# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:00:29 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 3-carbamimidoyl-N-{(1R)-2-oxo-1-phenyl-2-[4-(phenylcarbonyl)piperidin-1-yl]ethyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](CC2)C(=O)c3ccccc3)c4ccccc4
#
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
 BPO  BPO  3-carbamimidoyl-N-{(1R)-2-oxo-1-phenyl-2-[4-(phenylcarbonyl)piperidin-1-yl]ethyl}benzamide  ligand  63  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BPO
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
 BPO  C22   C  CR6   0  -0.009  -0.0605   0.0682  -6.2012
 BPO  C1    C  CR16  0  -0.294  -0.9235  -1.1278   4.8279
 BPO  N1    N  NH2   0  -0.804   0.5064   0.8358   9.2253
 BPO  C2    C  CR16  0  -0.279  -0.5199  -0.9199   7.1900
 BPO  C7    C  CH1   0  -0.289   0.4143  -0.2199   0.8274
 BPO  C6    C  C     0   0.573   0.5288  -1.5379   0.0490
 BPO  C5    C  CR6   0  -0.016   0.0310  -0.1462   4.5736
 BPO  C4    C  CR16  0  -0.321   0.6976   0.4489   5.6383
 BPO  C3    C  CR6   0   0.028   0.4389   0.0625   6.9481
 BPO  C11   C  CR16  0  -0.297  -0.4449   1.9604  -0.1103
 BPO  C10   C  CR6   0   0.146  -0.6900   0.6382   0.2382
 BPO  C9    C  C     0   0.333   1.2032   0.6917   8.0641
 BPO  C12   C  CR16  0  -0.245  -1.4504   2.7415  -0.6643
 BPO  C17   C  CH2   0  -0.412   0.0497  -2.4302  -3.2124
 BPO  C16   C  CH2   0  -0.328   1.0075  -2.6631  -2.0503
 BPO  C14   C  CR16  0  -0.240  -2.9693   0.8871  -0.5065
 BPO  C13   C  CR16  0  -0.262  -2.7144   2.2052  -0.8658
 BPO  C15   C  CR16  0  -0.290  -1.9629   0.1081   0.0448
 BPO  C18   C  CH1   0  -0.426   0.4558  -1.1867  -3.9974
 BPO  C19   C  C     0   0.413  -0.4997  -0.8716  -5.1282
 BPO  C20   C  CH2   0  -0.421   0.5552   0.0221  -3.0520
 BPO  C     C  CR16  0  -0.226  -1.1961  -1.5091   6.1329
 BPO  O     O  O     0  -0.494   0.1224  -2.5725   0.5652
 BPO  O1    O  O     0  -0.478   0.7825   1.4606   2.9982
 BPO  N     N  NH1   0  -0.658   0.1562  -0.5523   2.2052
 BPO  N2    N  N     0  -0.638   2.4297   1.0419   7.9918
 BPO  N3    N  NT    0  -0.443   1.0482  -1.4914  -1.1867
 BPO  O2    O  O     0  -0.392  -1.6160  -1.3462  -5.1546
 BPO  C21   C  CH2   0  -0.327   1.4837  -0.2956  -1.8870
 BPO  C23   C  CR16  0  -0.263  -1.0090   0.5257  -7.1193
 BPO  C24   C  CR16  0  -0.241  -0.6451   1.3922  -8.1357
 BPO  C25   C  CR16  0  -0.247   0.6752   1.8107  -8.2548
 BPO  C26   C  CR16  0  -0.240   1.6270   1.3610  -7.3505
 BPO  C27   C  CR16  0  -0.296   1.2612   0.4971  -6.3287
 BPO  HN11  H  HNH2  0   0.386   0.9566   1.3710   9.9507
 BPO  HN12  H  HNH2  0   0.394  -0.4902   0.9642   9.1746
 BPO  H2    H  HCR6  0   0.271  -0.7314  -1.2385   8.2024
 BPO  H7    H  HCH1  0   0.298   1.3573   0.3308   0.7773
 BPO  H4    H  HCR6  0   0.266   1.4193   1.2312   5.4401
 BPO  H11   H  HCR6  0   0.256   0.5402   2.3824   0.0482
 BPO  H12   H  HCR6  0   0.258  -1.2453   3.7690  -0.9354
 BPO  H171  H  HCH2  0   0.254   0.0585  -3.3105  -3.8582
 BPO  H172  H  HCH2  0   0.237  -0.9660  -2.3245  -2.8241
 BPO  H161  H  HCH2  0   0.250   2.0193  -2.8489  -2.4233
 BPO  H162  H  HCH2  0   0.274   0.7085  -3.5332  -1.4741
 BPO  H14   H  HCR6  0   0.258  -3.9542   0.4646  -0.6583
 BPO  H13   H  HCR6  0   0.258  -3.5000   2.8108  -1.2989
 BPO  H15   H  HCR6  0   0.255  -2.1743  -0.9179   0.3226
 BPO  H18   H  HCH1  0   0.269   1.4516  -1.3637  -4.4205
 BPO  H201  H  HCH2  0   0.261   0.9395   0.9005  -3.5721
 BPO  H202  H  HCH2  0   0.250  -0.4369   0.2801  -2.6698
 BPO  H     H  HCR6  0   0.272  -1.9413  -2.2691   6.3246
 BPO  HA    H  HNH1  0   0.407  -0.0971  -1.5103   2.3979
 BPO  HB    H  H     0   0.334   2.8309   0.7706   7.1019
 BPO  H211  H  HCH2  0   0.274   1.5518   0.5548  -1.2168
 BPO  H212  H  HCH2  0   0.265   2.4964  -0.4739  -2.2611
 BPO  H23   H  HCR6  0   0.262  -2.0379   0.2027  -7.0340
 BPO  H24   H  HCR6  0   0.264  -1.3901   1.7413  -8.8384
 BPO  H25   H  HCR6  0   0.267   0.9602   2.4843  -9.0526
 BPO  H26   H  HCR6  0   0.266   2.6565   1.6812  -7.4394
 BPO  H27   H  HCR6  0   0.263   2.0244   0.1584  -5.6410
 BPO  C8    C  C     0   0.555   0.3525   0.3328   3.1942
 BPO  H1    H  HCR6  0   0.262  -1.4839  -1.5849   4.0228

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
 BPO  C22  C19   single    1.492  0.020  1.492
 BPO  C22  C23   aromatic  1.397  0.020  1.397
 BPO  C22  C27   aromatic  1.395  0.020  1.395
 BPO  C1   C5    aromatic  1.393  0.020  1.393
 BPO  C1   C     aromatic  1.387  0.020  1.387
 BPO  C1   H1    single    0.930  0.020  1.080
 BPO  N1   C9    single    1.362  0.020  1.362
 BPO  N1   HN11  single    0.890  0.020  1.040
 BPO  N1   HN12  single    0.890  0.020  1.040
 BPO  C2   C3    aromatic  1.394  0.020  1.394
 BPO  C2   C     aromatic  1.386  0.020  1.386
 BPO  C2   H2    single    0.930  0.020  1.080
 BPO  C7   C6    single    1.535  0.020  1.535
 BPO  C7   C10   single    1.518  0.020  1.518
 BPO  C7   N     single    1.441  0.020  1.441
 BPO  C7   H7    single    0.970  0.020  1.090
 BPO  C6   O     double    1.226  0.020  1.226
 BPO  C6   N3    single    1.341  0.020  1.341
 BPO  C5   C4    aromatic  1.390  0.020  1.390
 BPO  C5   C8    single    1.495  0.020  1.495
 BPO  C4   C3    aromatic  1.390  0.020  1.390
 BPO  C4   H4    single    0.930  0.020  1.080
 BPO  C3   C9    single    1.492  0.020  1.492
 BPO  C11  C10   aromatic  1.389  0.020  1.389
 BPO  C11  C12   aromatic  1.389  0.020  1.389
 BPO  C11  H11   single    0.930  0.020  1.080
 BPO  C10  C15   aromatic  1.392  0.020  1.392
 BPO  C9   N2    double    1.278  0.020  1.278
 BPO  C8   O1    double    1.223  0.020  1.223
 BPO  C8   N     single    1.342  0.020  1.342
 BPO  C12  C13   aromatic  1.388  0.020  1.388
 BPO  C12  H12   single    0.930  0.020  1.080
 BPO  C17  C16   single    1.524  0.020  1.524
 BPO  C17  C18   single    1.526  0.020  1.526
 BPO  C17  H171  single    0.970  0.020  1.090
 BPO  C17  H172  single    0.970  0.020  1.090
 BPO  C16  N3    single    1.456  0.020  1.456
 BPO  C16  H161  single    0.970  0.020  1.090
 BPO  C16  H162  single    0.970  0.020  1.090
 BPO  C14  C13   aromatic  1.390  0.020  1.390
 BPO  C14  C15   aromatic  1.387  0.020  1.387
 BPO  C14  H14   single    0.930  0.020  1.080
 BPO  C13  H13   single    0.930  0.020  1.080
 BPO  C15  H15   single    0.930  0.020  1.080
 BPO  C18  C19   single    1.514  0.020  1.514
 BPO  C18  C20   single    1.538  0.020  1.538
 BPO  C18  H18   single    0.970  0.020  1.090
 BPO  C19  O2    double    1.213  0.020  1.213
 BPO  C20  C21   single    1.523  0.020  1.523
 BPO  C20  H201  single    0.970  0.020  1.090
 BPO  C20  H202  single    0.970  0.020  1.090
 BPO  C    H     single    0.930  0.020  1.080
 BPO  N    HA    single    0.860  0.020  1.020
 BPO  N2   HB    single    0.890  0.020  1.040
 BPO  N3   C21   single    1.453  0.020  1.453
 BPO  C21  H211  single    0.970  0.020  1.090
 BPO  C21  H212  single    0.970  0.020  1.090
 BPO  C23  C24   aromatic  1.384  0.020  1.384
 BPO  C23  H23   single    0.930  0.020  1.080
 BPO  C24  C25   aromatic  1.390  0.020  1.390
 BPO  C24  H24   single    0.930  0.020  1.080
 BPO  C25  C26   aromatic  1.388  0.020  1.388
 BPO  C25  H25   single    0.930  0.020  1.080
 BPO  C26  C27   aromatic  1.387  0.020  1.387
 BPO  C26  H26   single    0.930  0.020  1.080
 BPO  C27  H27   single    0.930  0.020  1.080

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
 BPO  C27   C22  C23   118.84  3.000
 BPO  C27   C22  C19   122.55  3.000
 BPO  C23   C22  C19   118.61  3.000
 BPO  H1    C1   C     118.83  3.000
 BPO  H1    C1   C5    121.12  3.000
 BPO  C     C1   C5    120.03  3.000
 BPO  HN12  N1   HN11  114.27  3.000
 BPO  HN12  N1   C9    118.51  3.000
 BPO  HN11  N1   C9    116.20  3.000
 BPO  H2    C2   C     119.54  3.000
 BPO  H2    C2   C3    120.28  3.000
 BPO  C     C2   C3    120.18  3.000
 BPO  H7    C7   N     108.34  3.000
 BPO  H7    C7   C10   108.97  3.000
 BPO  N     C7   C10   111.80  3.000
 BPO  H7    C7   C6    110.18  3.000
 BPO  N     C7   C6    107.47  3.000
 BPO  C10   C7   C6    110.06  3.000
 BPO  N3    C6   O     123.08  3.000
 BPO  N3    C6   C7    117.79  3.000
 BPO  O     C6   C7    119.11  3.000
 BPO  C8    C5   C4    117.80  3.000
 BPO  C8    C5   C1    122.80  3.000
 BPO  C4    C5   C1    119.38  3.000
 BPO  H4    C4   C3    119.84  3.000
 BPO  H4    C4   C5    119.26  3.000
 BPO  C3    C4   C5    120.90  3.000
 BPO  C9    C3   C4    119.50  3.000
 BPO  C9    C3   C2    121.32  3.000
 BPO  C4    C3   C2    119.18  3.000
 BPO  H11   C11  C12   119.85  3.000
 BPO  H11   C11  C10   119.63  3.000
 BPO  C12   C11  C10   120.51  3.000
 BPO  C15   C10  C11   119.27  3.000
 BPO  C15   C10  C7    120.26  3.000
 BPO  C11   C10  C7    120.48  3.000
 BPO  N2    C9   C3    124.41  3.000
 BPO  N2    C9   N1    120.69  3.000
 BPO  C3    C9   N1    114.86  3.000
 BPO  H12   C12  C13   120.21  3.000
 BPO  H12   C12  C11   119.78  3.000
 BPO  C13   C12  C11   120.00  3.000
 BPO  H172  C17  H171  107.20  3.000
 BPO  H172  C17  C18   110.57  3.000
 BPO  H171  C17  C18   110.53  3.000
 BPO  H172  C17  C16   109.16  3.000
 BPO  H171  C17  C16   108.83  3.000
 BPO  C18   C17  C16   110.46  3.000
 BPO  H162  C16  H161  107.43  3.000
 BPO  H162  C16  N3    109.74  3.000
 BPO  H161  C16  N3    108.24  3.000
 BPO  H162  C16  C17   110.74  3.000
 BPO  H161  C16  C17   110.32  3.000
 BPO  N3    C16  C17   110.30  3.000
 BPO  H14   C14  C15   119.79  3.000
 BPO  H14   C14  C13   120.05  3.000
 BPO  C15   C14  C13   120.16  3.000
 BPO  H13   C13  C14   120.06  3.000
 BPO  H13   C13  C12   120.20  3.000
 BPO  C14   C13  C12   119.74  3.000
 BPO  H15   C15  C14   119.48  3.000
 BPO  H15   C15  C10   120.21  3.000
 BPO  C14   C15  C10   120.31  3.000
 BPO  H18   C18  C20   107.79  3.000
 BPO  H18   C18  C19   108.58  3.000
 BPO  C20   C18  C19   109.67  3.000
 BPO  H18   C18  C17   107.98  3.000
 BPO  C20   C18  C17   109.97  3.000
 BPO  C19   C18  C17   112.71  3.000
 BPO  O2    C19  C18   121.03  3.000
 BPO  O2    C19  C22   120.10  3.000
 BPO  C18   C19  C22   118.84  3.000
 BPO  H202  C20  H201  107.22  3.000
 BPO  H202  C20  C21   109.56  3.000
 BPO  H201  C20  C21   108.53  3.000
 BPO  H202  C20  C18   109.97  3.000
 BPO  H201  C20  C18   111.26  3.000
 BPO  C21   C20  C18   110.22  3.000
 BPO  H     C    C2    119.97  3.000
 BPO  H     C    C1    119.71  3.000
 BPO  C2    C    C1    120.33  3.000
 BPO  HA    N    C8    121.48  3.000
 BPO  HA    N    C7    116.51  3.000
 BPO  C8    N    C7    121.77  3.000
 BPO  HB    N2   C9    110.88  3.000
 BPO  C21   N3   C16   112.63  3.000
 BPO  C21   N3   C6    126.08  3.000
 BPO  C16   N3   C6    120.51  3.000
 BPO  H212  C21  H211  106.31  3.000
 BPO  H212  C21  N3    107.96  3.000
 BPO  H211  C21  N3    111.48  3.000
 BPO  H212  C21  C20   109.67  3.000
 BPO  H211  C21  C20   110.32  3.000
 BPO  N3    C21  C20   110.96  3.000
 BPO  H23   C23  C24   119.66  3.000
 BPO  H23   C23  C22   119.74  3.000
 BPO  C24   C23  C22   120.60  3.000
 BPO  H24   C24  C25   120.08  3.000
 BPO  H24   C24  C23   119.86  3.000
 BPO  C25   C24  C23   120.07  3.000
 BPO  H25   C25  C26   120.09  3.000
 BPO  H25   C25  C24   120.04  3.000
 BPO  C26   C25  C24   119.87  3.000
 BPO  H26   C26  C27   119.72  3.000
 BPO  H26   C26  C25   120.21  3.000
 BPO  C27   C26  C25   120.06  3.000
 BPO  H27   C27  C26   118.51  3.000
 BPO  H27   C27  C22   120.92  3.000
 BPO  C26   C27  C22   120.57  3.000
 BPO  N     C8   O1    122.80  3.000
 BPO  N     C8   C5    115.93  3.000
 BPO  O1    C8   C5    121.26  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
 BPO  CONST_01  C25   C24  C23  C22     0.00   0.0  0
 BPO  CONST_02  C25   C26  C27  C22     0.00   0.0  0
 BPO  CONST_03  C3    C4   C5   C1      0.00   0.0  0
 BPO  CONST_04  C3    C2   C    C1      0.00   0.0  0
 BPO  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 BPO  CONST_06  C5    C1   C    C2      0.00   0.0  0
 BPO  CONST_07  C     C1   C5   C4      0.00   0.0  0
 BPO  CONST_08  C     C2   C3   C4      0.00   0.0  0
 BPO  CONST_09  C14   C15  C10  C11     0.00   0.0  0
 BPO  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 BPO  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 BPO  CONST_12  C13   C14  C15  C10     0.00   0.0  0
 BPO  CONST_13  C15   C10  C11  C12     0.00   0.0  0
 BPO  CONST_14  C15   C14  C13  C12     0.00   0.0  0
 BPO  CONST_15  C26   C27  C22  C23     0.00   0.0  0
 BPO  CONST_16  C26   C25  C24  C23     0.00   0.0  0
 BPO  CONST_17  C27   C22  C23  C24     0.00   0.0  0
 BPO  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 BPO  CONST_19  C12   C11  C10  C7    180.00   0.0  0
 BPO  CONST_20  C14   C15  C10  C7    180.00   0.0  0
 BPO  CONST_21  C9    C3   C4   C5    180.00   0.0  0
 BPO  CONST_22  C8    C5   C4   C3    180.00   0.0  0
 BPO  CONST_23  C     C2   C3   C9    180.00   0.0  0
 BPO  CONST_24  C     C1   C5   C8    180.00   0.0  0
 BPO  CONST_25  C24   C23  C22  C19   180.00   0.0  0
 BPO  CONST_26  C26   C27  C22  C19   180.00   0.0  0
 BPO  CONST_27  H24   C24  C23  C22   180.00   0.0  0
 BPO  CONST_28  H26   C26  C27  C22   180.00   0.0  0
 BPO  CONST_29  H4    C4   C5   C1    180.00   0.0  0
 BPO  CONST_30  H2    C2   C    C1    180.00   0.0  0
 BPO  CONST_31  H1    C1   C    C2    180.00   0.0  0
 BPO  CONST_32  H     C    C1   C5    180.00   0.0  0
 BPO  CONST_33  H15   C15  C10  C11   180.00   0.0  0
 BPO  CONST_34  H13   C13  C12  C11   180.00   0.0  0
 BPO  CONST_35  H12   C12  C11  C10   180.00   0.0  0
 BPO  CONST_36  H14   C14  C15  C10   180.00   0.0  0
 BPO  CONST_37  H11   C11  C12  C13   180.00   0.0  0
 BPO  CONST_38  H27   C27  C22  C23   180.00   0.0  0
 BPO  CONST_39  H25   C25  C24  C23   180.00   0.0  0
 BPO  CONST_40  H23   C23  C24  C25   180.00   0.0  0
 BPO  CONST_41  C16   N3   C6   C7    180.00   0.0  0
 BPO  CONST_42  C21   N3   C6   C7      0.00   0.0  0
 BPO  CONST_43  O     C6   N3   C16     0.00   0.0  0
 BPO  CONST_44  C21   N3   C6   O     180.00   0.0  0
 BPO  CONST_45  C5    C8   N    C7    180.00   0.0  0
 BPO  CONST_46  HA    N    C8   C5      0.00   0.0  0
 BPO  CONST_47  HN11  N1   C9   C3    180.00   0.0  0
 BPO  CONST_49  HB    N2   C9   C3      0.00   0.0  0
 BPO  CONST_50  O1    C8   N    C7      0.00   0.0  0
 BPO  Var_01    C21   N3   C16  C17   -59.57  30.0  1
 BPO  Var_02    C20   C21  N3   C16    59.27  30.0  1
 BPO  Var_03    N3    C16  C17  C18    56.93  30.0  1
 BPO  Var_04    N3    C21  C20  C18   -55.71  30.0  1
 BPO  Var_05    C23   C22  C19  C18  -169.74  30.0  3
 BPO  Var_06    O1    C8   C5   C1    152.84  30.0  2
 BPO  Var_07    C2    C3   C9   N1    -33.84  30.0  2

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
 BPO  chir_01  C7   C6   C10  N    negativ
 BPO  chir_02  C18  C17  C19  C20  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
 BPO  plan-1  C22   0.020
 BPO  plan-1  C19   0.020
 BPO  plan-1  C23   0.020
 BPO  plan-1  C24   0.020
 BPO  plan-1  C25   0.020
 BPO  plan-1  C26   0.020
 BPO  plan-1  C27   0.020
 BPO  plan-1  H23   0.020
 BPO  plan-1  H24   0.020
 BPO  plan-1  H25   0.020
 BPO  plan-1  H26   0.020
 BPO  plan-1  H27   0.020
 BPO  plan-2  C1    0.020
 BPO  plan-2  C2    0.020
 BPO  plan-2  C5    0.020
 BPO  plan-2  C4    0.020
 BPO  plan-2  C3    0.020
 BPO  plan-2  C9    0.020
 BPO  plan-2  C     0.020
 BPO  plan-2  H2    0.020
 BPO  plan-2  H4    0.020
 BPO  plan-2  H     0.020
 BPO  plan-2  C8    0.020
 BPO  plan-2  H1    0.020
 BPO  plan-3  C7    0.020
 BPO  plan-3  C11   0.020
 BPO  plan-3  C10   0.020
 BPO  plan-3  C12   0.020
 BPO  plan-3  C14   0.020
 BPO  plan-3  C13   0.020
 BPO  plan-3  C15   0.020
 BPO  plan-3  H11   0.020
 BPO  plan-3  H12   0.020
 BPO  plan-3  H14   0.020
 BPO  plan-3  H13   0.020
 BPO  plan-3  H15   0.020
 BPO  plan-4  C7    0.020
 BPO  plan-4  C6    0.020
 BPO  plan-4  C16   0.020
 BPO  plan-4  O     0.020
 BPO  plan-4  N3    0.020
 BPO  plan-4  C21   0.020
 BPO  plan-5  C7    0.020
 BPO  plan-5  C5    0.020
 BPO  plan-5  O1    0.020
 BPO  plan-5  N     0.020
 BPO  plan-5  HA    0.020
 BPO  plan-5  C8    0.020
 BPO  plan-6  C22   0.020
 BPO  plan-6  C18   0.020
 BPO  plan-6  C19   0.020
 BPO  plan-6  O2    0.020
 BPO  plan-7  N1    0.020
 BPO  plan-7  C3    0.020
 BPO  plan-7  C9    0.020
 BPO  plan-7  N2    0.020
 BPO  plan-7  HN11  0.020
 BPO  plan-7  HN12  0.020
 BPO  plan-7  HB    0.020

