# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:58:00 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (2S)-6-{[{2-[(2S)-butan-2-ylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(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
 B0T  B0T  '(2S)-6-{[{2-[(2S)-butan-2-ylcarbamoyl]benzyl}(methyl)amino]methyl}-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  67  35  .  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_B0T
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
 B0T  C1   C  CR16  0  -0.257  -6.6378   1.2823  -1.5117
 B0T  C2   C  CR16  0  -0.235  -6.2706   2.5911  -1.2511
 B0T  C3   C  CR16  0  -0.281  -5.8806   0.2491  -0.9831
 B0T  C4   C  CR16  0  -0.299  -5.1631   2.8434  -0.4551
 B0T  C5   C  CR16  0  -0.337   1.5209   2.8300   1.0547
 B0T  C6   C  CR16  0  -0.352   2.8110   2.3866   0.8086
 B0T  C7   C  CR6   0  -0.069  -4.7596   0.4959  -0.1882
 B0T  C8   C  CR6   0  -0.183   0.7114   0.5787   0.9527
 B0T  C9   C  CR6   0   0.101  -4.3980   1.8213   0.1018
 B0T  C10  C  CR6   0   0.106   0.4578   1.9401   1.1311
 B0T  C11  C  CR6   0   0.310   3.0622   1.0361   0.6312
 B0T  C12  C  CR6   0   0.338   2.0038   0.1254   0.7030
 B0T  C13  C  C     0   0.567  -4.0371  -0.6882   0.3773
 B0T  C15  C  C     0   0.555   8.2648  -0.6164  -0.8160
 B0T  C17  C  CH2   0  -0.467  -3.1728  -3.8601  -1.3352
 B0T  C18  C  CH1   0  -0.060  -3.4383  -3.0507  -0.0680
 B0T  C19  C  CH3   0  -0.660  -4.4486  -3.7655   0.8228
 B0T  C20  C  CH2   0  -0.185   3.5617  -1.6121   0.6696
 B0T  C21  C  CH1   0  -0.020   4.4621  -0.6898  -0.1260
 B0T  C22  C  CH2   0  -0.338  -3.2492   2.2300   0.9915
 B0T  C23  C  CH2   0  -0.348  -0.9342   2.4448   1.4022
 B0T  C24  C  CH3   0  -0.518  -1.7119   2.4076  -0.8629
 B0T  C26  C  CH2   0  -0.461   5.9188  -1.0904  -0.0243
 B0T  N1   N  NH1   0  -0.629  -3.9162  -1.7270  -0.4488
 B0T  N2   N  NT    0  -0.402  -1.9250   1.9136   0.4810
 B0T  O1   O  OH1   0  -0.627  -1.0661  -0.4442   2.0895
 B0T  O2   O  O     0  -0.444   8.6904  -1.5836  -0.2354
 B0T  O3   O  O     0  -0.540  -3.6429  -0.7104   1.5472
 B0T  O4   O  O     0  -0.423  -0.6645  -1.0915  -0.0143
 B0T  O5   O  OH1   0  -0.597   9.0366   0.2042  -1.5214
 B0T  O6   O  O2    0  -0.471   2.2077  -1.2018   0.5614
 B0T  O7   O  O2    0  -0.487   4.3297   0.6344   0.3830
 B0T  H1   H  HCR6  0   0.264  -7.5091   1.0611  -2.1135
 B0T  H2   H  HCR6  0   0.263  -6.8441   3.4146  -1.6559
 B0T  H3   H  HCR6  0   0.264  -6.1949  -0.7695  -1.1716
 B0T  H4   H  HCR6  0   0.257  -4.8814   3.8699  -0.2549
 B0T  H5   H  HCR6  0   0.254   1.3387   3.8909   1.1711
 B0T  H6   H  HCR6  0   0.269   3.6318   3.0897   0.7448
 B0T  H7   H  HCH3  0   0.228  -1.9317  -3.9606  -3.0981
 B0T  H8   H  HCH3  0   0.217  -2.3162  -2.3139  -2.6227
 B0T  H9   H  HCH3  0   0.229  -1.1318  -3.2294  -1.7066
 B0T  H10  H  HCH2  0   0.223  -4.1101  -3.9570  -1.8943
 B0T  H11  H  HCH2  0   0.240  -2.9037  -4.8721  -1.0245
 B0T  H12  H  HCH1  0   0.248  -2.4975  -2.9316   0.4719
 B0T  H13  H  HCH3  0   0.221  -5.3892  -3.9236   0.2922
 B0T  H14  H  HCH3  0   0.232  -4.0592  -4.7406   1.1176
 B0T  H15  H  HCH3  0   0.239  -4.6581  -3.2034   1.7315
 B0T  H16  H  HCH2  0   0.262   3.6127  -2.6280   0.2809
 B0T  H17  H  HCH2  0   0.240   3.8691  -1.6264   1.7215
 B0T  H18  H  HCH1  0   0.252   4.1435  -0.7018  -1.1777
 B0T  H19  H  HCH2  0   0.212  -3.3482   3.3156   1.1590
 B0T  H20  H  HCH2  0   0.257  -3.3554   1.7591   1.9697
 B0T  H21  H  HCH2  0   0.259  -1.2286   2.1606   2.4156
 B0T  H22  H  HCH2  0   0.222  -0.9196   3.5477   1.3863
 B0T  H23  H  HCH3  0   0.241  -0.7014   2.1644  -1.1917
 B0T  H24  H  HCH3  0   0.240  -2.4021   1.9311  -1.5578
 B0T  H25  H  HCH3  0   0.194  -1.8394   3.4981  -0.9491
 B0T  H26  H  HCH2  0   0.288   6.7714   0.8490  -0.4961
 B0T  H27  H  HCH2  0   0.284   6.5005  -0.1622  -1.8899
 B0T  H28  H  HCH2  0   0.249   6.2244  -1.0900   1.0251
 B0T  H29  H  HCH2  0   0.255   6.0065  -2.1195  -0.3787
 B0T  H30  H  HNH1  0   0.406  -4.2143  -1.6065  -1.4037
 B0T  H32  H  HOH1  0   0.491  -1.9866  -0.7762   1.9390
 B0T  H33  H  HOH1  0   0.480   9.9571  -0.0962  -1.4887
 B0T  C14  C  C     0   0.470  -0.4143  -0.4014   0.9420
 B0T  C16  C  CH3   0  -0.655  -2.0790  -3.3070  -2.2383
 B0T  C25  C  CH2   0  -0.584   6.8248  -0.1855  -0.8445

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
 B0T  O2   C15  double    1.206  0.020  1.206
 B0T  C15  O5   single    1.329  0.020  1.329
 B0T  C15  C25  single    1.503  0.020  1.503
 B0T  C25  C26  single    1.521  0.020  1.521
 B0T  C26  C21  single    1.514  0.020  1.514
 B0T  O7   C21  single    1.425  0.020  1.425
 B0T  O7   C11  single    1.353  0.020  1.353
 B0T  C21  C20  single    1.515  0.020  1.515
 B0T  C6   C11  aromatic  1.385  0.020  1.385
 B0T  C6   C5   aromatic  1.386  0.020  1.386
 B0T  C11  C12  aromatic  1.398  0.020  1.398
 B0T  C5   C10  aromatic  1.389  0.020  1.389
 B0T  C20  O6   single    1.419  0.020  1.419
 B0T  C12  O6   single    1.350  0.020  1.350
 B0T  C12  C8   aromatic  1.392  0.020  1.392
 B0T  C24  N2   single    1.448  0.020  1.448
 B0T  C10  C8   aromatic  1.396  0.020  1.396
 B0T  C10  C23  single    1.505  0.020  1.505
 B0T  C8   C14  single    1.493  0.020  1.493
 B0T  N2   C23  single    1.453  0.020  1.453
 B0T  N2   C22  single    1.454  0.020  1.454
 B0T  C16  C17  single    1.523  0.020  1.523
 B0T  C14  O4   double    1.206  0.020  1.206
 B0T  C14  O1   single    1.320  0.020  1.320
 B0T  C22  C9   single    1.509  0.020  1.509
 B0T  O3   C13  double    1.235  0.020  1.235
 B0T  C17  C18  single    1.527  0.020  1.527
 B0T  C18  C19  single    1.525  0.020  1.525
 B0T  C18  N1   single    1.458  0.020  1.458
 B0T  C13  N1   single    1.333  0.020  1.333
 B0T  C13  C7   single    1.498  0.020  1.498
 B0T  C9   C7   aromatic  1.404  0.020  1.404
 B0T  C9   C4   aromatic  1.393  0.020  1.393
 B0T  C7   C3   aromatic  1.396  0.020  1.396
 B0T  C4   C2   aromatic  1.387  0.020  1.387
 B0T  C3   C1   aromatic  1.386  0.020  1.386
 B0T  C2   C1   aromatic  1.384  0.020  1.384
 B0T  C1   H1   single    0.930  0.020  1.080
 B0T  C2   H2   single    0.930  0.020  1.080
 B0T  C3   H3   single    0.930  0.020  1.080
 B0T  C4   H4   single    0.930  0.020  1.080
 B0T  C5   H5   single    0.930  0.020  1.080
 B0T  C6   H6   single    0.930  0.020  1.080
 B0T  C16  H7   single    0.970  0.020  1.090
 B0T  C16  H8   single    0.970  0.020  1.090
 B0T  C16  H9   single    0.970  0.020  1.090
 B0T  C17  H10  single    0.970  0.020  1.090
 B0T  C17  H11  single    0.970  0.020  1.090
 B0T  C18  H12  single    0.970  0.020  1.090
 B0T  C19  H13  single    0.970  0.020  1.090
 B0T  C19  H14  single    0.970  0.020  1.090
 B0T  C19  H15  single    0.970  0.020  1.090
 B0T  C20  H16  single    0.970  0.020  1.090
 B0T  C20  H17  single    0.970  0.020  1.090
 B0T  C21  H18  single    0.970  0.020  1.090
 B0T  C22  H19  single    0.970  0.020  1.090
 B0T  C22  H20  single    0.970  0.020  1.090
 B0T  C23  H21  single    0.970  0.020  1.090
 B0T  C23  H22  single    0.970  0.020  1.090
 B0T  C24  H23  single    0.970  0.020  1.090
 B0T  C24  H24  single    0.970  0.020  1.090
 B0T  C24  H25  single    0.970  0.020  1.090
 B0T  C25  H26  single    0.970  0.020  1.090
 B0T  C25  H27  single    0.970  0.020  1.090
 B0T  C26  H28  single    0.970  0.020  1.090
 B0T  C26  H29  single    0.970  0.020  1.090
 B0T  N1   H30  single    0.860  0.020  1.020
 B0T  O1   H32  single    0.850  0.020  0.980
 B0T  O5   H33  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
 B0T  H1   C1   C3   119.99  3.000
 B0T  H1   C1   C2   120.79  3.000
 B0T  C3   C1   C2   119.22  3.000
 B0T  H2   C2   C4   119.96  3.000
 B0T  H2   C2   C1   120.57  3.000
 B0T  C4   C2   C1   119.47  3.000
 B0T  H3   C3   C7   119.91  3.000
 B0T  H3   C3   C1   118.45  3.000
 B0T  C7   C3   C1   121.61  3.000
 B0T  H4   C4   C9   118.60  3.000
 B0T  H4   C4   C2   119.08  3.000
 B0T  C9   C4   C2   122.31  3.000
 B0T  H5   C5   C10  119.56  3.000
 B0T  H5   C5   C6   119.29  3.000
 B0T  C10  C5   C6   121.15  3.000
 B0T  H6   C6   C11  119.21  3.000
 B0T  H6   C6   C5   120.55  3.000
 B0T  C11  C6   C5   120.23  3.000
 B0T  C13  C7   C9   122.96  3.000
 B0T  C9   C7   C3   119.42  3.000
 B0T  C13  C7   C3   117.54  3.000
 B0T  C14  C8   C12  119.01  3.000
 B0T  C14  C8   C10  120.28  3.000
 B0T  C12  C8   C10  120.60  3.000
 B0T  C22  C9   C7   124.98  3.000
 B0T  C7   C9   C4   117.95  3.000
 B0T  C22  C9   C4   117.07  3.000
 B0T  C23  C10  C8   121.19  3.000
 B0T  C23  C10  C5   120.20  3.000
 B0T  C8   C10  C5   118.61  3.000
 B0T  O7   C11  C12  121.69  3.000
 B0T  C12  C11  C6   119.42  3.000
 B0T  O7   C11  C6   118.89  3.000
 B0T  O6   C12  C11  121.37  3.000
 B0T  O6   C12  C8   118.62  3.000
 B0T  C11  C12  C8   119.99  3.000
 B0T  O3   C13  N1   122.98  3.000
 B0T  N1   C13  C7   115.21  3.000
 B0T  O3   C13  C7   121.73  3.000
 B0T  O5   C15  O2   123.08  3.000
 B0T  O5   C15  C25  111.66  3.000
 B0T  O2   C15  C25  125.26  3.000
 B0T  H11  C17  H10  105.90  3.000
 B0T  H11  C17  C18  107.34  3.000
 B0T  H10  C17  C18  108.76  3.000
 B0T  H11  C17  C16  109.17  3.000
 B0T  H10  C17  C16  110.12  3.000
 B0T  C18  C17  C16  115.13  3.000
 B0T  H12  C18  N1   108.22  3.000
 B0T  H12  C18  C19  109.47  3.000
 B0T  N1   C18  C19  111.16  3.000
 B0T  H12  C18  C17  108.58  3.000
 B0T  N1   C18  C17  108.76  3.000
 B0T  C19  C18  C17  110.58  3.000
 B0T  H15  C19  H14  107.73  3.000
 B0T  H15  C19  H13  108.35  3.000
 B0T  H14  C19  H13  108.03  3.000
 B0T  H15  C19  C18  111.90  3.000
 B0T  H14  C19  C18  109.91  3.000
 B0T  H13  C19  C18  110.79  3.000
 B0T  H17  C20  H16  108.50  3.000
 B0T  H17  C20  O6   110.16  3.000
 B0T  H16  C20  O6   106.69  3.000
 B0T  H17  C20  C21  110.20  3.000
 B0T  H16  C20  C21  110.65  3.000
 B0T  O6   C20  C21  110.55  3.000
 B0T  H18  C21  O7   108.97  3.000
 B0T  H18  C21  C26  109.89  3.000
 B0T  O7   C21  C26  108.14  3.000
 B0T  H18  C21  C20  108.89  3.000
 B0T  O7   C21  C20  108.85  3.000
 B0T  C26  C21  C20  112.06  3.000
 B0T  H20  C22  H19  106.27  3.000
 B0T  H20  C22  N2   108.03  3.000
 B0T  H19  C22  N2   110.45  3.000
 B0T  H20  C22  C9   109.73  3.000
 B0T  H19  C22  C9   106.72  3.000
 B0T  N2   C22  C9   115.29  3.000
 B0T  H22  C23  H21  106.08  3.000
 B0T  H22  C23  N2   111.42  3.000
 B0T  H21  C23  N2   108.00  3.000
 B0T  H22  C23  C10  108.69  3.000
 B0T  H21  C23  C10  109.20  3.000
 B0T  N2   C23  C10  113.19  3.000
 B0T  H25  C24  H24  108.05  3.000
 B0T  H25  C24  H23  107.74  3.000
 B0T  H24  C24  H23  107.30  3.000
 B0T  H25  C24  N2   113.17  3.000
 B0T  H24  C24  N2   110.47  3.000
 B0T  H23  C24  N2   109.90  3.000
 B0T  H29  C26  H28  106.82  3.000
 B0T  H29  C26  C25  109.75  3.000
 B0T  H28  C26  C25  110.55  3.000
 B0T  H29  C26  C21  107.75  3.000
 B0T  H28  C26  C21  109.47  3.000
 B0T  C25  C26  C21  112.31  3.000
 B0T  H30  N1   C18  116.94  3.000
 B0T  H30  N1   C13  117.86  3.000
 B0T  C18  N1   C13  125.14  3.000
 B0T  C24  N2   C23  111.30  3.000
 B0T  C23  N2   C22  108.59  3.000
 B0T  C24  N2   C22  112.69  3.000
 B0T  H32  O1   C14  109.74  3.000
 B0T  H33  O5   C15  110.03  3.000
 B0T  C20  O6   C12  114.85  3.000
 B0T  C21  O7   C11  115.38  3.000
 B0T  O4   C14  O1   124.64  3.000
 B0T  O1   C14  C8   112.79  3.000
 B0T  O4   C14  C8   122.55  3.000
 B0T  H9   C16  H8   107.24  3.000
 B0T  H9   C16  H7   108.07  3.000
 B0T  H8   C16  H7   107.30  3.000
 B0T  H9   C16  C17  111.16  3.000
 B0T  H8   C16  C17  112.55  3.000
 B0T  H7   C16  C17  110.31  3.000
 B0T  H27  C25  H26  105.65  3.000
 B0T  H27  C25  C26  110.56  3.000
 B0T  H26  C25  C26  111.24  3.000
 B0T  H27  C25  C15  107.94  3.000
 B0T  H26  C25  C15  108.18  3.000
 B0T  C26  C25  C15  112.95  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
 B0T  CONST_01  C9   C7   C3   C1      0.00   0.0  0
 B0T  CONST_02  C9   C4   C2   C1      0.00   0.0  0
 B0T  CONST_03  C7   C9   C4   C2      0.00   0.0  0
 B0T  CONST_04  C7   C3   C1   C2      0.00   0.0  0
 B0T  CONST_05  C4   C9   C7   C3      0.00   0.0  0
 B0T  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 B0T  CONST_07  C12  C11  C6   C5      0.00   0.0  0
 B0T  CONST_08  C12  C8   C10  C5      0.00   0.0  0
 B0T  CONST_09  C8   C12  C11  C6      0.00   0.0  0
 B0T  CONST_10  C8   C10  C5   C6      0.00   0.0  0
 B0T  CONST_11  C11  C6   C5   C10     0.00   0.0  0
 B0T  CONST_12  C11  C12  C8   C10     0.00   0.0  0
 B0T  CONST_13  C13  C7   C3   C1    180.00   0.0  0
 B0T  CONST_14  C22  C9   C4   C2    180.00   0.0  0
 B0T  CONST_15  C22  C9   C7   C3    180.00   0.0  0
 B0T  CONST_16  C13  C7   C9   C4    180.00   0.0  0
 B0T  CONST_17  C14  C8   C10  C5    180.00   0.0  0
 B0T  CONST_18  C23  C10  C5   C6    180.00   0.0  0
 B0T  CONST_19  C14  C8   C12  C11   180.00   0.0  0
 B0T  CONST_20  C23  C10  C8   C12   180.00   0.0  0
 B0T  CONST_21  O6   C12  C8   C14     0.00   0.0  0
 B0T  CONST_22  H4   C4   C2   C1    180.00   0.0  0
 B0T  CONST_23  H3   C3   C1   C2    180.00   0.0  0
 B0T  CONST_24  H2   C2   C1   C3    180.00   0.0  0
 B0T  CONST_25  H1   C1   C2   C4    180.00   0.0  0
 B0T  CONST_26  H5   C5   C10  C8    180.00   0.0  0
 B0T  CONST_27  H6   C6   C5   C10   180.00   0.0  0
 B0T  CONST_28  C18  N1   C13  C7    180.00   0.0  0
 B0T  CONST_29  H30  N1   C13  C7      0.00   0.0  0
 B0T  CONST_31  O3   C13  N1   C18     0.00   0.0  0
 B0T  CONST_32  H33  O5   C15  C25   180.00   0.0  0
 B0T  Var_01    C21  C20  O6   C12   -44.96  30.0  1
 B0T  Var_02    O3   C13  C7   C3   -136.76  30.0  2
 B0T  Var_03    N2   C22  C9   C4   -113.82  30.0  1
 B0T  Var_04    N2   C23  C10  C5    131.20  30.0  2
 B0T  Var_05    O4   C14  C8   C10   118.79  30.0  2
 B0T  Var_06    C24  N2   C22  C9     52.52  30.0  2
 B0T  Var_07    C21  C26  C25  C15  -176.78  30.0  3
 B0T  Var_08    O2   C15  C25  C26     1.24  30.0  3
 B0T  Var_09    H7   C16  C17  C18   178.06  30.0  3
 B0T  Var_10    H23  C24  N2   C22   178.82  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
 B0T  chir_01  C18  C17  C19  N1   positiv
 B0T  chir_02  C21  C26  O7   C20  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
 B0T  plan-1  C1   0.020
 B0T  plan-1  C2   0.020
 B0T  plan-1  C3   0.020
 B0T  plan-1  C4   0.020
 B0T  plan-1  C7   0.020
 B0T  plan-1  C9   0.020
 B0T  plan-1  C13  0.020
 B0T  plan-1  C22  0.020
 B0T  plan-1  H1   0.020
 B0T  plan-1  H2   0.020
 B0T  plan-1  H3   0.020
 B0T  plan-1  H4   0.020
 B0T  plan-2  C5   0.020
 B0T  plan-2  C6   0.020
 B0T  plan-2  C8   0.020
 B0T  plan-2  C10  0.020
 B0T  plan-2  C11  0.020
 B0T  plan-2  C12  0.020
 B0T  plan-2  C23  0.020
 B0T  plan-2  O6   0.020
 B0T  plan-2  O7   0.020
 B0T  plan-2  H5   0.020
 B0T  plan-2  H6   0.020
 B0T  plan-2  C14  0.020
 B0T  plan-3  C7   0.020
 B0T  plan-3  C13  0.020
 B0T  plan-3  C18  0.020
 B0T  plan-3  N1   0.020
 B0T  plan-3  O3   0.020
 B0T  plan-3  H30  0.020
 B0T  plan-4  C15  0.020
 B0T  plan-4  O2   0.020
 B0T  plan-4  O5   0.020
 B0T  plan-4  H33  0.020
 B0T  plan-4  C25  0.020
 B0T  plan-5  C8   0.020
 B0T  plan-5  O1   0.020
 B0T  plan-5  O4   0.020
 B0T  plan-5  H32  0.020
 B0T  plan-5  C14  0.020

