# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:23:51 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 4-carbamimidamido-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O)c2ccc3ccccc3c2
#
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
 BM2  BM2  4-carbamimidamido-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide  peptide  67  35  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_BM2
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
 BM2  C27   C  C     0   0.570   3.5864  -0.1513   0.0681
 BM2  O28   O  O     0  -0.501   3.9449  -0.9910   0.8818
 BM2  C29   C  CH2   0  -0.588   4.4665   1.0145  -0.3348
 BM2  C30   C  CH2   0  -0.453   5.9502   0.7535  -0.1345
 BM2  C31   C  CH2   0  -0.229   6.7709   1.9863  -0.4803
 BM2  N32   N  NH1   0  -0.649   8.1796   1.7185  -0.3133
 BM2  C33   C  C     0   0.554   9.0923   2.7376  -0.3574
 BM2  N35   N  N     0  -0.720   8.7027   3.9603  -0.3562
 BM2  N34   N  NH2   0  -0.840  10.4046   2.3175  -0.3040
 BM2  N26   N  NH1   0  -0.638   2.3773  -0.1626  -0.5243
 BM2  C25   C  CH2   0  -0.296   1.3155  -1.0945  -0.2286
 BM2  C24   C  CH1   0  -0.048   0.1997  -0.4221   0.5748
 BM2  N20   N  NT    0  -0.480  -0.8716  -1.3650   0.9219
 BM2  C21   C  CH2   0  -0.296  -1.0150  -1.4998   2.3691
 BM2  C22   C  CH2   0  -0.455  -0.4817  -0.1712   2.8794
 BM2  C23   C  CH2   0  -0.489   0.6798   0.1041   1.9339
 BM2  N14   N  NC1   0  -0.699  -3.8694  -2.7982  -0.5984
 BM2  C15   C  CH1   0  -0.286  -2.8181  -2.7919   0.4071
 BM2  C18   C  C     0   0.590  -1.7035  -1.8251  -0.0215
 BM2  O19   O  O     0  -0.491  -1.5888  -1.5279  -1.2030
 BM2  C16   C  CH2   0  -0.129  -2.2589  -4.1929   0.6124
 BM2  O17   O  OH1   0  -0.662  -1.6119  -4.5899  -0.5670
 BM2  O13   O  OS    0  -0.656  -5.8072  -1.6410  -1.6400
 BM2  O12   O  OS    0  -0.651  -5.9113  -2.3359   0.7755
 BM2  C2    C  CR16  0  -0.265  -3.8330   0.5287  -0.7530
 BM2  C1    C  CR6   0  -0.236  -4.4732  -0.2481   0.1745
 BM2  C8    C  CR16  0  -0.248  -4.4968   0.0972   1.5422
 BM2  C7    C  CR16  0  -0.300  -3.8484   1.2265   1.9546
 BM2  C6    C  CR16  0  -0.308  -2.4159   3.1761   1.4513
 BM2  C5    C  CR16  0  -0.244  -1.7216   3.9252   0.5413
 BM2  C4    C  CR16  0  -0.255  -1.7239   3.5763  -0.8264
 BM2  C3    C  CR16  0  -0.298  -2.4223   2.4835  -1.2586
 BM2  C9    C  CR66  0   0.123  -3.1432   1.6862  -0.3390
 BM2  C10   C  CR66  0   0.122  -3.1413   2.0363   1.0361
 BM2  H291  H  HCH2  0   0.257   4.2669   1.2952  -1.3724
 BM2  H292  H  HCH2  0   0.272   4.1565   1.8744   0.2701
 BM2  H301  H  HCH2  0   0.236   6.1450   0.4681   0.9004
 BM2  H302  H  HCH2  0   0.231   6.2636  -0.0882  -0.7602
 BM2  H311  H  HCH2  0   0.208   6.5394   2.3175  -1.5015
 BM2  H312  H  HCH2  0   0.230   6.4945   2.8092   0.1799
 BM2  HN2   H  HNH1  0   0.377   8.4881   0.8282  -0.6716
 BM2  HN5   H  H     0   0.314   9.4979   4.5870  -0.3090
 BM2  HN41  H  HNH2  0   0.381  10.6030   1.3741  -0.5981
 BM2  HN42  H  HNH2  0   0.385  11.0795   2.9735  -0.6618
 BM2  HN6   H  HNH1  0   0.399   2.1779   0.5586  -1.1988
 BM2  H251  H  HCH2  0   0.248   1.7231  -1.9307   0.3384
 BM2  H252  H  HCH2  0   0.263   0.9228  -1.4893  -1.1650
 BM2  H24   H  HCH1  0   0.254  -0.2319   0.3904  -0.0205
 BM2  H211  H  HCH2  0   0.258  -2.0478  -1.6733   2.6662
 BM2  H212  H  HCH2  0   0.251  -0.4149  -2.3340   2.7433
 BM2  H221  H  HCH2  0   0.245  -1.2509   0.5954   2.7754
 BM2  H222  H  HCH2  0   0.255  -0.1828  -0.2174   3.9256
 BM2  H231  H  HCH2  0   0.256   0.9516   1.1573   1.8852
 BM2  H232  H  HCH2  0   0.243   1.5625  -0.4489   2.2622
 BM2  HN4   H  HNC1  0   0.408  -3.5030  -2.7019  -1.5420
 BM2  H15   H  HCH1  0   0.292  -3.2533  -2.4980   1.3642
 BM2  H161  H  HCH2  0   0.218  -1.5783  -4.1787   1.4732
 BM2  H162  H  HCH2  0   0.229  -3.0951  -4.8521   0.8734
 BM2  HO7   H  HOH1  0   0.464  -1.2755  -5.4818  -0.4416
 BM2  H8    H  HCR6  0   0.288  -5.0218  -0.5212   2.2566
 BM2  H7    H  HCR6  0   0.273  -3.8591   1.5015   3.0019
 BM2  H6    H  HCR6  0   0.263  -2.4130   3.4445   2.5005
 BM2  H5    H  HCR6  0   0.266  -1.1650   4.7935   0.8685
 BM2  H4    H  HCR6  0   0.266  -1.1664   4.1785  -1.5312
 BM2  H3    H  HCR6  0   0.264  -2.4240   2.2096  -2.3064
 BM2  S11   S  S     0   1.371  -5.1621  -1.7962  -0.3471
 BM2  H2    H  HCR6  0   0.285  -3.8197   0.2568  -1.8008

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
 BM2  C1   C2    aromatic  1.369  0.020  1.369
 BM2  C1   C8    aromatic  1.411  0.020  1.411
 BM2  C1   S11   single    1.773  0.020  1.773
 BM2  C2   C9    aromatic  1.410  0.020  1.410
 BM2  C2   H2    single    0.930  0.020  1.080
 BM2  C3   C4    aromatic  1.367  0.020  1.367
 BM2  C3   C9    aromatic  1.415  0.020  1.415
 BM2  C3   H3    single    0.930  0.020  1.080
 BM2  C4   C5    aromatic  1.412  0.020  1.412
 BM2  C4   H4    single    0.930  0.020  1.080
 BM2  C5   C6    aromatic  1.368  0.020  1.368
 BM2  C5   H5    single    0.930  0.020  1.080
 BM2  C6   C10   aromatic  1.413  0.020  1.413
 BM2  C6   H6    single    0.930  0.020  1.080
 BM2  C7   C8    aromatic  1.366  0.020  1.366
 BM2  C7   C10   aromatic  1.414  0.020  1.414
 BM2  C7   H7    single    0.930  0.020  1.080
 BM2  C8   H8    single    0.930  0.020  1.080
 BM2  C9   C10   aromatic  1.419  0.020  1.419
 BM2  S11  O12   double    1.454  0.020  1.454
 BM2  S11  O13   double    1.453  0.020  1.453
 BM2  S11  N14   single    1.655  0.020  1.655
 BM2  N14  C15   single    1.455  0.020  1.455
 BM2  N14  HN4   single    0.890  0.020  1.040
 BM2  C15  C16   single    1.522  0.020  1.522
 BM2  C15  C18   single    1.536  0.020  1.536
 BM2  C15  H15   single    0.970  0.020  1.090
 BM2  C16  O17   single    1.403  0.020  1.403
 BM2  C16  H161  single    0.970  0.020  1.090
 BM2  C16  H162  single    0.970  0.020  1.090
 BM2  O17  HO7   single    0.850  0.020  0.980
 BM2  C18  O19   double    1.224  0.020  1.224
 BM2  C18  N20   single    1.339  0.020  1.339
 BM2  N20  C21   single    1.461  0.020  1.461
 BM2  N20  C24   single    1.469  0.020  1.469
 BM2  C21  C22   single    1.520  0.020  1.520
 BM2  C21  H211  single    0.970  0.020  1.090
 BM2  C21  H212  single    0.970  0.020  1.090
 BM2  C22  C23   single    1.523  0.020  1.523
 BM2  C22  H221  single    0.970  0.020  1.090
 BM2  C22  H222  single    0.970  0.020  1.090
 BM2  C23  C24   single    1.534  0.020  1.534
 BM2  C23  H231  single    0.970  0.020  1.090
 BM2  C23  H232  single    0.970  0.020  1.090
 BM2  C24  C25   single    1.531  0.020  1.531
 BM2  C24  H24   single    0.970  0.020  1.090
 BM2  C25  N26   single    1.443  0.020  1.443
 BM2  C25  H251  single    0.970  0.020  1.090
 BM2  C25  H252  single    0.970  0.020  1.090
 BM2  N26  C27   single    1.346  0.020  1.346
 BM2  N26  HN6   single    0.860  0.020  1.020
 BM2  C27  O28   double    1.223  0.020  1.223
 BM2  C27  C29   single    1.515  0.020  1.515
 BM2  C29  C30   single    1.520  0.020  1.520
 BM2  C29  H291  single    0.970  0.020  1.090
 BM2  C29  H292  single    0.970  0.020  1.090
 BM2  C30  C31   single    1.521  0.020  1.521
 BM2  C30  H301  single    0.970  0.020  1.090
 BM2  C30  H302  single    0.970  0.020  1.090
 BM2  C31  N32   single    1.444  0.020  1.444
 BM2  C31  H311  single    0.970  0.020  1.090
 BM2  C31  H312  single    0.970  0.020  1.090
 BM2  N32  C33   single    1.369  0.020  1.369
 BM2  N32  HN2   single    0.890  0.020  1.040
 BM2  C33  N34   single    1.379  0.020  1.379
 BM2  C33  N35   double    1.283  0.020  1.283
 BM2  N34  HN41  single    0.890  0.020  1.040
 BM2  N34  HN42  single    0.890  0.020  1.040
 BM2  N35  HN5   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
 BM2  N26   C27  C29   114.27  3.000
 BM2  C29   C27  O28   122.34  3.000
 BM2  N26   C27  O28   123.38  3.000
 BM2  H292  C29  H291  105.71  3.000
 BM2  H292  C29  C30   109.76  3.000
 BM2  H291  C29  C30   110.33  3.000
 BM2  H292  C29  C27   107.01  3.000
 BM2  H291  C29  C27   110.11  3.000
 BM2  C30   C29  C27   113.57  3.000
 BM2  H302  C30  H301  106.85  3.000
 BM2  H302  C30  C31   109.81  3.000
 BM2  H301  C30  C31   109.35  3.000
 BM2  H302  C30  C29   109.65  3.000
 BM2  H301  C30  C29   110.14  3.000
 BM2  C31   C30  C29   110.95  3.000
 BM2  H312  C31  H311  106.38  3.000
 BM2  H312  C31  N32   108.49  3.000
 BM2  H311  C31  N32   111.67  3.000
 BM2  H312  C31  C30   109.71  3.000
 BM2  H311  C31  C30   110.01  3.000
 BM2  N32   C31  C30   110.48  3.000
 BM2  HN2   N32  C33   116.24  3.000
 BM2  HN2   N32  C31   114.92  3.000
 BM2  C33   N32  C31   120.59  3.000
 BM2  N34   C33  N35   125.39  3.000
 BM2  N35   C33  N32   120.46  3.000
 BM2  N34   C33  N32   113.99  3.000
 BM2  HN5   N35  C33   110.55  3.000
 BM2  HN42  N34  HN41  111.97  3.000
 BM2  HN42  N34  C33   115.19  3.000
 BM2  HN41  N34  C33   117.46  3.000
 BM2  HN6   N26  C25   116.99  3.000
 BM2  HN6   N26  C27   117.80  3.000
 BM2  C25   N26  C27   125.16  3.000
 BM2  H252  C25  H251  107.70  3.000
 BM2  H252  C25  C24   110.34  3.000
 BM2  H251  C25  C24   109.68  3.000
 BM2  H252  C25  N26   108.84  3.000
 BM2  H251  C25  N26   109.08  3.000
 BM2  C24   C25  N26   111.11  3.000
 BM2  H24   C24  C23   110.49  3.000
 BM2  H24   C24  N20   108.49  3.000
 BM2  C23   C24  N20   103.83  3.000
 BM2  H24   C24  C25   109.13  3.000
 BM2  C23   C24  C25   112.80  3.000
 BM2  N20   C24  C25   111.95  3.000
 BM2  C18   N20  C21   127.25  3.000
 BM2  C21   N20  C24   111.41  3.000
 BM2  C18   N20  C24   120.48  3.000
 BM2  H212  C21  H211  107.80  3.000
 BM2  H212  C21  C22   111.06  3.000
 BM2  H211  C21  C22   112.37  3.000
 BM2  H212  C21  N20   110.83  3.000
 BM2  H211  C21  N20   112.22  3.000
 BM2  C22   C21  N20   102.57  3.000
 BM2  H222  C22  H221  108.35  3.000
 BM2  H222  C22  C23   113.26  3.000
 BM2  H221  C22  C23   110.58  3.000
 BM2  H222  C22  C21   112.44  3.000
 BM2  H221  C22  C21   109.57  3.000
 BM2  C23   C22  C21   102.54  3.000
 BM2  H232  C23  H231  107.54  3.000
 BM2  H232  C23  C22   109.77  3.000
 BM2  H231  C23  C22   113.15  3.000
 BM2  H232  C23  C24   110.21  3.000
 BM2  H231  C23  C24   111.73  3.000
 BM2  C22   C23  C24   104.44  3.000
 BM2  HN4   N14  S11   111.41  3.000
 BM2  HN4   N14  C15   112.37  3.000
 BM2  S11   N14  C15   117.19  3.000
 BM2  H15   C15  C16   106.02  3.000
 BM2  H15   C15  C18   111.37  3.000
 BM2  C16   C15  C18   110.50  3.000
 BM2  H15   C15  N14   108.61  3.000
 BM2  C18   C15  N14   109.52  3.000
 BM2  C16   C15  N14   110.77  3.000
 BM2  O19   C18  C15   119.35  3.000
 BM2  O19   C18  N20   122.58  3.000
 BM2  C15   C18  N20   118.05  3.000
 BM2  H162  C16  H161  107.10  3.000
 BM2  H162  C16  O17   112.45  3.000
 BM2  H161  C16  O17   112.16  3.000
 BM2  H162  C16  C15   107.78  3.000
 BM2  H161  C16  C15   108.76  3.000
 BM2  O17   C16  C15   108.46  3.000
 BM2  HO7   O17  C16   108.32  3.000
 BM2  H2    C2   C9    118.98  3.000
 BM2  H2    C2   C1    121.27  3.000
 BM2  C9    C2   C1    119.73  3.000
 BM2  C8    C1   C2    121.72  3.000
 BM2  C8    C1   S11   119.50  3.000
 BM2  C2    C1   S11   118.55  3.000
 BM2  H8    C8   C7    120.27  3.000
 BM2  H8    C8   C1    120.59  3.000
 BM2  C7    C8   C1    119.15  3.000
 BM2  H7    C7   C10   119.19  3.000
 BM2  H7    C7   C8    119.82  3.000
 BM2  C10   C7   C8    120.98  3.000
 BM2  H6    C6   C10   119.07  3.000
 BM2  H6    C6   C5    120.49  3.000
 BM2  C10   C6   C5    120.44  3.000
 BM2  H5    C5   C4    119.48  3.000
 BM2  H5    C5   C6    119.96  3.000
 BM2  C4    C5   C6    120.56  3.000
 BM2  H4    C4   C3    120.15  3.000
 BM2  H4    C4   C5    119.53  3.000
 BM2  C3    C4   C5    120.32  3.000
 BM2  H3    C3   C9    119.05  3.000
 BM2  H3    C3   C4    120.59  3.000
 BM2  C9    C3   C4    120.36  3.000
 BM2  C10   C9   C3    119.36  3.000
 BM2  C10   C9   C2    119.20  3.000
 BM2  C3    C9   C2    121.42  3.000
 BM2  C9    C10  C6    118.97  3.000
 BM2  C9    C10  C7    119.17  3.000
 BM2  C6    C10  C7    121.85  3.000
 BM2  C1    S11  O12   107.30  3.000
 BM2  O12   S11  O13   119.86  3.000
 BM2  C1    S11  O13   109.94  3.000
 BM2  O13   S11  N14   106.04  3.000
 BM2  O12   S11  N14   107.16  3.000
 BM2  C1    S11  N14   105.66  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
 BM2  CONST_01  C7   C8   C1   C2      0.00   0.0  0
 BM2  CONST_02  C4   C3   C9   C2    180.00   0.0  0
 BM2  CONST_03  C6   C10  C9   C2    180.00   0.0  0
 BM2  CONST_04  C7   C10  C9   C2      0.00   0.0  0
 BM2  CONST_05  C3   C9   C2   C1    180.00   0.0  0
 BM2  CONST_06  C10  C9   C2   C1      0.00   0.0  0
 BM2  CONST_07  C10  C7   C8   C1      0.00   0.0  0
 BM2  CONST_08  C9   C2   C1   C8      0.00   0.0  0
 BM2  CONST_09  C6   C10  C7   C8    180.00   0.0  0
 BM2  CONST_10  C9   C10  C7   C8      0.00   0.0  0
 BM2  CONST_11  C5   C6   C10  C7    180.00   0.0  0
 BM2  CONST_12  C3   C9   C10  C7    180.00   0.0  0
 BM2  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 BM2  CONST_14  C3   C9   C10  C6      0.00   0.0  0
 BM2  CONST_15  C9   C3   C4   C5      0.00   0.0  0
 BM2  CONST_16  C9   C10  C6   C5      0.00   0.0  0
 BM2  CONST_17  C10  C9   C3   C4      0.00   0.0  0
 BM2  CONST_18  C10  C6   C5   C4      0.00   0.0  0
 BM2  CONST_19  C9   C2   C1   S11   180.00   0.0  0
 BM2  CONST_20  C7   C8   C1   S11   180.00   0.0  0
 BM2  CONST_21  H8   C8   C1   C2    180.00   0.0  0
 BM2  CONST_22  H3   C3   C9   C2      0.00   0.0  0
 BM2  CONST_23  H7   C7   C8   C1    180.00   0.0  0
 BM2  CONST_24  H2   C2   C1   C8    180.00   0.0  0
 BM2  CONST_25  H6   C6   C10  C7      0.00   0.0  0
 BM2  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 BM2  CONST_27  H5   C5   C4   C3    180.00   0.0  0
 BM2  CONST_28  C15  C18  N20  C24   180.00   0.0  0
 BM2  CONST_29  O19  C18  N20  C24     0.00   0.0  0
 BM2  CONST_30  C15  C18  N20  C21     0.00   0.0  0
 BM2  CONST_31  O19  C18  N20  C21   180.00   0.0  0
 BM2  CONST_32  C25  N26  C27  O28     0.00   0.0  0
 BM2  CONST_33  C25  N26  C27  C29   180.00   0.0  0
 BM2  CONST_34  N34  C33  N32  C31   180.00   0.0  0
 BM2  CONST_35  N35  C33  N32  C31     0.00   0.0  0
 BM2  CONST_36  HN6  N26  C27  O28   180.00   0.0  0
 BM2  CONST_39  HN5  N35  C33  N32   180.00   0.0  0
 BM2  Var_01    C22  C21  N20  C24    25.94  30.0  1
 BM2  Var_02    C21  C22  C23  C24    36.37  30.0  1
 BM2  Var_03    C23  C22  C21  N20   -37.68  30.0  1
 BM2  Var_04    C2   C1   S11  N14    72.55  30.0  1
 BM2  Var_05    C24  C25  N26  C27   106.19  30.0  2
 BM2  Var_06    C1   S11  N14  C15    44.47  30.0  1
 BM2  Var_07    C31  C30  C29  C27  -176.72  30.0  3
 BM2  Var_08    C30  C29  C27  O28    24.33  30.0  3
 BM2  Var_09    N32  C31  C30  C29  -178.80  30.0  3
 BM2  Var_10    C33  N32  C31  C30  -169.39  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
 BM2  chir_01  C24  N20  C23  C25  negativ
 BM2  chir_02  C15  N14  C16  C18  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
 BM2  plan-1  C2    0.020
 BM2  plan-1  C1    0.020
 BM2  plan-1  C8    0.020
 BM2  plan-1  C7    0.020
 BM2  plan-1  C6    0.020
 BM2  plan-1  C5    0.020
 BM2  plan-1  C4    0.020
 BM2  plan-1  C3    0.020
 BM2  plan-1  C9    0.020
 BM2  plan-1  C10   0.020
 BM2  plan-1  H8    0.020
 BM2  plan-1  H7    0.020
 BM2  plan-1  H6    0.020
 BM2  plan-1  H5    0.020
 BM2  plan-1  H4    0.020
 BM2  plan-1  H3    0.020
 BM2  plan-1  S11   0.020
 BM2  plan-1  H2    0.020
 BM2  plan-2  C24   0.020
 BM2  plan-2  N20   0.020
 BM2  plan-2  C21   0.020
 BM2  plan-2  C15   0.020
 BM2  plan-2  C18   0.020
 BM2  plan-2  O19   0.020
 BM2  plan-3  C27   0.020
 BM2  plan-3  O28   0.020
 BM2  plan-3  C29   0.020
 BM2  plan-3  N26   0.020
 BM2  plan-3  C25   0.020
 BM2  plan-3  HN6   0.020
 BM2  plan-4  C31   0.020
 BM2  plan-4  N32   0.020
 BM2  plan-4  C33   0.020
 BM2  plan-4  N35   0.020
 BM2  plan-4  N34   0.020
 BM2  plan-4  HN2   0.020
 BM2  plan-4  HN5   0.020
 BM2  plan-4  HN41  0.020
 BM2  plan-4  HN42  0.020

