# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 12:24:57 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C\CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c2
#
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
 SLD  SLD  (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide  ligand  65  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SLD
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
 SLD  C1    C  CR16  0  -0.325   -4.2702  -0.2180  -0.6682
 SLD  C2    C  CR6   0   0.386   -5.2334  -0.0511   0.3304
 SLD  C3    C  CR16  0  -0.308   -3.0087   0.3257  -0.5234
 SLD  N1    N  NR5   0  -0.619   -6.5102  -0.5827   0.1427
 SLD  C4    C  CR16  0  -0.472   -4.8962   0.6793   1.4683
 SLD  C5    C  CH2   0  -0.333   -6.9732  -1.0711  -1.1429
 SLD  C6    C  CR5   0   0.710   -7.3931  -0.9161   1.1308
 SLD  C7    C  CR15  0  -0.023   -8.4506  -1.3094  -0.8462
 SLD  C8    C  CH2   0  -0.312   -9.3269  -0.1463  -1.2883
 SLD  O1    O  O     0  -0.461   -8.4950  -1.4348   0.5806
 SLD  N2    N  NH1   0  -0.623  -10.6930  -0.2675  -0.8523
 SLD  C9    C  C     0   0.525  -11.5959  -1.0404  -1.4827
 SLD  C10   C  CH3   0  -0.775  -12.9761  -1.0552  -0.8774
 SLD  O2    O  O     0  -0.504  -11.3193  -1.6871  -2.4843
 SLD  O3    O  O     0  -0.465   -7.2642  -0.8016   2.3222
 SLD  C11   C  CR6   0   0.544   -3.6236   1.1990   1.5725
 SLD  C12   C  CR6   0  -0.082   -2.6330   1.0582   0.6059
 SLD  F1    F  F     0  -0.311   -3.3423   1.8978   2.6857
 SLD  C2B   C  C1    0  -0.285   -1.3091   1.6581   0.7874
 SLD  C3B   C  C1    0  -0.200   -0.3070   1.6236  -0.0930
 SLD  C4B   C  CH2   0  -0.488    1.0265   2.2572   0.1303
 SLD  C5B   C  CH2   0  -0.474    2.1622   1.2343   0.1086
 SLD  CAS   C  CH2   0  -0.240    3.5172   1.9089   0.2466
 SLD  N5S   N  NH1   0  -0.658    4.5819   0.9264   0.2174
 SLD  C0S   C  C     0   0.589    5.8696   1.2508   0.0645
 SLD  C9S   C  CH2   0  -0.646    6.8229   0.0662   0.1203
 SLD  O2S   O  O     0  -0.491    6.2560   2.4000  -0.0947
 SLD  C8S   C  C1    0  -0.192    8.1796   0.4111  -0.3649
 SLD  C1S   C  CR6   0   0.578    9.2052  -1.8250  -0.1267
 SLD  O1S   O  O     0  -0.426    8.2362  -2.3917   0.3347
 SLD  N2S   N  NR16  0  -0.709   10.3785  -2.4960  -0.3425
 SLD  C3S   C  CR6   0   0.596   11.5446  -1.9585  -0.8473
 SLD  O3S   O  O     0  -0.439   12.5246  -2.6518  -0.9986
 SLD  N4S   N  N     0  -0.465   11.5638  -0.6127  -1.1724
 SLD  C5S   C  CR6   0   0.320   10.5167   0.1162  -1.0154
 SLD  C7S   C  CH3   0  -0.773   10.6329   1.5559  -1.3956
 SLD  C6S   C  CR6   0  -0.110    9.2493  -0.3993  -0.4955
 SLD  H1    H  HCR6  0   0.286   -4.4943  -0.7771  -1.5659
 SLD  H3    H  HCR6  0   0.269   -2.2926   0.1679  -1.3193
 SLD  H4    H  HCR6  0   0.295   -5.6012   0.8607   2.2644
 SLD  H5    H  HCH2  0   0.285   -6.8228  -0.3290  -1.9281
 SLD  H5A   H  HCH2  0   0.285   -6.4593  -1.9910  -1.4302
 SLD  H7    H  HCR5  0   0.288   -8.8082  -2.2445  -1.2740
 SLD  H8    H  HCH2  0   0.271   -8.9293   0.7917  -0.8967
 SLD  H8A   H  HCH2  0   0.269   -9.2829  -0.0829  -2.3768
 SLD  HN2   H  HNH1  0   0.408  -10.9634   0.2156  -0.0124
 SLD  H10   H  HCH3  0   0.267  -13.7037  -0.7602  -1.6333
 SLD  H10A  H  HCH3  0   0.267  -13.2236  -2.0708  -0.5688
 SLD  H10B  H  HCH3  0   0.250  -13.0835  -0.3970  -0.0176
 SLD  H2B   H  H     0   0.246   -1.1420   2.1837   1.7212
 SLD  H3B   H  H     0   0.251   -0.4254   1.1095  -1.0434
 SLD  H4B   H  HCH2  0   0.242    1.2055   2.9951  -0.6595
 SLD  H4BA  H  HCH2  0   0.242    1.0319   2.8022   1.0780
 SLD  H5B   H  HCH2  0   0.241    2.0187   0.5158   0.9208
 SLD  H5BA  H  HCH2  0   0.240    2.1312   0.6677  -0.8268
 SLD  HAS   H  HCH2  0   0.239    3.6608   2.6170  -0.5722
 SLD  HASA  H  HCH2  0   0.235    3.5546   2.4851   1.1769
 SLD  HN5S  H  HNH1  0   0.406    4.3406  -0.0377   0.3848
 SLD  H9S   H  HCH2  0   0.324    6.8796  -0.2871   1.1561
 SLD  H9SA  H  HCH2  0   0.310    6.4164  -0.7807  -0.4378
 SLD  H8S   H  H     0   0.296    8.3094   1.4506  -0.6428
 SLD  HN2S  H  HNR6  0   0.425   10.3941  -3.4810  -0.1058
 SLD  H7S   H  HCH3  0   0.280   11.6363   1.7593  -1.7580
 SLD  H7SA  H  HCH3  0   0.274    9.9192   1.8149  -2.1783
 SLD  H7SB  H  HCH3  0   0.274   10.4308   2.2064  -0.5438

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
 SLD  C1   C2    aromatic  1.397  0.020  1.397
 SLD  C1   C3    aromatic  1.381  0.020  1.381
 SLD  C2   N1    single    1.396  0.020  1.396
 SLD  C2   C4    aromatic  1.394  0.020  1.394
 SLD  C3   C12   aromatic  1.397  0.020  1.397
 SLD  N1   C5    single    1.451  0.020  1.451
 SLD  N1   C6    single    1.366  0.020  1.366
 SLD  C4   C11   aromatic  1.379  0.020  1.379
 SLD  C5   C7    single    1.526  0.020  1.526
 SLD  C6   O1    single    1.336  0.020  1.336
 SLD  C6   O3    double    1.204  0.020  1.204
 SLD  C7   C8    single    1.522  0.020  1.522
 SLD  C7   O1    single    1.433  0.020  1.433
 SLD  C8   N2    single    1.439  0.020  1.439
 SLD  N2   C9    single    1.345  0.020  1.345
 SLD  C9   C10   single    1.507  0.020  1.507
 SLD  C9   O2    double    1.224  0.020  1.224
 SLD  C11  C12   aromatic  1.391  0.020  1.391
 SLD  C11  F1    single    1.344  0.020  1.344
 SLD  C12  C2B   single    1.465  0.020  1.465
 SLD  C2B  C3B   double    1.334  0.020  1.334
 SLD  C3B  C4B   single    1.493  0.020  1.493
 SLD  C4B  C5B   single    1.529  0.020  1.529
 SLD  C5B  CAS   single    1.520  0.020  1.520
 SLD  CAS  N5S   single    1.449  0.020  1.449
 SLD  N5S  C0S   single    1.337  0.020  1.337
 SLD  C0S  C9S   single    1.522  0.020  1.522
 SLD  C0S  O2S   double    1.223  0.020  1.223
 SLD  C9S  C8S   single    1.482  0.020  1.482
 SLD  C8S  C6S   double    1.348  0.020  1.348
 SLD  C1S  O1S   double    1.214  0.020  1.214
 SLD  C1S  N2S   single    1.369  0.020  1.369
 SLD  C1S  C6S   single    1.473  0.020  1.473
 SLD  N2S  C3S   single    1.380  0.020  1.380
 SLD  C3S  O3S   double    1.210  0.020  1.210
 SLD  C3S  N4S   single    1.385  0.020  1.385
 SLD  N4S  C5S   double    1.285  0.020  1.285
 SLD  C5S  C7S   single    1.494  0.020  1.494
 SLD  C5S  C6S   single    1.464  0.020  1.464
 SLD  C1   H1    single    0.930  0.020  1.080
 SLD  C3   H3    single    0.930  0.020  1.080
 SLD  C4   H4    single    0.930  0.020  1.080
 SLD  C5   H5    single    0.970  0.020  1.090
 SLD  C5   H5A   single    0.970  0.020  1.090
 SLD  C7   H7    single    0.970  0.020  1.090
 SLD  C8   H8    single    0.970  0.020  1.090
 SLD  C8   H8A   single    0.970  0.020  1.090
 SLD  N2   HN2   single    0.860  0.020  1.020
 SLD  C10  H10   single    0.970  0.020  1.090
 SLD  C10  H10A  single    0.970  0.020  1.090
 SLD  C10  H10B  single    0.970  0.020  1.090
 SLD  C2B  H2B   single    0.930  0.020  1.080
 SLD  C3B  H3B   single    0.930  0.020  1.080
 SLD  C4B  H4B   single    0.970  0.020  1.090
 SLD  C4B  H4BA  single    0.970  0.020  1.090
 SLD  C5B  H5B   single    0.970  0.020  1.090
 SLD  C5B  H5BA  single    0.970  0.020  1.090
 SLD  CAS  HAS   single    0.970  0.020  1.090
 SLD  CAS  HASA  single    0.970  0.020  1.090
 SLD  N5S  HN5S  single    0.860  0.020  1.020
 SLD  C9S  H9S   single    0.970  0.020  1.090
 SLD  C9S  H9SA  single    0.970  0.020  1.090
 SLD  C8S  H8S   single    0.930  0.020  1.080
 SLD  N2S  HN2S  single    0.860  0.020  1.020
 SLD  C7S  H7S   single    0.970  0.020  1.090
 SLD  C7S  H7SA  single    0.970  0.020  1.090
 SLD  C7S  H7SB  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
 SLD  H1    C1   C3    118.69  3.000
 SLD  H1    C1   C2    120.81  3.000
 SLD  C3    C1   C2    120.50  3.000
 SLD  C4    C2   N1    122.06  3.000
 SLD  C4    C2   C1    118.64  3.000
 SLD  N1    C2   C1    119.27  3.000
 SLD  H3    C3   C12   119.53  3.000
 SLD  H3    C3   C1    118.02  3.000
 SLD  C12   C3   C1    122.45  3.000
 SLD  C6    N1   C5    110.63  3.000
 SLD  C6    N1   C2    125.93  3.000
 SLD  C5    N1   C2    122.63  3.000
 SLD  H4    C4   C11   118.95  3.000
 SLD  H4    C4   C2    122.18  3.000
 SLD  C11   C4   C2    118.86  3.000
 SLD  H5A   C5   H5    108.59  3.000
 SLD  H5A   C5   C7    112.04  3.000
 SLD  H5    C5   C7    112.32  3.000
 SLD  H5A   C5   N1    111.50  3.000
 SLD  H5    C5   N1    111.39  3.000
 SLD  C7    C5   N1    100.91  3.000
 SLD  O3    C6   O1    122.19  3.000
 SLD  O3    C6   N1    128.56  3.000
 SLD  O1    C6   N1    109.25  3.000
 SLD  H7    C7   O1    107.82  3.000
 SLD  H7    C7   C8    110.68  3.000
 SLD  O1    C7   C8    109.77  3.000
 SLD  H7    C7   C5    112.07  3.000
 SLD  O1    C7   C5    103.73  3.000
 SLD  C8    C7   C5    112.44  3.000
 SLD  H8A   C8   H8    107.06  3.000
 SLD  H8A   C8   N2    110.20  3.000
 SLD  H8    C8   N2    108.03  3.000
 SLD  H8A   C8   C7    108.12  3.000
 SLD  H8    C8   C7    110.05  3.000
 SLD  N2    C8   C7    113.21  3.000
 SLD  C7    O1   C6    110.51  3.000
 SLD  HN2   N2   C9    119.13  3.000
 SLD  HN2   N2   C8    117.88  3.000
 SLD  C9    N2   C8    122.92  3.000
 SLD  O2    C9   C10   122.03  3.000
 SLD  O2    C9   N2    122.37  3.000
 SLD  C10   C9   N2    115.59  3.000
 SLD  H10B  C10  H10A  108.51  3.000
 SLD  H10B  C10  H10   108.57  3.000
 SLD  H10A  C10  H10   107.28  3.000
 SLD  H10B  C10  C9    113.69  3.000
 SLD  H10A  C10  C9    109.32  3.000
 SLD  H10   C10  C9    109.28  3.000
 SLD  F1    C11  C12   118.62  3.000
 SLD  F1    C11  C4    116.86  3.000
 SLD  C12   C11  C4    124.51  3.000
 SLD  C2B   C12  C11   121.06  3.000
 SLD  C2B   C12  C3    123.91  3.000
 SLD  C11   C12  C3    115.03  3.000
 SLD  H2B   C2B  C3B   117.70  3.000
 SLD  H2B   C2B  C12   116.39  3.000
 SLD  C3B   C2B  C12   125.91  3.000
 SLD  H3B   C3B  C4B   115.39  3.000
 SLD  H3B   C3B  C2B   120.48  3.000
 SLD  C4B   C3B  C2B   124.13  3.000
 SLD  H4BA  C4B  H4B   106.76  3.000
 SLD  H4BA  C4B  C5B   110.01  3.000
 SLD  H4B   C4B  C5B   108.61  3.000
 SLD  H4BA  C4B  C3B   110.22  3.000
 SLD  H4B   C4B  C3B   108.90  3.000
 SLD  C5B   C4B  C3B   112.17  3.000
 SLD  H5BA  C5B  H5B   106.91  3.000
 SLD  H5BA  C5B  CAS   109.44  3.000
 SLD  H5B   C5B  CAS   109.94  3.000
 SLD  H5BA  C5B  C4B   109.73  3.000
 SLD  H5B   C5B  C4B   109.36  3.000
 SLD  CAS   C5B  C4B   111.35  3.000
 SLD  HASA  CAS  HAS   106.93  3.000
 SLD  HASA  CAS  N5S   110.42  3.000
 SLD  HAS   CAS  N5S   109.14  3.000
 SLD  HASA  CAS  C5B   109.95  3.000
 SLD  HAS   CAS  C5B   109.69  3.000
 SLD  N5S   CAS  C5B   110.63  3.000
 SLD  HN5S  N5S  C0S   118.80  3.000
 SLD  HN5S  N5S  CAS   117.99  3.000
 SLD  C0S   N5S  CAS   123.07  3.000
 SLD  O2S   C0S  C9S   122.58  3.000
 SLD  O2S   C0S  N5S   123.18  3.000
 SLD  C9S   C0S  N5S   114.23  3.000
 SLD  H9SA  C9S  H9S   104.60  3.000
 SLD  H9SA  C9S  C8S   110.72  3.000
 SLD  H9S   C9S  C8S   109.71  3.000
 SLD  H9SA  C9S  C0S   110.59  3.000
 SLD  H9S   C9S  C0S   108.55  3.000
 SLD  C8S   C9S  C0S   112.37  3.000
 SLD  H8S   C8S  C6S   117.17  3.000
 SLD  H8S   C8S  C9S   114.64  3.000
 SLD  C6S   C8S  C9S   128.19  3.000
 SLD  C6S   C1S  N2S   114.16  3.000
 SLD  C6S   C1S  O1S   124.81  3.000
 SLD  N2S   C1S  O1S   121.03  3.000
 SLD  HN2S  N2S  C3S   116.82  3.000
 SLD  HN2S  N2S  C1S   116.94  3.000
 SLD  C3S   N2S  C1S   126.24  3.000
 SLD  N4S   C3S  O3S   121.09  3.000
 SLD  N4S   C3S  N2S   118.44  3.000
 SLD  O3S   C3S  N2S   120.47  3.000
 SLD  C5S   N4S  C3S   120.74  3.000
 SLD  C6S   C5S  C7S   119.82  3.000
 SLD  C6S   C5S  N4S   123.30  3.000
 SLD  C7S   C5S  N4S   116.88  3.000
 SLD  H7SB  C7S  H7SA  107.32  3.000
 SLD  H7SB  C7S  H7S   108.67  3.000
 SLD  H7SA  C7S  H7S   108.70  3.000
 SLD  H7SB  C7S  C5S   111.20  3.000
 SLD  H7SA  C7S  C5S   111.15  3.000
 SLD  H7S   C7S  C5S   109.72  3.000
 SLD  C5S   C6S  C1S   117.11  3.000
 SLD  C5S   C6S  C8S   120.64  3.000
 SLD  C1S   C6S  C8S   122.25  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
 SLD  CONST_01  C11   C4   C2   C1      0.00   0.0  0
 SLD  CONST_02  C11   C12  C3   C1      0.00   0.0  0
 SLD  CONST_03  C12   C3   C1   C2      0.00   0.0  0
 SLD  CONST_04  C12   C11  C4   C2      0.00   0.0  0
 SLD  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 SLD  CONST_06  C4    C11  C12  C3      0.00   0.0  0
 SLD  CONST_07  N1    C2   C1   C3    180.00   0.0  0
 SLD  CONST_08  C11   C4   C2   N1    180.00   0.0  0
 SLD  CONST_09  N4S   C3S  N2S  C1S     0.00   0.0  0
 SLD  CONST_10  C5S   N4S  C3S  N2S     0.00   0.0  0
 SLD  CONST_11  C6S   C1S  N2S  C3S     0.00   0.0  0
 SLD  CONST_12  C2B   C12  C3   C1    180.00   0.0  0
 SLD  CONST_13  F1    C11  C4   C2    180.00   0.0  0
 SLD  CONST_14  F1    C11  C12  C3    180.00   0.0  0
 SLD  CONST_15  C2B   C12  C11  C4    180.00   0.0  0
 SLD  CONST_16  O3S   C3S  N2S  C1S   180.00   0.0  0
 SLD  CONST_17  C3S   N2S  C1S  O1S   180.00   0.0  0
 SLD  CONST_18  C5S   N4S  C3S  O3S   180.00   0.0  0
 SLD  CONST_19  H4    C4   C2   C1    180.00   0.0  0
 SLD  CONST_20  H3    C3   C1   C2    180.00   0.0  0
 SLD  CONST_21  H1    C1   C2   N1      0.00   0.0  0
 SLD  CONST_22  HN2S  N2S  C3S  N4S   180.00   0.0  0
 SLD  CONST_23  C10   C9   N2   C8    180.00   0.0  0
 SLD  CONST_24  O2    C9   N2   C8      0.00   0.0  0
 SLD  CONST_25  C9S   C0S  N5S  CAS   180.00   0.0  0
 SLD  CONST_26  O2S   C0S  N5S  CAS     0.00   0.0  0
 SLD  CONST_27  HN2   N2   C9   C10     0.00   0.0  0
 SLD  CONST_28  HN5S  N5S  C0S  C9S     0.00   0.0  0
 SLD  Var_01    C5    N1   C2   C1    -12.56  30.0  2
 SLD  Var_02    C7    C5   N1   C2   -171.18  30.0  1
 SLD  Var_03    O1    C6   N1   C2   -177.98  30.0  1
 SLD  Var_04    C3B   C2B  C12  C3      1.89  30.0  2
 SLD  Var_05    C1S   C6S  C8S  C9S    -1.01  30.0  2
 SLD  Var_06    H7S   C7S  C5S  N4S    -0.17  30.0  3
 SLD  Var_07    C4B   C3B  C2B  C12   179.61   0.0  2
 SLD  Var_08    C9    N2   C8   C7    -80.24  30.0  3
 SLD  Var_09    C6S   C8S  C9S  C0S  -177.55  30.0  3
 SLD  Var_10    C5B   C4B  C3B  C2B   119.10  30.0  3
 SLD  Var_11    CAS   C5B  C4B  C3B   176.29  30.0  3
 SLD  Var_12    N5S   CAS  C5B  C4B  -179.71  30.0  3
 SLD  Var_13    C0S   N5S  CAS  C5B   166.91  30.0  3
 SLD  Var_14    C8S   C9S  C0S  N5S   166.48  30.0  3
 SLD  Var_15    H10   C10  C9   N2    123.90  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
 SLD  chir_01  C7  C5  C8  O1  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
 SLD  plan-1  N1    0.020
 SLD  plan-1  C6    0.020
 SLD  plan-1  O1    0.020
 SLD  plan-1  O3    0.020
 SLD  plan-2  C12   0.020
 SLD  plan-2  C2B   0.020
 SLD  plan-2  C3B   0.020
 SLD  plan-2  C4B   0.020
 SLD  plan-2  H2B   0.020
 SLD  plan-2  H3B   0.020
 SLD  plan-3  C1    0.020
 SLD  plan-3  C2    0.020
 SLD  plan-3  C3    0.020
 SLD  plan-3  N1    0.020
 SLD  plan-3  C4    0.020
 SLD  plan-3  C11   0.020
 SLD  plan-3  C12   0.020
 SLD  plan-3  F1    0.020
 SLD  plan-3  C2B   0.020
 SLD  plan-3  H1    0.020
 SLD  plan-3  H3    0.020
 SLD  plan-3  H4    0.020
 SLD  plan-4  C8S   0.020
 SLD  plan-4  C1S   0.020
 SLD  plan-4  O1S   0.020
 SLD  plan-4  N2S   0.020
 SLD  plan-4  C3S   0.020
 SLD  plan-4  O3S   0.020
 SLD  plan-4  N4S   0.020
 SLD  plan-4  C5S   0.020
 SLD  plan-4  C7S   0.020
 SLD  plan-4  C6S   0.020
 SLD  plan-4  HN2S  0.020
 SLD  plan-5  CAS   0.020
 SLD  plan-5  N5S   0.020
 SLD  plan-5  C0S   0.020
 SLD  plan-5  C9S   0.020
 SLD  plan-5  O2S   0.020
 SLD  plan-5  HN5S  0.020
 SLD  plan-6  C8    0.020
 SLD  plan-6  N2    0.020
 SLD  plan-6  C9    0.020
 SLD  plan-6  C10   0.020
 SLD  plan-6  O2    0.020
 SLD  plan-6  HN2   0.020
 SLD  plan-7  C2    0.020
 SLD  plan-7  N1    0.020
 SLD  plan-7  C5    0.020
 SLD  plan-7  C6    0.020

