# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:03:21 2020
#   Inital geometry file: a 162 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]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(n2cnnn2)c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC(=O)CSc5c4)c1
#
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
 O61  O61  N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide  peptide  63  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O61
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
 O61  C20   C   C     0   0.555  -2.4353  -0.5257   0.4121
 O61  C21   C   CR6   0  -0.034  -3.6857   0.1652  -0.0243
 O61  O22   O   O     0  -0.476  -2.3320  -0.9861   1.5392
 O61  C23   C   CR16  0  -0.297  -4.0725   0.2761  -1.3584
 O61  C24   C   CR16  0  -0.307  -5.2518   0.9114  -1.6998
 O61  C25   C   CR16  0  -0.296  -4.5139   0.6944   0.9598
 O61  C26   C   CR6   0  -0.182  -5.6996   1.3286   0.6268
 O61  C27   C   CR6   0   0.452  -6.0804   1.4394  -0.7143
 O61  N28   N   NH1   0  -0.724  -7.2894   2.0223  -1.0725
 O61  C29   C   C     0   0.524  -8.0125   2.9291  -0.3586
 O61  C30   C   CH2   0  -0.708  -7.4143   3.3473   0.9613
 O61  S31   S   S2    0   0.098  -6.7803   1.9242   1.8761
 O61  O32   O   O     0  -0.443  -9.0514   3.3913  -0.7831
 O61  N19   N   NH1   0  -0.655  -1.4508  -0.5832  -0.5038
 O61  C17   C   CH1   0  -0.209  -0.2200  -1.2999  -0.3081
 O61  C16   C   C     0   0.566   0.9418  -0.4214  -0.7598
 O61  O39   O   O     0  -0.490   0.8306   0.3299  -1.7179
 O61  C18   C   CH2   0  -0.513  -0.2027  -2.6168  -1.1130
 O61  C33   C   CR6   0   0.142  -1.3577  -3.4997  -0.7409
 O61  C34   C   CR16  0  -0.305  -2.5614  -3.4262  -1.4367
 O61  C38   C   CR16  0  -0.297  -1.2638  -4.3715   0.3409
 O61  C35   C   CR16  0  -0.240  -3.6489  -4.2027  -1.0599
 O61  C37   C   CR16  0  -0.242  -2.3462  -5.1530   0.7188
 O61  C36   C   CR16  0  -0.271  -3.5439  -5.0695   0.0195
 O61  C1    C   CR16  0  -0.253   7.4454   1.8918   0.6669
 O61  C2    C   CR16  0  -0.233   8.1301   1.6498  -0.5101
 O61  C3    C   CR6   0  -0.011   7.6090   0.7258  -1.4022
 O61  C4    C   CR16  0  -0.273   6.4365   0.0423  -1.1292
 O61  C5    C   CR6   0   0.152   5.7449   0.2664   0.0574
 O61  C6    C   CR6   0   0.267   6.2696   1.2088   0.9396
 O61  N8    N   NR5   0  -0.400   5.6131   1.4825   2.1664
 O61  C9    C   CR15  0   0.149   6.0471   1.3045   3.4178
 O61  N10   N   N     0  -0.326   5.1173   1.7242   4.2325
 O61  N11   N   N     0  -0.119   4.1193   2.1575   3.4589
 O61  N12   N   N     0  -0.077   4.3996   2.0246   2.2255
 O61  C13   C   CH2   0  -0.573   4.4795  -0.4968   0.3240
 O61  C14   C   CH2   0  -0.238   3.2881   0.1498  -0.3772
 O61  N15   N   NH1   0  -0.646   2.0767  -0.5818  -0.0720
 O61  H23   H   HCR6  0   0.262  -3.4740  -0.1465  -2.1548
 O61  H24   H   HCR6  0   0.285  -5.5417   0.9871  -2.7401
 O61  H25   H   HCR6  0   0.272  -4.2301   0.6145   2.0012
 O61  HN28  H   HNH1  0   0.418  -7.6277   1.8322  -2.0067
 O61  H30   H   HCH2  0   0.325  -6.6152   4.0742   0.7947
 O61  H30A  H   HCH2  0   0.325  -8.1817   3.8159   1.5736
 O61  HN19  H   HNH1  0   0.403  -1.5510  -0.0950  -1.3801
 O61  H17   H   HCH1  0   0.291  -0.1286  -1.5329   0.7536
 O61  H18   H   HCH2  0   0.262  -0.2349  -2.3796  -2.1793
 O61  H18A  H   HCH2  0   0.266   0.7445  -3.1266  -0.9254
 O61  H34   H   HCR6  0   0.245  -2.6498  -2.7535  -2.2819
 O61  H38   H   HCR6  0   0.244  -0.3329  -4.4395   0.8929
 O61  H35   H   HCR6  0   0.252  -4.5773  -4.1322  -1.6122
 O61  H37   H   HCR6  0   0.253  -2.2560  -5.8293   1.5593
 O61  H36   H   HCR6  0   0.253  -4.3884  -5.6799   0.3128
 O61  H1    H   HCR6  0   0.297   7.8279   2.6195   1.3704
 O61  H2    H   HCR6  0   0.295   9.0478   2.1780  -0.7261
 O61  H4    H   HCR6  0   0.288   6.0547  -0.6844  -1.8348
 O61  H9    H   HCR5  0   0.335   7.0008   0.8757   3.6770
 O61  H13   H   HCH2  0   0.284   4.6003  -1.5197  -0.0381
 O61  H13A  H   HCH2  0   0.268   4.2889  -0.5667   1.3968
 O61  H14   H   HCH2  0   0.254   3.1925   1.1938  -0.0685
 O61  H14A  H   HCH2  0   0.254   3.4485   0.1447  -1.4565
 O61  HN15  H   HNH1  0   0.410   2.0631  -1.1489   0.7614
 O61  CL7   CL  CL    0  -0.109   8.4437   0.4127  -2.8826

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
 O61  C6   C1    aromatic  1.387  0.020  1.387
 O61  C2   C1    aromatic  1.383  0.020  1.383
 O61  C1   H1    single    0.930  0.020  1.080
 O61  C3   C2    aromatic  1.386  0.020  1.386
 O61  C2   H2    single    0.930  0.020  1.080
 O61  C4   C3    aromatic  1.384  0.020  1.384
 O61  CL7  C3    single    1.728  0.020  1.728
 O61  C4   C5    aromatic  1.392  0.020  1.392
 O61  C4   H4    single    0.930  0.020  1.080
 O61  C13  C5    single    1.502  0.020  1.502
 O61  C5   C6    aromatic  1.393  0.020  1.393
 O61  C6   N8    single    1.418  0.020  1.418
 O61  N12  N8    aromatic  1.330  0.020  1.330
 O61  N8   C9    aromatic  1.336  0.020  1.336
 O61  N10  C9    aromatic  1.306  0.020  1.306
 O61  C9   H9    single    0.930  0.020  1.080
 O61  N11  N10   aromatic  1.335  0.020  1.335
 O61  N12  N11   aromatic  1.272  0.020  1.272
 O61  C13  C14   single    1.526  0.020  1.526
 O61  C13  H13   single    0.970  0.020  1.090
 O61  C13  H13A  single    0.970  0.020  1.090
 O61  N15  C14   single    1.448  0.020  1.448
 O61  C14  H14   single    0.970  0.020  1.090
 O61  C14  H14A  single    0.970  0.020  1.090
 O61  N15  C16   single    1.337  0.020  1.337
 O61  N15  HN15  single    0.860  0.020  1.020
 O61  C17  C16   single    1.525  0.020  1.525
 O61  C16  O39   double    1.223  0.020  1.223
 O61  C18  C17   single    1.543  0.020  1.543
 O61  C17  N19   single    1.438  0.020  1.438
 O61  C17  H17   single    0.970  0.020  1.090
 O61  C33  C18   single    1.501  0.020  1.501
 O61  C18  H18   single    0.970  0.020  1.090
 O61  C18  H18A  single    0.970  0.020  1.090
 O61  N19  C20   single    1.346  0.020  1.346
 O61  N19  HN19  single    0.860  0.020  1.020
 O61  O22  C20   double    1.222  0.020  1.222
 O61  C20  C21   single    1.494  0.020  1.494
 O61  C23  C21   aromatic  1.394  0.020  1.394
 O61  C21  C25   aromatic  1.391  0.020  1.391
 O61  C23  C24   aromatic  1.382  0.020  1.382
 O61  C23  H23   single    0.930  0.020  1.080
 O61  C24  C27   aromatic  1.392  0.020  1.392
 O61  C24  H24   single    0.930  0.020  1.080
 O61  C25  C26   aromatic  1.385  0.020  1.385
 O61  C25  H25   single    0.930  0.020  1.080
 O61  C27  C26   aromatic  1.398  0.020  1.398
 O61  C26  S31   single    1.756  0.020  1.756
 O61  C27  N28   single    1.389  0.020  1.389
 O61  N28  C29   single    1.362  0.020  1.362
 O61  N28  HN28  single    0.860  0.020  1.020
 O61  C30  C29   single    1.508  0.020  1.508
 O61  C29  O32   double    1.214  0.020  1.214
 O61  S31  C30   single    1.807  0.020  1.807
 O61  C30  H30   single    0.970  0.020  1.090
 O61  C30  H30A  single    0.970  0.020  1.090
 O61  C34  C33   aromatic  1.392  0.020  1.392
 O61  C38  C33   aromatic  1.392  0.020  1.392
 O61  C35  C34   aromatic  1.388  0.020  1.388
 O61  C34  H34   single    0.930  0.020  1.080
 O61  C36  C35   aromatic  1.388  0.020  1.388
 O61  C35  H35   single    0.930  0.020  1.080
 O61  C36  C37   aromatic  1.389  0.020  1.389
 O61  C36  H36   single    0.930  0.020  1.080
 O61  C37  C38   aromatic  1.387  0.020  1.387
 O61  C37  H37   single    0.930  0.020  1.080
 O61  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
 O61  N19   C20  O22  123.35  3.000
 O61  O22   C20  C21  120.96  3.000
 O61  N19   C20  C21  115.68  3.000
 O61  C25   C21  C23  118.80  3.000
 O61  C25   C21  C20  117.89  3.000
 O61  C23   C21  C20  123.29  3.000
 O61  H23   C23  C24  118.01  3.000
 O61  H23   C23  C21  121.33  3.000
 O61  C24   C23  C21  120.65  3.000
 O61  H24   C24  C27  119.64  3.000
 O61  H24   C24  C23  119.86  3.000
 O61  C27   C24  C23  120.49  3.000
 O61  H25   C25  C26  119.31  3.000
 O61  H25   C25  C21  119.77  3.000
 O61  C26   C25  C21  120.92  3.000
 O61  S31   C26  C27  119.20  3.000
 O61  S31   C26  C25  120.73  3.000
 O61  C27   C26  C25  119.99  3.000
 O61  N28   C27  C26  121.16  3.000
 O61  N28   C27  C24  119.65  3.000
 O61  C26   C27  C24  119.14  3.000
 O61  HN28  N28  C29  115.57  3.000
 O61  HN28  N28  C27  116.77  3.000
 O61  C29   N28  C27  127.32  3.000
 O61  O32   C29  C30  122.68  3.000
 O61  O32   C29  N28  121.65  3.000
 O61  C30   C29  N28  115.64  3.000
 O61  H30A  C30  H30  108.36  3.000
 O61  H30A  C30  S31  107.57  3.000
 O61  H30   C30  S31  110.15  3.000
 O61  H30A  C30  C29  109.40  3.000
 O61  H30   C30  C29  109.94  3.000
 O61  S31   C30  C29  111.34  3.000
 O61  C30   S31  C26   97.06  3.000
 O61  HN19  N19  C17  116.41  3.000
 O61  HN19  N19  C20  119.88  3.000
 O61  C17   N19  C20  123.70  3.000
 O61  H17   C17  C18  108.93  3.000
 O61  H17   C17  C16  110.34  3.000
 O61  C18   C17  C16  109.17  3.000
 O61  H17   C17  N19  108.10  3.000
 O61  C18   C17  N19  111.34  3.000
 O61  C16   C17  N19  108.95  3.000
 O61  N15   C16  O39  123.66  3.000
 O61  O39   C16  C17  121.12  3.000
 O61  N15   C16  C17  115.17  3.000
 O61  H18A  C18  H18  107.13  3.000
 O61  H18A  C18  C33  110.51  3.000
 O61  H18   C18  C33  110.30  3.000
 O61  H18A  C18  C17  108.57  3.000
 O61  H18   C18  C17  108.86  3.000
 O61  C33   C18  C17  111.35  3.000
 O61  C38   C33  C34  118.66  3.000
 O61  C38   C33  C18  120.60  3.000
 O61  C34   C33  C18  120.69  3.000
 O61  H34   C34  C35  119.66  3.000
 O61  H34   C34  C33  119.54  3.000
 O61  C35   C34  C33  120.80  3.000
 O61  H38   C38  C37  119.71  3.000
 O61  H38   C38  C33  119.51  3.000
 O61  C37   C38  C33  120.77  3.000
 O61  H35   C35  C36  120.14  3.000
 O61  H35   C35  C34  119.79  3.000
 O61  C36   C35  C34  120.06  3.000
 O61  H37   C37  C36  120.01  3.000
 O61  H37   C37  C38  119.90  3.000
 O61  C36   C37  C38  120.10  3.000
 O61  H36   C36  C37  120.15  3.000
 O61  H36   C36  C35  120.25  3.000
 O61  C37   C36  C35  119.61  3.000
 O61  H1    C1   C6   120.21  3.000
 O61  H1    C1   C2   119.73  3.000
 O61  C6    C1   C2   120.06  3.000
 O61  H2    C2   C3   121.09  3.000
 O61  H2    C2   C1   120.34  3.000
 O61  C3    C2   C1   118.57  3.000
 O61  CL7   C3   C4   119.25  3.000
 O61  CL7   C3   C2   119.38  3.000
 O61  C4    C3   C2   121.37  3.000
 O61  H4    C4   C5   119.25  3.000
 O61  H4    C4   C3   120.11  3.000
 O61  C5    C4   C3   120.64  3.000
 O61  C13   C5   C6   123.27  3.000
 O61  C6    C5   C4   117.49  3.000
 O61  C13   C5   C4   119.23  3.000
 O61  N8    C6   C5   120.26  3.000
 O61  N8    C6   C1   117.87  3.000
 O61  C5    C6   C1   121.86  3.000
 O61  N12   N8   C9   107.99  3.000
 O61  C9    N8   C6   129.35  3.000
 O61  N12   N8   C6   122.64  3.000
 O61  H9    C9   N10  127.46  3.000
 O61  H9    C9   N8   124.46  3.000
 O61  N10   C9   N8   108.07  3.000
 O61  N11   N10  C9   105.97  3.000
 O61  N12   N11  N10  111.30  3.000
 O61  N11   N12  N8   106.66  3.000
 O61  H13A  C13  H13  106.57  3.000
 O61  H13A  C13  C14  110.02  3.000
 O61  H13   C13  C14  109.33  3.000
 O61  H13A  C13  C5   110.73  3.000
 O61  H13   C13  C5   108.90  3.000
 O61  C14   C13  C5   111.16  3.000
 O61  H14A  C14  H14  107.26  3.000
 O61  H14A  C14  N15  109.22  3.000
 O61  H14   C14  N15  110.49  3.000
 O61  H14A  C14  C13  109.74  3.000
 O61  H14   C14  C13  110.08  3.000
 O61  N15   C14  C13  110.01  3.000
 O61  HN15  N15  C14  118.03  3.000
 O61  HN15  N15  C16  118.78  3.000
 O61  C14   N15  C16  122.77  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
 O61  CONST_01  C27   C24  C23  C21     0.00   0.0  0
 O61  CONST_02  C27   C26  C25  C21     0.00   0.0  0
 O61  CONST_03  C26   C25  C21  C23     0.00   0.0  0
 O61  CONST_04  C26   C27  C24  C23     0.00   0.0  0
 O61  CONST_05  C25   C21  C23  C24     0.00   0.0  0
 O61  CONST_06  C25   C26  C27  C24     0.00   0.0  0
 O61  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 O61  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 O61  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 O61  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 O61  CONST_11  C35   C34  C33  C38     0.00   0.0  0
 O61  CONST_12  C35   C36  C37  C38     0.00   0.0  0
 O61  CONST_13  C4    C5   C6   C1      0.00   0.0  0
 O61  CONST_16  C4    C3   C2   C1      0.00   0.0  0
 O61  CONST_17  C5    C6   C1   C2      0.00   0.0  0
 O61  CONST_18  N8    C6   C1   C2    180.00   0.0  0
 O61  CONST_19  C5    C4   C3   C2      0.00   0.0  0
 O61  CONST_20  C6    C1   C2   C3      0.00   0.0  0
 O61  CONST_21  C6    C5   C4   C3      0.00   0.0  0
 O61  CONST_22  N8    C6   C5   C4    180.00   0.0  0
 O61  CONST_25  N11   N12  N8   C6    180.00   0.0  0
 O61  CONST_26  N10   C9   N8   C6    180.00   0.0  0
 O61  CONST_27  N10   N11  N12  N8      0.00   0.0  0
 O61  CONST_28  N11   N10  C9   N8      0.00   0.0  0
 O61  CONST_29  N11   N12  N8   C9      0.00   0.0  0
 O61  CONST_30  N12   N11  N10  C9      0.00   0.0  0
 O61  CONST_31  N12   N8   C9   N10     0.00   0.0  0
 O61  CONST_32  C30   C29  N28  C27     0.00   0.0  0
 O61  CONST_33  C24   C23  C21  C20   180.00   0.0  0
 O61  CONST_34  C26   C25  C21  C20   180.00   0.0  0
 O61  CONST_35  C35   C34  C33  C18   180.00   0.0  0
 O61  CONST_36  C37   C38  C33  C18   180.00   0.0  0
 O61  CONST_37  C13   C5   C6   C1    180.00   0.0  0
 O61  CONST_38  CL7   C3   C2   C1    180.00   0.0  0
 O61  CONST_39  C13   C5   C4   C3    180.00   0.0  0
 O61  CONST_40  CL7   C3   C4   C5    180.00   0.0  0
 O61  CONST_41  C13   C5   C6   N8      0.00   0.0  0
 O61  CONST_42  O32   C29  N28  C27   180.00   0.0  0
 O61  CONST_43  H24   C24  C23  C21   180.00   0.0  0
 O61  CONST_44  H25   C25  C21  C23   180.00   0.0  0
 O61  CONST_45  H23   C23  C21  C25   180.00   0.0  0
 O61  CONST_46  H35   C35  C34  C33   180.00   0.0  0
 O61  CONST_47  H37   C37  C38  C33   180.00   0.0  0
 O61  CONST_48  H38   C38  C33  C34   180.00   0.0  0
 O61  CONST_49  H36   C36  C35  C34   180.00   0.0  0
 O61  CONST_50  H34   C34  C33  C38   180.00   0.0  0
 O61  CONST_51  H4    C4   C3   C2    180.00   0.0  0
 O61  CONST_52  H1    C1   C2   C3    180.00   0.0  0
 O61  CONST_53  H2    C2   C3   C4    180.00   0.0  0
 O61  CONST_54  H9    C9   N8   C6      0.00   0.0  0
 O61  CONST_55  HN28  N28  C29  C30   180.00   0.0  0
 O61  CONST_56  C17   N19  C20  C21   180.00   0.0  0
 O61  CONST_57  HN19  N19  C20  C21     0.00   0.0  0
 O61  CONST_58  C17   N19  C20  O22     0.00   0.0  0
 O61  CONST_59  C14   N15  C16  C17   180.00   0.0  0
 O61  CONST_60  C14   N15  C16  O39     0.00   0.0  0
 O61  CONST_61  HN15  N15  C16  C17     0.00   0.0  0
 O61  Var_01    C29   N28  C27  C24  -157.83  30.0  1
 O61  Var_02    C29   C30  S31  C26    55.98  30.0  1
 O61  Var_03    S31   C30  C29  N28   -44.12  30.0  1
 O61  Var_04    C23   C21  C20  O22  -155.88  30.0  2
 O61  Var_05    C34   C33  C18  C17    91.44  30.0  2
 O61  Var_06    C14   C13  C5   C4    -82.10  30.0  1
 O61  Var_07    N15   C14  C13  C5   -178.32  30.0  3
 O61  Var_08    C13   C14  N15  C16  -165.47  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
 O61  chir_01  C17  C16  C18  N19  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
 O61  plan-1  C6    0.020
 O61  plan-1  N8    0.020
 O61  plan-1  C9    0.020
 O61  plan-1  N10   0.020
 O61  plan-1  N11   0.020
 O61  plan-1  N12   0.020
 O61  plan-1  H9    0.020
 O61  plan-2  C18   0.020
 O61  plan-2  C33   0.020
 O61  plan-2  C34   0.020
 O61  plan-2  C38   0.020
 O61  plan-2  C35   0.020
 O61  plan-2  C37   0.020
 O61  plan-2  C36   0.020
 O61  plan-2  H34   0.020
 O61  plan-2  H38   0.020
 O61  plan-2  H35   0.020
 O61  plan-2  H37   0.020
 O61  plan-2  H36   0.020
 O61  plan-3  C20   0.020
 O61  plan-3  C21   0.020
 O61  plan-3  C23   0.020
 O61  plan-3  C24   0.020
 O61  plan-3  C25   0.020
 O61  plan-3  C26   0.020
 O61  plan-3  C27   0.020
 O61  plan-3  N28   0.020
 O61  plan-3  S31   0.020
 O61  plan-3  H23   0.020
 O61  plan-3  H24   0.020
 O61  plan-3  H25   0.020
 O61  plan-4  C1    0.020
 O61  plan-4  C2    0.020
 O61  plan-4  C3    0.020
 O61  plan-4  C4    0.020
 O61  plan-4  C5    0.020
 O61  plan-4  C6    0.020
 O61  plan-4  N8    0.020
 O61  plan-4  C13   0.020
 O61  plan-4  H1    0.020
 O61  plan-4  H2    0.020
 O61  plan-4  H4    0.020
 O61  plan-4  CL7   0.020
 O61  plan-5  C20   0.020
 O61  plan-5  C21   0.020
 O61  plan-5  O22   0.020
 O61  plan-5  N19   0.020
 O61  plan-5  C17   0.020
 O61  plan-5  HN19  0.020
 O61  plan-6  C17   0.020
 O61  plan-6  C16   0.020
 O61  plan-6  O39   0.020
 O61  plan-6  C14   0.020
 O61  plan-6  N15   0.020
 O61  plan-6  HN15  0.020
 O61  plan-7  C27   0.020
 O61  plan-7  N28   0.020
 O61  plan-7  C29   0.020
 O61  plan-7  C30   0.020
 O61  plan-7  O32   0.020
 O61  plan-7  HN28  0.020

