# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 06:46:33 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)\C=C\c3cccnc3)c(N)n1
#
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
 8PA  8PA  3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium  ligand  62  36  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8PA
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
 8PA  C1I   C  CR16  0  -0.205  63.9851  57.8805  159.7587
 8PA  C1G   C  CR16  0  -0.307  63.3972  59.1220  159.9057
 8PA  C1H   C  CR16  0  -0.069  64.1832  60.2564  159.7450
 8PA  N1K   N  N     0  -0.398  65.4777  60.2057  159.4573
 8PA  C1J   C  CR16  0  -0.091  66.0327  59.0109  159.3161
 8PA  C1N   C  CR6   0   0.047  65.3440  57.8049  159.4498
 8PA  C1F   C  C1    0  -0.239  66.0745  56.5550  159.2622
 8PA  C1E   C  C1    0  -0.328  65.5644  55.3250  159.3103
 8PA  C1M   C  CH1   0  -0.060  66.4082  54.0986  159.1168
 8PA  O1D   O  OH1   0  -0.639  65.7609  53.1250  158.3428
 8PA  C1Q   C  CR5   0   0.141  66.6908  53.4489  160.4493
 8PA  S1    S  S2    0   0.429  66.0770  54.0619  161.8855
 8PA  C5    C  CR5   0  -0.330  66.7479  52.7559  162.7777
 8PA  C6    C  CH2   0  -0.546  66.5804  52.6831  164.2567
 8PA  C7    C  CH2   0  -0.174  67.7322  53.3941  164.9548
 8PA  O7    O  O2    0  -0.590  67.3242  53.6562  166.3058
 8PA  P1A   P  P     0   1.491  67.8854  54.9255  167.0850
 8PA  O2A   O  OH1   0  -0.714  67.2242  54.7782  168.5136
 8PA  O1A   O  O     0  -0.674  69.3329  55.1626  166.9920
 8PA  O3A   O  O2    0  -0.696  67.0498  56.1824  166.4991
 8PA  P1B   P  P     0   1.482  65.6462  56.2754  165.6981
 8PA  O2B   O  O     0  -0.673  65.6766  55.7584  164.3191
 8PA  O1B   O  OH1   0  -0.731  64.6873  55.5477  166.7338
 8PA  O3B   O  OH1   0  -0.711  65.3507  57.8297  165.7233
 8PA  C4    C  CR5   0   0.519  67.4353  51.9161  161.9614
 8PA  C4M   C  CH3   0  -0.740  68.1181  50.6628  162.3740
 8PA  N3    N  NR5   1  -0.448  67.4056  52.3492  160.6448
 8PA  C7S   C  CH2   0  -0.445  68.1168  51.6436  159.5565
 8PA  C5S   C  CR6   0  -0.073  69.5827  51.4747  159.7958
 8PA  C6S   C  CR16  0  -0.058  70.1427  50.2158  159.7793
 8PA  N1S   N  N     0  -0.437  71.4443  49.9716  159.8839
 8PA  C2S   C  CR6   0   0.363  72.2248  51.0400  160.0050
 8PA  C2M   C  CH3   0  -0.729  73.6997  50.8183  160.1026
 8PA  N3S   N  N     0  -0.457  71.8063  52.2959  160.0337
 8PA  C4S   C  CR6   0   0.477  70.5004  52.5403  159.9289
 8PA  N4S   N  NH2   0  -0.824  70.1337  53.8361  159.9221
 8PA  H1I   H  HCR6  0   0.271  63.3890  56.9859  159.8847
 8PA  H1G   H  HCR6  0   0.279  62.3464  59.2169  160.1415
 8PA  H1H   H  HCR6  0   0.271  63.7472  61.2428  159.8553
 8PA  H1J   H  HCR6  0   0.268  67.0930  58.9951  159.0815
 8PA  H1F   H  H     0   0.267  67.1364  56.6695  159.0600
 8PA  H1E   H  H     0   0.299  64.5085  55.1447  159.4895
 8PA  H6    H  HCH2  0   0.293  65.6374  53.1477  164.5398
 8PA  H6A   H  HCH2  0   0.296  66.5242  51.6403  164.5717
 8PA  H7    H  HCH2  0   0.272  68.6267  52.7704  164.9661
 8PA  H7A   H  HCH2  0   0.255  67.9771  54.3205  164.4321
 8PA  HO2A  H  HOH1  0   0.512  67.7380  54.2533  169.1437
 8PA  HO1B  H  HOH1  0   0.510  63.8209  55.3000  166.3810
 8PA  HO3B  H  HOH1  0   0.508  65.2019  58.2272  166.5928
 8PA  H4M   H  HCH3  0   0.281  67.9303  49.8503  161.6734
 8PA  H4MA  H  HCH3  0   0.287  69.1953  50.7966  162.4655
 8PA  H4MB  H  HCH3  0   0.288  67.7411  50.3479  163.3444
 8PA  H7S   H  HCH2  0   0.333  67.6367  50.6729  159.4302
 8PA  H7SA  H  HCH2  0   0.341  67.9391  52.1938  158.6362
 8PA  H6S   H  HCR6  0   0.277  69.4969  49.3485  159.6712
 8PA  H2M   H  HCH3  0   0.261  74.1823  51.0950  159.1630
 8PA  H2MA  H  HCH3  0   0.255  74.1347  51.4413  160.8829
 8PA  H2MB  H  HCH3  0   0.250  73.9259  49.7751  160.3071
 8PA  HN4S  H  HNH2  0   0.397  69.2004  54.1260  160.1454
 8PA  HN4A  H  HNH2  0   0.407  70.8456  54.5150  160.1395
 8PA  H25   H  HCH1  0   0.285  67.3718  54.3963  158.6752
 8PA  H26   H  HOH1  0   0.478  65.7401  53.4322  157.4288

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
 8PA  C1I  C1N   aromatic  1.396  0.020  1.396
 8PA  C1I  H1I   single    0.930  0.020  1.080
 8PA  C1G  C1I   aromatic  1.382  0.020  1.382
 8PA  C1G  C1H   aromatic  1.389  0.020  1.389
 8PA  C1G  H1G   single    0.930  0.020  1.080
 8PA  C1H  N1K   aromatic  1.327  0.020  1.327
 8PA  C1H  H1H   single    0.930  0.020  1.080
 8PA  N1K  C1J   aromatic  1.325  0.020  1.325
 8PA  C1J  H1J   single    0.930  0.020  1.080
 8PA  C1N  C1J   aromatic  1.395  0.020  1.395
 8PA  C1N  C1F   single    1.460  0.020  1.460
 8PA  C1F  H1F   single    0.930  0.020  1.080
 8PA  C1E  C1F   double    1.332  0.020  1.332
 8PA  C1E  C1M   single    1.501  0.020  1.501
 8PA  C1E  H1E   single    0.930  0.020  1.080
 8PA  C1M  C1Q   single    1.509  0.020  1.509
 8PA  O1D  C1M   single    1.402  0.020  1.402
 8PA  C1Q  N3    aromatic  1.326  0.020  1.326
 8PA  C1Q  S1    aromatic  1.678  0.020  1.678
 8PA  S1   C5    aromatic  1.718  0.020  1.718
 8PA  C5   C6    single    1.490  0.020  1.490
 8PA  C6   C7    single    1.523  0.020  1.523
 8PA  C6   H6    single    0.970  0.020  1.090
 8PA  C6   H6A   single    0.970  0.020  1.090
 8PA  C7   O7    single    1.435  0.020  1.435
 8PA  C7   H7    single    0.970  0.020  1.090
 8PA  C7   H7A   single    0.970  0.020  1.090
 8PA  O7   P1A   single    1.592  0.020  1.592
 8PA  P1A  O2A   single    1.581  0.020  1.581
 8PA  O2A  HO2A  single    0.850  0.020  0.980
 8PA  O1A  P1A   double    1.470  0.020  1.470
 8PA  O3A  P1A   single    1.619  0.020  1.619
 8PA  O3A  P1B   single    1.619  0.020  1.619
 8PA  P1B  O3B   single    1.582  0.020  1.582
 8PA  P1B  O1B   single    1.588  0.020  1.588
 8PA  O2B  P1B   double    1.473  0.020  1.473
 8PA  O1B  HO1B  single    0.850  0.020  0.980
 8PA  O3B  HO3B  single    0.850  0.020  0.980
 8PA  C4   C5    aromatic  1.358  0.020  1.358
 8PA  C4   C4M   single    1.486  0.020  1.486
 8PA  C4M  H4M   single    0.970  0.020  1.090
 8PA  C4M  H4MA  single    0.970  0.020  1.090
 8PA  C4M  H4MB  single    0.970  0.020  1.090
 8PA  N3   C4    aromatic  1.386  0.020  1.386
 8PA  C7S  N3    single    1.479  0.020  1.479
 8PA  C7S  H7S   single    0.970  0.020  1.090
 8PA  C7S  H7SA  single    0.970  0.020  1.090
 8PA  C5S  C7S   single    1.495  0.020  1.495
 8PA  C5S  C6S   aromatic  1.378  0.020  1.378
 8PA  C6S  H6S   single    0.930  0.020  1.080
 8PA  N1S  C6S   aromatic  1.328  0.020  1.328
 8PA  C2S  N1S   aromatic  1.329  0.020  1.329
 8PA  C2M  C2S   single    1.495  0.020  1.495
 8PA  C2M  H2M   single    0.970  0.020  1.090
 8PA  C2M  H2MA  single    0.970  0.020  1.090
 8PA  C2M  H2MB  single    0.970  0.020  1.090
 8PA  N3S  C2S   aromatic  1.324  0.020  1.324
 8PA  N3S  C4S   aromatic  1.333  0.020  1.333
 8PA  C4S  C5S   aromatic  1.413  0.020  1.413
 8PA  N4S  C4S   single    1.347  0.020  1.347
 8PA  N4S  HN4S  single    0.890  0.020  1.040
 8PA  N4S  HN4A  single    0.890  0.020  1.040
 8PA  C1M  H25   single    0.970  0.020  1.090
 8PA  O1D  H26   single    0.850  0.020  0.980

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
 8PA  H1I   C1I  C1N   121.14  3.000
 8PA  H1I   C1I  C1G   119.74  3.000
 8PA  C1N   C1I  C1G   119.12  3.000
 8PA  H1G   C1G  C1H   120.23  3.000
 8PA  H1G   C1G  C1I   121.04  3.000
 8PA  C1H   C1G  C1I   118.73  3.000
 8PA  H1H   C1H  N1K   116.69  3.000
 8PA  H1H   C1H  C1G   120.23  3.000
 8PA  N1K   C1H  C1G   123.07  3.000
 8PA  C1J   N1K  C1H   117.79  3.000
 8PA  H1J   C1J  C1N   119.34  3.000
 8PA  C1N   C1J  N1K   124.23  3.000
 8PA  H1J   C1J  N1K   116.43  3.000
 8PA  C1F   C1N  C1J   118.74  3.000
 8PA  C1F   C1N  C1I   124.20  3.000
 8PA  C1J   C1N  C1I   117.06  3.000
 8PA  H1F   C1F  C1E   118.56  3.000
 8PA  C1E   C1F  C1N   126.45  3.000
 8PA  H1F   C1F  C1N   114.99  3.000
 8PA  H1E   C1E  C1M   115.60  3.000
 8PA  H1E   C1E  C1F   122.11  3.000
 8PA  C1M   C1E  C1F   122.29  3.000
 8PA  H25   C1M  C1Q   107.85  3.000
 8PA  H25   C1M  O1D   111.74  3.000
 8PA  C1Q   C1M  O1D   105.95  3.000
 8PA  H25   C1M  C1E   108.83  3.000
 8PA  O1D   C1M  C1E   112.27  3.000
 8PA  C1Q   C1M  C1E   110.07  3.000
 8PA  H26   O1D  C1M   108.17  3.000
 8PA  N3    C1Q  S1    111.96  3.000
 8PA  S1    C1Q  C1M   122.00  3.000
 8PA  N3    C1Q  C1M   126.02  3.000
 8PA  C5    S1   C1Q    91.37  3.000
 8PA  C4    C5   C6    128.56  3.000
 8PA  C4    C5   S1    110.83  3.000
 8PA  C6    C5   S1    120.57  3.000
 8PA  H6A   C6   H6    106.76  3.000
 8PA  H6A   C6   C7    110.66  3.000
 8PA  H6    C6   C7    109.67  3.000
 8PA  H6A   C6   C5    109.82  3.000
 8PA  H6    C6   C5    109.55  3.000
 8PA  C7    C6   C5    110.31  3.000
 8PA  H7A   C7   H7    107.84  3.000
 8PA  H7A   C7   O7    111.08  3.000
 8PA  H7    C7   O7    109.13  3.000
 8PA  H7A   C7   C6    110.27  3.000
 8PA  H7    C7   C6    110.98  3.000
 8PA  O7    C7   C6    107.56  3.000
 8PA  P1A   O7   C7    120.41  3.000
 8PA  O3A   P1A  O1A   111.11  3.000
 8PA  O3A   P1A  O2A   100.57  3.000
 8PA  O1A   P1A  O2A   118.95  3.000
 8PA  O3A   P1A  O7    105.07  3.000
 8PA  O1A   P1A  O7    116.42  3.000
 8PA  O2A   P1A  O7    102.75  3.000
 8PA  HO2A  O2A  P1A   114.63  3.000
 8PA  P1B   O3A  P1A   132.16  3.000
 8PA  O3B   P1B  O1B   109.08  3.000
 8PA  O1B   P1B  O2B   117.53  3.000
 8PA  O3B   P1B  O2B   111.32  3.000
 8PA  O2B   P1B  O3A   115.16  3.000
 8PA  O1B   P1B  O3A   100.05  3.000
 8PA  O3B   P1B  O3A   102.15  3.000
 8PA  HO1B  O1B  P1B   114.84  3.000
 8PA  HO3B  O3B  P1B   116.53  3.000
 8PA  N3    C4   C4M   122.49  3.000
 8PA  N3    C4   C5    111.52  3.000
 8PA  C4M   C4   C5    125.97  3.000
 8PA  H4MB  C4M  H4MA  107.66  3.000
 8PA  H4MB  C4M  H4M   107.35  3.000
 8PA  H4MA  C4M  H4M   108.43  3.000
 8PA  H4MB  C4M  C4    109.43  3.000
 8PA  H4MA  C4M  C4    111.97  3.000
 8PA  H4M   C4M  C4    111.80  3.000
 8PA  C7S   N3   C4    122.64  3.000
 8PA  C7S   N3   C1Q   123.12  3.000
 8PA  C4    N3   C1Q   114.24  3.000
 8PA  H7SA  C7S  H7S   106.30  3.000
 8PA  H7SA  C7S  C5S   110.68  3.000
 8PA  H7S   C7S  C5S   110.48  3.000
 8PA  C5S   C7S  N3    114.05  3.000
 8PA  H7SA  C7S  N3    107.62  3.000
 8PA  H7S   C7S  N3    107.35  3.000
 8PA  C4S   C5S  C6S   115.23  3.000
 8PA  C4S   C5S  C7S   124.53  3.000
 8PA  C6S   C5S  C7S   119.99  3.000
 8PA  H6S   C6S  N1S   116.32  3.000
 8PA  N1S   C6S  C5S   124.42  3.000
 8PA  H6S   C6S  C5S   119.26  3.000
 8PA  C2S   N1S  C6S   115.78  3.000
 8PA  N3S   C2S  C2M   116.81  3.000
 8PA  N3S   C2S  N1S   125.38  3.000
 8PA  C2M   C2S  N1S   117.80  3.000
 8PA  H2MB  C2M  H2MA  109.33  3.000
 8PA  H2MB  C2M  H2M   108.25  3.000
 8PA  H2MA  C2M  H2M   107.16  3.000
 8PA  H2MB  C2M  C2S   111.10  3.000
 8PA  H2MA  C2M  C2S   110.86  3.000
 8PA  H2M   C2M  C2S   110.02  3.000
 8PA  C4S   N3S  C2S   118.81  3.000
 8PA  N4S   C4S  N3S   116.34  3.000
 8PA  N4S   C4S  C5S   123.27  3.000
 8PA  N3S   C4S  C5S   120.37  3.000
 8PA  HN4A  N4S  HN4S  114.51  3.000
 8PA  HN4A  N4S  C4S   117.06  3.000
 8PA  HN4S  N4S  C4S   122.05  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
 8PA  CONST_01  N1K   C1J  C1N  C1I     0.00   0.0  0
 8PA  CONST_02  N1K   C1H  C1G  C1I     0.00   0.0  0
 8PA  CONST_03  C1J   C1N  C1I  C1G     0.00   0.0  0
 8PA  CONST_04  C1J   N1K  C1H  C1G     0.00   0.0  0
 8PA  CONST_05  C1N   C1I  C1G  C1H     0.00   0.0  0
 8PA  CONST_06  C1N   C1J  N1K  C1H     0.00   0.0  0
 8PA  CONST_07  C5    C4   N3   C1Q     0.00   0.0  0
 8PA  CONST_08  C4    C5   S1   C1Q     0.00   0.0  0
 8PA  CONST_09  C4    N3   C1Q  S1      0.00   0.0  0
 8PA  CONST_10  N3    C4   C5   S1      0.00   0.0  0
 8PA  CONST_11  N3    C1Q  S1   C5      0.00   0.0  0
 8PA  CONST_12  C2S   N1S  C6S  C5S     0.00   0.0  0
 8PA  CONST_13  C2S   N3S  C4S  C5S     0.00   0.0  0
 8PA  CONST_14  N3S   C4S  C5S  C6S     0.00   0.0  0
 8PA  CONST_15  N3S   C2S  N1S  C6S     0.00   0.0  0
 8PA  CONST_16  C4S   C5S  C6S  N1S     0.00   0.0  0
 8PA  CONST_17  C4S   N3S  C2S  N1S     0.00   0.0  0
 8PA  CONST_18  C1F   C1N  C1I  C1G   180.00   0.0  0
 8PA  CONST_19  C1F   C1N  C1J  N1K   180.00   0.0  0
 8PA  CONST_20  C4    N3   C1Q  C1M   180.00   0.0  0
 8PA  CONST_21  C5    S1   C1Q  C1M   180.00   0.0  0
 8PA  CONST_22  C4M   C4   N3   C1Q   180.00   0.0  0
 8PA  CONST_23  C6    C5   S1   C1Q   180.00   0.0  0
 8PA  CONST_24  C7S   N3   C1Q  S1    180.00   0.0  0
 8PA  CONST_25  C4M   C4   C5   S1    180.00   0.0  0
 8PA  CONST_26  C7S   N3   C4   C5    180.00   0.0  0
 8PA  CONST_27  N3    C4   C5   C6    180.00   0.0  0
 8PA  CONST_28  N1S   C6S  C5S  C7S   180.00   0.0  0
 8PA  CONST_29  N3S   C4S  C5S  C7S   180.00   0.0  0
 8PA  CONST_30  N4S   C4S  C5S  C6S   180.00   0.0  0
 8PA  CONST_31  C2M   C2S  N1S  C6S   180.00   0.0  0
 8PA  CONST_32  N4S   C4S  N3S  C2S   180.00   0.0  0
 8PA  CONST_33  C4S   N3S  C2S  C2M   180.00   0.0  0
 8PA  CONST_34  H1J   C1J  C1N  C1I   180.00   0.0  0
 8PA  CONST_35  H1H   C1H  C1G  C1I   180.00   0.0  0
 8PA  CONST_36  H1I   C1I  C1G  C1H   180.00   0.0  0
 8PA  CONST_37  H1G   C1G  C1H  N1K   180.00   0.0  0
 8PA  CONST_38  H6S   C6S  N1S  C2S   180.00   0.0  0
 8PA  CONST_40  HN4A  N4S  C4S  C5S   180.00   0.0  0
 8PA  Var_01    C5S   C7S  N3   C1Q   123.60  30.0  3
 8PA  Var_02    C6S   C5S  C7S  N3    123.49  30.0  3
 8PA  Var_03    C1E   C1F  C1N  C1I     2.37  30.0  2
 8PA  Var_04    C7    C6   C5   S1    -90.14  30.0  2
 8PA  Var_05    H4M   C4M  C4   C5    136.22  30.0  2
 8PA  Var_06    H2M   C2M  C2S  N1S   105.72  30.0  2
 8PA  Var_07    C1M   C1E  C1F  C1N  -179.35   0.0  2
 8PA  Var_08    O7    C7   C6   C5    162.44  30.0  3
 8PA  Var_09    O2A   P1A  O7   C7   -177.93  30.0  3
 8PA  Var_10    O3B   P1B  O3A  P1A   169.22  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
 8PA  chir_01  C1M  C1E  C1Q  O1D  negativ
 8PA  chir_02  P1A  O2A  O1A  O3A  both

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
 8PA  plan-1  C1M   0.020
 8PA  plan-1  C1Q   0.020
 8PA  plan-1  S1    0.020
 8PA  plan-1  C5    0.020
 8PA  plan-1  C6    0.020
 8PA  plan-1  C4    0.020
 8PA  plan-1  C4M   0.020
 8PA  plan-1  N3    0.020
 8PA  plan-1  C7S   0.020
 8PA  plan-2  C1I   0.020
 8PA  plan-2  C1G   0.020
 8PA  plan-2  C1H   0.020
 8PA  plan-2  N1K   0.020
 8PA  plan-2  C1J   0.020
 8PA  plan-2  C1N   0.020
 8PA  plan-2  C1F   0.020
 8PA  plan-2  H1I   0.020
 8PA  plan-2  H1G   0.020
 8PA  plan-2  H1H   0.020
 8PA  plan-2  H1J   0.020
 8PA  plan-3  C7S   0.020
 8PA  plan-3  C5S   0.020
 8PA  plan-3  C6S   0.020
 8PA  plan-3  N1S   0.020
 8PA  plan-3  C2S   0.020
 8PA  plan-3  C2M   0.020
 8PA  plan-3  N3S   0.020
 8PA  plan-3  C4S   0.020
 8PA  plan-3  N4S   0.020
 8PA  plan-3  H6S   0.020
 8PA  plan-4  C4S   0.020
 8PA  plan-4  N4S   0.020
 8PA  plan-4  HN4S  0.020
 8PA  plan-4  HN4A  0.020
 8PA  plan-5  C1N   0.020
 8PA  plan-5  C1F   0.020
 8PA  plan-5  C1E   0.020
 8PA  plan-5  C1M   0.020
 8PA  plan-5  H1F   0.020
 8PA  plan-5  H1E   0.020

