# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 02:36:46 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2R)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
#
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
 C8J  C8J  '(2R)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name)'  ligand  69  38  .  2021-08-07  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C8J
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
 C8J  C4   C  CR56   0   0.492  -3.9215  -0.6084   0.3677
 C8J  C14  C  C      0   0.488   5.3586  -5.0195   0.3621
 C8J  C5   C  CR56   0  -0.006  -4.2975   0.5455   1.0359
 C8J  C6   C  CR6    0   0.459  -5.2255   0.3892   2.0808
 C8J  C11  C  CR16   0  -0.304   6.6396  -2.8628   0.7497
 C8J  C7   C  CR6    0   0.148   4.2353  -1.4321   0.6825
 C8J  C8   C  CR15   0   0.124  -2.9096   1.1568  -0.4294
 C8J  C9   C  CR16   0  -0.305   5.4492  -0.7758   0.8754
 C8J  C10  C  CR16   0  -0.226   6.6413  -1.4844   0.9057
 C8J  C12  C  CR6    0  -0.017   5.4358  -3.5373   0.5581
 C8J  C13  C  CR16   0  -0.336   4.2484  -2.8117   0.5137
 C8J  N1   N  N      0  -0.473  -5.6687  -0.8451   2.3441
 C8J  C3   C  CH2    0  -0.520   2.9474  -0.6663   0.5925
 C8J  N3   N  N      0  -0.457  -4.3520  -1.8416   0.6183
 C8J  N    N  NH2    0  -0.800  -1.4459   4.2528   1.7607
 C8J  CA   C  CH1    0  -0.212  -0.6330   4.8699   0.7255
 C8J  C    C  C      0   0.403  -0.2127   6.2998   1.1268
 C8J  O    O  O      0  -0.609  -0.2406   6.5899   2.3384
 C8J  CB   C  CH2    0  -0.421   0.6348   4.0887   0.3376
 C8J  CG   C  CH2    0  -0.263   1.6361   1.9729  -0.6116
 C8J  ND   N  NT     0  -0.418   1.4464   0.5679  -0.9295
 C8J  CE   C  CH2    0  -0.286   2.6815  -0.1880  -0.8369
 C8J  C1   C  CH2    0  -0.453   0.3648   2.6715  -0.1484
 C8J  C1'  C  CH1    0   0.211  -2.2518  -1.0483  -1.4485
 C8J  C2   C  CR16   0   0.046  -5.2188  -1.8637   1.6163
 C8J  C2'  C  CH1    0  -0.059  -2.2227  -0.6049  -2.9100
 C8J  C3'  C  CH1    0  -0.023  -0.8928  -1.2091  -3.3698
 C8J  C4'  C  CH1    0  -0.013  -0.0259  -0.9935  -2.1356
 C8J  C5'  C  CH2    0  -0.294   0.7221   0.3342  -2.1598
 C8J  N16  N  NH2    0  -0.814   6.3900  -5.7373   0.8308
 C8J  N6   N  NH2    0  -0.815  -5.6813   1.4172   2.7994
 C8J  N7   N  N      0  -0.448  -3.6499   1.6402   0.5212
 C8J  N9   N  NR5    0  -0.543  -3.0306  -0.1978  -0.5850
 C8J  O15  O  O      0  -0.483   4.3998  -5.5322  -0.2005
 C8J  O2'  O  OH1    0  -0.654  -3.3530  -1.0852  -3.5742
 C8J  O3'  O  OH1    0  -0.670  -1.0242  -2.5891  -3.5974
 C8J  O4'  O  O2     0  -0.480  -0.9193  -1.0477  -1.0199
 C8J  H2   H  HCR5   0   0.285  -2.2531   1.7443  -1.0512
 C8J  H3   H  HCR6   0   0.254   5.4619   0.3006   1.0016
 C8J  H4   H  HCR6   0   0.262   7.5775  -0.9613   1.0499
 C8J  H5   H  HCR6   0   0.251   3.3133  -3.3353   0.3554
 C8J  H6   H  HCH2   0   0.246   2.1105  -1.2943   0.9049
 C8J  H7   H  HCH2   0   0.247   2.9712   0.1889   1.2726
 C8J  H8   H  HNH2   0   0.337  -1.7418   3.3268   1.4769
 C8J  H9   H  HNH2   0   0.324  -0.8935   4.1401   2.6017
 C8J  H11  H  HCH1   0   0.203  -1.2574   4.9424  -0.1736
 C8J  H12  H  HCH2   0   0.212   1.1584   4.6434  -0.4465
 C8J  H13  H  HCH2   0   0.207   1.3120   4.0560   1.2004
 C8J  H14  H  HCH2   0   0.227   2.3635   2.0337   0.2026
 C8J  H15  H  HCH2   0   0.196   2.0798   2.5300  -1.4544
 C8J  H17  H  HCH2   0   0.218   3.5435   0.3904  -1.2049
 C8J  H18  H  HCH2   0   0.240   2.6261  -1.0676  -1.4830
 C8J  H20  H  HCH2   0   0.213  -0.0889   2.0692   0.6436
 C8J  H21  H  HCH2   0   0.212  -0.3626   2.7200  -0.9659
 C8J  H22  H  HCH1   0   0.258  -2.6984  -2.0456  -1.3691
 C8J  H23  H  HCR6   0   0.253  -5.6180  -2.8371   1.8804
 C8J  H24  H  HCH1   0   0.251  -2.1528   0.4879  -2.9768
 C8J  H25  H  HCH1   0   0.249  -0.4898  -0.6890  -4.2487
 C8J  H26  H  HCH1   0   0.251   0.6893  -1.8167  -2.0380
 C8J  H27  H  HCH2   0   0.233   0.0056   1.1453  -2.3094
 C8J  H28  H  HCH2   0   0.221   1.3765   0.3438  -3.0466
 C8J  H29  H  HNH2   0   0.413   7.1106  -5.3409   1.4077
 C8J  H30  H  HNH2   0   0.405   6.3816  -6.7400   0.7375
 C8J  H31  H  HNH2   0   0.409  -5.2909   2.3361   2.6847
 C8J  H32  H  HNH2   0   0.404  -6.2659   1.2505   3.6003
 C8J  H33  H  HOH1   0   0.470  -3.4806  -0.5746  -4.3799
 C8J  H34  H  HOH1   0   0.449  -1.8124  -2.7273  -4.1356
 C8J  OXT  O  OC    -1  -0.626   0.1652   7.0413   0.1953
 C8J  H1   H  HCR6   0   0.257   7.5846  -3.3914   0.7576

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
 C8J  N6   C6   single    1.335  0.020  1.335
 C8J  N7   C8   aromatic  1.298  0.020  1.298
 C8J  N7   C5   aromatic  1.372  0.020  1.372
 C8J  C8   N9   aromatic  1.369  0.020  1.369
 C8J  C6   C5   aromatic  1.406  0.020  1.406
 C8J  C6   N1   aromatic  1.338  0.020  1.338
 C8J  C5   C4   aromatic  1.385  0.020  1.385
 C8J  N1   C2   aromatic  1.330  0.020  1.330
 C8J  N9   C4   aromatic  1.367  0.020  1.367
 C8J  N9   C1'  single    1.441  0.020  1.441
 C8J  C4   N3   aromatic  1.330  0.020  1.330
 C8J  O2'  C2'  single    1.396  0.020  1.396
 C8J  C2'  C1'  single    1.528  0.020  1.528
 C8J  C2'  C3'  single    1.531  0.020  1.531
 C8J  C2   N3   aromatic  1.322  0.020  1.322
 C8J  C1'  O4'  single    1.400  0.020  1.400
 C8J  O15  C14  double    1.224  0.020  1.224
 C8J  O4'  C4'  single    1.430  0.020  1.430
 C8J  C3'  C4'  single    1.524  0.020  1.524
 C8J  C3'  O3'  single    1.405  0.020  1.405
 C8J  N16  C14  single    1.341  0.020  1.341
 C8J  C14  C12  single    1.497  0.020  1.497
 C8J  C5'  C4'  single    1.524  0.020  1.524
 C8J  C5'  ND   single    1.447  0.020  1.447
 C8J  C12  C13  aromatic  1.392  0.020  1.392
 C8J  C12  C11  aromatic  1.393  0.020  1.393
 C8J  CE   ND   single    1.451  0.020  1.451
 C8J  CE   C3   single    1.531  0.020  1.531
 C8J  C13  C7   aromatic  1.390  0.020  1.390
 C8J  ND   CG   single    1.453  0.020  1.453
 C8J  C11  C10  aromatic  1.387  0.020  1.387
 C8J  C7   C3   single    1.501  0.020  1.501
 C8J  C7   C9   aromatic  1.393  0.020  1.393
 C8J  C10  C9   aromatic  1.387  0.020  1.387
 C8J  CG   C1   single    1.523  0.020  1.523
 C8J  C1   CB   single    1.522  0.020  1.522
 C8J  CB   CA   single    1.539  0.020  1.539
 C8J  CA   N    single    1.454  0.020  1.454
 C8J  CA   C    single    1.543  0.020  1.543
 C8J  O    C    deloc     1.246  0.020  1.246
 C8J  C    OXT  deloc     1.249  0.020  1.249
 C8J  C11  H1   single    0.930  0.020  1.080
 C8J  C8   H2   single    0.930  0.020  1.080
 C8J  C9   H3   single    0.930  0.020  1.080
 C8J  C10  H4   single    0.930  0.020  1.080
 C8J  C13  H5   single    0.930  0.020  1.080
 C8J  C3   H6   single    0.970  0.020  1.090
 C8J  C3   H7   single    0.970  0.020  1.090
 C8J  N    H8   single    0.890  0.020  1.040
 C8J  N    H9   single    0.890  0.020  1.040
 C8J  CA   H11  single    0.970  0.020  1.090
 C8J  CB   H12  single    0.970  0.020  1.090
 C8J  CB   H13  single    0.970  0.020  1.090
 C8J  CG   H14  single    0.970  0.020  1.090
 C8J  CG   H15  single    0.970  0.020  1.090
 C8J  CE   H17  single    0.970  0.020  1.090
 C8J  CE   H18  single    0.970  0.020  1.090
 C8J  C1   H20  single    0.970  0.020  1.090
 C8J  C1   H21  single    0.970  0.020  1.090
 C8J  C1'  H22  single    0.970  0.020  1.090
 C8J  C2   H23  single    0.930  0.020  1.080
 C8J  C2'  H24  single    0.970  0.020  1.090
 C8J  C3'  H25  single    0.970  0.020  1.090
 C8J  C4'  H26  single    0.970  0.020  1.090
 C8J  C5'  H27  single    0.970  0.020  1.090
 C8J  C5'  H28  single    0.970  0.020  1.090
 C8J  N16  H29  single    0.860  0.020  1.020
 C8J  N16  H30  single    0.860  0.020  1.020
 C8J  N6   H31  single    0.860  0.020  1.020
 C8J  N6   H32  single    0.860  0.020  1.020
 C8J  O2'  H33  single    0.850  0.020  0.980
 C8J  O3'  H34  single    0.850  0.020  0.980

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
 C8J  N9   C4   N3   128.35  3.000
 C8J  N3   C4   C5   126.41  3.000
 C8J  N9   C4   C5   105.24  3.000
 C8J  O15  C14  N16  122.60  3.000
 C8J  N16  C14  C12  116.39  3.000
 C8J  O15  C14  C12  121.01  3.000
 C8J  N7   C5   C6   132.76  3.000
 C8J  C6   C5   C4   116.42  3.000
 C8J  N7   C5   C4   110.82  3.000
 C8J  N6   C6   N1   119.45  3.000
 C8J  N1   C6   C5   117.87  3.000
 C8J  N6   C6   C5   122.68  3.000
 C8J  H1   C11  C12  121.25  3.000
 C8J  H1   C11  C10  118.89  3.000
 C8J  C12  C11  C10  119.84  3.000
 C8J  C3   C7   C13  120.47  3.000
 C8J  C3   C7   C9   121.03  3.000
 C8J  C13  C7   C9   118.43  3.000
 C8J  H2   C8   N9   121.83  3.000
 C8J  H2   C8   N7   124.51  3.000
 C8J  N9   C8   N7   113.66  3.000
 C8J  H3   C9   C10  119.65  3.000
 C8J  H3   C9   C7   119.61  3.000
 C8J  C10  C9   C7   120.74  3.000
 C8J  H4   C10  C9   119.97  3.000
 C8J  H4   C10  C11  119.76  3.000
 C8J  C9   C10  C11  120.27  3.000
 C8J  C13  C12  C11  119.27  3.000
 C8J  C11  C12  C14  122.81  3.000
 C8J  C13  C12  C14  117.90  3.000
 C8J  H5   C13  C12  119.26  3.000
 C8J  H5   C13  C7   119.30  3.000
 C8J  C12  C13  C7   121.43  3.000
 C8J  C2   N1   C6   119.13  3.000
 C8J  H7   C3   H6   106.78  3.000
 C8J  H7   C3   CE   109.90  3.000
 C8J  H6   C3   CE   108.29  3.000
 C8J  H7   C3   C7   110.07  3.000
 C8J  H6   C3   C7   110.30  3.000
 C8J  CE   C3   C7   111.38  3.000
 C8J  C2   N3   C4   111.71  3.000
 C8J  H9   N    H8   106.89  3.000
 C8J  H9   N    CA   109.49  3.000
 C8J  H8   N    CA   110.61  3.000
 C8J  H11  CA   CB   107.21  3.000
 C8J  H11  CA   C    107.87  3.000
 C8J  CB   CA   C    108.15  3.000
 C8J  H11  CA   N    107.06  3.000
 C8J  C    CA   N    111.13  3.000
 C8J  CB   CA   N    115.13  3.000
 C8J  OXT  C    O    126.41  3.000
 C8J  OXT  C    CA   116.01  3.000
 C8J  O    C    CA   117.54  3.000
 C8J  H13  CB   H12  106.46  3.000
 C8J  H13  CB   C1   109.43  3.000
 C8J  H12  CB   C1   109.15  3.000
 C8J  H13  CB   CA   108.99  3.000
 C8J  H12  CB   CA   108.52  3.000
 C8J  C1   CB   CA   114.01  3.000
 C8J  H15  CG   H14  105.85  3.000
 C8J  H15  CG   C1   109.66  3.000
 C8J  H14  CG   C1   107.66  3.000
 C8J  H15  CG   ND   111.94  3.000
 C8J  H14  CG   ND   107.67  3.000
 C8J  C1   CG   ND   113.65  3.000
 C8J  C5'  ND   CE   113.35  3.000
 C8J  CE   ND   CG   112.25  3.000
 C8J  C5'  ND   CG   114.05  3.000
 C8J  H18  CE   H17  105.35  3.000
 C8J  H18  CE   ND   109.78  3.000
 C8J  H17  CE   ND   111.79  3.000
 C8J  H18  CE   C3   108.03  3.000
 C8J  H17  CE   C3   109.89  3.000
 C8J  ND   CE   C3   111.73  3.000
 C8J  H21  C1   H20  106.82  3.000
 C8J  H21  C1   CG   110.35  3.000
 C8J  H20  C1   CG   108.30  3.000
 C8J  H21  C1   CB   108.35  3.000
 C8J  H20  C1   CB   110.80  3.000
 C8J  CG   C1   CB   112.10  3.000
 C8J  H22  C1'  O4'  111.48  3.000
 C8J  H22  C1'  N9   105.88  3.000
 C8J  O4'  C1'  N9   109.32  3.000
 C8J  H22  C1'  C2'  109.96  3.000
 C8J  O4'  C1'  C2'  105.94  3.000
 C8J  N9   C1'  C2'  114.36  3.000
 C8J  H23  C2   N3   116.11  3.000
 C8J  H23  C2   N1   115.44  3.000
 C8J  N3   C2   N1   128.46  3.000
 C8J  H24  C2'  O2'  111.43  3.000
 C8J  H24  C2'  C3'  108.63  3.000
 C8J  O2'  C2'  C3'  115.12  3.000
 C8J  H24  C2'  C1'  110.40  3.000
 C8J  C3'  C2'  C1'  100.91  3.000
 C8J  O2'  C2'  C1'  109.86  3.000
 C8J  H25  C3'  O3'  111.72  3.000
 C8J  H25  C3'  C4'  111.88  3.000
 C8J  O3'  C3'  C4'  108.87  3.000
 C8J  H25  C3'  C2'  111.85  3.000
 C8J  O3'  C3'  C2'  110.79  3.000
 C8J  C4'  C3'  C2'  101.25  3.000
 C8J  H26  C4'  O4'  108.06  3.000
 C8J  H26  C4'  C5'  109.62  3.000
 C8J  O4'  C4'  C5'  110.60  3.000
 C8J  H26  C4'  C3'  109.73  3.000
 C8J  C5'  C4'  C3'  112.93  3.000
 C8J  O4'  C4'  C3'  105.73  3.000
 C8J  H28  C5'  H27  105.83  3.000
 C8J  H28  C5'  C4'  108.16  3.000
 C8J  H27  C5'  C4'  109.09  3.000
 C8J  H28  C5'  ND   112.68  3.000
 C8J  H27  C5'  ND   108.96  3.000
 C8J  C4'  C5'  ND   111.90  3.000
 C8J  H30  N16  H29  116.88  3.000
 C8J  H30  N16  C14  119.60  3.000
 C8J  H29  N16  C14  122.76  3.000
 C8J  H32  N6   H31  117.93  3.000
 C8J  H32  N6   C6   119.98  3.000
 C8J  H31  N6   C6   120.68  3.000
 C8J  C8   N7   C5   104.28  3.000
 C8J  C1'  N9   C8   127.20  3.000
 C8J  C1'  N9   C4   126.34  3.000
 C8J  C8   N9   C4   105.99  3.000
 C8J  H33  O2'  C2'  108.85  3.000
 C8J  H34  O3'  C3'  107.92  3.000
 C8J  C4'  O4'  C1'  110.84  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
 C8J  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 C8J  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 C8J  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 C8J  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 C8J  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 C8J  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 C8J  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 C8J  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 C8J  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 C8J  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 C8J  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 C8J  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 C8J  CONST_13  C7   C13  C12  C11     0.00   0.0  0
 C8J  CONST_14  C7   C9   C10  C11     0.00   0.0  0
 C8J  CONST_15  N3   C4   N9   C8    180.00   0.0  0
 C8J  CONST_16  C12  C13  C7   C9      0.00   0.0  0
 C8J  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 C8J  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 C8J  CONST_19  C13  C7   C9   C10     0.00   0.0  0
 C8J  CONST_20  N7   C5   C6   N1    180.00   0.0  0
 C8J  CONST_21  N7   C5   C4   N3    180.00   0.0  0
 C8J  CONST_22  N9   C4   N3   C2    180.00   0.0  0
 C8J  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 C8J  CONST_24  C1'  N9   C4   C5    180.00   0.0  0
 C8J  CONST_25  C1'  N9   C4   N3      0.00   0.0  0
 C8J  CONST_26  N7   C8   N9   C1'   180.00   0.0  0
 C8J  CONST_27  N6   C6   C5   C4    180.00   0.0  0
 C8J  CONST_28  C7   C13  C12  C14   180.00   0.0  0
 C8J  CONST_29  C10  C11  C12  C14   180.00   0.0  0
 C8J  CONST_30  C3   C7   C9   C10   180.00   0.0  0
 C8J  CONST_31  C3   C7   C13  C12   180.00   0.0  0
 C8J  CONST_32  N6   C6   N1   C2    180.00   0.0  0
 C8J  CONST_33  N7   C5   C6   N6      0.00   0.0  0
 C8J  CONST_34  H2   C8   N9   C4    180.00   0.0  0
 C8J  CONST_35  H23  C2   N3   C4    180.00   0.0  0
 C8J  CONST_36  H5   C13  C12  C11   180.00   0.0  0
 C8J  CONST_37  H3   C9   C10  C11   180.00   0.0  0
 C8J  CONST_38  H4   C10  C9   C7    180.00   0.0  0
 C8J  CONST_39  H1   C11  C10  C9    180.00   0.0  0
 C8J  CONST_40  H31  N6   C6   C5      0.00   0.0  0
 C8J  CONST_41  H32  N6   C6   C5    180.00   0.0  0
 C8J  CONST_42  H29  N16  C14  C12     0.00   0.0  0
 C8J  CONST_43  H30  N16  C14  C12   180.00   0.0  0
 C8J  Var_01    O15  C14  C12  C11  -157.10  30.0  2
 C8J  Var_02    CE   C3   C7   C9     86.09  30.0  2
 C8J  Var_03    ND   CE   C3   C7   -179.27  30.0  1
 C8J  Var_04    C4'  C5'  ND   CG   -152.42  30.0  2
 C8J  Var_05    C5'  ND   CE   C3   -143.32  30.0  3
 C8J  Var_06    CG   C1   CB   CA    176.01  30.0  1
 C8J  Var_07    ND   CG   C1   CB    172.94  30.0  1
 C8J  Var_08    C1   CG   ND   CE   -156.64  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
 C8J  chir_01  CA   CB   N    C    negativ
 C8J  chir_02  C1'  N9   C2'  O4'  negativ
 C8J  chir_03  C2'  O2'  C3'  C1'  positiv
 C8J  chir_04  C3'  O3'  C4'  C2'  positiv
 C8J  chir_05  C4'  O4'  C3'  C5'  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
 C8J  plan-1  C14  0.020
 C8J  plan-1  C11  0.020
 C8J  plan-1  C7   0.020
 C8J  plan-1  C9   0.020
 C8J  plan-1  C10  0.020
 C8J  plan-1  C12  0.020
 C8J  plan-1  C13  0.020
 C8J  plan-1  C3   0.020
 C8J  plan-1  H3   0.020
 C8J  plan-1  H4   0.020
 C8J  plan-1  H5   0.020
 C8J  plan-1  H1   0.020
 C8J  plan-2  C4   0.020
 C8J  plan-2  C5   0.020
 C8J  plan-2  C6   0.020
 C8J  plan-2  C8   0.020
 C8J  plan-2  N1   0.020
 C8J  plan-2  N3   0.020
 C8J  plan-2  C1'  0.020
 C8J  plan-2  C2   0.020
 C8J  plan-2  N6   0.020
 C8J  plan-2  N7   0.020
 C8J  plan-2  N9   0.020
 C8J  plan-2  H2   0.020
 C8J  plan-2  H23  0.020
 C8J  plan-3  C6   0.020
 C8J  plan-3  N6   0.020
 C8J  plan-3  H31  0.020
 C8J  plan-3  H32  0.020
 C8J  plan-4  C14  0.020
 C8J  plan-4  C12  0.020
 C8J  plan-4  N16  0.020
 C8J  plan-4  O15  0.020
 C8J  plan-4  H29  0.020
 C8J  plan-4  H30  0.020
 C8J  plan-5  CA   0.020
 C8J  plan-5  C    0.020
 C8J  plan-5  O    0.020
 C8J  plan-5  OXT  0.020

