# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 03:13:42 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O
#
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
 786  786  (2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide  ligand  68  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_786
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
 786  C1    C  CH2   0  -0.296   0.5701  -0.7376   1.8060
 786  N2    N  NR5   0  -0.466   1.4135  -0.7568   0.6165
 786  C3    C  CR15  0  -0.148   2.6755  -1.4557   0.8414
 786  C4    C  CH2   0  -0.471   2.6137  -1.8443   2.3257
 786  C5    C  CH2   0  -0.471   1.1208  -1.8950   2.6257
 786  C6    C  C     0   0.551   1.1098  -0.3104  -0.6030
 786  O7    O  O     0  -0.491   1.8424  -0.4831  -1.5715
 786  C8    C  CH1   0  -0.095  -0.1954   0.4582  -0.7977
 786  C9    C  CH1   0  -0.102  -0.0662   1.8632  -0.1695
 786  C10   C  C     0   0.521  -1.3490   2.6418  -0.4674
 786  O11   O  OH1   0  -0.664  -0.4721   0.5589  -2.1601
 786  O12   O  O     0  -0.485  -1.3521   3.5273  -1.3096
 786  N13   N  NH1   0  -0.621  -2.4274   2.2456   0.2171
 786  O14   O  OH1   0  -0.646   1.0416   2.5419  -0.6672
 786  C15   C  CH1   0  -0.183  -3.7624   2.7993   0.0294
 786  C16   C  CR6   0   0.141  -4.7693   1.6735   0.0799
 786  C17   C  CR16  0  -0.305  -5.3397   1.1865  -1.0910
 786  C18   C  CR16  0  -0.286  -6.2347   0.1289  -1.0738
 786  C19   C  CR6   0   0.370  -6.5774  -0.4611   0.1371
 786  C20   C  CR16  0  -0.302  -6.0256   0.0186   1.3196
 786  C21   C  CR16  0  -0.296  -5.1270   1.0724   1.2830
 786  N22   N  NR5   0  -0.400  -7.4815  -1.5400   0.1630
 786  C23   C  CR5   0   0.495   3.8466  -0.5669   0.5449
 786  N24   N  N     0  -0.279  -8.3336  -1.7304  -0.8472
 786  C25   C  CR15  0  -0.034  -9.0200  -2.8066  -0.5278
 786  C26   C  CR15  0  -0.509  -8.6101  -3.3307   0.7123
 786  C27   C  CR15  0   0.039  -7.6140  -2.4855   1.1245
 786  N28   N  N     0  -0.432   3.7964   0.7068   0.9816
 786  C29   C  CR5   0   0.330   4.8815   1.3659   0.6542
 786  S30   S  S2    0   0.217   6.0838   0.4343  -0.1959
 786  C31   C  CR5   0  -0.595   5.0011  -0.9255  -0.0941
 786  N32   N  NH1   0  -0.626   5.0988   2.6429   0.9465
 786  C33   C  CH3   0  -0.538   6.2969   3.3538   0.5781
 786  C34   C  CH3   0  -0.647  -4.0475   3.9138   1.0299
 786  S35   S  S     0   1.194   5.4249  -2.3916  -0.9153
 786  O36   O  OS    0  -0.674   6.8768  -2.3622  -1.0856
 786  O37   O  OS    0  -0.663   4.8176  -3.5282  -0.2256
 786  C38   C  CH3   0  -0.779   4.6743  -2.2584  -2.5210
 786  H1    H  HCH2  0   0.254   0.6720   0.2076   2.3465
 786  H1A   H  HCH2  0   0.264  -0.4808  -0.8761   1.5537
 786  H3    H  HCR5  0   0.276   2.7073  -2.3489   0.2176
 786  H4    H  HCH2  0   0.268   3.1268  -2.7863   2.5098
 786  H4A   H  HCH2  0   0.255   3.0914  -1.0768   2.9373
 786  H5    H  HCH2  0   0.262   0.8996  -1.7883   3.6864
 786  H5A   H  HCH2  0   0.249   0.6878  -2.8363   2.2817
 786  H8    H  HCH1  0   0.257  -1.0165  -0.0800  -0.3103
 786  H9    H  HCH1  0   0.277   0.0510   1.7660   0.9148
 786  HO11  H  HOH1  0   0.448   0.3565   0.3719  -2.6265
 786  HN13  H  HNH1  0   0.400  -2.3063   1.5703   0.9568
 786  HO14  H  HOH1  0   0.445   0.7567   3.0204  -1.4569
 786  H15   H  HCH1  0   0.274  -3.7828   3.2263  -0.9740
 786  H17   H  HCR6  0   0.262  -5.0793   1.6345  -2.0423
 786  H18   H  HCR6  0   0.277  -6.6595  -0.2360  -1.9979
 786  H20   H  HCR6  0   0.281  -6.2987  -0.4074   2.2755
 786  H21   H  HCR6  0   0.264  -4.7163   1.4280   2.2201
 786  H25   H  HCR5  0   0.269  -9.7891  -3.1756  -1.1891
 786  H26   H  HCR5  0   0.270  -8.9842  -4.2010   1.2243
 786  H27   H  HCR5  0   0.300  -6.9925  -2.5049   2.0039
 786  HN32  H  HNH1  0   0.416   4.3803   3.1183   1.4685
 786  H33   H  HCH3  0   0.251   7.1836   2.9257   1.0516
 786  H33A  H  HCH3  0   0.251   6.4445   3.3530  -0.5043
 786  H33B  H  HCH3  0   0.279   6.2020   4.3845   0.9042
 786  H34   H  HCH3  0   0.230  -3.9946   3.5577   2.0589
 786  H34A  H  HCH3  0   0.246  -3.3212   4.7180   0.9140
 786  H34B  H  HCH3  0   0.241  -5.0423   4.3270   0.8643
 786  H38   H  HCH3  0   0.286   5.0932  -1.3972  -3.0366
 786  H38A  H  HCH3  0   0.305   4.8997  -3.1714  -3.0710
 786  H38B  H  HCH3  0   0.294   3.6008  -2.1348  -2.4026

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
 786  C5   C1    single    1.521  0.020  1.521
 786  C1   N2    single    1.458  0.020  1.458
 786  C1   H1    single    0.970  0.020  1.090
 786  C1   H1A   single    0.970  0.020  1.090
 786  C3   N2    single    1.460  0.020  1.460
 786  N2   C6    single    1.334  0.020  1.334
 786  C4   C3    single    1.536  0.020  1.536
 786  C23  C3    single    1.500  0.020  1.500
 786  C3   H3    single    0.970  0.020  1.090
 786  C4   C5    single    1.524  0.020  1.524
 786  C4   H4    single    0.970  0.020  1.090
 786  C4   H4A   single    0.970  0.020  1.090
 786  C5   H5    single    0.970  0.020  1.090
 786  C5   H5A   single    0.970  0.020  1.090
 786  C6   O7    double    1.227  0.020  1.227
 786  C6   C8    single    1.527  0.020  1.527
 786  C8   C9    single    1.544  0.020  1.544
 786  C8   O11   single    1.394  0.020  1.394
 786  C8   H8    single    0.970  0.020  1.090
 786  C9   O14   single    1.391  0.020  1.391
 786  C9   C10   single    1.530  0.020  1.530
 786  C9   H9    single    0.970  0.020  1.090
 786  O12  C10   double    1.222  0.020  1.222
 786  C10  N13   single    1.337  0.020  1.337
 786  O11  HO11  single    0.850  0.020  0.980
 786  N13  C15   single    1.457  0.020  1.457
 786  N13  HN13  single    0.860  0.020  1.020
 786  O14  HO14  single    0.850  0.020  0.980
 786  C15  C34   single    1.525  0.020  1.525
 786  C15  C16   single    1.511  0.020  1.511
 786  C15  H15   single    0.970  0.020  1.090
 786  C21  C16   aromatic  1.392  0.020  1.392
 786  C16  C17   aromatic  1.391  0.020  1.391
 786  C17  C18   aromatic  1.386  0.020  1.386
 786  C17  H17   single    0.930  0.020  1.080
 786  C19  C18   aromatic  1.390  0.020  1.390
 786  C18  H18   single    0.930  0.020  1.080
 786  C20  C19   aromatic  1.390  0.020  1.390
 786  C19  N22   single    1.408  0.020  1.408
 786  C21  C20   aromatic  1.385  0.020  1.385
 786  C20  H20   single    0.930  0.020  1.080
 786  C21  H21   single    0.930  0.020  1.080
 786  N22  C27   aromatic  1.355  0.020  1.355
 786  N22  N24   aromatic  1.335  0.020  1.335
 786  C31  C23   aromatic  1.367  0.020  1.367
 786  C23  N28   aromatic  1.347  0.020  1.347
 786  N24  C25   aromatic  1.316  0.020  1.316
 786  C26  C25   aromatic  1.407  0.020  1.407
 786  C25  H25   single    0.930  0.020  1.080
 786  C27  C26   aromatic  1.370  0.020  1.370
 786  C26  H26   single    0.930  0.020  1.080
 786  C27  H27   single    0.930  0.020  1.080
 786  C29  N28   aromatic  1.311  0.020  1.311
 786  S30  C29   aromatic  1.742  0.020  1.742
 786  C29  N32   single    1.328  0.020  1.328
 786  C31  S30   aromatic  1.741  0.020  1.741
 786  S35  C31   single    1.733  0.020  1.733
 786  N32  C33   single    1.441  0.020  1.441
 786  N32  HN32  single    0.860  0.020  1.020
 786  C33  H33   single    0.970  0.020  1.090
 786  C33  H33A  single    0.970  0.020  1.090
 786  C33  H33B  single    0.970  0.020  1.090
 786  C34  H34   single    0.970  0.020  1.090
 786  C34  H34A  single    0.970  0.020  1.090
 786  C34  H34B  single    0.970  0.020  1.090
 786  O36  S35   double    1.462  0.020  1.462
 786  S35  C38   single    1.777  0.020  1.777
 786  S35  O37   double    1.462  0.020  1.462
 786  C38  H38   single    0.970  0.020  1.090
 786  C38  H38A  single    0.970  0.020  1.090
 786  C38  H38B  single    0.970  0.020  1.090

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
 786  H1A   C1   H1    108.31  3.000
 786  H1A   C1   C5    112.16  3.000
 786  H1    C1   C5    110.95  3.000
 786  H1A   C1   N2    111.55  3.000
 786  H1    C1   N2    111.14  3.000
 786  C5    C1   N2    102.71  3.000
 786  C6    N2   C3    119.86  3.000
 786  C6    N2   C1    127.57  3.000
 786  C3    N2   C1    112.37  3.000
 786  H3    C3   C23   110.47  3.000
 786  H3    C3   C4    110.30  3.000
 786  C23   C3   C4    111.87  3.000
 786  H3    C3   N2    109.23  3.000
 786  C23   C3   N2    111.15  3.000
 786  C4    C3   N2    103.61  3.000
 786  H4A   C4   H4    107.91  3.000
 786  H4A   C4   C5    109.99  3.000
 786  H4    C4   C5    113.57  3.000
 786  H4A   C4   C3    110.24  3.000
 786  H4    C4   C3    111.32  3.000
 786  C5    C4   C3    103.78  3.000
 786  H5A   C5   H5    108.11  3.000
 786  H5A   C5   C4    110.81  3.000
 786  H5    C5   C4    112.81  3.000
 786  H5A   C5   C1    110.04  3.000
 786  H5    C5   C1    112.13  3.000
 786  C4    C5   C1    102.91  3.000
 786  C8    C6   O7    118.73  3.000
 786  C8    C6   N2    118.66  3.000
 786  O7    C6   N2    122.60  3.000
 786  H8    C8   O11   108.75  3.000
 786  H8    C8   C9    109.18  3.000
 786  O11   C8   C9    110.40  3.000
 786  H8    C8   C6    109.66  3.000
 786  O11   C8   C6    109.31  3.000
 786  C9    C8   C6    109.54  3.000
 786  H9    C9   O14   108.20  3.000
 786  H9    C9   C10   109.13  3.000
 786  O14   C9   C10   110.47  3.000
 786  H9    C9   C8    109.33  3.000
 786  C10   C9   C8    108.28  3.000
 786  O14   C9   C8    111.40  3.000
 786  N13   C10  O12   124.42  3.000
 786  N13   C10  C9    115.20  3.000
 786  O12   C10  C9    120.34  3.000
 786  HO11  O11  C8    106.66  3.000
 786  HN13  N13  C15   117.30  3.000
 786  HN13  N13  C10   118.47  3.000
 786  C15   N13  C10   124.07  3.000
 786  HO14  O14  C9    107.41  3.000
 786  H15   C15  C34   108.31  3.000
 786  H15   C15  C16   108.05  3.000
 786  C34   C15  C16   113.45  3.000
 786  H15   C15  N13   106.52  3.000
 786  C16   C15  N13   108.84  3.000
 786  C34   C15  N13   111.38  3.000
 786  C21   C16  C17   118.11  3.000
 786  C17   C16  C15   120.40  3.000
 786  C21   C16  C15   121.46  3.000
 786  H17   C17  C18   118.81  3.000
 786  H17   C17  C16   119.74  3.000
 786  C18   C17  C16   121.45  3.000
 786  H18   C18  C19   120.32  3.000
 786  H18   C18  C17   120.07  3.000
 786  C19   C18  C17   119.61  3.000
 786  N22   C19  C20   120.24  3.000
 786  N22   C19  C18   119.98  3.000
 786  C20   C19  C18   119.78  3.000
 786  H20   C20  C21   119.13  3.000
 786  H20   C20  C19   121.03  3.000
 786  C21   C20  C19   119.83  3.000
 786  H21   C21  C20   118.21  3.000
 786  H21   C21  C16   120.57  3.000
 786  C20   C21  C16   121.21  3.000
 786  C27   N22  N24   112.02  3.000
 786  N24   N22  C19   120.34  3.000
 786  C27   N22  C19   127.63  3.000
 786  C31   C23  N28   115.52  3.000
 786  N28   C23  C3    117.84  3.000
 786  C31   C23  C3    126.60  3.000
 786  C25   N24  N22   105.42  3.000
 786  H25   C25  C26   128.32  3.000
 786  H25   C25  N24   120.17  3.000
 786  C26   C25  N24   111.51  3.000
 786  H26   C26  C27   127.46  3.000
 786  H26   C26  C25   128.23  3.000
 786  C27   C26  C25   104.31  3.000
 786  H27   C27  C26   130.86  3.000
 786  H27   C27  N22   122.38  3.000
 786  C26   C27  N22   106.75  3.000
 786  C29   N28  C23   111.31  3.000
 786  N32   C29  S30   120.57  3.000
 786  N32   C29  N28   124.32  3.000
 786  S30   C29  N28   115.10  3.000
 786  C31   S30  C29    87.70  3.000
 786  S35   C31  S30   118.74  3.000
 786  S35   C31  C23   130.53  3.000
 786  S30   C31  C23   110.34  3.000
 786  HN32  N32  C33   119.52  3.000
 786  HN32  N32  C29   116.82  3.000
 786  C33   N32  C29   123.65  3.000
 786  H33B  C33  H33A  108.08  3.000
 786  H33B  C33  H33   108.24  3.000
 786  H33A  C33  H33   108.64  3.000
 786  H33B  C33  N32   108.60  3.000
 786  H33A  C33  N32   111.42  3.000
 786  H33   C33  N32   111.75  3.000
 786  H34B  C34  H34A  108.21  3.000
 786  H34B  C34  H34   108.16  3.000
 786  H34A  C34  H34   108.01  3.000
 786  H34B  C34  C15   110.37  3.000
 786  H34A  C34  C15   110.17  3.000
 786  H34   C34  C15   111.81  3.000
 786  C38   S35  O37   108.00  3.000
 786  O37   S35  O36   118.89  3.000
 786  C38   S35  O36   108.22  3.000
 786  O37   S35  C31   109.42  3.000
 786  C38   S35  C31   105.15  3.000
 786  O36   S35  C31   106.32  3.000
 786  H38B  C38  H38A  110.76  3.000
 786  H38B  C38  H38   110.00  3.000
 786  H38A  C38  H38   110.15  3.000
 786  H38B  C38  S35   109.10  3.000
 786  H38A  C38  S35   107.81  3.000
 786  H38   C38  S35   108.96  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
 786  CONST_01  C19   C20  C21  C16     0.00   0.0  0
 786  CONST_02  C19   C18  C17  C16     0.00   0.0  0
 786  CONST_03  C20   C21  C16  C17     0.00   0.0  0
 786  CONST_04  C20   C19  C18  C17     0.00   0.0  0
 786  CONST_05  N22   C19  C18  C17   180.00   0.0  0
 786  CONST_06  C21   C16  C17  C18     0.00   0.0  0
 786  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 786  CONST_10  C26   C27  N22  C19   180.00   0.0  0
 786  CONST_11  C25   N24  N22  C19   180.00   0.0  0
 786  CONST_14  N22   C19  C20  C21   180.00   0.0  0
 786  CONST_15  C25   C26  C27  N22     0.00   0.0  0
 786  CONST_16  C26   C25  N24  N22     0.00   0.0  0
 786  CONST_17  C29   S30  C31  C23     0.00   0.0  0
 786  CONST_18  S30   C29  N28  C23     0.00   0.0  0
 786  CONST_19  C26   C27  N22  N24     0.00   0.0  0
 786  CONST_20  C27   C26  C25  N24     0.00   0.0  0
 786  CONST_21  C27   N22  N24  C25     0.00   0.0  0
 786  CONST_22  S30   C31  C23  N28     0.00   0.0  0
 786  CONST_23  C31   S30  C29  N28     0.00   0.0  0
 786  CONST_24  C31   C23  N28  C29     0.00   0.0  0
 786  CONST_25  S30   C31  C23  C3    180.00   0.0  0
 786  CONST_26  C29   N28  C23  C3    180.00   0.0  0
 786  CONST_27  S35   C31  C23  C3      0.00   0.0  0
 786  CONST_28  C20   C21  C16  C15   180.00   0.0  0
 786  CONST_29  C18   C17  C16  C15   180.00   0.0  0
 786  CONST_30  N32   C29  N28  C23   180.00   0.0  0
 786  CONST_31  S35   C31  C23  N28   180.00   0.0  0
 786  CONST_32  S35   C31  S30  C29   180.00   0.0  0
 786  CONST_33  N32   C29  S30  C31   180.00   0.0  0
 786  CONST_34  H20   C20  C21  C16   180.00   0.0  0
 786  CONST_35  H18   C18  C17  C16   180.00   0.0  0
 786  CONST_36  H21   C21  C16  C17   180.00   0.0  0
 786  CONST_37  H17   C17  C18  C19   180.00   0.0  0
 786  CONST_38  H27   C27  N22  C19     0.00   0.0  0
 786  CONST_39  H26   C26  C27  N22   180.00   0.0  0
 786  CONST_40  H25   C25  N24  N22   180.00   0.0  0
 786  CONST_41  O7    C6   N2   C1    180.00   0.0  0
 786  CONST_42  C8    C6   N2   C1      0.00   0.0  0
 786  CONST_43  O7    C6   N2   C3      0.00   0.0  0
 786  CONST_44  C8    C6   N2   C3    180.00   0.0  0
 786  CONST_45  C33   N32  C29  N28   180.00   0.0  0
 786  CONST_46  C33   N32  C29  S30     0.00   0.0  0
 786  CONST_47  HN32  N32  C29  N28     0.00   0.0  0
 786  CONST_48  C15   N13  C10  C9    180.00   0.0  0
 786  CONST_49  C15   N13  C10  O12     0.00   0.0  0
 786  CONST_50  HN13  N13  C10  C9      0.00   0.0  0
 786  Var_01    C3    C4   C5   C1    -37.42  30.0  1
 786  Var_02    C4    C5   C1   N2     35.30  30.0  1
 786  Var_03    C5    C1   N2   C3    -20.71  30.0  1
 786  Var_04    O36   S35  C31  C23  -165.09  30.0  2
 786  Var_05    H33   C33  N32  C29   -62.75  30.0  3
 786  Var_06    H38   C38  S35  C31    61.48  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
 786  chir_01  C3   N2   C4   C23  positiv
 786  chir_02  C8   O11  C9   C6   positiv
 786  chir_03  C9   O14  C8   C10  positiv
 786  chir_04  C15  N13  C34  C16  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
 786  plan-1  C19   0.020
 786  plan-1  N22   0.020
 786  plan-1  N24   0.020
 786  plan-1  C25   0.020
 786  plan-1  C26   0.020
 786  plan-1  C27   0.020
 786  plan-1  H25   0.020
 786  plan-1  H26   0.020
 786  plan-1  H27   0.020
 786  plan-2  C3    0.020
 786  plan-2  C23   0.020
 786  plan-2  N28   0.020
 786  plan-2  C29   0.020
 786  plan-2  S30   0.020
 786  plan-2  C31   0.020
 786  plan-2  N32   0.020
 786  plan-2  S35   0.020
 786  plan-3  C15   0.020
 786  plan-3  C16   0.020
 786  plan-3  C17   0.020
 786  plan-3  C18   0.020
 786  plan-3  C19   0.020
 786  plan-3  C20   0.020
 786  plan-3  C21   0.020
 786  plan-3  N22   0.020
 786  plan-3  H17   0.020
 786  plan-3  H18   0.020
 786  plan-3  H20   0.020
 786  plan-3  H21   0.020
 786  plan-4  C9    0.020
 786  plan-4  C10   0.020
 786  plan-4  O12   0.020
 786  plan-4  N13   0.020
 786  plan-4  C15   0.020
 786  plan-4  HN13  0.020
 786  plan-5  C29   0.020
 786  plan-5  N32   0.020
 786  plan-5  C33   0.020
 786  plan-5  HN32  0.020
 786  plan-6  C1    0.020
 786  plan-6  N2    0.020
 786  plan-6  C3    0.020
 786  plan-6  C6    0.020
 786  plan-6  O7    0.020
 786  plan-6  C8    0.020

