# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:27:18 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc3n4cnnn4)cc1
#
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
 O58  O58  '{4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid'  ligand  62  38  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O58
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
 O58  C1    C   CR16   0  -0.235    6.3498   1.5779   1.1435
 O58  C2    C   CR16   0  -0.240    6.7825   2.6321   0.3587
 O58  C3    C   CR6    0  -0.005    6.1835   2.8265  -0.8761
 O58  C4    C   CR16   0  -0.284    5.1703   1.9972  -1.3283
 O58  C5    C   CR6    0   0.156    4.7223   0.9385  -0.5459
 O58  C6    C   CR6    0   0.247    5.3339   0.7508   0.6912
 O58  N7    N   NR5    0  -0.394    4.9136  -0.3190   1.5275
 O58  C8    C   CR15   0   0.140    4.0986  -0.3068   2.5864
 O58  N9    N   N      0  -0.320    4.0072  -1.5277   3.0414
 O58  N10   N   N      0  -0.121    4.7792  -2.2731   2.2471
 O58  N11   N   N      0  -0.074    5.3269  -1.5691   1.3398
 O58  CL12  CL  CL     0  -0.108    6.7124   4.1316  -1.8776
 O58  C13   C   CH2    0  -0.522    3.5766   0.0928  -1.0238
 O58  C14   C   CH2    0  -0.578    2.2462   0.6571  -0.5251
 O58  C15   C   C      0   0.585    1.0626  -0.1370  -1.0373
 O58  N16   N   NH1    0  -0.637    0.0509  -0.2520  -0.1568
 O58  O17   O   O      0  -0.483    1.0346  -0.6031  -2.1643
 O58  C18   C   CH1    0  -0.227   -1.1538  -0.9915  -0.4081
 O58  C19   C   C      0   0.552   -2.3579  -0.1550   0.0202
 O58  O20   O   O      0  -0.464   -2.2822   0.6271   0.9509
 O58  N21   N   NH1    0  -0.739   -3.4754  -0.4084  -0.6917
 O58  C22   C   CR6    0   0.349   -4.7698   0.1111  -0.5349
 O58  C23   C   CR16   0  -0.335   -5.7645  -0.4214  -1.3533
 O58  C24   C   CR16   0  -0.308   -7.0648   0.0509  -1.2830
 O58  C25   C   CR6    0   0.168   -7.4257   1.0616  -0.3970
 O58  C26   C   CR16   0  -0.291   -6.4219   1.5791   0.4160
 O58  C27   C   CR16   0  -0.307   -5.1118   1.1267   0.3590
 O58  C28   C   CH2    0  -0.517   -1.1584  -2.3282   0.3641
 O58  C29   C   CR6    0   0.148    0.0046  -3.1903  -0.0333
 O58  C30   C   CR16   0  -0.313    1.2136  -3.1281   0.6549
 O58  C31   C   CR16   0  -0.239    2.2996  -3.8937   0.2502
 O58  C32   C   CR16   0  -0.271    2.1893  -4.7332  -0.8498
 O58  C33   C   CR16   0  -0.241    0.9874  -4.8030  -1.5427
 O58  C34   C   CR16   0  -0.298   -0.0941  -4.0355  -1.1356
 O58  C35   C   CH2    0  -0.694   -8.8308   1.5645  -0.3193
 O58  C36   C   C      0   0.420   -9.6354   1.0840   0.9159
 O58  O37   O   OC    -1  -0.625  -10.8529   1.3534   0.8882
 O58  O38   O   O      0  -0.595   -9.0185   0.4978   1.8212
 O58  H1    H   HCR6   0   0.294    6.8054   1.3985   2.1082
 O58  H2    H   HCR6   0   0.294    7.5742   3.2816   0.7041
 O58  H4    H   HCR6   0   0.287    4.7186   2.1710  -2.2964
 O58  H8    H   HCR5   0   0.339    3.6155   0.5750   2.9741
 O58  H13   H   HCH2   0   0.279    3.5780   0.0773  -2.1132
 O58  H13A  H   HCH2   0   0.260    3.6894  -0.9432  -0.6992
 O58  H14   H   HCH2   0   0.254    2.2315   0.7076   0.5656
 O58  H14A  H   HCH2   0   0.293    2.1319   1.6875  -0.8757
 O58  HN16  H   HNH1   0   0.399    0.1503   0.1611   0.7575
 O58  H18   H   HCH1   0   0.295   -1.2011  -1.1997  -1.4784
 O58  HN21  H   HNH1   0   0.418   -3.3810  -1.0709  -1.4471
 O58  H23   H   HCR6   0   0.264   -5.5207  -1.2096  -2.0567
 O58  H24   H   HCR6   0   0.246   -7.8118  -0.3803  -1.9393
 O58  H26   H   HCR6   0   0.242   -6.6561   2.3744   1.1137
 O58  H27   H   HCR6   0   0.274   -4.3736   1.5703   1.0065
 O58  H28   H   HCH2   0   0.266   -1.1292  -2.1159   1.4358
 O58  H28A  H   HCH2   0   0.268   -2.0981  -2.8479   0.1664
 O58  H30   H   HCR6   0   0.240    1.3075  -2.4772   1.5167
 O58  H31   H   HCR6   0   0.250    3.2307  -3.8386   0.7989
 O58  H32   H   HCR6   0   0.253    3.0336  -5.3339  -1.1632
 O58  H33   H   HCR6   0   0.253    0.8924  -5.4581  -2.3992
 O58  H34   H   HCR6   0   0.244   -1.0297  -4.0945  -1.6808
 O58  H35   H   HCH2   0   0.247   -8.8355   2.6599  -0.3023
 O58  H35A  H   HCH2   0   0.240   -9.3786   1.2815  -1.2219

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
 O58  C6    C1    aromatic  1.386  0.020  1.386
 O58  C2    C1    aromatic  1.384  0.020  1.384
 O58  C1    H1    single    0.930  0.020  1.080
 O58  C3    C2    aromatic  1.386  0.020  1.386
 O58  C2    H2    single    0.930  0.020  1.080
 O58  C4    C3    aromatic  1.385  0.020  1.385
 O58  CL12  C3    single    1.728  0.020  1.728
 O58  C4    C5    aromatic  1.391  0.020  1.391
 O58  C4    H4    single    0.930  0.020  1.080
 O58  C13   C5    single    1.502  0.020  1.502
 O58  C5    C6    aromatic  1.393  0.020  1.393
 O58  C6    N7    single    1.421  0.020  1.421
 O58  C8    N7    aromatic  1.336  0.020  1.336
 O58  N7    N11   aromatic  1.330  0.020  1.330
 O58  C8    N9    aromatic  1.306  0.020  1.306
 O58  C8    H8    single    0.930  0.020  1.080
 O58  N9    N10   aromatic  1.335  0.020  1.335
 O58  N10   N11   aromatic  1.272  0.020  1.272
 O58  C13   C14   single    1.529  0.020  1.529
 O58  C13   H13   single    0.970  0.020  1.090
 O58  C13   H13A  single    0.970  0.020  1.090
 O58  C15   C14   single    1.515  0.020  1.515
 O58  C14   H14   single    0.970  0.020  1.090
 O58  C14   H14A  single    0.970  0.020  1.090
 O58  N16   C15   single    1.346  0.020  1.346
 O58  C15   O17   double    1.220  0.020  1.220
 O58  C18   N16   single    1.436  0.020  1.436
 O58  N16   HN16  single    0.860  0.020  1.020
 O58  C28   C18   single    1.544  0.020  1.544
 O58  C18   C19   single    1.527  0.020  1.527
 O58  C18   H18   single    0.970  0.020  1.090
 O58  O20   C19   double    1.218  0.020  1.218
 O58  C19   N21   single    1.349  0.020  1.349
 O58  N21   C22   single    1.404  0.020  1.404
 O58  N21   HN21  single    0.860  0.020  1.020
 O58  C22   C27   aromatic  1.396  0.020  1.396
 O58  C22   C23   aromatic  1.394  0.020  1.394
 O58  C23   C24   aromatic  1.385  0.020  1.385
 O58  C23   H23   single    0.930  0.020  1.080
 O58  C24   C25   aromatic  1.392  0.020  1.392
 O58  C24   H24   single    0.930  0.020  1.080
 O58  C26   C25   aromatic  1.392  0.020  1.392
 O58  C25   C35   single    1.494  0.020  1.494
 O58  C27   C26   aromatic  1.387  0.020  1.387
 O58  C26   H26   single    0.930  0.020  1.080
 O58  C27   H27   single    0.930  0.020  1.080
 O58  C29   C28   single    1.501  0.020  1.501
 O58  C28   H28   single    0.970  0.020  1.090
 O58  C28   H28A  single    0.970  0.020  1.090
 O58  C34   C29   aromatic  1.392  0.020  1.392
 O58  C29   C30   aromatic  1.392  0.020  1.392
 O58  C31   C30   aromatic  1.389  0.020  1.389
 O58  C30   H30   single    0.930  0.020  1.080
 O58  C32   C31   aromatic  1.388  0.020  1.388
 O58  C31   H31   single    0.930  0.020  1.080
 O58  C33   C32   aromatic  1.389  0.020  1.389
 O58  C32   H32   single    0.930  0.020  1.080
 O58  C33   C34   aromatic  1.387  0.020  1.387
 O58  C33   H33   single    0.930  0.020  1.080
 O58  C34   H34   single    0.930  0.020  1.080
 O58  C36   C35   single    1.550  0.020  1.550
 O58  C35   H35   single    0.970  0.020  1.090
 O58  C35   H35A  single    0.970  0.020  1.090
 O58  O38   C36   deloc     1.242  0.020  1.242
 O58  C36   O37   deloc     1.247  0.020  1.247

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
 O58  H1    C1   C6   120.05  3.000
 O58  H1    C1   C2   120.03  3.000
 O58  C6    C1   C2   119.92  3.000
 O58  H2    C2   C3   121.13  3.000
 O58  H2    C2   C1   120.38  3.000
 O58  C3    C2   C1   118.49  3.000
 O58  CL12  C3   C4   119.14  3.000
 O58  CL12  C3   C2   119.34  3.000
 O58  C4    C3   C2   121.52  3.000
 O58  H4    C4   C5   119.41  3.000
 O58  H4    C4   C3   120.07  3.000
 O58  C5    C4   C3   120.52  3.000
 O58  C13   C5   C6   122.80  3.000
 O58  C6    C5   C4   117.44  3.000
 O58  C13   C5   C4   119.70  3.000
 O58  N7    C6   C5   119.61  3.000
 O58  N7    C6   C1   118.29  3.000
 O58  C5    C6   C1   122.10  3.000
 O58  N11   N7   C8   108.06  3.000
 O58  N11   N7   C6   122.18  3.000
 O58  C8    N7   C6   129.77  3.000
 O58  H8    C8   N9   127.46  3.000
 O58  H8    C8   N7   124.47  3.000
 O58  N9    C8   N7   108.07  3.000
 O58  N10   N9   C8   105.91  3.000
 O58  N11   N10  N9   111.36  3.000
 O58  N10   N11  N7   106.60  3.000
 O58  H13A  C13  H13  106.49  3.000
 O58  H13A  C13  C14  110.08  3.000
 O58  H13   C13  C14  109.42  3.000
 O58  H13A  C13  C5   111.16  3.000
 O58  H13   C13  C5   108.97  3.000
 O58  C14   C13  C5   110.62  3.000
 O58  H14A  C14  H14  105.96  3.000
 O58  H14A  C14  C15  107.68  3.000
 O58  H14   C14  C15  110.58  3.000
 O58  H14A  C14  C13  109.51  3.000
 O58  H14   C14  C13  110.76  3.000
 O58  C15   C14  C13  112.10  3.000
 O58  O17   C15  N16  123.67  3.000
 O58  O17   C15  C14  122.05  3.000
 O58  N16   C15  C14  114.27  3.000
 O58  HN16  N16  C18  116.91  3.000
 O58  HN16  N16  C15  118.95  3.000
 O58  C18   N16  C15  124.07  3.000
 O58  H18   C18  C28  108.98  3.000
 O58  H18   C18  C19  110.20  3.000
 O58  C28   C18  C19  109.37  3.000
 O58  H18   C18  N16  107.84  3.000
 O58  C19   C18  N16  109.29  3.000
 O58  C28   C18  N16  111.16  3.000
 O58  N21   C19  O20  125.12  3.000
 O58  N21   C19  C18  113.71  3.000
 O58  O20   C19  C18  121.13  3.000
 O58  HN21  N21  C22  114.39  3.000
 O58  HN21  N21  C19  116.15  3.000
 O58  C22   N21  C19  129.46  3.000
 O58  C27   C22  C23  118.64  3.000
 O58  C23   C22  N21  116.82  3.000
 O58  C27   C22  N21  124.53  3.000
 O58  H23   C23  C24  119.47  3.000
 O58  H23   C23  C22  119.88  3.000
 O58  C24   C23  C22  120.65  3.000
 O58  H24   C24  C25  119.72  3.000
 O58  H24   C24  C23  118.72  3.000
 O58  C25   C24  C23  121.56  3.000
 O58  C35   C25  C26  121.51  3.000
 O58  C35   C25  C24  121.42  3.000
 O58  C26   C25  C24  117.07  3.000
 O58  H26   C26  C27  118.03  3.000
 O58  H26   C26  C25  119.56  3.000
 O58  C27   C26  C25  122.41  3.000
 O58  H27   C27  C26  119.21  3.000
 O58  H27   C27  C22  121.11  3.000
 O58  C26   C27  C22  119.68  3.000
 O58  H28A  C28  H28  107.03  3.000
 O58  H28A  C28  C29  110.21  3.000
 O58  H28   C28  C29  110.52  3.000
 O58  H28A  C28  C18  108.91  3.000
 O58  H28   C28  C18  108.80  3.000
 O58  C29   C28  C18  111.26  3.000
 O58  C34   C29  C30  118.68  3.000
 O58  C30   C29  C28  121.07  3.000
 O58  C34   C29  C28  120.21  3.000
 O58  H30   C30  C31  119.66  3.000
 O58  H30   C30  C29  119.66  3.000
 O58  C31   C30  C29  120.68  3.000
 O58  H31   C31  C32  120.07  3.000
 O58  H31   C31  C30  119.80  3.000
 O58  C32   C31  C30  120.14  3.000
 O58  H32   C32  C33  120.17  3.000
 O58  H32   C32  C31  120.20  3.000
 O58  C33   C32  C31  119.63  3.000
 O58  H33   C33  C34  119.91  3.000
 O58  H33   C33  C32  120.07  3.000
 O58  C34   C33  C32  120.03  3.000
 O58  H34   C34  C33  119.67  3.000
 O58  H34   C34  C29  119.48  3.000
 O58  C33   C34  C29  120.85  3.000
 O58  H35A  C35  H35  105.64  3.000
 O58  H35A  C35  C36  108.51  3.000
 O58  H35   C35  C36  107.18  3.000
 O58  H35A  C35  C25  109.95  3.000
 O58  H35   C35  C25  109.96  3.000
 O58  C36   C35  C25  115.16  3.000
 O58  O38   C36  O37  127.06  3.000
 O58  O37   C36  C35  114.96  3.000
 O58  O38   C36  C35  117.97  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
 O58  CONST_01  C4    C5   C6   C1     0.00   0.0  0
 O58  CONST_04  C4    C3   C2   C1     0.00   0.0  0
 O58  CONST_05  C5    C6   C1   C2     0.00   0.0  0
 O58  CONST_06  N7    C6   C1   C2   180.00   0.0  0
 O58  CONST_07  C5    C4   C3   C2     0.00   0.0  0
 O58  CONST_08  C6    C1   C2   C3     0.00   0.0  0
 O58  CONST_09  C6    C5   C4   C3     0.00   0.0  0
 O58  CONST_10  N7    C6   C5   C4   180.00   0.0  0
 O58  CONST_13  N9    C8   N7   C6   180.00   0.0  0
 O58  CONST_14  N10   N11  N7   C6   180.00   0.0  0
 O58  CONST_15  N10   N9   C8   N7     0.00   0.0  0
 O58  CONST_16  N9    N10  N11  N7     0.00   0.0  0
 O58  CONST_17  N10   N11  N7   C8     0.00   0.0  0
 O58  CONST_18  N11   N10  N9   C8     0.00   0.0  0
 O58  CONST_19  N11   N7   C8   N9     0.00   0.0  0
 O58  CONST_20  C25   C26  C27  C22    0.00   0.0  0
 O58  CONST_21  C25   C24  C23  C22    0.00   0.0  0
 O58  CONST_22  C26   C27  C22  C23    0.00   0.0  0
 O58  CONST_23  C26   C25  C24  C23    0.00   0.0  0
 O58  CONST_24  C27   C22  C23  C24    0.00   0.0  0
 O58  CONST_25  C27   C26  C25  C24    0.00   0.0  0
 O58  CONST_26  C32   C33  C34  C29    0.00   0.0  0
 O58  CONST_27  C32   C31  C30  C29    0.00   0.0  0
 O58  CONST_28  C33   C34  C29  C30    0.00   0.0  0
 O58  CONST_29  C33   C32  C31  C30    0.00   0.0  0
 O58  CONST_30  C34   C29  C30  C31    0.00   0.0  0
 O58  CONST_31  C34   C33  C32  C31    0.00   0.0  0
 O58  CONST_32  C13   C5   C6   C1   180.00   0.0  0
 O58  CONST_33  CL12  C3   C2   C1   180.00   0.0  0
 O58  CONST_34  C13   C5   C4   C3   180.00   0.0  0
 O58  CONST_35  CL12  C3   C4   C5   180.00   0.0  0
 O58  CONST_36  C13   C5   C6   N7     0.00   0.0  0
 O58  CONST_37  C26   C27  C22  N21  180.00   0.0  0
 O58  CONST_38  C24   C23  C22  N21  180.00   0.0  0
 O58  CONST_39  C35   C25  C24  C23  180.00   0.0  0
 O58  CONST_40  C35   C25  C26  C27  180.00   0.0  0
 O58  CONST_41  C33   C34  C29  C28  180.00   0.0  0
 O58  CONST_42  C31   C30  C29  C28  180.00   0.0  0
 O58  CONST_43  H4    C4   C3   C2   180.00   0.0  0
 O58  CONST_44  H1    C1   C2   C3   180.00   0.0  0
 O58  CONST_45  H2    C2   C3   C4   180.00   0.0  0
 O58  CONST_46  H8    C8   N7   C6     0.00   0.0  0
 O58  CONST_47  H26   C26  C27  C22  180.00   0.0  0
 O58  CONST_48  H24   C24  C23  C22  180.00   0.0  0
 O58  CONST_49  H27   C27  C22  C23  180.00   0.0  0
 O58  CONST_50  H23   C23  C24  C25  180.00   0.0  0
 O58  CONST_51  H33   C33  C34  C29  180.00   0.0  0
 O58  CONST_52  H31   C31  C30  C29  180.00   0.0  0
 O58  CONST_53  H34   C34  C29  C30  180.00   0.0  0
 O58  CONST_54  H32   C32  C31  C30  180.00   0.0  0
 O58  CONST_55  H30   C30  C31  C32  180.00   0.0  0
 O58  CONST_56  C27   C22  N21  C19    0.00   0.0  0
 O58  CONST_57  C23   C22  N21  C19  180.00   0.0  0
 O58  CONST_58  HN21  N21  C22  C23    0.00   0.0  0
 O58  CONST_59  C22   N21  C19  C18  180.00   0.0  0
 O58  CONST_60  C22   N21  C19  O20    0.00   0.0  0
 O58  CONST_61  C18   N16  C15  C14  180.00   0.0  0
 O58  CONST_62  C18   N16  C15  O17    0.00   0.0  0
 O58  CONST_63  HN16  N16  C15  C14    0.00   0.0  0
 O58  Var_01    C14   C13  C5   C4   -90.59  30.0  2
 O58  Var_02    C34   C29  C28  C18  -86.25  30.0  2
 O58  Var_03    C36   C35  C25  C24  104.62  30.0  2
 O58  Var_04    C15   C14  C13  C5   177.55  30.0  3
 O58  Var_05    O38   C36  C35  C25   10.10  30.0  2
 O58  Var_06    N16   C15  C14  C13  143.76  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
 O58  chir_01  C18  N16  C28  C19  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
 O58  plan-1  C6    0.020
 O58  plan-1  N7    0.020
 O58  plan-1  C8    0.020
 O58  plan-1  N9    0.020
 O58  plan-1  N10   0.020
 O58  plan-1  N11   0.020
 O58  plan-1  H8    0.020
 O58  plan-2  C35   0.020
 O58  plan-2  C36   0.020
 O58  plan-2  O37   0.020
 O58  plan-2  O38   0.020
 O58  plan-3  C1    0.020
 O58  plan-3  C2    0.020
 O58  plan-3  C3    0.020
 O58  plan-3  C4    0.020
 O58  plan-3  C5    0.020
 O58  plan-3  C6    0.020
 O58  plan-3  N7    0.020
 O58  plan-3  CL12  0.020
 O58  plan-3  C13   0.020
 O58  plan-3  H1    0.020
 O58  plan-3  H2    0.020
 O58  plan-3  H4    0.020
 O58  plan-4  N21   0.020
 O58  plan-4  C22   0.020
 O58  plan-4  C23   0.020
 O58  plan-4  C24   0.020
 O58  plan-4  C25   0.020
 O58  plan-4  C26   0.020
 O58  plan-4  C27   0.020
 O58  plan-4  C35   0.020
 O58  plan-4  H23   0.020
 O58  plan-4  H24   0.020
 O58  plan-4  H26   0.020
 O58  plan-4  H27   0.020
 O58  plan-5  C28   0.020
 O58  plan-5  C29   0.020
 O58  plan-5  C30   0.020
 O58  plan-5  C31   0.020
 O58  plan-5  C32   0.020
 O58  plan-5  C33   0.020
 O58  plan-5  C34   0.020
 O58  plan-5  H30   0.020
 O58  plan-5  H31   0.020
 O58  plan-5  H32   0.020
 O58  plan-5  H33   0.020
 O58  plan-5  H34   0.020
 O58  plan-6  C14   0.020
 O58  plan-6  C15   0.020
 O58  plan-6  N16   0.020
 O58  plan-6  O17   0.020
 O58  plan-6  C18   0.020
 O58  plan-6  HN16  0.020
 O58  plan-7  C18   0.020
 O58  plan-7  C19   0.020
 O58  plan-7  O20   0.020
 O58  plan-7  N21   0.020
 O58  plan-7  C22   0.020
 O58  plan-7  HN21  0.020

