# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 11:08:52 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S,3R)-N-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)benzyl]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-1-phenylbutan-2-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4
#
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
 C7M  C7M  (2S,3R)-N-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)benzyl]-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-1-phenylbutan-2-aminium  ligand  67  37  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C7M
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
 C7M  C1    C   CH3   0  -0.442   7.9857   2.3059   1.8063
 C7M  O2    O   O2    0  -0.458   7.6737   0.9380   2.0109
 C7M  C3    C   CR6   0   0.407   6.8723   0.3219   1.1379
 C7M  C4    C   CR16  0  -0.330   6.6054  -1.0296   1.3925
 C7M  C5    C   CR16  0  -0.217   5.7914  -1.7495   0.5469
 C7M  C6    C   CR6   0  -0.234   5.2313  -1.1275  -0.5684
 C7M  C7    C   CR16  0  -0.214   5.4899   0.2091  -0.8291
 C7M  C8    C   CR16  0  -0.374   6.3091   0.9371   0.0198
 C7M  S9    S   S     0   1.374   4.1548  -2.0435  -1.6204
 C7M  O10   O   OS    0  -0.654   4.5745  -3.4345  -1.6147
 C7M  O11   O   OS    0  -0.655   4.0279  -1.3207  -2.8752
 C7M  N12   N   NC1   0  -0.734   2.6601  -2.0259  -0.9164
 C7M  C13   C   CH2   0  -0.312   2.0147  -0.7399  -0.7019
 C7M  C14   C   CH1   0  -0.017   0.5586  -0.9784  -0.3277
 C7M  O16   O   OH1   0  -0.652   0.4147  -1.6626   0.8915
 C7M  C17   C   CH1   0  -0.121  -0.2448   0.3304  -0.3408
 C7M  C19   C   CH2   0  -0.573   0.3684   1.4503   0.5092
 C7M  C20   C   CR6   0   0.098  -0.4970   2.6795   0.5759
 C7M  C21   C   CR16  0  -0.312  -1.3474   2.8937   1.6580
 C7M  C22   C   CR16  0  -0.237  -2.1913   3.9963   1.6907
 C7M  C23   C   CR16  0  -0.272  -2.1840   4.9073   0.6428
 C7M  C24   C   CR16  0  -0.266  -1.3264   4.7109  -0.4340
 C7M  C25   C   CR16  0  -0.283  -0.4959   3.5995  -0.4702
 C7M  N26   N   NT2   1  -0.703  -1.6319   0.0622   0.1486
 C7M  C29   C   CH2   0  -0.406  -2.4215  -0.9753  -0.5818
 C7M  C30   C   CR6   0   0.078  -3.7973  -1.1054   0.0038
 C7M  C31   C   CR16  0  -0.257  -4.0720  -2.1644   0.8565
 C7M  C32   C   CR6   0  -0.030  -5.3527  -2.3406   1.3580
 C7M  CL33  CL  CL    0  -0.110  -5.6761  -3.6751   2.4068
 C7M  C34   C   CR16  0  -0.211  -6.3724  -1.4658   1.0255
 C7M  C35   C   CR16  0  -0.291  -6.0968  -0.3884   0.1990
 C7M  C36   C   CR6   0   0.320  -4.8206  -0.2034  -0.3171
 C7M  N37   N   NR5   0  -0.453  -4.5292   0.8678  -1.1660
 C7M  C38   C   CR15  0   0.129  -5.4002   1.5652  -1.9904
 C7M  N39   N   N     0  -0.296  -4.8967   2.6606  -2.3870
 C7M  N40   N   NR15  0  -0.342  -3.5920   2.6776  -1.8548
 C7M  N41   N   NR15  0  -0.375  -3.6280   1.8579  -0.6905
 C7M  H42   H   HCH3  0   0.237   8.5116   2.4624   0.8619
 C7M  H43   H   HCH3  0   0.236   7.0902   2.9311   1.8246
 C7M  H44   H   HCH3  0   0.266   8.6375   2.5974   2.6252
 C7M  H45   H   HCR6  0   0.281   7.0492  -1.5068   2.2566
 C7M  H46   H   HCR6  0   0.286   5.6030  -2.7941   0.7568
 C7M  H47   H   HCR6  0   0.289   5.0678   0.6989  -1.6960
 C7M  H48   H   HCR6  0   0.295   6.5000   1.9755  -0.2114
 C7M  H49   H   HNC1  0   0.411   2.6198  -2.6417  -0.1100
 C7M  H50   H   HCH2  0   0.258   2.5234  -0.1524   0.0728
 C7M  H51   H   HCH2  0   0.287   2.0498  -0.1650  -1.6279
 C7M  H15   H   HCH1  0   0.294   0.1412  -1.6390  -1.0913
 C7M  H52   H   HOH1  0   0.462   0.9096  -1.2142   1.5869
 C7M  H18   H   HCH1  0   0.322  -0.3525   0.6701  -1.3735
 C7M  H53   H   HCH2  0   0.279   0.5790   1.0886   1.5195
 C7M  H54   H   HCH2  0   0.304   1.3293   1.7087   0.0630
 C7M  H55   H   HCR6  0   0.268  -1.3551   2.1914   2.4842
 C7M  H56   H   HCR6  0   0.266  -2.8500   4.1450   2.5362
 C7M  H57   H   HCR6  0   0.267  -2.8368   5.7700   0.6659
 C7M  H58   H   HCR6  0   0.273  -1.3078   5.4224  -1.2494
 C7M  H59   H   HCR6  0   0.261   0.1661   3.4514  -1.3151
 C7M  H27   H   HNT2  0   0.453  -1.6013  -0.1810   1.1410
 C7M  H28   H   HNT2  0   0.498  -2.1875   0.9408   0.0494
 C7M  H60   H   HCH2  0   0.324  -2.4576  -0.6695  -1.6273
 C7M  H61   H   HCH2  0   0.328  -1.8987  -1.9251  -0.5175
 C7M  H62   H   HCR6  0   0.291  -3.2888  -2.8671   1.1104
 C7M  H63   H   HCR6  0   0.296  -7.3701  -1.6036   1.4187
 C7M  H64   H   HCR6  0   0.294  -6.8857   0.3146  -0.0342
 C7M  H65   H   HCR5  0   0.320  -6.3515   1.1659  -2.3075
 C7M  H40   H   HNR5  0   0.402  -3.3427   3.6194  -1.5766
 C7M  H41   H   HNR5  0   0.379  -4.1157   2.3698   0.0610

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
 C7M  C1   O2    single    1.418  0.020  1.418
 C7M  C1   H42   single    0.970  0.020  1.090
 C7M  C1   H43   single    0.970  0.020  1.090
 C7M  C1   H44   single    0.970  0.020  1.090
 C7M  O2   C3    single    1.336  0.020  1.336
 C7M  C3   C4    aromatic  1.401  0.020  1.401
 C7M  C3   C8    aromatic  1.395  0.020  1.395
 C7M  C4   C5    aromatic  1.377  0.020  1.377
 C7M  C4   H45   single    0.930  0.020  1.080
 C7M  C5   C6    aromatic  1.394  0.020  1.394
 C7M  C5   H46   single    0.930  0.020  1.080
 C7M  C6   C7    aromatic  1.386  0.020  1.386
 C7M  C6   S9    single    1.762  0.020  1.762
 C7M  C7   C8    aromatic  1.386  0.020  1.386
 C7M  C7   H47   single    0.930  0.020  1.080
 C7M  C8   H48   single    0.930  0.020  1.080
 C7M  S9   O10   double    1.453  0.020  1.453
 C7M  S9   O11   double    1.454  0.020  1.454
 C7M  S9   N12   single    1.652  0.020  1.652
 C7M  N12  C13   single    1.455  0.020  1.455
 C7M  N12  H49   single    0.890  0.020  1.040
 C7M  C13  C14   single    1.522  0.020  1.522
 C7M  C13  H50   single    0.970  0.020  1.090
 C7M  C13  H51   single    0.970  0.020  1.090
 C7M  C14  O16   single    1.405  0.020  1.405
 C7M  C14  C17   single    1.536  0.020  1.536
 C7M  C14  H15   single    0.970  0.020  1.090
 C7M  O16  H52   single    0.850  0.020  0.980
 C7M  C17  C19   single    1.534  0.020  1.534
 C7M  C17  N26   single    1.495  0.020  1.495
 C7M  C17  H18   single    0.970  0.020  1.090
 C7M  C19  C20   single    1.505  0.020  1.505
 C7M  C19  H53   single    0.970  0.020  1.090
 C7M  C19  H54   single    0.970  0.020  1.090
 C7M  C20  C21   aromatic  1.393  0.020  1.393
 C7M  C20  C25   aromatic  1.393  0.020  1.393
 C7M  C21  C22   aromatic  1.389  0.020  1.389
 C7M  C21  H55   single    0.930  0.020  1.080
 C7M  C22  C23   aromatic  1.389  0.020  1.389
 C7M  C22  H56   single    0.930  0.020  1.080
 C7M  C23  C24   aromatic  1.390  0.020  1.390
 C7M  C23  H57   single    0.930  0.020  1.080
 C7M  C24  C25   aromatic  1.388  0.020  1.388
 C7M  C24  H58   single    0.930  0.020  1.080
 C7M  C25  H59   single    0.930  0.020  1.080
 C7M  N26  C29   single    1.494  0.020  1.494
 C7M  N26  H27   single    0.890  0.020  1.040
 C7M  N26  H28   single    0.890  0.020  1.040
 C7M  C29  C30   single    1.501  0.020  1.501
 C7M  C29  H60   single    0.970  0.020  1.090
 C7M  C29  H61   single    0.970  0.020  1.090
 C7M  C30  C31   aromatic  1.387  0.020  1.387
 C7M  C30  C36   aromatic  1.401  0.020  1.401
 C7M  C31  C32   aromatic  1.387  0.020  1.387
 C7M  C31  H62   single    0.930  0.020  1.080
 C7M  C32  CL33  single    1.728  0.020  1.728
 C7M  C32  C34   aromatic  1.384  0.020  1.384
 C7M  C34  C35   aromatic  1.386  0.020  1.386
 C7M  C34  H63   single    0.930  0.020  1.080
 C7M  C35  C36   aromatic  1.389  0.020  1.389
 C7M  C35  H64   single    0.930  0.020  1.080
 C7M  C36  N37   single    1.398  0.020  1.398
 C7M  N37  C38   single    1.387  0.020  1.387
 C7M  N37  N41   single    1.421  0.020  1.421
 C7M  C38  N39   double    1.269  0.020  1.269
 C7M  C38  H65   single    0.930  0.020  1.080
 C7M  N39  N40   single    1.409  0.020  1.409
 C7M  N40  N41   single    1.424  0.020  1.424
 C7M  N40  H40   single    0.890  0.020  1.040
 C7M  N41  H41   single    0.890  0.020  1.040

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
 C7M  H44   C1   H43   109.00  3.000
 C7M  H44   C1   H42   108.93  3.000
 C7M  H43   C1   H42   109.10  3.000
 C7M  H44   C1   O2    106.38  3.000
 C7M  H43   C1   O2    111.68  3.000
 C7M  H42   C1   O2    111.65  3.000
 C7M  C3    O2   C1    118.86  3.000
 C7M  C8    C3   C4    119.62  3.000
 C7M  C8    C3   O2    124.25  3.000
 C7M  C4    C3   O2    116.14  3.000
 C7M  H45   C4   C5    120.14  3.000
 C7M  H45   C4   C3    119.50  3.000
 C7M  C5    C4   C3    120.36  3.000
 C7M  H46   C5   C6    121.06  3.000
 C7M  H46   C5   C4    119.25  3.000
 C7M  C6    C5   C4    119.69  3.000
 C7M  S9    C6   C7    120.19  3.000
 C7M  S9    C6   C5    119.41  3.000
 C7M  C7    C6   C5    120.37  3.000
 C7M  H47   C7   C8    118.92  3.000
 C7M  H47   C7   C6    120.98  3.000
 C7M  C8    C7   C6    120.10  3.000
 C7M  H48   C8   C7    118.55  3.000
 C7M  H48   C8   C3    121.59  3.000
 C7M  C7    C8   C3    119.86  3.000
 C7M  N12   S9   O11   106.47  3.000
 C7M  N12   S9   O10   105.66  3.000
 C7M  O11   S9   O10   120.31  3.000
 C7M  N12   S9   C6    107.02  3.000
 C7M  O11   S9   C6    108.07  3.000
 C7M  O10   S9   C6    108.59  3.000
 C7M  H49   N12  C13   113.66  3.000
 C7M  H49   N12  S9    111.59  3.000
 C7M  C13   N12  S9    118.27  3.000
 C7M  H51   C13  H50   107.59  3.000
 C7M  H51   C13  C14   108.79  3.000
 C7M  H50   C13  C14   110.72  3.000
 C7M  H51   C13  N12   109.06  3.000
 C7M  H50   C13  N12   111.82  3.000
 C7M  C14   C13  N12   108.80  3.000
 C7M  H15   C14  C17   108.03  3.000
 C7M  H15   C14  O16   105.83  3.000
 C7M  C17   C14  O16   111.63  3.000
 C7M  H15   C14  C13   106.76  3.000
 C7M  C17   C14  C13   111.40  3.000
 C7M  O16   C14  C13   112.79  3.000
 C7M  H52   O16  C14   110.28  3.000
 C7M  H18   C17  N26   105.89  3.000
 C7M  H18   C17  C19   109.64  3.000
 C7M  N26   C17  C19   108.69  3.000
 C7M  H18   C17  C14   108.95  3.000
 C7M  N26   C17  C14   109.25  3.000
 C7M  C19   C17  C14   114.10  3.000
 C7M  H54   C19  H53   106.66  3.000
 C7M  H54   C19  C20   109.35  3.000
 C7M  H53   C19  C20   109.88  3.000
 C7M  H54   C19  C17   107.37  3.000
 C7M  H53   C19  C17   110.33  3.000
 C7M  C20   C19  C17   113.02  3.000
 C7M  C25   C20  C21   118.83  3.000
 C7M  C25   C20  C19   120.38  3.000
 C7M  C21   C20  C19   120.74  3.000
 C7M  H55   C21  C22   119.47  3.000
 C7M  H55   C21  C20   119.78  3.000
 C7M  C22   C21  C20   120.75  3.000
 C7M  H56   C22  C23   120.18  3.000
 C7M  H56   C22  C21   119.83  3.000
 C7M  C23   C22  C21   120.00  3.000
 C7M  H57   C23  C24   120.08  3.000
 C7M  H57   C23  C22   120.25  3.000
 C7M  C24   C23  C22   119.67  3.000
 C7M  H58   C24  C25   119.76  3.000
 C7M  H58   C24  C23   120.08  3.000
 C7M  C25   C24  C23   120.16  3.000
 C7M  H59   C25  C24   119.70  3.000
 C7M  H59   C25  C20   119.71  3.000
 C7M  C24   C25  C20   120.58  3.000
 C7M  H28   N26  H27   107.96  3.000
 C7M  H28   N26  C29   104.87  3.000
 C7M  H27   N26  C29   108.98  3.000
 C7M  H28   N26  C17   108.15  3.000
 C7M  H27   N26  C17   109.43  3.000
 C7M  C29   N26  C17   117.05  3.000
 C7M  H61   C29  H60   108.55  3.000
 C7M  H61   C29  C30   110.02  3.000
 C7M  H60   C29  C30   111.61  3.000
 C7M  H61   C29  N26   108.90  3.000
 C7M  H60   C29  N26   106.95  3.000
 C7M  C30   C29  N26   110.72  3.000
 C7M  C36   C30  C31   119.18  3.000
 C7M  C36   C30  C29   121.62  3.000
 C7M  C31   C30  C29   119.18  3.000
 C7M  H62   C31  C32   120.07  3.000
 C7M  H62   C31  C30   119.77  3.000
 C7M  C32   C31  C30   120.15  3.000
 C7M  C34   C32  CL33  119.74  3.000
 C7M  C34   C32  C31   120.88  3.000
 C7M  CL33  C32  C31   119.38  3.000
 C7M  H63   C34  C35   119.98  3.000
 C7M  H63   C34  C32   120.79  3.000
 C7M  C35   C34  C32   119.22  3.000
 C7M  H64   C35  C36   120.22  3.000
 C7M  H64   C35  C34   119.25  3.000
 C7M  C36   C35  C34   120.53  3.000
 C7M  N37   C36  C35   121.29  3.000
 C7M  N37   C36  C30   118.70  3.000
 C7M  C35   C36  C30   120.01  3.000
 C7M  N41   N37  C38   104.29  3.000
 C7M  N41   N37  C36   117.59  3.000
 C7M  C38   N37  C36   127.98  3.000
 C7M  H65   C38  N39   125.25  3.000
 C7M  H65   C38  N37   122.82  3.000
 C7M  N39   C38  N37   111.75  3.000
 C7M  N40   N39  C38   105.05  3.000
 C7M  H40   N40  N41   108.46  3.000
 C7M  H40   N40  N39   110.04  3.000
 C7M  N41   N40  N39   106.16  3.000
 C7M  H41   N41  N40   108.77  3.000
 C7M  H41   N41  N37   106.85  3.000
 C7M  N40   N41  N37    98.25  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
 C7M  CONST_01  C6    C5   C4   C3       0.00   0.0  0
 C7M  CONST_02  C6    C7   C8   C3       0.00   0.0  0
 C7M  CONST_03  C7    C8   C3   C4       0.00   0.0  0
 C7M  CONST_04  C7    C6   C5   C4       0.00   0.0  0
 C7M  CONST_05  C8    C3   C4   C5       0.00   0.0  0
 C7M  CONST_06  C8    C7   C6   C5       0.00   0.0  0
 C7M  CONST_07  C23   C22  C21  C20      0.00   0.0  0
 C7M  CONST_08  C23   C24  C25  C20      0.00   0.0  0
 C7M  CONST_09  C24   C25  C20  C21      0.00   0.0  0
 C7M  CONST_10  C24   C23  C22  C21      0.00   0.0  0
 C7M  CONST_11  C25   C20  C21  C22      0.00   0.0  0
 C7M  CONST_12  C25   C24  C23  C22      0.00   0.0  0
 C7M  CONST_13  C34   C32  C31  C30      0.00   0.0  0
 C7M  CONST_14  C34   C35  C36  C30      0.00   0.0  0
 C7M  CONST_15  C35   C36  C30  C31      0.00   0.0  0
 C7M  CONST_16  C35   C34  C32  C31      0.00   0.0  0
 C7M  CONST_17  C36   C30  C31  C32      0.00   0.0  0
 C7M  CONST_18  C36   C35  C34  C32      0.00   0.0  0
 C7M  CONST_19  N37   C36  C30  C31    180.00   0.0  0
 C7M  CONST_20  N37   C36  C35  C34    180.00   0.0  0
 C7M  CONST_22  N40   N41  N37  C36    180.00   0.0  0
 C7M  CONST_23  N40   N39  C38  N37      0.00   0.0  0
 C7M  CONST_28  C5    C4   C3   O2     180.00   0.0  0
 C7M  CONST_29  C7    C8   C3   O2     180.00   0.0  0
 C7M  CONST_30  S9    C6   C5   C4     180.00   0.0  0
 C7M  CONST_31  S9    C6   C7   C8     180.00   0.0  0
 C7M  CONST_32  C22   C21  C20  C19    180.00   0.0  0
 C7M  CONST_33  C24   C25  C20  C19    180.00   0.0  0
 C7M  CONST_34  C32   C31  C30  C29    180.00   0.0  0
 C7M  CONST_35  C35   C36  C30  C29    180.00   0.0  0
 C7M  CONST_36  N37   C36  C30  C29      0.00   0.0  0
 C7M  CONST_37  CL33  C32  C31  C30    180.00   0.0  0
 C7M  CONST_38  C35   C34  C32  CL33   180.00   0.0  0
 C7M  CONST_39  H46   C5   C4   C3     180.00   0.0  0
 C7M  CONST_40  H47   C7   C8   C3     180.00   0.0  0
 C7M  CONST_41  H48   C8   C3   C4     180.00   0.0  0
 C7M  CONST_42  H45   C4   C5   C6     180.00   0.0  0
 C7M  CONST_43  H56   C22  C21  C20    180.00   0.0  0
 C7M  CONST_44  H58   C24  C25  C20    180.00   0.0  0
 C7M  CONST_45  H59   C25  C20  C21    180.00   0.0  0
 C7M  CONST_46  H57   C23  C22  C21    180.00   0.0  0
 C7M  CONST_47  H55   C21  C22  C23    180.00   0.0  0
 C7M  CONST_48  H64   C35  C36  C30    180.00   0.0  0
 C7M  CONST_49  H63   C34  C32  C31    180.00   0.0  0
 C7M  CONST_50  H62   C31  C32  C34    180.00   0.0  0
 C7M  Var_01    C38   N37  C36  C30    154.23  30.0  2
 C7M  Var_02    C4    C3   O2   C1     179.81  30.0  2
 C7M  Var_03    O10   S9   C6   C5     -31.66  30.0  2
 C7M  Var_04    C21   C20  C19  C17     97.18  30.0  2
 C7M  Var_05    C31   C30  C29  N26   -101.42  30.0  2
 C7M  Var_06    C13   N12  S9   C6      60.46  30.0  3
 C7M  Var_07    C30   C29  N26  C17   -178.62  30.0  3
 C7M  Var_08    H42   C1   O2   C3     -61.52  30.0  3
 C7M  Var_09    C14   C13  N12  S9     168.09  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
 C7M  chir_01  C14  C13  O16  C17  negativ
 C7M  chir_02  C17  N26  C19  C14  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
 C7M  plan-1  C36   0.020
 C7M  plan-1  N37   0.020
 C7M  plan-1  C38   0.020
 C7M  plan-1  N39   0.020
 C7M  plan-1  N40   0.020
 C7M  plan-1  N41   0.020
 C7M  plan-1  H65   0.020
 C7M  plan-1  H40   0.020
 C7M  plan-1  H41   0.020
 C7M  plan-2  O2    0.020
 C7M  plan-2  C3    0.020
 C7M  plan-2  C4    0.020
 C7M  plan-2  C5    0.020
 C7M  plan-2  C6    0.020
 C7M  plan-2  C7    0.020
 C7M  plan-2  C8    0.020
 C7M  plan-2  S9    0.020
 C7M  plan-2  H45   0.020
 C7M  plan-2  H46   0.020
 C7M  plan-2  H47   0.020
 C7M  plan-2  H48   0.020
 C7M  plan-3  C19   0.020
 C7M  plan-3  C20   0.020
 C7M  plan-3  C21   0.020
 C7M  plan-3  C22   0.020
 C7M  plan-3  C23   0.020
 C7M  plan-3  C24   0.020
 C7M  plan-3  C25   0.020
 C7M  plan-3  H55   0.020
 C7M  plan-3  H56   0.020
 C7M  plan-3  H57   0.020
 C7M  plan-3  H58   0.020
 C7M  plan-3  H59   0.020
 C7M  plan-4  C29   0.020
 C7M  plan-4  C30   0.020
 C7M  plan-4  C31   0.020
 C7M  plan-4  C32   0.020
 C7M  plan-4  CL33  0.020
 C7M  plan-4  C34   0.020
 C7M  plan-4  C35   0.020
 C7M  plan-4  C36   0.020
 C7M  plan-4  N37   0.020
 C7M  plan-4  H62   0.020
 C7M  plan-4  H63   0.020
 C7M  plan-4  H64   0.020

