# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 20:10:06 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: (6S,8aS)-2-(benzylsulfonyl)-N-{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N/O)/N1CC[C@@H](CC1)CNC(=O)[C@@H]2CC[C@H]3CN(CC(=O)N23)[S](=O)(=O)Cc4ccccc4
#
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
 BLI  BLI  (6S,8aS)-2-(benzylsulfonyl)-N-{[1-(N'-hydroxycarbamimidoyl)piperidin-4-yl]methyl}-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide  ligand  66  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLI
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
 BLI  N1    N  NT    0  -0.482    0.8311  -0.6757   0.5917
 BLI  C1    C  CH1   0  -0.035    1.7616  -1.3402   1.4961
 BLI  C2    C  CH2   0  -0.323    3.1321  -1.3953   0.8678
 BLI  N3    N  N     0  -0.604    3.4765  -0.0239   0.5105
 BLI  C4    C  CH2   0  -0.389    2.6269   0.5588  -0.5185
 BLI  C5    C  C     0   0.535    1.1591   0.2010  -0.3600
 BLI  O11   O  O     0  -0.498    0.3396   0.6876  -1.1254
 BLI  C01   C  CH1   0  -0.185   -0.5253  -1.1574   0.7374
 BLI  C09   C  C     0   0.563   -1.4643  -0.0559   1.2092
 BLI  O09   O  O     0  -0.489   -1.0653   0.9110   1.8377
 BLI  N10   N  NH1   0  -0.649   -2.7537  -0.2764   0.9281
 BLI  C03   C  CH2   0  -0.487   -0.3995  -2.2720   1.7954
 BLI  C06   C  CH2   0  -0.455    1.0726  -2.6726   1.7388
 BLI  S1    S  S     0   1.376    5.0576   0.4481   0.5646
 BLI  O2    O  OS    0  -0.654    5.0822   1.8833   0.3328
 BLI  C02   C  CH2   0  -0.722    5.8790  -0.3579  -0.8217
 BLI  O1    O  OS    0  -0.650    5.6253  -0.0839   1.7922
 BLI  C1'   C  CH2   0  -0.219   -3.8222   0.5717   1.4157
 BLI  C2'   C  CH1   0  -0.315   -5.1754   0.0894   0.9155
 BLI  C3'   C  CH2   0  -0.422   -6.2971   0.8934   1.5624
 BLI  C7'   C  CH2   0  -0.304   -7.6569   0.4449   1.0567
 BLI  C4'   C  CH2   0  -0.423   -5.3172   0.1720  -0.6016
 BLI  C5'   C  CH2   0  -0.284   -6.7039  -0.2602  -1.0548
 BLI  N1'   N  NT    0  -0.486   -7.7259   0.5410  -0.4004
 BLI  C6'   C  C     0   0.601   -8.9950   0.5175  -0.9642
 BLI  N2'   N  NH2   0  -0.835   -9.8490   1.5119  -0.5815
 BLI  N3'   N  N     0  -0.283   -9.2601  -0.3659  -1.8582
 BLI  O3'   O  OH1   0  -0.600  -10.5234  -0.1430  -2.4149
 BLI  C6B   C  CR6   0   0.123    7.3331  -0.0048  -0.8159
 BLI  C1B   C  CR16  0  -0.280    8.2471  -0.7986  -0.1287
 BLI  C2B   C  CR16  0  -0.242    9.5922  -0.4590  -0.1067
 BLI  C3B   C  CR16  0  -0.260   10.0331   0.6821  -0.7641
 BLI  C4B   C  CR16  0  -0.242    9.1244   1.4797  -1.4478
 BLI  C5B   C  CR16  0  -0.277    7.7796   1.1396  -1.4707
 BLI  H11   H  HCH1  0   0.268    1.8281  -0.7802   2.4355
 BLI  H21   H  HCH2  0   0.294    3.8434  -1.7914   1.5889
 BLI  H22   H  HCH2  0   0.258    3.1295  -2.0491  -0.0125
 BLI  H41   H  HCH2  0   0.308    2.7003   1.6447  -0.4885
 BLI  H42   H  HCH2  0   0.280    2.9093   0.2341  -1.5280
 BLI  H011  H  HCH1  0   0.288   -0.8754  -1.5704  -0.2137
 BLI  H101  H  HNH1  0   0.402   -3.0045  -1.1242   0.4438
 BLI  H031  H  HCH2  0   0.257   -0.6381  -1.8870   2.7891
 BLI  H032  H  HCH2  0   0.273   -1.0786  -3.0966   1.5880
 BLI  H061  H  HCH2  0   0.265    1.4135  -3.1525   2.6549
 BLI  H062  H  HCH2  0   0.247    1.2572  -3.3529   0.9035
 BLI  H021  H  HCH2  0   0.325    5.7129  -1.4309  -0.7115
 BLI  H022  H  HCH2  0   0.325    5.3783  -0.0195  -1.7301
 BLI  H1'1  H  HCH2  0   0.234   -3.6535   1.6015   1.0883
 BLI  H1'2  H  HCH2  0   0.242   -3.8199   0.5796   2.5101
 BLI  H2'1  H  HCH1  0   0.234   -5.2972  -0.9600   1.2189
 BLI  H3'1  H  HCH2  0   0.226   -6.1638   1.9586   1.3475
 BLI  H3'2  H  HCH2  0   0.243   -6.2701   0.7790   2.6488
 BLI  H7'1  H  HCH2  0   0.248   -8.4300   1.0613   1.5129
 BLI  H7'2  H  HCH2  0   0.219   -7.8459  -0.5893   1.3811
 BLI  H4'1  H  HCH2  0   0.224   -5.1283   1.1996  -0.9301
 BLI  H4'2  H  HCH2  0   0.236   -4.5836  -0.4611  -1.1068
 BLI  H5'1  H  HCH2  0   0.208   -6.8391  -1.3314  -0.8464
 BLI  H5'2  H  HCH2  0   0.249   -6.7955  -0.1348  -2.1324
 BLI  HN21  H  HNH2  0   0.393   -9.5857   2.0849   0.2006
 BLI  HN22  H  HNH2  0   0.389  -10.8358   1.3237  -0.6409
 BLI  HO31  H  HOH1  0   0.464  -10.6322  -0.8868  -3.0133
 BLI  H1A1  H  HCR6  0   0.258    7.9102  -1.6939   0.3790
 BLI  H2A1  H  HCR6  0   0.260   10.2959  -1.0861   0.4248
 BLI  H3A1  H  HCR6  0   0.261   11.0823   0.9468  -0.7480
 BLI  H4A1  H  HCR6  0   0.261    9.4632   2.3686  -1.9635
 BLI  H5A1  H  HCR6  0   0.259    7.0767   1.7601  -2.0124

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
 BLI  N1   C1    single    1.458  0.020  1.458
 BLI  N1   C5    single    1.335  0.020  1.335
 BLI  N1   C01   single    1.447  0.020  1.447
 BLI  C1   C2    single    1.509  0.020  1.509
 BLI  C1   C06   single    1.520  0.020  1.520
 BLI  C1   H11   single    0.970  0.020  1.090
 BLI  C2   N3    single    1.458  0.020  1.458
 BLI  C2   H21   single    0.970  0.020  1.090
 BLI  C2   H22   single    0.970  0.020  1.090
 BLI  N3   C4    single    1.456  0.020  1.456
 BLI  N3   S1    single    1.651  0.020  1.651
 BLI  C4   C5    single    1.519  0.020  1.519
 BLI  C4   H41   single    0.970  0.020  1.090
 BLI  C4   H42   single    0.970  0.020  1.090
 BLI  C5   O11   double    1.222  0.020  1.222
 BLI  C01  C09   single    1.522  0.020  1.522
 BLI  C01  C03   single    1.542  0.020  1.542
 BLI  C01  H011  single    0.970  0.020  1.090
 BLI  C09  O09   double    1.220  0.020  1.220
 BLI  C09  N10   single    1.338  0.020  1.338
 BLI  N10  C1'   single    1.449  0.020  1.449
 BLI  N10  H101  single    0.860  0.020  1.020
 BLI  C03  C06   single    1.527  0.020  1.527
 BLI  C03  H031  single    0.970  0.020  1.090
 BLI  C03  H032  single    0.970  0.020  1.090
 BLI  C06  H061  single    0.970  0.020  1.090
 BLI  C06  H062  single    0.970  0.020  1.090
 BLI  S1   O2    double    1.454  0.020  1.454
 BLI  S1   C02   single    1.802  0.020  1.802
 BLI  S1   O1    double    1.453  0.020  1.453
 BLI  C02  C6B   single    1.496  0.020  1.496
 BLI  C02  H021  single    0.970  0.020  1.090
 BLI  C02  H022  single    0.970  0.020  1.090
 BLI  C1'  C2'   single    1.521  0.020  1.521
 BLI  C1'  H1'1  single    0.970  0.020  1.090
 BLI  C1'  H1'2  single    0.970  0.020  1.090
 BLI  C2'  C3'   single    1.524  0.020  1.524
 BLI  C2'  C4'   single    1.526  0.020  1.526
 BLI  C2'  H2'1  single    0.970  0.020  1.090
 BLI  C3'  C7'   single    1.519  0.020  1.519
 BLI  C3'  H3'1  single    0.970  0.020  1.090
 BLI  C3'  H3'2  single    0.970  0.020  1.090
 BLI  C7'  N1'   single    1.462  0.020  1.462
 BLI  C7'  H7'1  single    0.970  0.020  1.090
 BLI  C7'  H7'2  single    0.970  0.020  1.090
 BLI  C4'  C5'   single    1.521  0.020  1.521
 BLI  C4'  H4'1  single    0.970  0.020  1.090
 BLI  C4'  H4'2  single    0.970  0.020  1.090
 BLI  C5'  N1'   single    1.454  0.020  1.454
 BLI  C5'  H5'1  single    0.970  0.020  1.090
 BLI  C5'  H5'2  single    0.970  0.020  1.090
 BLI  N1'  C6'   single    1.389  0.020  1.389
 BLI  C6'  N2'   single    1.366  0.020  1.366
 BLI  C6'  N3'   double    1.284  0.020  1.284
 BLI  N2'  HN21  single    0.890  0.020  1.040
 BLI  N2'  HN22  single    0.890  0.020  1.040
 BLI  N3'  O3'   single    1.398  0.020  1.398
 BLI  O3'  HO31  single    0.850  0.020  0.980
 BLI  C6B  C1B   aromatic  1.392  0.020  1.392
 BLI  C6B  C5B   aromatic  1.392  0.020  1.392
 BLI  C1B  C2B   aromatic  1.387  0.020  1.387
 BLI  C1B  H1A1  single    0.930  0.020  1.080
 BLI  C2B  C3B   aromatic  1.389  0.020  1.389
 BLI  C2B  H2A1  single    0.930  0.020  1.080
 BLI  C3B  C4B   aromatic  1.389  0.020  1.389
 BLI  C3B  H3A1  single    0.930  0.020  1.080
 BLI  C4B  C5B   aromatic  1.387  0.020  1.387
 BLI  C4B  H4A1  single    0.930  0.020  1.080
 BLI  C5B  H5A1  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
 BLI  C01   N1   C5    121.39  3.000
 BLI  C01   N1   C1    112.60  3.000
 BLI  C5    N1   C1    125.79  3.000
 BLI  H11   C1   C06   109.80  3.000
 BLI  H11   C1   C2    108.70  3.000
 BLI  C06   C1   C2    116.52  3.000
 BLI  H11   C1   N1    109.73  3.000
 BLI  C06   C1   N1    102.08  3.000
 BLI  C2    C1   N1    109.76  3.000
 BLI  H22   C2   H21   108.46  3.000
 BLI  H22   C2   N3    111.38  3.000
 BLI  H21   C2   N3    110.52  3.000
 BLI  H22   C2   C1    110.73  3.000
 BLI  H21   C2   C1    109.35  3.000
 BLI  N3    C2   C1    106.39  3.000
 BLI  S1    N3   C4    117.87  3.000
 BLI  S1    N3   C2    119.14  3.000
 BLI  C4    N3   C2    114.31  3.000
 BLI  H42   C4   H41   107.65  3.000
 BLI  H42   C4   C5    105.96  3.000
 BLI  H41   C4   C5    107.29  3.000
 BLI  H42   C4   N3    112.43  3.000
 BLI  H41   C4   N3    109.90  3.000
 BLI  C5    C4   N3    113.31  3.000
 BLI  O11   C5   C4    119.25  3.000
 BLI  O11   C5   N1    122.90  3.000
 BLI  C4    C5   N1    117.81  3.000
 BLI  H011  C01  C03   110.46  3.000
 BLI  H011  C01  C09   110.19  3.000
 BLI  C03   C01  C09   111.14  3.000
 BLI  H011  C01  N1    109.76  3.000
 BLI  C03   C01  N1    103.49  3.000
 BLI  C09   C01  N1    111.63  3.000
 BLI  N10   C09  O09   123.63  3.000
 BLI  N10   C09  C01   114.21  3.000
 BLI  O09   C09  C01   122.09  3.000
 BLI  H101  N10  C1'   118.07  3.000
 BLI  H101  N10  C09   118.64  3.000
 BLI  C1'   N10  C09   122.93  3.000
 BLI  H032  C03  H031  107.71  3.000
 BLI  H032  C03  C06   113.32  3.000
 BLI  H031  C03  C06   109.69  3.000
 BLI  H032  C03  C01   111.47  3.000
 BLI  H031  C03  C01   110.59  3.000
 BLI  C06   C03  C01   104.06  3.000
 BLI  H062  C06  H061  108.41  3.000
 BLI  H062  C06  C03   110.77  3.000
 BLI  H061  C06  C03   112.73  3.000
 BLI  H062  C06  C1    110.31  3.000
 BLI  H061  C06  C1    112.26  3.000
 BLI  C03   C06  C1    102.30  3.000
 BLI  O1    S1   C02   107.94  3.000
 BLI  O1    S1   O2    119.30  3.000
 BLI  C02   S1   O2    108.13  3.000
 BLI  O1    S1   N3    107.29  3.000
 BLI  C02   S1   N3    106.47  3.000
 BLI  O2    S1   N3    107.05  3.000
 BLI  H022  C02  H021  108.61  3.000
 BLI  H022  C02  C6B   112.09  3.000
 BLI  H021  C02  C6B   112.30  3.000
 BLI  H022  C02  S1    107.02  3.000
 BLI  H021  C02  S1    107.02  3.000
 BLI  C6B   C02  S1    109.54  3.000
 BLI  H1'2  C1'  H1'1  106.99  3.000
 BLI  H1'2  C1'  C2'   109.45  3.000
 BLI  H1'1  C1'  C2'   109.72  3.000
 BLI  H1'2  C1'  N10   109.83  3.000
 BLI  H1'1  C1'  N10   109.68  3.000
 BLI  C2'   C1'  N10   111.09  3.000
 BLI  H2'1  C2'  C4'   108.41  3.000
 BLI  H2'1  C2'  C3'   107.75  3.000
 BLI  C4'   C2'  C3'   108.97  3.000
 BLI  H2'1  C2'  C1'   108.09  3.000
 BLI  C4'   C2'  C1'   113.11  3.000
 BLI  C3'   C2'  C1'   110.36  3.000
 BLI  H3'2  C3'  H3'1  107.10  3.000
 BLI  H3'2  C3'  C7'   108.80  3.000
 BLI  H3'1  C3'  C7'   109.33  3.000
 BLI  H3'2  C3'  C2'   110.40  3.000
 BLI  H3'1  C3'  C2'   109.89  3.000
 BLI  C7'   C3'  C2'   111.21  3.000
 BLI  H7'2  C7'  H7'1  106.65  3.000
 BLI  H7'2  C7'  N1'   110.34  3.000
 BLI  H7'1  C7'  N1'   110.30  3.000
 BLI  H7'2  C7'  C3'   109.47  3.000
 BLI  H7'1  C7'  C3'   109.21  3.000
 BLI  N1'   C7'  C3'   110.78  3.000
 BLI  H4'2  C4'  H4'1  106.80  3.000
 BLI  H4'2  C4'  C5'   108.03  3.000
 BLI  H4'1  C4'  C5'   109.53  3.000
 BLI  H4'2  C4'  C2'   111.46  3.000
 BLI  H4'1  C4'  C2'   109.45  3.000
 BLI  C5'   C4'  C2'   111.44  3.000
 BLI  H5'2  C5'  H5'1  106.83  3.000
 BLI  H5'2  C5'  N1'   108.83  3.000
 BLI  H5'1  C5'  N1'   111.41  3.000
 BLI  H5'2  C5'  C4'   109.80  3.000
 BLI  H5'1  C5'  C4'   109.41  3.000
 BLI  N1'   C5'  C4'   110.48  3.000
 BLI  C6'   N1'  C5'   116.75  3.000
 BLI  C6'   N1'  C7'   116.53  3.000
 BLI  C5'   N1'  C7'   112.28  3.000
 BLI  N3'   C6'  N2'   124.53  3.000
 BLI  N3'   C6'  N1'   118.87  3.000
 BLI  N2'   C6'  N1'   116.45  3.000
 BLI  HN22  N2'  HN21  114.18  3.000
 BLI  HN22  N2'  C6'   117.43  3.000
 BLI  HN21  N2'  C6'   118.01  3.000
 BLI  O3'   N3'  C6'   110.73  3.000
 BLI  HO31  O3'  N3'   103.11  3.000
 BLI  C5B   C6B  C1B   119.37  3.000
 BLI  C5B   C6B  C02   120.25  3.000
 BLI  C1B   C6B  C02   120.36  3.000
 BLI  H1A1  C1B  C2B   119.77  3.000
 BLI  H1A1  C1B  C6B   119.91  3.000
 BLI  C2B   C1B  C6B   120.32  3.000
 BLI  H2A1  C2B  C3B   120.14  3.000
 BLI  H2A1  C2B  C1B   119.77  3.000
 BLI  C3B   C2B  C1B   120.09  3.000
 BLI  H3A1  C3B  C4B   120.08  3.000
 BLI  H3A1  C3B  C2B   120.11  3.000
 BLI  C4B   C3B  C2B   119.81  3.000
 BLI  H4A1  C4B  C5B   119.80  3.000
 BLI  H4A1  C4B  C3B   120.10  3.000
 BLI  C5B   C4B  C3B   120.10  3.000
 BLI  H5A1  C5B  C4B   119.80  3.000
 BLI  H5A1  C5B  C6B   119.88  3.000
 BLI  C4B   C5B  C6B   120.31  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
 BLI  CONST_01  C3B   C2B  C1B  C6B     0.00   0.0  0
 BLI  CONST_02  C3B   C4B  C5B  C6B     0.00   0.0  0
 BLI  CONST_03  C4B   C5B  C6B  C1B     0.00   0.0  0
 BLI  CONST_04  C4B   C3B  C2B  C1B     0.00   0.0  0
 BLI  CONST_05  C5B   C6B  C1B  C2B     0.00   0.0  0
 BLI  CONST_06  C5B   C4B  C3B  C2B     0.00   0.0  0
 BLI  CONST_07  C4    C5   N1   C1      0.00   0.0  0
 BLI  CONST_08  C01   N1   C5   C4    180.00   0.0  0
 BLI  CONST_09  C2B   C1B  C6B  C02   180.00   0.0  0
 BLI  CONST_10  C4B   C5B  C6B  C02   180.00   0.0  0
 BLI  CONST_11  O11   C5   N1   C1    180.00   0.0  0
 BLI  CONST_12  C01   N1   C5   O11     0.00   0.0  0
 BLI  CONST_13  H2A1  C2B  C1B  C6B   180.00   0.0  0
 BLI  CONST_14  H4A1  C4B  C5B  C6B   180.00   0.0  0
 BLI  CONST_15  H5A1  C5B  C6B  C1B   180.00   0.0  0
 BLI  CONST_16  H3A1  C3B  C2B  C1B   180.00   0.0  0
 BLI  CONST_17  H1A1  C1B  C2B  C3B   180.00   0.0  0
 BLI  CONST_21  N3'   C6'  N1'  C5'     0.00   0.0  0
 BLI  CONST_22  C1'   N10  C09  C01   180.00   0.0  0
 BLI  CONST_23  O3'   N3'  C6'  N1'   180.00   0.0  0
 BLI  CONST_24  H101  N10  C09  C01     0.00   0.0  0
 BLI  CONST_25  HN21  N2'  C6'  N1'     0.00   0.0  0
 BLI  CONST_27  C1'   N10  C09  O09     0.00   0.0  0
 BLI  CONST_28  O3'   N3'  C6'  N2'     0.00   0.0  0
 BLI  Var_01    N3    C4   C5   N1     -5.94  30.0  1
 BLI  Var_02    C4    N3   C2   C1    -65.21  30.0  1
 BLI  Var_03    C01   C03  C06  C1     36.87  30.0  1
 BLI  Var_04    C5    C4   N3   C2     40.31  30.0  1
 BLI  Var_05    N1'   C7'  C3'  C2'   -56.42  30.0  1
 BLI  Var_06    N1'   C5'  C4'  C2'    56.59  30.0  1
 BLI  Var_07    C5'   N1'  C7'  C3'    58.56  30.0  1
 BLI  Var_08    C4'   C5'  N1'  C7'   -58.42  30.0  1
 BLI  Var_09    O2    S1   N3   C2   -172.79  30.0  3
 BLI  Var_10    C6B   C02  S1   N3   -178.46  30.0  3
 BLI  Var_11    C1B   C6B  C02  S1     90.39  30.0  2
 BLI  Var_12    C2'   C1'  N10  C09   179.01  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
 BLI  chir_01  C1   N1   C2   C06  positiv
 BLI  chir_02  C01  N1   C03  C09  negativ
 BLI  chir_03  C2'  C1'  C3'  C4'  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
 BLI  plan-1  C02   0.020
 BLI  plan-1  C6B   0.020
 BLI  plan-1  C1B   0.020
 BLI  plan-1  C2B   0.020
 BLI  plan-1  C3B   0.020
 BLI  plan-1  C4B   0.020
 BLI  plan-1  C5B   0.020
 BLI  plan-1  H1A1  0.020
 BLI  plan-1  H2A1  0.020
 BLI  plan-1  H3A1  0.020
 BLI  plan-1  H4A1  0.020
 BLI  plan-1  H5A1  0.020
 BLI  plan-2  C01   0.020
 BLI  plan-2  C09   0.020
 BLI  plan-2  O09   0.020
 BLI  plan-2  N10   0.020
 BLI  plan-2  C1'   0.020
 BLI  plan-2  H101  0.020
 BLI  plan-3  C7'   0.020
 BLI  plan-3  C5'   0.020
 BLI  plan-3  N1'   0.020
 BLI  plan-3  C6'   0.020
 BLI  plan-3  N2'   0.020
 BLI  plan-3  N3'   0.020
 BLI  plan-3  O3'   0.020
 BLI  plan-3  HN21  0.020
 BLI  plan-3  HN22  0.020
 BLI  plan-4  N1    0.020
 BLI  plan-4  C1    0.020
 BLI  plan-4  C4    0.020
 BLI  plan-4  C5    0.020
 BLI  plan-4  O11   0.020
 BLI  plan-4  C01   0.020

