  C30  C29  N28  C27     0.00   0.0  0
 7P0  CONST_33  C24  C23  C21  C20   180.00   0.0  0
 7P0  CONST_34  C26  C25  C21  C20   180.00   0.0  0
 7P0  CONST_35  C35  C34  C33  C18   180.00   0.0  0
 7P0  CONST_36  C37  C38  C33  C18   180.00   0.0  0
 7P0  CONST_37  CL7  C3   C2   C1    180.00   0.0  0
 7P0  CONST_38  C13  C5   C6   C1    180.00   0.0  0
 7P0  CONST_39  C13  C5   C4   C3    180.00   0.0  0
 7P0  CONST_40  CL7  C3   C4   C5    180.00   0.0  0
 7P0  CONST_41  C13  C5   C6   N8      0.00   0.0  0
 7P0  CONST_42  O32  C29  N28  C27   180.00   0.0  0
 7P0  CONST_43  H24  C24  C23  C21   180.00   0.0  0
 7P0  CONST_44  H25  C25  C21  C23   180.00   0.0  0
 7P0  CONST_45  H23  C23  C24  C27   180.00   0.0  0
 7P0  CONST_46  H35  C35  C34  C33   180.00   0.0  0
 7P0  CONST_47  H37  C37  C38  C33   180.00   0.0  0
 7P0  CONST_48  H38  C38  C33  C34   180.00   0.0  0
 7P0  CONST_49  H36  C36  C35  C34   180.00   0.0  0
 7P0  CONST_50  H34  C34  C33  C38   180.00   0.0  0
 7P0  CONST_51  H4   C4   C3   C2    180.00   0.0  0
 7P0  CONST_52  H1   C1   C2   C3    180.00   0.0  0
 7P0  CONST_53  H2   C2   C3   C4    180.00   0.0  0
 7P0  CONST_54  H9   C9   N8   C6      0.00   0.0  0
 7P0  CONST_55  H28  N28  C29  C30   180.00   0.0  0
 7P0  CONST_56  C17  N19  C20  C21   180.00   0.0  0
 7P0  CONST_57  H19  N19  C20  C21     0.00   0.0  0
 7P0  CONST_58  C17  N19  C20  O22     0.00   0.0  0
 7P0  CONST_59  C14  N15  C16  C17   180.00   0.0  0
 7P0  CONST_60  C14  N15  C16  O39     0.00   0.0  0
 7P0  CONST_61  H15  N15  C16  C17     0.00   0.0  0
 7P0  Var_01    C23  C21  C20  O22  -152.50  30.0  2
 7P0  Var_02    C34  C33  C18  C17    94.17  30.0  2
 7P0  Var_03    C14  C13  C5   C4    -82.19  30.0  2
 7P0  Var_04    N15  C14  C13  C5   -179.65  30.0  3
 7P0  Var_05    C13  C14  N15  C16  -164.96  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
 7P0  chir_01  C17  N19  C16  C18  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
 7P0  plan-1  C6   0.020
 7P0  plan-1  N8   0.020
 7P0  plan-1  C9   0.020
 7P0  plan-1  N10  0.020
 7P0  plan-1  N11  0.020
 7P0  plan-1  N12  0.020
 7P0  plan-1  H9   0.020
 7P0  plan-2  C18  0.020
 7P0  plan-2  C33  0.020
 7P0  plan-2  C34  0.020
 7P0  plan-2  C38  0.020
 7P0  plan-2  C35  0.020
 7P0  plan-2  C37  0.020
 7P0  plan-2  C36  0.020
 7P0  plan-2  H34  0.020
 7P0  plan-2  H38  0.020
 7P0  plan-2  H35  0.020
 7P0  plan-2  H37  0.020
 7P0  plan-2  H36  0.020
 7P0  plan-3  C1   0.020
 7P0  plan-3  C2   0.020
 7P0  plan-3  C3   0.020
 7P0  plan-3  C4   0.020
 7P0  plan-3  C5   0.020
 7P0  plan-3  C6   0.020
 7P0  plan-3  N8   0.020
 7P0  plan-3  C13  0.020
 7P0  plan-3  H1   0.020
 7P0  plan-3  H2   0.020
 7P0  plan-3  H4   0.020
 7P0  plan-3  CL7  0.020
 7P0  plan-4  C20  0.020
 7P0  plan-4  C21  0.020
 7P0  plan-4  C23  0.020
 7P0  plan-4  C24  0.020
 7P0  plan-4  C27  0.020
 7P0  plan-4  C26  0.020
 7P0  plan-4  C25  0.020
 7P0  plan-4  C31  0.020
 7P0  plan-4  C30  0.020
 7P0  plan-4  C29  0.020
 7P0  plan-4  O32  0.020
 7P0  plan-4  N28  0.020
 7P0  plan-4  O40  0.020
 7P0  plan-4  H23  0.020
 7P0  plan-4  H25  0.020
 7P0  plan-4  H24  0.020
 7P0  plan-4  H28  0.020
 7P0  plan-4  H30  0.020
 7P0  plan-5  C20  0.020
 7P0  plan-5  O22  0.020
 7P0  plan-5  C21  0.020
 7P0  plan-5  N19  0.020
 7P0  plan-5  C17  0.020
 7P0  plan-5  H19  0.020
 7P0  plan-6  C17  0.020
 7P0  plan-6  C16  0.020
 7P0  plan-6  O39  0.020
 7P0  plan-6  C14  0.020
 7P0  plan-6  N15  0.020
 7P0  plan-6  H15  0.020

