# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 04:31:11 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)nc12
#
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
 5A8  5A8  5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine  ligand  61  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_5A8
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
 5A8  C2   C  CR16   0   0.042    6.2824   2.9783  -0.1502
 5A8  C4   C  CR56   0   0.492    4.5112   1.6822  -0.1769
 5A8  C5   C  CR56   0   0.006    3.6793   2.7264  -0.5370
 5A8  C6   C  CR6    0   0.446    4.2858   3.9845  -0.6901
 5A8  N9   N  NR5    0  -0.585    3.6969   0.5834  -0.0879
 5A8  CBF  C  CR56   0   0.029   -7.1113   0.4354   0.3953
 5A8  CBK  C  CR16   0  -0.373   -6.8003   0.2730   1.7505
 5A8  CBJ  C  CR16   0  -0.269   -7.7209  -0.3374   2.5797
 5A8  CBI  C  CR16   0  -0.284   -8.9536  -0.7924   2.0812
 5A8  CBH  C  CR16   0  -0.306   -9.2894  -0.6436   0.7490
 5A8  CBG  C  CR56   0   0.355   -8.3574  -0.0264  -0.0845
 5A8  NBD  N  NR15   0  -0.686   -8.4087   0.2574  -1.4174
 5A8  CBE  C  CR15   0  -0.082   -7.2498   0.8770  -1.7930
 5A8  CBC  C  CR5    0   0.007   -6.4172   1.0124  -0.7182
 5A8  CBA  C  CH2    0  -0.586   -5.0424   1.5921  -0.7087
 5A8  CAZ  C  CH2    0  -0.233   -3.9769   0.5008  -0.6973
 5A8  NAY  N  NH1    0  -0.645   -2.6507   1.0852  -0.6576
 5A8  CAX  C  C      0   0.574   -1.5457   0.3496  -0.5102
 5A8  OBB  O  O      0  -0.485   -1.5513  -0.8664  -0.3864
 5A8  CAW  C  CH2    0  -0.685   -0.2504   1.1376  -0.4993
 5A8  C8   C  CR5    0   0.324    2.4300   1.0226  -0.4042
 5A8  N7   N  N      0  -0.459    2.3858   2.2937  -0.6800
 5A8  N6   N  NH2    0  -0.818    3.6028   5.0770  -1.0431
 5A8  N1   N  N      0  -0.471    5.6057   4.0717  -0.4866
 5A8  N3   N  N      0  -0.457    5.8216   1.7509   0.0292
 5A8  CAL  C  CH1    0   0.204    4.1235  -0.7133   0.3689
 5A8  OAM  O  O2     0  -0.493    3.5690  -1.7022  -0.4502
 5A8  CAP  C  CH1    0   0.006    3.6781  -1.0740   1.7830
 5A8  OAQ  O  OH1    0  -0.651    4.4551  -0.3903   2.7107
 5A8  CAO  C  CH1    0  -0.056    3.8358  -2.5959   1.7439
 5A8  OAR  O  OH1    0  -0.664    5.1868  -2.8942   1.9702
 5A8  CAN  C  CH1    0  -0.003    3.3954  -2.9066   0.3028
 5A8  CAS  C  CH2    0  -0.340    1.9524  -3.3816   0.2310
 5A8  NAT  N  N      0  -0.348    1.4834  -3.5475  -1.1447
 5A8  NAU  N  N      1   0.356    1.8717  -4.5402  -1.7318
 5A8  NAV  N  N     -1  -0.224    2.1676  -5.4241  -2.3615
 5A8  H1   H  HCR6   0   0.252    7.3483   3.1148  -0.0028
 5A8  H3   H  HCR6   0   0.245   -7.4942  -0.4693   3.6299
 5A8  H4   H  HCR6   0   0.249   -9.6553  -1.2679   2.7545
 5A8  H5   H  HCR6   0   0.259  -10.2405  -0.9944   0.3690
 5A8  H6   H  HNR5   0   0.408   -9.1752   0.0485  -2.0346
 5A8  H7   H  HCR5   0   0.282   -7.0991   1.1830  -2.8168
 5A8  H8   H  HCH2   0   0.257   -4.9022   2.2290  -1.5865
 5A8  H9   H  HCH2   0   0.249   -4.9100   2.2340   0.1680
 5A8  H10  H  HCH2   0   0.241   -4.1146  -0.1474   0.1710
 5A8  H11  H  HCH2   0   0.240   -4.0878  -0.1277  -1.5853
 5A8  H12  H  HNH1   0   0.410   -2.5621   2.0801  -0.7930
 5A8  H13  H  HCH2   0   0.314   -0.1684   1.7706  -1.3832
 5A8  H14  H  HCH2   0   0.319   -0.2006   1.7842   0.3786
 5A8  H15  H  HNH2   0   0.402    4.0579   5.9738  -1.0503
 5A8  H16  H  HNH2   0   0.410    2.5996   5.0586  -1.0988
 5A8  H17  H  HCH1   0   0.265    5.2187  -0.7007   0.3165
 5A8  H18  H  HCH1   0   0.244    2.6102  -0.8415   1.8923
 5A8  H19  H  HOH1   0   0.464    4.0516  -0.4793   3.5796
 5A8  H20  H  HCH1   0   0.255    3.1851  -3.0962   2.4722
 5A8  H21  H  HOH1   0   0.458    5.3008  -3.8488   1.9221
 5A8  H22  H  HCH1   0   0.260    4.0452  -3.6794  -0.1246
 5A8  H23  H  HCH2   0   0.277    1.8695  -4.3171   0.7920
 5A8  H24  H  HCH2   0   0.267    1.2767  -2.6623   0.6899
 5A8  SAA  S  S2     0   0.094    1.0850  -0.0826  -0.4607
 5A8  H2   H  HCR6   0   0.240   -5.8540   0.6247   2.1447

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
 5A8  CBA  CAZ  single    1.525  0.020  1.525
 5A8  CBA  CBC  single    1.492  0.020  1.492
 5A8  CAZ  NAY  single    1.450  0.020  1.450
 5A8  CBC  CBF  aromatic  1.433  0.020  1.433
 5A8  CBC  CBE  aromatic  1.366  0.020  1.366
 5A8  NAY  CAX  single    1.336  0.020  1.336
 5A8  N6   C6   single    1.336  0.020  1.336
 5A8  CBK  CBF  aromatic  1.400  0.020  1.400
 5A8  CBK  CBJ  aromatic  1.381  0.020  1.381
 5A8  OBB  CAX  double    1.222  0.020  1.222
 5A8  CBF  CBG  aromatic  1.413  0.020  1.413
 5A8  CBE  NBD  aromatic  1.367  0.020  1.367
 5A8  CAX  CAW  single    1.516  0.020  1.516
 5A8  CBJ  CBI  aromatic  1.405  0.020  1.405
 5A8  C6   N1   aromatic  1.338  0.020  1.338
 5A8  C6   C5   aromatic  1.405  0.020  1.405
 5A8  CBG  NBD  aromatic  1.364  0.020  1.364
 5A8  CBG  CBH  aromatic  1.394  0.020  1.394
 5A8  N1   C2   aromatic  1.329  0.020  1.329
 5A8  N7   C5   aromatic  1.371  0.020  1.371
 5A8  N7   C8   aromatic  1.301  0.020  1.301
 5A8  CAW  SAA  single    1.809  0.020  1.809
 5A8  C5   C4   aromatic  1.383  0.020  1.383
 5A8  CBI  CBH  aromatic  1.382  0.020  1.382
 5A8  C8   SAA  single    1.742  0.020  1.742
 5A8  C8   N9   aromatic  1.378  0.020  1.378
 5A8  C2   N3   aromatic  1.323  0.020  1.323
 5A8  C4   N3   aromatic  1.328  0.020  1.328
 5A8  C4   N9   aromatic  1.371  0.020  1.371
 5A8  NAV  NAU  double    1.125  0.020  1.125
 5A8  N9   CAL  single    1.439  0.020  1.439
 5A8  NAU  NAT  double    1.217  0.020  1.217
 5A8  OAM  CAL  single    1.399  0.020  1.399
 5A8  OAM  CAN  single    1.431  0.020  1.431
 5A8  CAL  CAP  single    1.526  0.020  1.526
 5A8  CAS  NAT  single    1.463  0.020  1.463
 5A8  CAS  CAN  single    1.521  0.020  1.521
 5A8  CAP  CAO  single    1.531  0.020  1.531
 5A8  CAP  OAQ  single    1.390  0.020  1.390
 5A8  CAN  CAO  single    1.539  0.020  1.539
 5A8  CAO  OAR  single    1.402  0.020  1.402
 5A8  C2   H1   single    0.930  0.020  1.080
 5A8  CBK  H2   single    0.930  0.020  1.080
 5A8  CBJ  H3   single    0.930  0.020  1.080
 5A8  CBI  H4   single    0.930  0.020  1.080
 5A8  CBH  H5   single    0.930  0.020  1.080
 5A8  NBD  H6   single    0.860  0.020  1.020
 5A8  CBE  H7   single    0.930  0.020  1.080
 5A8  CBA  H8   single    0.970  0.020  1.090
 5A8  CBA  H9   single    0.970  0.020  1.090
 5A8  CAZ  H10  single    0.970  0.020  1.090
 5A8  CAZ  H11  single    0.970  0.020  1.090
 5A8  NAY  H12  single    0.860  0.020  1.020
 5A8  CAW  H13  single    0.970  0.020  1.090
 5A8  CAW  H14  single    0.970  0.020  1.090
 5A8  N6   H15  single    0.860  0.020  1.020
 5A8  N6   H16  single    0.860  0.020  1.020
 5A8  CAL  H17  single    0.970  0.020  1.090
 5A8  CAP  H18  single    0.970  0.020  1.090
 5A8  OAQ  H19  single    0.850  0.020  0.980
 5A8  CAO  H20  single    0.970  0.020  1.090
 5A8  OAR  H21  single    0.850  0.020  0.980
 5A8  CAN  H22  single    0.970  0.020  1.090
 5A8  CAS  H23  single    0.970  0.020  1.090
 5A8  CAS  H24  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
 5A8  H1   C2   N3   116.14  3.000
 5A8  H1   C2   N1   115.54  3.000
 5A8  N3   C2   N1   128.32  3.000
 5A8  N3   C4   N9   128.14  3.000
 5A8  N9   C4   C5   105.36  3.000
 5A8  N3   C4   C5   126.50  3.000
 5A8  N7   C5   C6   132.71  3.000
 5A8  N7   C5   C4   110.87  3.000
 5A8  C6   C5   C4   116.42  3.000
 5A8  N1   C6   N6   119.41  3.000
 5A8  N1   C6   C5   117.87  3.000
 5A8  N6   C6   C5   122.71  3.000
 5A8  CAL  N9   C8   129.24  3.000
 5A8  CAL  N9   C4   124.52  3.000
 5A8  C8   N9   C4   106.01  3.000
 5A8  CBC  CBF  CBG  107.15  3.000
 5A8  CBG  CBF  CBK  119.13  3.000
 5A8  CBC  CBF  CBK  133.72  3.000
 5A8  H2   CBK  CBJ  120.46  3.000
 5A8  H2   CBK  CBF  120.56  3.000
 5A8  CBJ  CBK  CBF  118.97  3.000
 5A8  H3   CBJ  CBI  119.24  3.000
 5A8  H3   CBJ  CBK  119.78  3.000
 5A8  CBI  CBJ  CBK  120.98  3.000
 5A8  H4   CBI  CBH  119.30  3.000
 5A8  H4   CBI  CBJ  119.35  3.000
 5A8  CBH  CBI  CBJ  121.35  3.000
 5A8  H5   CBH  CBG  121.38  3.000
 5A8  H5   CBH  CBI  121.13  3.000
 5A8  CBG  CBH  CBI  117.49  3.000
 5A8  NBD  CBG  CBH  130.64  3.000
 5A8  CBH  CBG  CBF  122.08  3.000
 5A8  NBD  CBG  CBF  107.28  3.000
 5A8  H6   NBD  CBE  124.86  3.000
 5A8  H6   NBD  CBG  125.81  3.000
 5A8  CBE  NBD  CBG  109.33  3.000
 5A8  H7   CBE  CBC  129.28  3.000
 5A8  H7   CBE  NBD  120.51  3.000
 5A8  CBC  CBE  NBD  110.21  3.000
 5A8  CBA  CBC  CBE  127.23  3.000
 5A8  CBE  CBC  CBF  106.03  3.000
 5A8  CBA  CBC  CBF  126.70  3.000
 5A8  H9   CBA  H8   106.61  3.000
 5A8  H9   CBA  CAZ  109.22  3.000
 5A8  H8   CBA  CAZ  109.46  3.000
 5A8  H9   CBA  CBC  110.14  3.000
 5A8  H8   CBA  CBC  109.83  3.000
 5A8  CAZ  CBA  CBC  111.45  3.000
 5A8  H11  CAZ  H10  106.96  3.000
 5A8  H11  CAZ  NAY  110.28  3.000
 5A8  H10  CAZ  NAY  109.43  3.000
 5A8  H11  CAZ  CBA  109.53  3.000
 5A8  H10  CAZ  CBA  110.03  3.000
 5A8  NAY  CAZ  CBA  110.54  3.000
 5A8  H12  NAY  CAX  119.06  3.000
 5A8  H12  NAY  CAZ  118.33  3.000
 5A8  CAX  NAY  CAZ  122.54  3.000
 5A8  CAW  CAX  OBB  121.35  3.000
 5A8  CAW  CAX  NAY  114.92  3.000
 5A8  OBB  CAX  NAY  123.73  3.000
 5A8  H14  CAW  H13  107.75  3.000
 5A8  H14  CAW  SAA  110.41  3.000
 5A8  H13  CAW  SAA  110.69  3.000
 5A8  H14  CAW  CAX  110.64  3.000
 5A8  H13  CAW  CAX  111.11  3.000
 5A8  SAA  CAW  CAX  106.27  3.000
 5A8  N7   C8   SAA  125.92  3.000
 5A8  SAA  C8   N9   121.01  3.000
 5A8  N7   C8   N9   113.04  3.000
 5A8  C8   N7   C5   104.71  3.000
 5A8  H16  N6   H15  117.89  3.000
 5A8  H16  N6   C6   120.67  3.000
 5A8  H15  N6   C6   119.98  3.000
 5A8  C6   N1   C2   119.14  3.000
 5A8  C4   N3   C2   111.75  3.000
 5A8  H17  CAL  CAP  109.79  3.000
 5A8  H17  CAL  OAM  112.10  3.000
 5A8  CAP  CAL  OAM  105.06  3.000
 5A8  H17  CAL  N9   105.70  3.000
 5A8  CAP  CAL  N9   114.87  3.000
 5A8  OAM  CAL  N9   109.48  3.000
 5A8  CAN  OAM  CAL  109.57  3.000
 5A8  H18  CAP  CAO  108.26  3.000
 5A8  H18  CAP  OAQ  111.90  3.000
 5A8  CAO  CAP  OAQ  116.65  3.000
 5A8  H18  CAP  CAL  109.02  3.000
 5A8  OAQ  CAP  CAL  109.82  3.000
 5A8  CAO  CAP  CAL  100.44  3.000
 5A8  H19  OAQ  CAP  108.83  3.000
 5A8  H20  CAO  CAN  111.09  3.000
 5A8  H20  CAO  OAR  111.55  3.000
 5A8  CAN  CAO  OAR  112.58  3.000
 5A8  H20  CAO  CAP  112.04  3.000
 5A8  OAR  CAO  CAP  107.87  3.000
 5A8  CAN  CAO  CAP  101.26  3.000
 5A8  H21  OAR  CAO  108.49  3.000
 5A8  H22  CAN  CAS  108.89  3.000
 5A8  H22  CAN  CAO  109.74  3.000
 5A8  CAS  CAN  CAO  112.26  3.000
 5A8  H22  CAN  OAM  108.44  3.000
 5A8  CAO  CAN  OAM  106.75  3.000
 5A8  CAS  CAN  OAM  110.68  3.000
 5A8  H24  CAS  H23  107.57  3.000
 5A8  H24  CAS  NAT  105.80  3.000
 5A8  H23  CAS  NAT  111.16  3.000
 5A8  H24  CAS  CAN  111.27  3.000
 5A8  H23  CAS  CAN  108.35  3.000
 5A8  NAT  CAS  CAN  112.58  3.000
 5A8  NAU  NAT  CAS  116.35  3.000
 5A8  NAV  NAU  NAT  174.27  3.000
 5A8  C8   SAA  CAW   98.20  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
 5A8  CONST_01  C5   C6   N1   C2      0.00   0.0  0
 5A8  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 5A8  CONST_03  N9   C4   N3   C2    180.00   0.0  0
 5A8  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 5A8  CONST_05  C8   N7   C5   C4      0.00   0.0  0
 5A8  CONST_06  N1   C2   N3   C4      0.00   0.0  0
 5A8  CONST_07  N7   C8   N9   C4      0.00   0.0  0
 5A8  CONST_08  N9   C8   N7   C5      0.00   0.0  0
 5A8  CONST_09  C8   N9   C4   C5      0.00   0.0  0
 5A8  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 5A8  CONST_11  C8   N7   C5   C6    180.00   0.0  0
 5A8  CONST_12  N3   C4   C5   C6      0.00   0.0  0
 5A8  CONST_13  N9   C4   C5   C6    180.00   0.0  0
 5A8  CONST_14  N7   C5   C4   N9      0.00   0.0  0
 5A8  CONST_15  NBD  CBE  CBC  CBF     0.00   0.0  0
 5A8  CONST_16  CBI  CBJ  CBK  CBF     0.00   0.0  0
 5A8  CONST_17  CBE  NBD  CBG  CBF     0.00   0.0  0
 5A8  CONST_18  CBI  CBH  CBG  CBF     0.00   0.0  0
 5A8  CONST_19  CBE  CBC  CBF  CBK   180.00   0.0  0
 5A8  CONST_20  NBD  CBG  CBF  CBK   180.00   0.0  0
 5A8  CONST_21  CBH  CBG  CBF  CBK     0.00   0.0  0
 5A8  CONST_22  CBH  CBI  CBJ  CBK     0.00   0.0  0
 5A8  CONST_23  CBC  CBF  CBK  CBJ   180.00   0.0  0
 5A8  CONST_24  CBG  CBF  CBK  CBJ     0.00   0.0  0
 5A8  CONST_25  CBG  CBH  CBI  CBJ     0.00   0.0  0
 5A8  CONST_26  NBD  CBG  CBH  CBI   180.00   0.0  0
 5A8  CONST_27  CBC  CBF  CBG  CBH   180.00   0.0  0
 5A8  CONST_28  CBE  NBD  CBG  CBH   180.00   0.0  0
 5A8  CONST_29  CBE  CBC  CBF  CBG     0.00   0.0  0
 5A8  CONST_30  CBC  CBE  NBD  CBG     0.00   0.0  0
 5A8  CONST_31  CBC  CBF  CBG  NBD     0.00   0.0  0
 5A8  CONST_32  N3   C4   N9   C8    180.00   0.0  0
 5A8  CONST_33  N1   C6   C5   N7    180.00   0.0  0
 5A8  CONST_34  N3   C4   C5   N7    180.00   0.0  0
 5A8  CONST_35  CAL  N9   C4   C5    180.00   0.0  0
 5A8  CONST_36  CAL  N9   C8   N7    180.00   0.0  0
 5A8  CONST_37  CAL  N9   C4   N3      0.00   0.0  0
 5A8  CONST_38  N6   C6   N1   C2    180.00   0.0  0
 5A8  CONST_39  N6   C6   C5   C4    180.00   0.0  0
 5A8  CONST_40  SAA  C8   N9   C4    180.00   0.0  0
 5A8  CONST_41  SAA  C8   N7   C5    180.00   0.0  0
 5A8  CONST_42  CBA  CBC  CBF  CBK     0.00   0.0  0
 5A8  CONST_43  CBA  CBC  CBF  CBG   180.00   0.0  0
 5A8  CONST_44  CBA  CBC  CBE  NBD   180.00   0.0  0
 5A8  CONST_45  CAL  N9   C8   SAA     0.00   0.0  0
 5A8  CONST_46  N6   C6   C5   N7      0.00   0.0  0
 5A8  CONST_47  H1   C2   N3   C4    180.00   0.0  0
 5A8  CONST_48  H7   CBE  CBC  CBF   180.00   0.0  0
 5A8  CONST_49  H3   CBJ  CBK  CBF   180.00   0.0  0
 5A8  CONST_50  H6   NBD  CBG  CBF   180.00   0.0  0
 5A8  CONST_51  H5   CBH  CBG  CBF   180.00   0.0  0
 5A8  CONST_52  H4   CBI  CBJ  CBK   180.00   0.0  0
 5A8  CONST_53  H2   CBK  CBJ  CBI   180.00   0.0  0
 5A8  CONST_54  H15  N6   C6   C5    180.00   0.0  0
 5A8  CONST_55  H16  N6   C6   C5      0.00   0.0  0
 5A8  CONST_56  OBB  CAX  NAY  CAZ     0.00   0.0  0
 5A8  CONST_57  CAW  CAX  NAY  CAZ   180.00   0.0  0
 5A8  CONST_58  H12  NAY  CAX  OBB   180.00   0.0  0
 5A8  Var_01    CAZ  CBA  CBC  CBF    76.50  30.0  2
 5A8  Var_02    N7   C8   SAA  CAW   -15.61  30.0  1
 5A8  Var_03    NAY  CAZ  CBA  CBC  -178.71  30.0  3
 5A8  Var_04    H13  CAW  SAA  C8     60.88  30.0  1
 5A8  Var_05    CAX  NAY  CAZ  CBA   173.35  30.0  3
 5A8  Var_06    SAA  CAW  CAX  NAY  -174.36  30.0  3
 5A8  Var_07    H23  CAS  NAT  NAU   -45.46  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
 5A8  chir_01  CAL  N9   OAM  CAP  positiv
 5A8  chir_02  CAP  OAQ  CAL  CAO  negativ
 5A8  chir_03  CAO  OAR  CAN  CAP  positiv
 5A8  chir_04  CAN  OAM  CAO  CAS  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
 5A8  plan-1  CBF  0.020
 5A8  plan-1  CBK  0.020
 5A8  plan-1  CBJ  0.020
 5A8  plan-1  CBI  0.020
 5A8  plan-1  CBH  0.020
 5A8  plan-1  CBG  0.020
 5A8  plan-1  NBD  0.020
 5A8  plan-1  CBE  0.020
 5A8  plan-1  CBC  0.020
 5A8  plan-1  CBA  0.020
 5A8  plan-1  H3   0.020
 5A8  plan-1  H4   0.020
 5A8  plan-1  H5   0.020
 5A8  plan-1  H6   0.020
 5A8  plan-1  H7   0.020
 5A8  plan-1  H2   0.020
 5A8  plan-2  C2   0.020
 5A8  plan-2  C4   0.020
 5A8  plan-2  C5   0.020
 5A8  plan-2  C6   0.020
 5A8  plan-2  N9   0.020
 5A8  plan-2  C8   0.020
 5A8  plan-2  N7   0.020
 5A8  plan-2  N6   0.020
 5A8  plan-2  N1   0.020
 5A8  plan-2  N3   0.020
 5A8  plan-2  CAL  0.020
 5A8  plan-2  H1   0.020
 5A8  plan-2  SAA  0.020
 5A8  plan-3  C6   0.020
 5A8  plan-3  N6   0.020
 5A8  plan-3  H15  0.020
 5A8  plan-3  H16  0.020
 5A8  plan-4  CAZ  0.020
 5A8  plan-4  NAY  0.020
 5A8  plan-4  CAX  0.020
 5A8  plan-4  OBB  0.020
 5A8  plan-4  CAW  0.020
 5A8  plan-4  H12  0.020
 5A8  plan-5  CAS  0.020
 5A8  plan-5  NAT  0.020
 5A8  plan-5  NAU  0.020
 5A8  plan-5  NAV  0.020

