# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 01:59:09 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: [(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)O3
#
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
 44O  44O  '[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate'  ligand  66  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_44O
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
 44O  C4   C  CR56  0   0.493   1.8186   1.6253   0.6303
 44O  C5   C  CR56  0   0.005   0.6980   1.9015   1.3968
 44O  C6   C  CR6   0   0.469  -0.2363   2.7923   0.8388
 44O  C8   C  CR15  0   0.100   1.8751   0.5881   2.5574
 44O  N1   N  N     0  -0.473   0.0086   3.2709  -0.3849
 44O  N3   N  N     0  -0.451   2.0825   2.1024  -0.5822
 44O  CBI  C  CR15  0  -0.068  -5.0530   2.4320  -0.3007
 44O  NAU  N  NR15  0  -0.655  -5.4424   2.1120  -1.6508
 44O  CBA  C  CR5   0   0.642  -6.7899   2.1505  -1.8466
 44O  OAC  O  O     0  -0.528  -7.3718   1.9786  -2.9068
 44O  NAT  N  NR15  0  -0.661  -7.3618   2.4254  -0.6475
 44O  CBF  C  CR15  0  -0.043  -6.4208   2.5324   0.4363
 44O  CAO  C  CH2   0  -0.571  -6.5204   1.3885   1.4532
 44O  SAY  S  S2    0  -0.022  -5.4434   0.0653   0.8446
 44O  CBH  C  CH1   0  -0.363  -4.2211   1.3283   0.3619
 44O  CAK  C  CH2   0  -0.423  -3.1030   0.7792  -0.5017
 44O  CAI  C  CH2   0  -0.424  -2.1930  -0.1982   0.2305
 44O  CAH  C  CH2   0  -0.426  -1.0237  -0.6413  -0.6361
 44O  CAJ  C  CH2   0  -0.597  -0.1153  -1.6166   0.0977
 44O  CAZ  C  C     0   0.620   0.9960  -2.1430  -0.7692
 44O  OAB  O  O     0  -0.422   1.4578  -1.5694  -1.7233
 44O  NAV  N  NC1   0  -0.838   1.4604  -3.3884  -0.3789
 44O  SBK  S  S     0   1.612   2.6080  -4.2440  -1.2150
 44O  OAD  O  OS    0  -0.634   2.7787  -5.4691  -0.4726
 44O  OAE  O  OS    0  -0.616   2.3021  -4.2659  -2.6185
 44O  CAN  C  CH2   0  -0.208   4.5965  -3.2199   0.1527
 44O  CBE  C  CH1   0   0.012   4.8929  -1.7638   0.4020
 44O  OAX  O  O2    0  -0.484   3.6798  -1.1253   0.7657
 44O  CAL  C  CH2   0  -0.304   5.9325  -1.6006   1.5003
 44O  NAS  N  NH1   0  -0.611   6.1172  -0.1811   1.7293
 44O  CAM  C  CH2   0  -0.323   4.8818   0.4392   2.1570
 44O  CBG  C  CH1   0   0.203   3.8605   0.2400   1.0457
 44O  N9   N  NR5   0  -0.547   2.5781   0.7846   1.3964
 44O  N7   N  N     0  -0.446   0.7501   1.2374   2.5955
 44O  C2   C  CR16  0   0.038   1.1249   2.9061  -1.0115
 44O  N6   N  NH2   0  -0.821  -1.3487   3.1644   1.4777
 44O  H1   H  HCR5  0   0.303   2.2428  -0.0529   3.3442
 44O  H3   H  HNR5  0   0.399  -4.8163   2.2467  -2.4269
 44O  H4   H  HNR5  0   0.399  -8.3524   2.3294  -0.4999
 44O  H5   H  HCR5  0   0.278  -6.5313   3.4866   0.9560
 44O  H6   H  HCH2  0   0.274  -6.1702   1.7245   2.4304
 44O  H7   H  HCH2  0   0.289  -7.5413   1.0251   1.5658
 44O  H8   H  HCH1  0   0.272  -3.7918   1.7410   1.2811
 44O  H9   H  HCH2  0   0.236  -3.5224   0.3005  -1.3909
 44O  H10  H  HCH2  0   0.239  -2.5058   1.6261  -0.8569
 44O  H11  H  HCH2  0   0.221  -1.8219   0.2673   1.1490
 44O  H12  H  HCH2  0   0.227  -2.7643  -1.0777   0.5449
 44O  H13  H  HCH2  0   0.236  -1.4059  -1.1154  -1.5450
 44O  H14  H  HCH2  0   0.234  -0.4525   0.2314  -0.9607
 44O  H15  H  HCH2  0   0.289   0.3440  -1.1349   0.9671
 44O  H16  H  HCH2  0   0.273  -0.6981  -2.4509   0.4962
 44O  H17  H  HNC1  0   0.453   1.0549  -3.8626   0.4191
 44O  H18  H  HCH2  0   0.264   4.0162  -3.6400   0.9768
 44O  H19  H  HCH2  0   0.278   5.5238  -3.7855   0.0657
 44O  H20  H  HCH1  0   0.243   5.2948  -1.3098  -0.5155
 44O  H21  H  HCH2  0   0.213   5.6067  -2.1465   2.4005
 44O  H22  H  HCH2  0   0.256   6.8760  -2.0381   1.1705
 44O  H23  H  HNH1  0   0.371   6.8389  -0.0270   2.4198
 44O  H25  H  HCH2  0   0.220   4.4975   0.0183   3.0990
 44O  H26  H  HCH2  0   0.265   5.0387   1.5079   2.3086
 44O  H27  H  HCH1  0   0.254   4.1982   0.7764   0.1505
 44O  H28  H  HCR6  0   0.255   1.2647   3.3308  -1.9998
 44O  H29  H  HNH2  0   0.411  -1.5043   2.9003   2.4349
 44O  H30  H  HNH2  0   0.403  -1.9358   3.8812   1.0868
 44O  OAW  O  OC2   0  -0.566   3.9025  -3.3439  -1.1079
 44O  H2   H  HCR5  0   0.277  -4.4983   3.3747  -0.2636

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
 44O  OAE  SBK  deloc     1.437  0.020  1.437
 44O  OAD  SBK  deloc     1.443  0.020  1.443
 44O  SBK  OAW  single    1.580  0.020  1.580
 44O  SBK  NAV  single    1.658  0.020  1.658
 44O  OAW  CAN  single    1.444  0.020  1.444
 44O  NAV  CAZ  single    1.385  0.020  1.385
 44O  CAL  CBE  single    1.521  0.020  1.521
 44O  CAL  NAS  single    1.450  0.020  1.450
 44O  CAN  CBE  single    1.507  0.020  1.507
 44O  CBE  OAX  single    1.418  0.020  1.418
 44O  NAS  CAM  single    1.447  0.020  1.447
 44O  CAZ  OAB  double    1.205  0.020  1.205
 44O  CAZ  CAJ  single    1.505  0.020  1.505
 44O  CAJ  CAH  single    1.521  0.020  1.521
 44O  OAX  CBG  single    1.405  0.020  1.405
 44O  CAM  CBG  single    1.522  0.020  1.522
 44O  CBG  N9   single    1.437  0.020  1.437
 44O  CAH  CAI  single    1.521  0.020  1.521
 44O  N9   C4   aromatic  1.368  0.020  1.368
 44O  N9   C8   aromatic  1.371  0.020  1.371
 44O  N3   C4   aromatic  1.329  0.020  1.329
 44O  N3   C2   aromatic  1.322  0.020  1.322
 44O  CAI  CAK  single    1.523  0.020  1.523
 44O  C4   C5   aromatic  1.385  0.020  1.385
 44O  C8   N7   aromatic  1.299  0.020  1.299
 44O  C2   N1   aromatic  1.331  0.020  1.331
 44O  CAK  CBH  single    1.516  0.020  1.516
 44O  C5   N7   aromatic  1.371  0.020  1.371
 44O  C5   C6   aromatic  1.406  0.020  1.406
 44O  NAU  CBI  single    1.441  0.020  1.441
 44O  NAU  CBA  single    1.362  0.020  1.362
 44O  N1   C6   aromatic  1.337  0.020  1.337
 44O  CBI  CBH  single    1.533  0.020  1.533
 44O  CBI  CBF  single    1.557  0.020  1.557
 44O  CBH  SAY  single    1.823  0.020  1.823
 44O  C6   N6   single    1.336  0.020  1.336
 44O  CBA  OAC  double    1.222  0.020  1.222
 44O  CBA  NAT  single    1.357  0.020  1.357
 44O  CBF  NAT  single    1.439  0.020  1.439
 44O  CBF  CAO  single    1.534  0.020  1.534
 44O  SAY  CAO  single    1.811  0.020  1.811
 44O  C8   H1   single    0.930  0.020  1.080
 44O  CBI  H2   single    0.970  0.020  1.090
 44O  NAU  H3   single    0.890  0.020  1.040
 44O  NAT  H4   single    0.860  0.020  1.020
 44O  CBF  H5   single    0.970  0.020  1.090
 44O  CAO  H6   single    0.970  0.020  1.090
 44O  CAO  H7   single    0.970  0.020  1.090
 44O  CBH  H8   single    0.970  0.020  1.090
 44O  CAK  H9   single    0.970  0.020  1.090
 44O  CAK  H10  single    0.970  0.020  1.090
 44O  CAI  H11  single    0.970  0.020  1.090
 44O  CAI  H12  single    0.970  0.020  1.090
 44O  CAH  H13  single    0.970  0.020  1.090
 44O  CAH  H14  single    0.970  0.020  1.090
 44O  CAJ  H15  single    0.970  0.020  1.090
 44O  CAJ  H16  single    0.970  0.020  1.090
 44O  NAV  H17  single    0.860  0.020  1.020
 44O  CAN  H18  single    0.970  0.020  1.090
 44O  CAN  H19  single    0.970  0.020  1.090
 44O  CBE  H20  single    0.970  0.020  1.090
 44O  CAL  H21  single    0.970  0.020  1.090
 44O  CAL  H22  single    0.970  0.020  1.090
 44O  NAS  H23  single    0.890  0.020  1.040
 44O  CAM  H25  single    0.970  0.020  1.090
 44O  CAM  H26  single    0.970  0.020  1.090
 44O  CBG  H27  single    0.970  0.020  1.090
 44O  C2   H28  single    0.930  0.020  1.080
 44O  N6   H29  single    0.860  0.020  1.020
 44O  N6   H30  single    0.860  0.020  1.020

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
 44O  N9   C4   N3   128.41  3.000
 44O  N3   C4   C5   126.41  3.000
 44O  N9   C4   C5   105.17  3.000
 44O  N7   C5   C6   132.74  3.000
 44O  C6   C5   C4   116.37  3.000
 44O  N7   C5   C4   110.88  3.000
 44O  N6   C6   N1   119.39  3.000
 44O  N6   C6   C5   122.69  3.000
 44O  N1   C6   C5   117.92  3.000
 44O  H1   C8   N7   124.77  3.000
 44O  H1   C8   N9   121.84  3.000
 44O  N7   C8   N9   113.39  3.000
 44O  C2   N1   C6   119.11  3.000
 44O  C2   N3   C4   111.76  3.000
 44O  H2   CBI  CBH  109.30  3.000
 44O  H2   CBI  CBF  111.94  3.000
 44O  CBH  CBI  CBF  108.57  3.000
 44O  H2   CBI  NAU  111.10  3.000
 44O  CBF  CBI  NAU  102.73  3.000
 44O  CBH  CBI  NAU  113.07  3.000
 44O  H3   NAU  CBA  120.05  3.000
 44O  H3   NAU  CBI  121.65  3.000
 44O  CBA  NAU  CBI  113.31  3.000
 44O  NAT  CBA  OAC  126.50  3.000
 44O  NAT  CBA  NAU  107.19  3.000
 44O  OAC  CBA  NAU  126.30  3.000
 44O  H4   NAT  CBF  122.70  3.000
 44O  H4   NAT  CBA  121.69  3.000
 44O  CBF  NAT  CBA  113.90  3.000
 44O  H5   CBF  CAO  109.25  3.000
 44O  H5   CBF  NAT  110.92  3.000
 44O  CAO  CBF  NAT  113.66  3.000
 44O  H5   CBF  CBI  111.74  3.000
 44O  CAO  CBF  CBI  108.83  3.000
 44O  NAT  CBF  CBI  102.30  3.000
 44O  H7   CAO  H6   108.11  3.000
 44O  H7   CAO  SAY  110.38  3.000
 44O  H6   CAO  SAY  109.58  3.000
 44O  H7   CAO  CBF  112.22  3.000
 44O  H6   CAO  CBF  110.08  3.000
 44O  SAY  CAO  CBF  106.46  3.000
 44O  CBH  SAY  CAO   88.94  3.000
 44O  H8   CBH  CAK  109.00  3.000
 44O  H8   CBH  SAY  107.56  3.000
 44O  CAK  CBH  SAY  113.24  3.000
 44O  H8   CBH  CBI  107.71  3.000
 44O  SAY  CBH  CBI  104.45  3.000
 44O  CAK  CBH  CBI  114.51  3.000
 44O  H10  CAK  H9   106.50  3.000
 44O  H10  CAK  CAI  109.05  3.000
 44O  H9   CAK  CAI  109.82  3.000
 44O  H10  CAK  CBH  107.86  3.000
 44O  H9   CAK  CBH  109.81  3.000
 44O  CAI  CAK  CBH  113.54  3.000
 44O  H12  CAI  H11  106.11  3.000
 44O  H12  CAI  CAH  109.31  3.000
 44O  H11  CAI  CAH  109.96  3.000
 44O  H12  CAI  CAK  109.99  3.000
 44O  H11  CAI  CAK  109.45  3.000
 44O  CAH  CAI  CAK  111.86  3.000
 44O  H14  CAH  H13  106.38  3.000
 44O  H14  CAH  CAJ  110.07  3.000
 44O  H13  CAH  CAJ  109.36  3.000
 44O  H14  CAH  CAI  109.78  3.000
 44O  H13  CAH  CAI  109.32  3.000
 44O  CAJ  CAH  CAI  111.77  3.000
 44O  H16  CAJ  H15  105.66  3.000
 44O  H16  CAJ  CAZ  109.69  3.000
 44O  H15  CAJ  CAZ  107.55  3.000
 44O  H16  CAJ  CAH  110.29  3.000
 44O  H15  CAJ  CAH  110.58  3.000
 44O  CAZ  CAJ  CAH  112.79  3.000
 44O  NAV  CAZ  OAB  121.50  3.000
 44O  OAB  CAZ  CAJ  124.94  3.000
 44O  NAV  CAZ  CAJ  113.56  3.000
 44O  H17  NAV  SBK  115.65  3.000
 44O  H17  NAV  CAZ  120.57  3.000
 44O  SBK  NAV  CAZ  123.64  3.000
 44O  OAW  SBK  OAE  104.44  3.000
 44O  OAW  SBK  OAD  110.60  3.000
 44O  OAE  SBK  OAD  121.00  3.000
 44O  OAW  SBK  NAV  103.82  3.000
 44O  OAD  SBK  NAV  105.11  3.000
 44O  OAE  SBK  NAV  110.68  3.000
 44O  H19  CAN  H18  108.23  3.000
 44O  H19  CAN  CBE  110.33  3.000
 44O  H18  CAN  CBE  110.58  3.000
 44O  H19  CAN  OAW  107.14  3.000
 44O  H18  CAN  OAW  111.73  3.000
 44O  CBE  CAN  OAW  108.78  3.000
 44O  H20  CBE  CAL  107.96  3.000
 44O  H20  CBE  OAX  109.91  3.000
 44O  CAL  CBE  OAX  110.56  3.000
 44O  H20  CBE  CAN  109.44  3.000
 44O  OAX  CBE  CAN  108.01  3.000
 44O  CAL  CBE  CAN  110.95  3.000
 44O  CBG  OAX  CBE  112.24  3.000
 44O  H22  CAL  H21  107.70  3.000
 44O  H22  CAL  NAS  109.28  3.000
 44O  H21  CAL  NAS  113.18  3.000
 44O  H22  CAL  CBE  109.25  3.000
 44O  H21  CAL  CBE  109.55  3.000
 44O  NAS  CAL  CBE  107.83  3.000
 44O  H23  NAS  CAM  110.02  3.000
 44O  H23  NAS  CAL  110.38  3.000
 44O  CAM  NAS  CAL  110.96  3.000
 44O  H26  CAM  H25  107.81  3.000
 44O  H26  CAM  CBG  109.03  3.000
 44O  H25  CAM  CBG  109.90  3.000
 44O  H26  CAM  NAS  109.78  3.000
 44O  H25  CAM  NAS  112.77  3.000
 44O  CBG  CAM  NAS  107.51  3.000
 44O  H27  CBG  N9   106.78  3.000
 44O  H27  CBG  CAM  108.98  3.000
 44O  N9   CBG  CAM  111.78  3.000
 44O  H27  CBG  OAX  110.61  3.000
 44O  N9   CBG  OAX  107.59  3.000
 44O  CAM  CBG  OAX  111.02  3.000
 44O  CBG  N9   C8   127.58  3.000
 44O  C8   N9   C4   106.12  3.000
 44O  CBG  N9   C4   126.29  3.000
 44O  C8   N7   C5   104.43  3.000
 44O  H28  C2   N3   116.14  3.000
 44O  H28  C2   N1   115.45  3.000
 44O  N3   C2   N1   128.41  3.000
 44O  H30  N6   H29  117.85  3.000
 44O  H30  N6   C6   119.93  3.000
 44O  H29  N6   C6   120.75  3.000
 44O  CAN  OAW  SBK  120.11  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
 44O  CONST_01  N7   C8   N9   C4      0.00   0.0  0
 44O  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 44O  CONST_03  C8   N7   C5   C4      0.00   0.0  0
 44O  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 44O  CONST_05  C8   N9   C4   C5      0.00   0.0  0
 44O  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 44O  CONST_07  N9   C8   N7   C5      0.00   0.0  0
 44O  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 44O  CONST_09  N9   C4   C5   C6    180.00   0.0  0
 44O  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 44O  CONST_11  C8   N7   C5   C6    180.00   0.0  0
 44O  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 44O  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 44O  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 44O  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 44O  CONST_16  C2   N3   C4   N9    180.00   0.0  0
 44O  CONST_17  N7   C5   C4   N9      0.00   0.0  0
 44O  CONST_18  CBG  N9   C4   C5    180.00   0.0  0
 44O  CONST_19  CBG  N9   C4   N3      0.00   0.0  0
 44O  CONST_20  N7   C8   N9   CBG   180.00   0.0  0
 44O  CONST_21  NAT  CBA  NAU  CBI     0.00   0.0  0
 44O  CONST_22  CBF  NAT  CBA  NAU     0.00   0.0  0
 44O  CONST_23  N6   C6   C5   C4    180.00   0.0  0
 44O  CONST_24  N6   C6   C5   N7      0.00   0.0  0
 44O  CONST_25  N6   C6   N1   C2    180.00   0.0  0
 44O  CONST_26  OAC  CBA  NAU  CBI   180.00   0.0  0
 44O  CONST_27  CBF  NAT  CBA  OAC   180.00   0.0  0
 44O  CONST_28  H1   C8   N9   C4    180.00   0.0  0
 44O  CONST_29  H28  C2   N3   C4    180.00   0.0  0
 44O  CONST_30  H4   NAT  CBA  NAU   180.00   0.0  0
 44O  CONST_32  H29  N6   C6   C5      0.00   0.0  0
 44O  CONST_33  H30  N6   C6   C5    180.00   0.0  0
 44O  CONST_34  SBK  NAV  CAZ  CAJ   180.00   0.0  0
 44O  CONST_35  SBK  NAV  CAZ  OAB     0.00   0.0  0
 44O  CONST_36  H17  NAV  CAZ  CAJ     0.00   0.0  0
 44O  Var_01    CAM  NAS  CAL  CBE    60.81  30.0  1
 44O  Var_02    CBG  CAM  NAS  CAL   -60.65  30.0  1
 44O  Var_03    H6   CAO  SAY  CBH   -78.66  30.0  1
 44O  Var_04    CAH  CAI  CAK  CBH  -175.55  30.0  2
 44O  Var_05    CBE  CAN  OAW  SBK  -133.26  30.0  3
 44O  Var_06    CAJ  CAH  CAI  CAK   179.94  30.0  1
 44O  Var_07    CAZ  CAJ  CAH  CAI   176.06  30.0  2
 44O  Var_08    NAV  CAZ  CAJ  CAH  -153.68  30.0  1
 44O  Var_09    OAE  SBK  NAV  CAZ   -47.27  30.0  1

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
 44O  chir_01  CBI  NAU  CBH  CBF  positiv
 44O  chir_02  CBF  NAT  CBI  CAO  positiv
 44O  chir_03  CBH  SAY  CAK  CBI  negativ
 44O  chir_04  CBE  CAL  CAN  OAX  negativ
 44O  chir_05  CBG  OAX  N9   CAM  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
 44O  plan-1  CAJ  0.020
 44O  plan-1  CAZ  0.020
 44O  plan-1  OAB  0.020
 44O  plan-1  NAV  0.020
 44O  plan-1  SBK  0.020
 44O  plan-1  H17  0.020
 44O  plan-2  C6   0.020
 44O  plan-2  N6   0.020
 44O  plan-2  H29  0.020
 44O  plan-2  H30  0.020
 44O  plan-3  C4   0.020
 44O  plan-3  C5   0.020
 44O  plan-3  C6   0.020
 44O  plan-3  C8   0.020
 44O  plan-3  N1   0.020
 44O  plan-3  N3   0.020
 44O  plan-3  CBG  0.020
 44O  plan-3  N9   0.020
 44O  plan-3  N7   0.020
 44O  plan-3  C2   0.020
 44O  plan-3  N6   0.020
 44O  plan-3  H1   0.020
 44O  plan-3  H28  0.020
 44O  plan-4  CBI  0.020
 44O  plan-4  NAU  0.020
 44O  plan-4  CBA  0.020
 44O  plan-4  OAC  0.020
 44O  plan-4  NAT  0.020
 44O  plan-4  CBF  0.020
 44O  plan-4  H3   0.020
 44O  plan-4  H4   0.020

