# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 07:02:50 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3
#
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
 1BH  1BH  N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-prolinamide  ligand  67  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1BH
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
 1BH  C1    C  CH2   0  -0.240  -0.8259   0.3161  -5.7307
 1BH  C3    C  C     0   0.765  -1.6169   0.0119  -3.5240
 1BH  O4    O  O     0  -0.477  -1.0364  -1.2206   2.8300
 1BH  O5    O  OH1   0  -0.658   1.5328  -0.3429   7.0124
 1BH  C7    C  C     0   0.573  -0.9717  -0.0197   3.0211
 1BH  C8    C  CH1   0  -0.114   0.8711  -0.0941   4.6821
 1BH  C9    C  CH1   0   0.047   0.5745   0.2437   6.1576
 1BH  C21   C  CR6   0   0.077   0.4893   0.5938  -6.3926
 1BH  C22   C  CR16  0  -0.289   1.3668  -0.4499  -6.6730
 1BH  C24   C  CR16  0  -0.261   2.9694   1.1059  -7.5638
 1BH  N1    N  NH1   0  -0.666  -1.2591   0.0736  -2.2323
 1BH  C4    C  CH1   0  -0.199  -2.1564  -0.2857  -1.1641
 1BH  C41   C  CH3   0  -0.654  -2.2227  -1.8008  -0.9538
 1BH  C5    C  C     0   0.574  -1.6465   0.3855   0.1069
 1BH  O3    O  O     0  -0.479  -0.4980   0.8015   0.1774
 1BH  N2    N  NT    0  -0.475  -2.4873   0.4533   1.1478
 1BH  CD    C  CH2   0  -0.289  -3.9082   0.1335   1.1793
 1BH  C6    C  CH1   0  -0.185  -2.0018   0.9351   2.4258
 1BH  C61   C  CH2   0  -0.485  -3.2601   0.9689   3.3142
 1BH  CG    C  CH2   0  -0.459  -4.4136   1.0062   2.3180
 1BH  C81   C  CH2   0  -0.514   2.3051   0.2741   4.2750
 1BH  C82   C  CR6   0   0.145   2.7007  -0.3492   2.9664
 1BH  C83   C  CR16  0  -0.276   2.3318   0.2174   1.7495
 1BH  C87   C  CR16  0  -0.320   3.4133  -1.5476   2.9517
 1BH  C84   C  CR16  0  -0.229   2.6593  -0.3997   0.5498
 1BH  C86   C  CR16  0  -0.244   3.7518  -2.1641   1.7549
 1BH  C85   C  CR16  0  -0.279   3.3737  -1.5900   0.5474
 1BH  CC    C  CH3   0  -0.692  -0.8383  -0.1546   6.5609
 1BH  O1    O  O2    0  -0.481  -0.5879   0.3296  -4.3184
 1BH  C26   C  CR16  0  -0.291   0.8669   1.8967  -6.7029
 1BH  C23   C  CR16  0  -0.242   2.6004  -0.1978  -7.2568
 1BH  C25   C  CR16  0  -0.243   2.1005   2.1531  -7.2865
 1BH  O2    O  O     0  -0.525  -2.7232  -0.2848  -3.9314
 1BH  H11   H  HCH2  0   0.247  -1.2156  -0.6567  -6.0379
 1BH  H12   H  HCH2  0   0.247  -1.5648   1.0761  -5.9940
 1BH  H8    H  HCH1  0   0.256   0.7284  -1.1691   4.5413
 1BH  H9    H  HCH1  0   0.223   0.6927   1.3254   6.2893
 1BH  H22   H  HCR6  0   0.255   1.0801  -1.4685  -6.4396
 1BH  H24   H  HCR6  0   0.259   3.9293   1.3056  -8.0225
 1BH  HN1   H  HNH1  0   0.397  -0.3113   0.3101  -1.9784
 1BH  H4    H  HCH1  0   0.276  -3.1535   0.0863  -1.4079
 1BH  H411  H  HCH3  0   0.235  -1.2430  -2.1923  -0.6796
 1BH  H412  H  HCH3  0   0.244  -2.9284  -2.0696  -0.1692
 1BH  H413  H  HCH3  0   0.250  -2.5456  -2.2890  -1.8723
 1BH  HD1   H  HCH2  0   0.247  -4.0683  -0.9264   1.3966
 1BH  HD2   H  HCH2  0   0.263  -4.3933   0.3658   0.2324
 1BH  H6    H  HCH1  0   0.278  -1.5825   1.9399   2.3162
 1BH  H611  H  HCH2  0   0.252  -3.3243   0.0639   3.9221
 1BH  H612  H  HCH2  0   0.267  -3.2458   1.8210   3.9914
 1BH  HG1   H  HCH2  0   0.258  -5.3477   0.6363   2.7380
 1BH  HG2   H  HCH2  0   0.246  -4.5828   2.0235   1.9603
 1BH  H811  H  HCH2  0   0.245   2.3909   1.3642   4.2255
 1BH  H812  H  HCH2  0   0.255   2.9881  -0.0602   5.0565
 1BH  H83   H  HCR6  0   0.232   1.7680   1.1406   1.7359
 1BH  H87   H  HCR6  0   0.241   3.7071  -2.0032   3.8907
 1BH  H84   H  HCR6  0   0.243   2.3508   0.0492  -0.3851
 1BH  H86   H  HCR6  0   0.248   4.3110  -3.0912   1.7654
 1BH  H85   H  HCR6  0   0.248   3.6303  -2.0695  -0.3887
 1BH  HC1   H  HCH3  0   0.244  -0.9990   0.0488   7.6199
 1BH  HC2   H  HCH3  0   0.235  -1.5930   0.3976   6.0032
 1BH  HC3   H  HCH3  0   0.224  -1.0083  -1.2206   6.3890
 1BH  H26   H  HCR6  0   0.255   0.1911   2.7174  -6.4927
 1BH  H23   H  HCR6  0   0.258   3.2716  -1.0183  -7.4748
 1BH  H25   H  HCR6  0   0.259   2.3833   3.1701  -7.5251
 1BH  N3    N  NH1   0  -0.637  -0.0856   0.5797   3.8329
 1BH  HO5   H  HOH1  0   0.444   1.4202  -1.2996   6.9816
 1BH  HN3   H  HNH1  0   0.395  -0.1010   1.5876   3.8811

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
 1BH  C1   C21   single    1.498  0.020  1.498
 1BH  C1   O1    single    1.432  0.020  1.432
 1BH  C1   H11   single    0.970  0.020  1.090
 1BH  C1   H12   single    0.970  0.020  1.090
 1BH  C3   N1    single    1.342  0.020  1.342
 1BH  C3   O1    single    1.338  0.020  1.338
 1BH  C3   O2    double    1.216  0.020  1.216
 1BH  O4   C7    double    1.218  0.020  1.218
 1BH  O5   C9    single    1.412  0.020  1.412
 1BH  O5   HO5   single    0.850  0.020  0.980
 1BH  C7   C6    single    1.526  0.020  1.526
 1BH  C7   N3    single    1.343  0.020  1.343
 1BH  C8   C9    single    1.542  0.020  1.542
 1BH  C8   N3    single    1.446  0.020  1.446
 1BH  C8   C81   single    1.535  0.020  1.535
 1BH  C8   H8    single    0.970  0.020  1.090
 1BH  C9   CC    single    1.522  0.020  1.522
 1BH  C9   H9    single    0.970  0.020  1.090
 1BH  C21  C22   aromatic  1.392  0.020  1.392
 1BH  C21  C26   aromatic  1.392  0.020  1.392
 1BH  C22  C23   aromatic  1.388  0.020  1.388
 1BH  C22  H22   single    0.930  0.020  1.080
 1BH  C24  C23   aromatic  1.389  0.020  1.389
 1BH  C24  C25   aromatic  1.389  0.020  1.389
 1BH  C24  H24   single    0.930  0.020  1.080
 1BH  N1   C4    single    1.441  0.020  1.441
 1BH  N1   HN1   single    0.860  0.020  1.020
 1BH  C4   C41   single    1.531  0.020  1.531
 1BH  C4   C5    single    1.525  0.020  1.525
 1BH  C4   H4    single    0.970  0.020  1.090
 1BH  C41  H411  single    0.970  0.020  1.090
 1BH  C41  H412  single    0.970  0.020  1.090
 1BH  C41  H413  single    0.970  0.020  1.090
 1BH  C5   O3    double    1.224  0.020  1.224
 1BH  C5   N2    single    1.340  0.020  1.340
 1BH  N2   CD    single    1.457  0.020  1.457
 1BH  N2   C6    single    1.450  0.020  1.450
 1BH  CD   CG    single    1.521  0.020  1.521
 1BH  CD   HD1   single    0.970  0.020  1.090
 1BH  CD   HD2   single    0.970  0.020  1.090
 1BH  C6   C61   single    1.541  0.020  1.541
 1BH  C6   H6    single    0.970  0.020  1.090
 1BH  C61  CG    single    1.525  0.020  1.525
 1BH  C61  H611  single    0.970  0.020  1.090
 1BH  C61  H612  single    0.970  0.020  1.090
 1BH  CG   HG1   single    0.970  0.020  1.090
 1BH  CG   HG2   single    0.970  0.020  1.090
 1BH  N3   HN3   single    0.860  0.020  1.020
 1BH  C81  C82   single    1.502  0.020  1.502
 1BH  C81  H811  single    0.970  0.020  1.090
 1BH  C81  H812  single    0.970  0.020  1.090
 1BH  C82  C83   aromatic  1.392  0.020  1.392
 1BH  C82  C87   aromatic  1.394  0.020  1.394
 1BH  C83  C84   aromatic  1.388  0.020  1.388
 1BH  C83  H83   single    0.930  0.020  1.080
 1BH  C87  C86   aromatic  1.388  0.020  1.388
 1BH  C87  H87   single    0.930  0.020  1.080
 1BH  C84  C85   aromatic  1.388  0.020  1.388
 1BH  C84  H84   single    0.930  0.020  1.080
 1BH  C86  C85   aromatic  1.389  0.020  1.389
 1BH  C86  H86   single    0.930  0.020  1.080
 1BH  C85  H85   single    0.930  0.020  1.080
 1BH  CC   HC1   single    0.970  0.020  1.090
 1BH  CC   HC2   single    0.970  0.020  1.090
 1BH  CC   HC3   single    0.970  0.020  1.090
 1BH  C26  C25   aromatic  1.389  0.020  1.389
 1BH  C26  H26   single    0.930  0.020  1.080
 1BH  C23  H23   single    0.930  0.020  1.080
 1BH  C25  H25   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
 1BH  H12   C1   H11   108.10  3.000
 1BH  H12   C1   O1    110.09  3.000
 1BH  H11   C1   O1    110.19  3.000
 1BH  H12   C1   C21   111.00  3.000
 1BH  H11   C1   C21   110.74  3.000
 1BH  O1    C1   C21   106.73  3.000
 1BH  O2    C3   O1    123.97  3.000
 1BH  O2    C3   N1    125.21  3.000
 1BH  O1    C3   N1    110.82  3.000
 1BH  HO5   O5   C9    108.28  3.000
 1BH  N3    C7   C6    113.71  3.000
 1BH  N3    C7   O4    124.76  3.000
 1BH  C6    C7   O4    121.34  3.000
 1BH  H8    C8   C81   108.87  3.000
 1BH  H8    C8   N3    107.23  3.000
 1BH  C81   C8   N3    110.52  3.000
 1BH  H8    C8   C9    108.26  3.000
 1BH  C81   C8   C9    112.38  3.000
 1BH  N3    C8   C9    109.42  3.000
 1BH  H9    C9   CC    109.06  3.000
 1BH  H9    C9   C8    108.08  3.000
 1BH  CC    C9   C8    112.00  3.000
 1BH  H9    C9   O5    105.31  3.000
 1BH  CC    C9   O5    111.15  3.000
 1BH  C8    C9   O5    110.95  3.000
 1BH  C26   C21  C22   119.08  3.000
 1BH  C26   C21  C1    120.68  3.000
 1BH  C22   C21  C1    120.22  3.000
 1BH  H22   C22  C23   119.77  3.000
 1BH  H22   C22  C21   119.65  3.000
 1BH  C23   C22  C21   120.58  3.000
 1BH  H24   C24  C25   120.03  3.000
 1BH  H24   C24  C23   120.15  3.000
 1BH  C25   C24  C23   119.82  3.000
 1BH  HN1   N1   C4    117.18  3.000
 1BH  HN1   N1   C3    120.22  3.000
 1BH  C4    N1   C3    122.43  3.000
 1BH  H4    C4   C5    109.96  3.000
 1BH  H4    C4   C41   109.17  3.000
 1BH  C5    C4   C41   109.60  3.000
 1BH  H4    C4   N1    108.56  3.000
 1BH  C5    C4   N1    107.46  3.000
 1BH  C41   C4   N1    112.07  3.000
 1BH  H413  C41  H412  107.75  3.000
 1BH  H413  C41  H411  108.53  3.000
 1BH  H412  C41  H411  108.21  3.000
 1BH  H413  C41  C4    109.91  3.000
 1BH  H412  C41  C4    111.80  3.000
 1BH  H411  C41  C4    110.55  3.000
 1BH  N2    C5   O3    121.81  3.000
 1BH  N2    C5   C4    117.39  3.000
 1BH  O3    C5   C4    120.76  3.000
 1BH  C6    N2   CD    112.36  3.000
 1BH  C6    N2   C5    119.45  3.000
 1BH  CD    N2   C5    128.16  3.000
 1BH  HD2   CD   HD1   108.31  3.000
 1BH  HD2   CD   CG    112.37  3.000
 1BH  HD1   CD   CG    111.02  3.000
 1BH  HD2   CD   N2    111.64  3.000
 1BH  HD1   CD   N2    111.09  3.000
 1BH  CG    CD   N2    102.38  3.000
 1BH  H6    C6   C61   110.52  3.000
 1BH  H6    C6   N2    110.20  3.000
 1BH  C61   C6   N2    104.02  3.000
 1BH  H6    C6   C7    110.79  3.000
 1BH  C61   C6   C7    109.89  3.000
 1BH  N2    C6   C7    111.23  3.000
 1BH  H612  C61  H611  107.65  3.000
 1BH  H612  C61  CG    113.41  3.000
 1BH  H611  C61  CG    109.85  3.000
 1BH  H612  C61  C6    111.42  3.000
 1BH  H611  C61  C6    110.53  3.000
 1BH  CG    C61  C6    103.98  3.000
 1BH  HG2   CG   HG1   108.06  3.000
 1BH  HG2   CG   C61   110.74  3.000
 1BH  HG1   CG   C61   112.87  3.000
 1BH  HG2   CG   CD    109.93  3.000
 1BH  HG1   CG   CD    112.26  3.000
 1BH  C61   CG   CD    102.93  3.000
 1BH  H812  C81  H811  106.78  3.000
 1BH  H812  C81  C82   109.40  3.000
 1BH  H811  C81  C82   110.68  3.000
 1BH  H812  C81  C8    108.75  3.000
 1BH  H811  C81  C8    108.90  3.000
 1BH  C82   C81  C8    112.17  3.000
 1BH  C87   C82  C83   118.42  3.000
 1BH  C87   C82  C81   120.02  3.000
 1BH  C83   C82  C81   121.52  3.000
 1BH  H83   C83  C84   119.44  3.000
 1BH  H83   C83  C82   119.76  3.000
 1BH  C84   C83  C82   120.79  3.000
 1BH  H87   C87  C86   119.60  3.000
 1BH  H87   C87  C82   119.37  3.000
 1BH  C86   C87  C82   121.03  3.000
 1BH  H84   C84  C85   120.06  3.000
 1BH  H84   C84  C83   119.67  3.000
 1BH  C85   C84  C83   120.27  3.000
 1BH  H86   C86  C85   120.18  3.000
 1BH  H86   C86  C87   119.86  3.000
 1BH  C85   C86  C87   119.96  3.000
 1BH  H85   C85  C86   120.26  3.000
 1BH  H85   C85  C84   120.22  3.000
 1BH  C86   C85  C84   119.52  3.000
 1BH  HC3   CC   HC2   107.84  3.000
 1BH  HC3   CC   HC1   108.17  3.000
 1BH  HC2   CC   HC1   107.50  3.000
 1BH  HC3   CC   C9    110.97  3.000
 1BH  HC2   CC   C9    112.02  3.000
 1BH  HC1   CC   C9    110.20  3.000
 1BH  C3    O1   C1    117.08  3.000
 1BH  H26   C26  C25   119.72  3.000
 1BH  H26   C26  C21   119.77  3.000
 1BH  C25   C26  C21   120.51  3.000
 1BH  H23   C23  C24   120.14  3.000
 1BH  H23   C23  C22   119.88  3.000
 1BH  C24   C23  C22   119.97  3.000
 1BH  H25   C25  C26   119.89  3.000
 1BH  H25   C25  C24   120.07  3.000
 1BH  C26   C25  C24   120.04  3.000
 1BH  HN3   N3   C8    116.59  3.000
 1BH  HN3   N3   C7    117.68  3.000
 1BH  C8    N3   C7    125.70  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
 1BH  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 1BH  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 1BH  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 1BH  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 1BH  CONST_05  C85  C84  C83  C82     0.00   0.0  0
 1BH  CONST_06  C85  C86  C87  C82     0.00   0.0  0
 1BH  CONST_07  C86  C87  C82  C83     0.00   0.0  0
 1BH  CONST_08  C86  C85  C84  C83     0.00   0.0  0
 1BH  CONST_09  C84  C83  C82  C87     0.00   0.0  0
 1BH  CONST_10  C84  C85  C86  C87     0.00   0.0  0
 1BH  CONST_11  C23  C22  C21  C26     0.00   0.0  0
 1BH  CONST_12  C23  C24  C25  C26     0.00   0.0  0
 1BH  CONST_13  C23  C22  C21  C1    180.00   0.0  0
 1BH  CONST_14  C25  C26  C21  C1    180.00   0.0  0
 1BH  CONST_15  C84  C83  C82  C81   180.00   0.0  0
 1BH  CONST_16  C86  C87  C82  C81   180.00   0.0  0
 1BH  CONST_17  H23  C23  C22  C21   180.00   0.0  0
 1BH  CONST_18  H25  C25  C26  C21   180.00   0.0  0
 1BH  CONST_19  H26  C26  C21  C22   180.00   0.0  0
 1BH  CONST_20  H24  C24  C23  C22   180.00   0.0  0
 1BH  CONST_21  H22  C22  C23  C24   180.00   0.0  0
 1BH  CONST_22  H84  C84  C83  C82   180.00   0.0  0
 1BH  CONST_23  H86  C86  C87  C82   180.00   0.0  0
 1BH  CONST_24  H87  C87  C82  C83   180.00   0.0  0
 1BH  CONST_25  H85  C85  C84  C83   180.00   0.0  0
 1BH  CONST_26  H83  C83  C82  C87   180.00   0.0  0
 1BH  CONST_27  CD   N2   C5   C4      0.00   0.0  0
 1BH  CONST_28  C6   N2   C5   C4    180.00   0.0  0
 1BH  CONST_29  CD   N2   C5   O3    180.00   0.0  0
 1BH  CONST_30  C6   N2   C5   O3      0.00   0.0  0
 1BH  CONST_31  C6   C7   N3   C8    180.00   0.0  0
 1BH  CONST_32  HN3  N3   C7   C6      0.00   0.0  0
 1BH  CONST_33  C8   N3   C7   O4      0.00   0.0  0
 1BH  Var_01    C61  CG   CD   N2    -36.39  30.0  1
 1BH  Var_02    C6   C61  CG   CD     35.53  30.0  1
 1BH  Var_03    CG   CD   N2   C6     24.64  30.0  1
 1BH  Var_04    C83  C82  C81  C8     81.60  30.0  2
 1BH  Var_05    O1   C1   C21  C22    86.95  30.0  3
 1BH  Var_06    C21  C1   O1   C3   -175.58  30.0  2
 1BH  Var_07    N1   C3   O1   C1   -179.55  30.0  2
 1BH  Var_08    O1   C3   N1   C4   -176.80  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
 1BH  chir_01  C8  C9  N3   C81  negativ
 1BH  chir_02  C9  O5  C8   CC   negativ
 1BH  chir_03  C4  N1  C41  C5   negativ
 1BH  chir_04  C6  N2  C7   C61  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
 1BH  plan-1  C1   0.020
 1BH  plan-1  C21  0.020
 1BH  plan-1  C22  0.020
 1BH  plan-1  C24  0.020
 1BH  plan-1  C26  0.020
 1BH  plan-1  C23  0.020
 1BH  plan-1  C25  0.020
 1BH  plan-1  H22  0.020
 1BH  plan-1  H24  0.020
 1BH  plan-1  H26  0.020
 1BH  plan-1  H23  0.020
 1BH  plan-1  H25  0.020
 1BH  plan-2  C81  0.020
 1BH  plan-2  C82  0.020
 1BH  plan-2  C83  0.020
 1BH  plan-2  C87  0.020
 1BH  plan-2  C84  0.020
 1BH  plan-2  C86  0.020
 1BH  plan-2  C85  0.020
 1BH  plan-2  H83  0.020
 1BH  plan-2  H87  0.020
 1BH  plan-2  H84  0.020
 1BH  plan-2  H86  0.020
 1BH  plan-2  H85  0.020
 1BH  plan-3  C4   0.020
 1BH  plan-3  C5   0.020
 1BH  plan-3  O3   0.020
 1BH  plan-3  N2   0.020
 1BH  plan-3  CD   0.020
 1BH  plan-3  C6   0.020
 1BH  plan-4  O4   0.020
 1BH  plan-4  C7   0.020
 1BH  plan-4  C8   0.020
 1BH  plan-4  C6   0.020
 1BH  plan-4  N3   0.020
 1BH  plan-4  HN3  0.020
 1BH  plan-5  C3   0.020
 1BH  plan-5  N1   0.020
 1BH  plan-5  O1   0.020
 1BH  plan-5  O2   0.020

