# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 00:23:16 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O
#
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
 2D5  2D5  5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine  ligand  64  35  .  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_2D5
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
 2D5  N01   N  NH2   0  -0.817    7.8631   3.5580   1.8215
 2D5  C02   C  CR6   0   0.459    7.7767   2.5821   0.9173
 2D5  N03   N  N     0  -0.474    8.8554   2.2619   0.1936
 2D5  C04   C  CR16  0   0.039    8.7673   1.2877  -0.7084
 2D5  N05   N  N     0  -0.459    7.7186   0.5440  -1.0151
 2D5  C06   C  CR56  0   0.487    6.6536   0.8758  -0.2869
 2D5  C07   C  CR56  0  -0.003    6.5895   1.8627   0.6839
 2D5  N08   N  N     0  -0.451    5.3309   1.9361   1.2187
 2D5  C09   C  CR15  0   0.100    4.6563   1.0193   0.5874
 2D5  N10   N  NR5   0  -0.536    5.4025   0.3354  -0.3334
 2D5  C11   C  CH1   0   0.173    4.9797  -0.7230  -1.2455
 2D5  O12   O  O2    0  -0.492    3.5901  -0.8236  -1.2098
 2D5  C13   C  CH1   0   0.045    3.1720  -2.0275  -0.5672
 2D5  C14   C  CH1   0  -0.028    4.4253  -2.5668   0.1198
 2D5  O15   O  OH1   0  -0.656    4.3467  -3.9582   0.2390
 2D5  C16   C  CH1   0  -0.043    5.5313  -2.0837  -0.8248
 2D5  O17   O  OH1   0  -0.663    5.6011  -2.8834  -1.9723
 2D5  C18   C  CH2   0  -0.573    2.0293  -1.7482   0.3817
 2D5  S19   S  S2    0  -0.016    0.6648  -0.9477  -0.5042
 2D5  C20   C  CH2   0  -0.547   -0.6322  -1.0562   0.7597
 2D5  C21   C  CH2   0  -0.478   -1.9199  -0.4652   0.2075
 2D5  C22   C  CH2   0  -0.234   -3.0287  -0.4947   1.2487
 2D5  N23   N  NH1   0  -0.644   -4.2415   0.0749   0.6998
 2D5  C24   C  C     0   0.560   -5.4361  -0.0362   1.2911
 2D5  C25   C  CH1   0  -0.235   -6.6018   0.5813   0.5356
 2D5  N26   N  NH1   0  -0.581   -7.4081   1.3572   1.4585
 2D5  C27   C  CH2   0  -0.360   -8.4719   2.0548   0.7662
 2D5  C28   C  CR6   0   0.030   -9.2323   1.2240  -0.2426
 2D5  C29   C  CR16  0  -0.288  -10.4435   1.6849  -0.7553
 2D5  C30   C  CR16  0  -0.261  -11.1444   0.9536  -1.7003
 2D5  C31   C  CR16  0  -0.260  -10.6308  -0.2579  -2.1498
 2D5  C32   C  CR16  0  -0.303   -9.4248  -0.7193  -1.6477
 2D5  C33   C  CR6   0   0.086   -8.7147   0.0103  -0.6948
 2D5  C34   C  CH2   0  -0.495   -7.4117  -0.5199  -0.1550
 2D5  O35   O  O     0  -0.500   -5.6070  -0.6250   2.3508
 2D5  H011  H  HNH2  0   0.404    8.7247   4.0606   1.9463
 2D5  H012  H  HNH2  0   0.412    7.0694   3.8250   2.3765
 2D5  H041  H  HCR6  0   0.252    9.6776   1.0814  -1.2612
 2D5  H091  H  HCR5  0   0.296    3.6098   0.8108   0.7452
 2D5  H111  H  HCH1  0   0.287    5.3188  -0.4441  -2.2468
 2D5  H131  H  HCH1  0   0.253    2.8371  -2.7378  -1.3323
 2D5  H141  H  HCH1  0   0.248    4.5531  -2.0867   1.0986
 2D5  H151  H  HOH1  0   0.470    4.9688  -4.2480   0.9140
 2D5  H161  H  HCH1  0   0.262    6.5039  -1.9980  -0.3256
 2D5  H171  H  HOH1  0   0.453    5.4662  -3.8004  -1.7027
 2D5  H181  H  HCH2  0   0.287    1.6838  -2.7007   0.7892
 2D5  H182  H  HCH2  0   0.264    2.3535  -1.1246   1.2184
 2D5  H201  H  HCH2  0   0.266   -0.7777  -2.1024   1.0360
 2D5  H202  H  HCH2  0   0.266   -0.3118  -0.5124   1.6509
 2D5  H211  H  HCH2  0   0.247   -1.7426   0.5672  -0.1075
 2D5  H212  H  HCH2  0   0.250   -2.2354  -1.0244  -0.6770
 2D5  H221  H  HCH2  0   0.241   -3.2236  -1.5233   1.5586
 2D5  H222  H  HCH2  0   0.237   -2.7168   0.0560   2.1416
 2D5  H231  H  HNH1  0   0.405   -4.1651   0.6348  -0.1344
 2D5  H251  H  HCH1  0   0.263   -6.2227   1.2692  -0.2278
 2D5  H261  H  HNH1  0   0.348   -7.8047   0.7352   2.1538
 2D5  H271  H  HCH2  0   0.256   -9.1605   2.4589   1.5110
 2D5  H272  H  HCH2  0   0.245   -8.0453   2.9232   0.2515
 2D5  H291  H  HCR6  0   0.245  -10.8423   2.6309  -0.4052
 2D5  H301  H  HCR6  0   0.251  -12.0868   1.3227  -2.0841
 2D5  H311  H  HCR6  0   0.251  -11.1676  -0.8383  -2.8891
 2D5  H321  H  HCR6  0   0.244   -9.0212  -1.6619  -2.0003
 2D5  H341  H  HCH2  0   0.257   -6.8298  -0.9746  -0.9607
 2D5  H342  H  HCH2  0   0.254   -7.6138  -1.3174   0.5678

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
 2D5  N01  C02   single    1.333  0.020  1.333
 2D5  C02  N03   aromatic  1.338  0.020  1.338
 2D5  C02  C07   aromatic  1.408  0.020  1.408
 2D5  N03  C04   aromatic  1.331  0.020  1.331
 2D5  C04  N05   aromatic  1.322  0.020  1.322
 2D5  N05  C06   aromatic  1.332  0.020  1.332
 2D5  C06  C07   aromatic  1.386  0.020  1.386
 2D5  C06  N10   aromatic  1.364  0.020  1.364
 2D5  C07  N08   aromatic  1.370  0.020  1.370
 2D5  N08  C09   aromatic  1.302  0.020  1.302
 2D5  C09  N10   aromatic  1.368  0.020  1.368
 2D5  N10  C11   single    1.460  0.020  1.460
 2D5  C11  O12   single    1.394  0.020  1.394
 2D5  C11  C16   single    1.527  0.020  1.527
 2D5  O12  C13   single    1.427  0.020  1.427
 2D5  C13  C14   single    1.528  0.020  1.528
 2D5  C13  C18   single    1.511  0.020  1.511
 2D5  C14  O15   single    1.399  0.020  1.399
 2D5  C14  C16   single    1.533  0.020  1.533
 2D5  C16  O17   single    1.400  0.020  1.400
 2D5  C18  S19   single    1.813  0.020  1.813
 2D5  S19  C20   single    1.814  0.020  1.814
 2D5  C20  C21   single    1.521  0.020  1.521
 2D5  C21  C22   single    1.521  0.020  1.521
 2D5  C22  N23   single    1.448  0.020  1.448
 2D5  N23  C24   single    1.338  0.020  1.338
 2D5  C24  C25   single    1.520  0.020  1.520
 2D5  C24  O35   double    1.224  0.020  1.224
 2D5  C25  N26   single    1.451  0.020  1.451
 2D5  C25  C34   single    1.532  0.020  1.532
 2D5  N26  C27   single    1.448  0.020  1.448
 2D5  C27  C28   single    1.512  0.020  1.512
 2D5  C28  C29   aromatic  1.394  0.020  1.394
 2D5  C28  C33   aromatic  1.395  0.020  1.395
 2D5  C29  C30   aromatic  1.385  0.020  1.385
 2D5  C30  C31   aromatic  1.390  0.020  1.390
 2D5  C31  C32   aromatic  1.385  0.020  1.385
 2D5  C32  C33   aromatic  1.395  0.020  1.395
 2D5  C33  C34   single    1.507  0.020  1.507
 2D5  N01  H011  single    0.860  0.020  1.020
 2D5  N01  H012  single    0.860  0.020  1.020
 2D5  C04  H041  single    0.930  0.020  1.080
 2D5  C09  H091  single    0.930  0.020  1.080
 2D5  C11  H111  single    0.970  0.020  1.090
 2D5  C13  H131  single    0.970  0.020  1.090
 2D5  C14  H141  single    0.970  0.020  1.090
 2D5  O15  H151  single    0.850  0.020  0.980
 2D5  C16  H161  single    0.970  0.020  1.090
 2D5  O17  H171  single    0.850  0.020  0.980
 2D5  C18  H181  single    0.970  0.020  1.090
 2D5  C18  H182  single    0.970  0.020  1.090
 2D5  C20  H201  single    0.970  0.020  1.090
 2D5  C20  H202  single    0.970  0.020  1.090
 2D5  C21  H211  single    0.970  0.020  1.090
 2D5  C21  H212  single    0.970  0.020  1.090
 2D5  C22  H221  single    0.970  0.020  1.090
 2D5  C22  H222  single    0.970  0.020  1.090
 2D5  N23  H231  single    0.860  0.020  1.020
 2D5  C25  H251  single    0.970  0.020  1.090
 2D5  N26  H261  single    0.890  0.020  1.040
 2D5  C27  H271  single    0.970  0.020  1.090
 2D5  C27  H272  single    0.970  0.020  1.090
 2D5  C29  H291  single    0.930  0.020  1.080
 2D5  C30  H301  single    0.930  0.020  1.080
 2D5  C31  H311  single    0.930  0.020  1.080
 2D5  C32  H321  single    0.930  0.020  1.080
 2D5  C34  H341  single    0.970  0.020  1.090
 2D5  C34  H342  single    0.970  0.020  1.090

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
 2D5  H012  N01  H011  118.41  3.000
 2D5  H012  N01  C02   121.20  3.000
 2D5  H011  N01  C02   120.37  3.000
 2D5  C07   C02  N03   117.90  3.000
 2D5  C07   C02  N01   122.76  3.000
 2D5  N03   C02  N01   119.33  3.000
 2D5  C04   N03  C02   119.25  3.000
 2D5  H041  C04  N05   116.14  3.000
 2D5  H041  C04  N03   115.41  3.000
 2D5  N05   C04  N03   128.44  3.000
 2D5  C06   N05  C04   111.55  3.000
 2D5  N10   C06  C07   105.29  3.000
 2D5  N10   C06  N05   128.04  3.000
 2D5  C07   C06  N05   126.67  3.000
 2D5  N08   C07  C06   110.74  3.000
 2D5  N08   C07  C02   133.08  3.000
 2D5  C06   C07  C02   116.18  3.000
 2D5  C09   N08  C07   104.43  3.000
 2D5  H091  C09  N10   122.07  3.000
 2D5  H091  C09  N08   124.61  3.000
 2D5  N10   C09  N08   113.31  3.000
 2D5  C11   N10  C09   128.68  3.000
 2D5  C11   N10  C06   125.05  3.000
 2D5  C09   N10  C06   106.22  3.000
 2D5  H111  C11  C16   111.57  3.000
 2D5  H111  C11  O12   110.56  3.000
 2D5  C16   C11  O12   106.78  3.000
 2D5  H111  C11  N10   107.31  3.000
 2D5  C16   C11  N10   111.67  3.000
 2D5  O12   C11  N10   108.97  3.000
 2D5  C13   O12  C11   111.38  3.000
 2D5  H131  C13  C18   109.08  3.000
 2D5  H131  C13  C14   109.61  3.000
 2D5  C18   C13  C14   113.78  3.000
 2D5  H131  C13  O12   108.77  3.000
 2D5  C18   C13  O12   110.39  3.000
 2D5  C14   C13  O12   105.07  3.000
 2D5  H141  C14  C16   109.12  3.000
 2D5  H141  C14  O15   111.45  3.000
 2D5  C16   C14  O15   113.99  3.000
 2D5  H141  C14  C13   110.00  3.000
 2D5  C16   C14  C13   101.75  3.000
 2D5  O15   C14  C13   110.09  3.000
 2D5  H151  O15  C14   108.84  3.000
 2D5  H161  C16  O17   111.93  3.000
 2D5  H161  C16  C14   112.59  3.000
 2D5  O17   C16  C14   111.16  3.000
 2D5  H161  C16  C11   112.09  3.000
 2D5  O17   C16  C11   107.52  3.000
 2D5  C14   C16  C11   100.95  3.000
 2D5  H171  O17  C16   107.86  3.000
 2D5  H182  C18  H181  107.82  3.000
 2D5  H182  C18  S19   110.21  3.000
 2D5  H181  C18  S19   109.23  3.000
 2D5  H182  C18  C13   111.21  3.000
 2D5  H181  C18  C13   108.20  3.000
 2D5  S19   C18  C13   110.11  3.000
 2D5  C20   S19  C18    99.86  3.000
 2D5  H202  C20  H201  108.04  3.000
 2D5  H202  C20  C21   110.56  3.000
 2D5  H201  C20  C21   110.58  3.000
 2D5  H202  C20  S19   109.21  3.000
 2D5  H201  C20  S19   109.20  3.000
 2D5  C21   C20  S19   109.22  3.000
 2D5  H212  C21  H211  107.25  3.000
 2D5  H212  C21  C22   109.48  3.000
 2D5  H211  C21  C22   109.49  3.000
 2D5  H212  C21  C20   109.84  3.000
 2D5  H211  C21  C20   109.52  3.000
 2D5  C22   C21  C20   111.17  3.000
 2D5  H222  C22  H221  107.06  3.000
 2D5  H222  C22  N23   110.49  3.000
 2D5  H221  C22  N23   109.19  3.000
 2D5  H222  C22  C21   109.93  3.000
 2D5  H221  C22  C21   110.04  3.000
 2D5  N23   C22  C21   110.08  3.000
 2D5  H231  N23  C24   118.68  3.000
 2D5  H231  N23  C22   117.97  3.000
 2D5  C24   N23  C22   123.22  3.000
 2D5  O35   C24  C25   121.23  3.000
 2D5  O35   C24  N23   123.18  3.000
 2D5  C25   C24  N23   115.56  3.000
 2D5  H251  C25  C34   108.68  3.000
 2D5  H251  C25  N26   107.45  3.000
 2D5  C34   C25  N26   112.18  3.000
 2D5  H251  C25  C24   109.64  3.000
 2D5  C34   C25  C24   109.73  3.000
 2D5  N26   C25  C24   109.11  3.000
 2D5  H261  N26  C27   109.64  3.000
 2D5  H261  N26  C25   109.00  3.000
 2D5  C27   N26  C25   111.21  3.000
 2D5  H272  C27  H271  105.82  3.000
 2D5  H272  C27  C28   108.53  3.000
 2D5  H271  C27  C28   109.96  3.000
 2D5  H272  C27  N26   108.68  3.000
 2D5  H271  C27  N26   108.38  3.000
 2D5  C28   C27  N26   115.06  3.000
 2D5  C33   C28  C29   119.41  3.000
 2D5  C33   C28  C27   120.52  3.000
 2D5  C29   C28  C27   120.05  3.000
 2D5  H291  C29  C30   119.64  3.000
 2D5  H291  C29  C28   119.29  3.000
 2D5  C30   C29  C28   121.07  3.000
 2D5  H301  C30  C31   120.27  3.000
 2D5  H301  C30  C29   120.15  3.000
 2D5  C31   C30  C29   119.57  3.000
 2D5  H311  C31  C32   120.04  3.000
 2D5  H311  C31  C30   120.32  3.000
 2D5  C32   C31  C30   119.64  3.000
 2D5  H321  C32  C33   119.17  3.000
 2D5  H321  C32  C31   119.72  3.000
 2D5  C33   C32  C31   121.11  3.000
 2D5  C34   C33  C32   120.07  3.000
 2D5  C34   C33  C28   120.73  3.000
 2D5  C32   C33  C28   119.20  3.000
 2D5  H342  C34  H341  106.37  3.000
 2D5  H342  C34  C33   109.46  3.000
 2D5  H341  C34  C33   110.04  3.000
 2D5  H342  C34  C25   108.88  3.000
 2D5  H341  C34  C25   110.49  3.000
 2D5  C33   C34  C25   111.46  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
 2D5  CONST_01  N05   C04  N03  C02     0.00   0.0  0
 2D5  CONST_02  N05   C06  C07  C02     0.00   0.0  0
 2D5  CONST_03  N10   C06  C07  C02   180.00   0.0  0
 2D5  CONST_04  C09   N08  C07  C02   180.00   0.0  0
 2D5  CONST_05  C06   C07  C02  N03     0.00   0.0  0
 2D5  CONST_06  N08   C07  C02  N03   180.00   0.0  0
 2D5  CONST_07  C06   N05  C04  N03     0.00   0.0  0
 2D5  CONST_08  C07   C02  N03  C04     0.00   0.0  0
 2D5  CONST_09  C07   C06  N05  C04     0.00   0.0  0
 2D5  CONST_10  N10   C06  N05  C04   180.00   0.0  0
 2D5  CONST_11  N08   C07  C06  N05   180.00   0.0  0
 2D5  CONST_12  C09   N10  C06  N05   180.00   0.0  0
 2D5  CONST_13  C09   N08  C07  C06     0.00   0.0  0
 2D5  CONST_14  N08   C09  N10  C06     0.00   0.0  0
 2D5  CONST_15  C09   N10  C06  C07     0.00   0.0  0
 2D5  CONST_16  N10   C09  N08  C07     0.00   0.0  0
 2D5  CONST_17  N10   C06  C07  N08     0.00   0.0  0
 2D5  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 2D5  CONST_19  C31   C32  C33  C28     0.00   0.0  0
 2D5  CONST_20  C32   C33  C28  C29     0.00   0.0  0
 2D5  CONST_21  C32   C31  C30  C29     0.00   0.0  0
 2D5  CONST_22  C33   C28  C29  C30     0.00   0.0  0
 2D5  CONST_23  C33   C32  C31  C30     0.00   0.0  0
 2D5  CONST_24  C11   N10  C06  N05     0.00   0.0  0
 2D5  CONST_25  C11   N10  C06  C07   180.00   0.0  0
 2D5  CONST_26  C11   N10  C09  N08   180.00   0.0  0
 2D5  CONST_27  C04   N03  C02  N01   180.00   0.0  0
 2D5  CONST_28  C06   C07  C02  N01   180.00   0.0  0
 2D5  CONST_29  N08   C07  C02  N01     0.00   0.0  0
 2D5  CONST_30  H041  C04  N03  C02   180.00   0.0  0
 2D5  CONST_31  H091  C09  N10  C06   180.00   0.0  0
 2D5  CONST_32  H291  C29  C28  C27     0.00   0.0  0
 2D5  CONST_33  H301  C30  C29  C28   180.00   0.0  0
 2D5  CONST_34  H321  C32  C33  C28   180.00   0.0  0
 2D5  CONST_35  H311  C31  C30  C29   180.00   0.0  0
 2D5  CONST_36  H011  N01  C02  N03     0.00   0.0  0
 2D5  CONST_37  H012  N01  C02  N03   180.00   0.0  0
 2D5  CONST_38  C25   C24  N23  C22   180.00   0.0  0
 2D5  CONST_39  H231  N23  C24  C25     0.00   0.0  0
 2D5  CONST_40  O35   C24  N23  C22     0.00   0.0  0
 2D5  Var_01    C28   C27  N26  C25    45.47  30.0  1
 2D5  Var_02    C28   C33  C34  C25   -17.60  30.0  1
 2D5  Var_03    C29   C28  C27  N26   166.17  30.0  1
 2D5  Var_04    C21   C20  S19  C18  -178.33  30.0  3
 2D5  Var_05    C22   C21  C20  S19  -178.26  30.0  3
 2D5  Var_06    N23   C22  C21  C20   179.90  30.0  3
 2D5  Var_07    C24   N23  C22  C21   167.46  30.0  3
 2D5  Var_08    H181  C18  S19  C20    50.27  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
 2D5  chir_01  C11  N10  O12  C16  positiv
 2D5  chir_02  C13  O12  C14  C18  negativ
 2D5  chir_03  C14  O15  C13  C16  positiv
 2D5  chir_04  C16  O17  C14  C11  positiv
 2D5  chir_05  C25  C24  N26  C34  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
 2D5  plan-1  N01   0.020
 2D5  plan-1  C02   0.020
 2D5  plan-1  N03   0.020
 2D5  plan-1  C04   0.020
 2D5  plan-1  N05   0.020
 2D5  plan-1  C06   0.020
 2D5  plan-1  C07   0.020
 2D5  plan-1  N08   0.020
 2D5  plan-1  C09   0.020
 2D5  plan-1  N10   0.020
 2D5  plan-1  C11   0.020
 2D5  plan-1  H041  0.020
 2D5  plan-1  H091  0.020
 2D5  plan-2  C27   0.020
 2D5  plan-2  C28   0.020
 2D5  plan-2  C29   0.020
 2D5  plan-2  C30   0.020
 2D5  plan-2  C31   0.020
 2D5  plan-2  C32   0.020
 2D5  plan-2  C33   0.020
 2D5  plan-2  C34   0.020
 2D5  plan-2  H291  0.020
 2D5  plan-2  H301  0.020
 2D5  plan-2  H311  0.020
 2D5  plan-2  H321  0.020
 2D5  plan-3  C22   0.020
 2D5  plan-3  N23   0.020
 2D5  plan-3  C24   0.020
 2D5  plan-3  C25   0.020
 2D5  plan-3  O35   0.020
 2D5  plan-3  H231  0.020
 2D5  plan-4  N01   0.020
 2D5  plan-4  C02   0.020
 2D5  plan-4  H011  0.020
 2D5  plan-4  H012  0.020

