# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:04:12 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
#
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
 RC8  RC8  (2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol  ligand  61  32  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RC8
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
 RC8  C2    C  CR6   0   0.581   2.8115   0.5341  -0.2171
 RC8  C4    C  CR56  0   0.492   3.1989  -1.6394  -0.3136
 RC8  C5    C  CR56  0  -0.056   2.0977  -1.8706  -1.1250
 RC8  C6    C  CR6   0   0.525   1.3401  -0.7335  -1.4656
 RC8  C8    C  CR15  0   0.087   2.9901  -3.7569  -0.8154
 RC8  C10   C  CH3   0  -0.656   5.9968  -3.8861  -0.1688
 RC8  C12   C  CH1   0  -0.100   2.3709   2.9664   0.0545
 RC8  C15   C  CH2   0  -0.159   1.2800   3.0716   1.1125
 RC8  C13   C  CH2   0  -0.437   3.2902   4.1873   0.0386
 RC8  N2    N  NH1   0  -0.657   3.1649   1.7672   0.2113
 RC8  N1    N  N     0  -0.543   1.7195   0.4489  -0.9929
 RC8  N9    N  NR5   0  -0.500   3.7675  -2.8633  -0.1265
 RC8  N7    N  N     0  -0.455   1.9837  -3.2053  -1.4269
 RC8  N3    N  N     0  -0.529   3.6025  -0.4705   0.1705
 RC8  N6    N  NH1   0  -0.650   0.2597  -0.8243  -2.2557
 RC8  CA'   C  CH2   0  -0.384  -0.6037   0.2772  -2.6092
 RC8  C1'   C  CR6   0   0.110  -1.8702   0.3192  -1.7911
 RC8  C6'   C  CR16  0  -0.298  -3.1155   0.2114  -2.3987
 RC8  C5'   C  CR16  0  -0.269  -4.2823   0.2400  -1.6494
 RC8  C4'   C  CR6   0   0.063  -4.2359   0.3674  -0.2622
 RC8  C3'   C  CR16  0  -0.306  -2.9835   0.4839   0.3460
 RC8  C2'   C  CR16  0  -0.282  -1.8220   0.4604  -0.4058
 RC8  C1B   C  CR6   0   0.228  -5.4864   0.3793   0.5279
 RC8  N1B   N  N     0  -0.429  -6.6046   0.6980  -0.1243
 RC8  C5B   C  CR16  0  -0.074  -7.7523   0.7154   0.5374
 RC8  C4B   C  CR16  0  -0.327  -7.8620   0.4200   1.8880
 RC8  C3B   C  CR16  0  -0.150  -6.7044   0.0803   2.5709
 RC8  C2B   C  CR16  0  -0.341  -5.5017   0.0546   1.8855
 RC8  H8    H  HCR5  0   0.284   3.2207  -4.8120  -0.8311
 RC8  H9    H  HCH1  0   0.266   5.3559  -2.1796   0.9504
 RC8  H10   H  HCH3  0   0.245   6.2432  -3.3283  -1.0721
 RC8  H10A  H  HCH3  0   0.245   6.9110  -4.0136   0.4102
 RC8  H10B  H  HCH3  0   0.228   5.6517  -4.8791  -0.4612
 RC8  H12   H  HCH1  0   0.248   1.8621   2.9056  -0.9102
 RC8  H14   H  HCH3  0   0.218   3.7388   4.1527  -2.0837
 RC8  H14A  H  HCH3  0   0.229   4.8817   5.0867  -1.1230
 RC8  H14B  H  HCH3  0   0.222   4.9362   3.3271  -1.0905
 RC8  HO1   H  HOH1  0   0.456   1.1737   3.1524   3.0462
 RC8  H15   H  HCH2  0   0.195   0.6676   3.9581   0.8978
 RC8  H15A  H  HCH2  0   0.209   0.6202   2.1996   1.0248
 RC8  H13   H  HCH2  0   0.228   2.6624   5.0808  -0.0092
 RC8  H13A  H  HCH2  0   0.224   3.8385   4.2514   0.9826
 RC8  HN2   H  HNH1  0   0.379   3.9041   1.7878   0.8955
 RC8  H11   H  HCH3  0   0.228   4.1811  -4.9050   1.6943
 RC8  H11A  H  HCH3  0   0.240   5.4750  -4.0669   2.5474
 RC8  H11B  H  HCH3  0   0.242   3.8513  -3.3764   2.5212
 RC8  HN6   H  HNH1  0   0.400  -0.0280  -1.7484  -2.5346
 RC8  HA'   H  HCH2  0   0.274  -0.0402   1.2009  -2.4842
 RC8  HA'A  H  HCH2  0   0.269  -0.8552   0.1936  -3.6678
 RC8  H6'   H  HCR6  0   0.254  -3.1792   0.0997  -3.4749
 RC8  H5'   H  HCR6  0   0.251  -5.2389   0.1490  -2.1460
 RC8  H3'   H  HCR6  0   0.252  -2.9018   0.6155   1.4173
 RC8  H2'   H  HCR6  0   0.263  -0.8662   0.5653   0.0929
 RC8  H5B   H  HCR6  0   0.262  -8.6337   0.9806  -0.0362
 RC8  H4B   H  HCR6  0   0.271  -8.8237   0.4504   2.3810
 RC8  H3B   H  HCR6  0   0.275  -6.7362  -0.1687   3.6235
 RC8  H2B   H  HCR6  0   0.269  -4.5946  -0.2299   2.4003
 RC8  C9    C  CH1   0  -0.132   4.9568  -3.1546   0.6673
 RC8  C14   C  CH3   0  -0.659   4.2669   4.1864  -1.1289
 RC8  O1    O  OH1   0  -0.673   1.8740   3.1417   2.3884
 RC8  C11   C  CH3   0  -0.645   4.5884  -3.9204   1.9306

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
 RC8  N2   C2    single    1.352  0.020  1.352
 RC8  N3   C2    aromatic  1.336  0.020  1.336
 RC8  C2   N1    aromatic  1.342  0.020  1.342
 RC8  N3   C4    aromatic  1.328  0.020  1.328
 RC8  N9   C4    aromatic  1.362  0.020  1.362
 RC8  C4   C5    aromatic  1.387  0.020  1.387
 RC8  C5   C6    aromatic  1.408  0.020  1.408
 RC8  C5   N7    aromatic  1.373  0.020  1.373
 RC8  N1   C6    aromatic  1.329  0.020  1.329
 RC8  C6   N6    single    1.342  0.020  1.342
 RC8  N9   C8    aromatic  1.370  0.020  1.370
 RC8  C8   N7    aromatic  1.300  0.020  1.300
 RC8  C8   H8    single    0.930  0.020  1.080
 RC8  C10  C9    single    1.522  0.020  1.522
 RC8  C9   N9    single    1.459  0.020  1.459
 RC8  C9   C11   single    1.522  0.020  1.522
 RC8  C9   H9    single    0.970  0.020  1.090
 RC8  C10  H10   single    0.970  0.020  1.090
 RC8  C10  H10A  single    0.970  0.020  1.090
 RC8  C10  H10B  single    0.970  0.020  1.090
 RC8  C13  C12   single    1.528  0.020  1.528
 RC8  C12  C15   single    1.523  0.020  1.523
 RC8  C12  N2    single    1.447  0.020  1.447
 RC8  C12  H12   single    0.970  0.020  1.090
 RC8  C14  C13   single    1.522  0.020  1.522
 RC8  C14  H14   single    0.970  0.020  1.090
 RC8  C14  H14A  single    0.970  0.020  1.090
 RC8  C14  H14B  single    0.970  0.020  1.090
 RC8  C15  O1    single    1.409  0.020  1.409
 RC8  O1   HO1   single    0.850  0.020  0.980
 RC8  C15  H15   single    0.970  0.020  1.090
 RC8  C15  H15A  single    0.970  0.020  1.090
 RC8  C13  H13   single    0.970  0.020  1.090
 RC8  C13  H13A  single    0.970  0.020  1.090
 RC8  N2   HN2   single    0.860  0.020  1.020
 RC8  C11  H11   single    0.970  0.020  1.090
 RC8  C11  H11A  single    0.970  0.020  1.090
 RC8  C11  H11B  single    0.970  0.020  1.090
 RC8  CA'  N6    single    1.443  0.020  1.443
 RC8  N6   HN6   single    0.860  0.020  1.020
 RC8  CA'  C1'   single    1.508  0.020  1.508
 RC8  CA'  HA'   single    0.970  0.020  1.090
 RC8  CA'  HA'A  single    0.970  0.020  1.090
 RC8  C6'  C1'   aromatic  1.390  0.020  1.390
 RC8  C1'  C2'   aromatic  1.393  0.020  1.393
 RC8  C6'  C5'   aromatic  1.387  0.020  1.387
 RC8  C6'  H6'   single    0.930  0.020  1.080
 RC8  C5'  C4'   aromatic  1.394  0.020  1.394
 RC8  C5'  H5'   single    0.930  0.020  1.080
 RC8  C4'  C3'   aromatic  1.397  0.020  1.397
 RC8  C4'  C1B   single    1.479  0.020  1.479
 RC8  C2'  C3'   aromatic  1.384  0.020  1.384
 RC8  C3'  H3'   single    0.930  0.020  1.080
 RC8  C2'  H2'   single    0.930  0.020  1.080
 RC8  C2B  C1B   aromatic  1.396  0.020  1.396
 RC8  C1B  N1B   aromatic  1.333  0.020  1.333
 RC8  N1B  C5B   aromatic  1.325  0.020  1.325
 RC8  C4B  C5B   aromatic  1.387  0.020  1.387
 RC8  C5B  H5B   single    0.930  0.020  1.080
 RC8  C3B  C4B   aromatic  1.386  0.020  1.386
 RC8  C4B  H4B   single    0.930  0.020  1.080
 RC8  C2B  C3B   aromatic  1.385  0.020  1.385
 RC8  C3B  H3B   single    0.930  0.020  1.080
 RC8  C2B  H2B   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
 RC8  N3    C2   N1    126.98  3.000
 RC8  N1    C2   N2    116.97  3.000
 RC8  N3    C2   N2    116.04  3.000
 RC8  N3    C4   N9    127.86  3.000
 RC8  N9    C4   C5    105.18  3.000
 RC8  N3    C4   C5    126.95  3.000
 RC8  N7    C5   C6    133.40  3.000
 RC8  N7    C5   C4    110.88  3.000
 RC8  C6    C5   C4    115.72  3.000
 RC8  N6    C6   N1    119.98  3.000
 RC8  N6    C6   C5    121.40  3.000
 RC8  N1    C6   C5    118.61  3.000
 RC8  H8    C8   N7    124.94  3.000
 RC8  H8    C8   N9    121.55  3.000
 RC8  N7    C8   N9    113.50  3.000
 RC8  H10B  C10  H10A  107.53  3.000
 RC8  H10B  C10  H10   108.37  3.000
 RC8  H10A  C10  H10   108.10  3.000
 RC8  H10B  C10  C9    111.62  3.000
 RC8  H10A  C10  C9    109.74  3.000
 RC8  H10   C10  C9    111.34  3.000
 RC8  H12   C12  N2    107.77  3.000
 RC8  H12   C12  C13   108.38  3.000
 RC8  N2    C12  C13   109.46  3.000
 RC8  H12   C12  C15   106.48  3.000
 RC8  N2    C12  C15   112.02  3.000
 RC8  C13   C12  C15   112.51  3.000
 RC8  H15A  C15  H15   106.89  3.000
 RC8  H15A  C15  O1    111.44  3.000
 RC8  H15   C15  O1    111.83  3.000
 RC8  H15A  C15  C12   108.68  3.000
 RC8  H15   C15  C12   108.61  3.000
 RC8  O1    C15  C12   109.29  3.000
 RC8  H13A  C13  H13   106.13  3.000
 RC8  H13A  C13  C14   109.90  3.000
 RC8  H13   C13  C14   109.61  3.000
 RC8  H13A  C13  C12   109.84  3.000
 RC8  H13   C13  C12   107.94  3.000
 RC8  C14   C13  C12   113.17  3.000
 RC8  HN2   N2   C12   117.34  3.000
 RC8  HN2   N2   C2    115.19  3.000
 RC8  C12   N2   C2    125.32  3.000
 RC8  C6    N1   C2    119.64  3.000
 RC8  C9    N9   C8    127.28  3.000
 RC8  C9    N9   C4    126.46  3.000
 RC8  C8    N9   C4    106.26  3.000
 RC8  C8    N7   C5    104.17  3.000
 RC8  C4    N3   C2    112.10  3.000
 RC8  HN6   N6   CA'   117.48  3.000
 RC8  HN6   N6   C6    117.07  3.000
 RC8  CA'   N6   C6    125.05  3.000
 RC8  HA'A  CA'  HA'   107.19  3.000
 RC8  HA'A  CA'  C1'   109.56  3.000
 RC8  HA'   CA'  C1'   110.39  3.000
 RC8  HA'A  CA'  N6    108.48  3.000
 RC8  HA'   CA'  N6    108.04  3.000
 RC8  C1'   CA'  N6    112.99  3.000
 RC8  C2'   C1'  C6'   118.26  3.000
 RC8  C2'   C1'  CA'   120.87  3.000
 RC8  C6'   C1'  CA'   120.87  3.000
 RC8  H6'   C6'  C5'   119.29  3.000
 RC8  H6'   C6'  C1'   119.65  3.000
 RC8  C5'   C6'  C1'   121.06  3.000
 RC8  H5'   C5'  C4'   119.61  3.000
 RC8  H5'   C5'  C6'   119.61  3.000
 RC8  C4'   C5'  C6'   120.77  3.000
 RC8  C1B   C4'  C3'   121.64  3.000
 RC8  C1B   C4'  C5'   120.27  3.000
 RC8  C3'   C4'  C5'   118.08  3.000
 RC8  H3'   C3'  C2'   118.45  3.000
 RC8  H3'   C3'  C4'   120.57  3.000
 RC8  C2'   C3'  C4'   120.96  3.000
 RC8  H2'   C2'  C3'   119.27  3.000
 RC8  H2'   C2'  C1'   119.87  3.000
 RC8  C3'   C2'  C1'   120.86  3.000
 RC8  C2B   C1B  N1B   121.48  3.000
 RC8  N1B   C1B  C4'   116.73  3.000
 RC8  C2B   C1B  C4'   121.79  3.000
 RC8  C5B   N1B  C1B   119.04  3.000
 RC8  H5B   C5B  C4B   120.19  3.000
 RC8  H5B   C5B  N1B   116.30  3.000
 RC8  C4B   C5B  N1B   123.51  3.000
 RC8  H4B   C4B  C3B   121.67  3.000
 RC8  H4B   C4B  C5B   120.56  3.000
 RC8  C3B   C4B  C5B   117.77  3.000
 RC8  H3B   C3B  C2B   120.19  3.000
 RC8  H3B   C3B  C4B   120.73  3.000
 RC8  C2B   C3B  C4B   119.08  3.000
 RC8  H2B   C2B  C3B   119.86  3.000
 RC8  H2B   C2B  C1B   121.00  3.000
 RC8  C3B   C2B  C1B   119.12  3.000
 RC8  H9    C9   C11   108.83  3.000
 RC8  H9    C9   N9    105.13  3.000
 RC8  C11   C9   N9    110.76  3.000
 RC8  H9    C9   C10   108.79  3.000
 RC8  C11   C9   C10   112.30  3.000
 RC8  N9    C9   C10   110.74  3.000
 RC8  H14B  C14  H14A  107.73  3.000
 RC8  H14B  C14  H14   107.67  3.000
 RC8  H14A  C14  H14   107.64  3.000
 RC8  H14B  C14  C13   111.56  3.000
 RC8  H14A  C14  C13   110.93  3.000
 RC8  H14   C14  C13   111.13  3.000
 RC8  HO1   O1   C15   108.25  3.000
 RC8  H11B  C11  H11A  108.08  3.000
 RC8  H11B  C11  H11   108.37  3.000
 RC8  H11A  C11  H11   107.75  3.000
 RC8  H11B  C11  C9    111.24  3.000
 RC8  H11A  C11  C9    109.90  3.000
 RC8  H11   C11  C9    111.38  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
 RC8  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 RC8  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 RC8  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 RC8  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 RC8  CONST_05  N7   C8   N9   C4      0.00   0.0  0
 RC8  CONST_06  N1   C6   C5   C4      0.00   0.0  0
 RC8  CONST_07  C8   N7   C5   C4      0.00   0.0  0
 RC8  CONST_08  C8   N9   C4   C5      0.00   0.0  0
 RC8  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 RC8  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 RC8  CONST_11  N9   C4   C5   C6    180.00   0.0  0
 RC8  CONST_12  C8   N7   C5   C6    180.00   0.0  0
 RC8  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 RC8  CONST_14  N3   C4   N9   C8    180.00   0.0  0
 RC8  CONST_15  N7   C5   C6   N1    180.00   0.0  0
 RC8  CONST_16  N7   C5   C4   N9      0.00   0.0  0
 RC8  CONST_17  N3   C4   C5   N7    180.00   0.0  0
 RC8  CONST_18  C4'  C5'  C6'  C1'     0.00   0.0  0
 RC8  CONST_19  C4'  C3'  C2'  C1'     0.00   0.0  0
 RC8  CONST_20  C3'  C2'  C1'  C6'     0.00   0.0  0
 RC8  CONST_21  C3'  C4'  C5'  C6'     0.00   0.0  0
 RC8  CONST_22  C1B  C4'  C5'  C6'   180.00   0.0  0
 RC8  CONST_23  C2'  C1'  C6'  C5'     0.00   0.0  0
 RC8  CONST_24  C2'  C3'  C4'  C5'     0.00   0.0  0
 RC8  CONST_27  C3B  C2B  C1B  C4'   180.00   0.0  0
 RC8  CONST_28  C5B  N1B  C1B  C4'   180.00   0.0  0
 RC8  CONST_31  C1B  C4'  C3'  C2'   180.00   0.0  0
 RC8  CONST_32  C4B  C3B  C2B  C1B     0.00   0.0  0
 RC8  CONST_33  C4B  C5B  N1B  C1B     0.00   0.0  0
 RC8  CONST_34  C3B  C2B  C1B  N1B     0.00   0.0  0
 RC8  CONST_35  C3B  C4B  C5B  N1B     0.00   0.0  0
 RC8  CONST_36  C2B  C1B  N1B  C5B     0.00   0.0  0
 RC8  CONST_37  C2B  C3B  C4B  C5B     0.00   0.0  0
 RC8  CONST_38  N6   C6   N1   C2    180.00   0.0  0
 RC8  CONST_39  N2   C2   N3   C4    180.00   0.0  0
 RC8  CONST_40  N6   C6   C5   C4    180.00   0.0  0
 RC8  CONST_41  C9   N9   C4   C5    180.00   0.0  0
 RC8  CONST_42  N2   C2   N1   C6    180.00   0.0  0
 RC8  CONST_43  N3   C4   N9   C9      0.00   0.0  0
 RC8  CONST_44  N7   C8   N9   C9    180.00   0.0  0
 RC8  CONST_45  N6   C6   C5   N7      0.00   0.0  0
 RC8  CONST_46  C5'  C6'  C1'  CA'   180.00   0.0  0
 RC8  CONST_47  C3'  C2'  C1'  CA'   180.00   0.0  0
 RC8  CONST_48  H8   C8   N9   C4    180.00   0.0  0
 RC8  CONST_49  H5'  C5'  C6'  C1'   180.00   0.0  0
 RC8  CONST_50  H3'  C3'  C2'  C1'   180.00   0.0  0
 RC8  CONST_51  H2'  C2'  C1'  C6'   180.00   0.0  0
 RC8  CONST_52  H6'  C6'  C5'  C4'   180.00   0.0  0
 RC8  CONST_53  H2B  C2B  C1B  C4'     0.00   0.0  0
 RC8  CONST_54  H3B  C3B  C2B  C1B   180.00   0.0  0
 RC8  CONST_55  H5B  C5B  N1B  C1B   180.00   0.0  0
 RC8  CONST_56  H4B  C4B  C5B  N1B   180.00   0.0  0
 RC8  CONST_57  CA'  N6   C6   C5    180.00   0.0  0
 RC8  CONST_58  N3   C2   N2   C12   180.00   0.0  0
 RC8  CONST_59  N1   C2   N2   C12     0.00   0.0  0
 RC8  CONST_60  CA'  N6   C6   N1      0.00   0.0  0
 RC8  CONST_61  HN6  N6   C6   C5      0.00   0.0  0
 RC8  CONST_62  HN2  N2   C2   N1    180.00   0.0  0
 RC8  Var_01    C10  C9   N9   C4   -124.97  30.0  2
 RC8  Var_02    C1'  CA'  N6   C6    -99.98  30.0  1
 RC8  Var_03    C6'  C1'  CA'  N6   -119.03  30.0  2
 RC8  Var_04    H10  C10  C9   N9     55.16  30.0  3
 RC8  Var_05    H11  C11  C9   N9     64.78  30.0  3
 RC8  Var_06    H14  C14  C13  C12    58.48  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
 RC8  chir_01  C12  C13  C15  N2  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
 RC8  plan-1  CA'  0.020
 RC8  plan-1  C1'  0.020
 RC8  plan-1  C6'  0.020
 RC8  plan-1  C5'  0.020
 RC8  plan-1  C4'  0.020
 RC8  plan-1  C3'  0.020
 RC8  plan-1  C2'  0.020
 RC8  plan-1  C1B  0.020
 RC8  plan-1  H6'  0.020
 RC8  plan-1  H5'  0.020
 RC8  plan-1  H3'  0.020
 RC8  plan-1  H2'  0.020
 RC8  plan-2  C4'  0.020
 RC8  plan-2  C1B  0.020
 RC8  plan-2  N1B  0.020
 RC8  plan-2  C5B  0.020
 RC8  plan-2  C4B  0.020
 RC8  plan-2  C3B  0.020
 RC8  plan-2  C2B  0.020
 RC8  plan-2  H5B  0.020
 RC8  plan-2  H4B  0.020
 RC8  plan-2  H3B  0.020
 RC8  plan-2  H2B  0.020
 RC8  plan-3  C2   0.020
 RC8  plan-3  C4   0.020
 RC8  plan-3  C5   0.020
 RC8  plan-3  C6   0.020
 RC8  plan-3  C8   0.020
 RC8  plan-3  N2   0.020
 RC8  plan-3  N1   0.020
 RC8  plan-3  N9   0.020
 RC8  plan-3  N7   0.020
 RC8  plan-3  N3   0.020
 RC8  plan-3  N6   0.020
 RC8  plan-3  H8   0.020
 RC8  plan-3  C9   0.020
 RC8  plan-4  C2   0.020
 RC8  plan-4  C12  0.020
 RC8  plan-4  N2   0.020
 RC8  plan-4  HN2  0.020
 RC8  plan-5  C6   0.020
 RC8  plan-5  N6   0.020
 RC8  plan-5  CA'  0.020
 RC8  plan-5  HN6  0.020

