# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 09:42:52 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([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
 6Y2  6Y2  ~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide  ligand  69  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6Y2
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
 6Y2  CAB  C  CR6    0   0.402  -4.1283   0.2753   0.1519
 6Y2  CAC  C  CR16   0  -0.340  -5.3623   0.8871   0.3817
 6Y2  CAD  C  CR16   0  -0.255  -6.5303   0.1681   0.2573
 6Y2  CAE  C  CR6    0   0.234  -6.4665  -1.1734  -0.1043
 6Y2  CAF  C  CR16   0  -0.255  -5.2466  -1.7939  -0.3290
 6Y2  CAG  C  CR16   0  -0.349  -4.0729  -1.0750  -0.1957
 6Y2  CAL  C  CH1    0   0.308  -1.8195   0.6726  -0.2147
 6Y2  CAO  C  CH1    0  -0.180  -0.9222   1.9033  -0.2862
 6Y2  CAW  C  CH1    0   0.027   1.0123   0.3505   0.1501
 6Y2  CBA  C  CH1    0  -0.013  -0.0288  -0.7774   0.1980
 6Y2  CBK  C  CH3    0  -0.787   2.4107  -4.4099  -1.1015
 6Y2  CBG  C  C      0   0.516   3.0923  -3.0921  -1.3771
 6Y2  OBH  O  O      0  -0.493   3.0602  -2.5613  -2.4762
 6Y2  N2   N  NH1    0  -0.632   3.7075  -2.5484  -0.3067
 6Y2  C2   C  CH1    0  -0.152   4.2877  -1.2319  -0.2774
 6Y2  C3   C  CH1    0   0.042   5.5991  -1.2431   0.5050
 6Y2  O3   O  OH1    0  -0.660   6.4894  -2.1012  -0.1521
 6Y2  C4   C  CH1    0  -0.032   6.1387   0.1780   0.6633
 6Y2  O4   O  OH1    0  -0.670   6.5229   0.6535  -0.6030
 6Y2  C5   C  CH1    0  -0.014   5.0466   1.0400   1.3004
 6Y2  C6   C  CH2    0  -0.163   5.4851   2.4739   1.4979
 6Y2  O6   O  OH1    0  -0.666   4.5171   3.1492   2.2619
 6Y2  O5   O  O2     0  -0.471   3.8908   1.0304   0.4899
 6Y2  C1   C  CH1    0   0.328   3.3166  -0.2366   0.3752
 6Y2  O1   O  O2     0  -0.498   2.2007  -0.1439  -0.4306
 6Y2  OBB  O  O2     0  -0.489  -1.2651  -0.2599   0.6561
 6Y2  CBE  C  CH2    0  -0.166   0.3435  -1.9123   1.1251
 6Y2  OBF  O  OH1    0  -0.664  -0.5908  -2.9491   0.9447
 6Y2  CAS  C  CH1    0   0.033   0.4850   1.4815  -0.7290
 6Y2  OAT  O  OH1    0  -0.643   1.3755   2.5564  -0.6688
 6Y2  NAP  N  NH1    0  -0.648  -1.4542   2.8932  -1.1843
 6Y2  CBI  C  C      0   0.529  -2.0734   4.0257  -0.7785
 6Y2  OBJ  O  O      0  -0.490  -2.1434   4.3641   0.3916
 6Y2  CBL  C  CH3    0  -0.783  -2.6792   4.8490  -1.8859
 6Y2  OAA  O  O2     0  -0.476  -3.0523   1.0685   0.2994
 6Y2  NAH  N  N      1   0.328  -7.6890  -1.9333  -0.2425
 6Y2  OAJ  O  O      0  -0.386  -7.6065  -3.0970  -0.5642
 6Y2  OAI  O  O     -1  -0.386  -8.7386  -1.3693  -0.0310
 6Y2  H1   H  HCR6   0   0.287  -5.3966   1.9338   0.6532
 6Y2  H2   H  HCR6   0   0.300  -7.4765   0.6577   0.4351
 6Y2  H3   H  HCR6   0   0.302  -5.1925  -2.8392  -0.5960
 6Y2  H4   H  HCR6   0   0.304  -3.1348  -1.5914  -0.3391
 6Y2  H5   H  HCH1   0   0.223  -1.9510   0.2363  -1.2210
 6Y2  H6   H  HCH1   0   0.285  -0.8645   2.3436   0.7125
 6Y2  H7   H  HCH1   0   0.250   1.1901   0.7317   1.1649
 6Y2  H8   H  HCH1   0   0.235  -0.1427  -1.1784  -0.8228
 6Y2  H9   H  HCH3   0   0.252   2.8251  -4.9345  -0.2416
 6Y2  H10  H  HCH3   0   0.265   1.3525  -4.2280  -0.8994
 6Y2  H11  H  HCH3   0   0.265   2.4741  -5.0563  -1.9740
 6Y2  H12  H  HNH1   0   0.400   3.7132  -3.0770   0.5520
 6Y2  H13  H  HCH1   0   0.274   4.4742  -0.9110  -1.3049
 6Y2  H14  H  HCH1   0   0.219   5.3840  -1.6074   1.5234
 6Y2  H15  H  HOH1   0   0.454   7.2599  -2.2282   0.4103
 6Y2  H16  H  HCH1   0   0.243   6.9934   0.1445   1.3541
 6Y2  H17  H  HOH1   0   0.458   7.1787   1.3473  -0.4927
 6Y2  H18  H  HCH1   0   0.219   4.8223   0.6118   2.2920
 6Y2  H19  H  HCH2   0   0.204   6.4611   2.4576   2.0022
 6Y2  H20  H  HCH2   0   0.200   5.6334   2.9500   0.5205
 6Y2  H21  H  HOH1   0   0.456   4.7945   4.0652   2.3503
 6Y2  H22  H  HCH1   0   0.182   3.0523  -0.6122   1.3833
 6Y2  H23  H  HCH2   0   0.203   1.3574  -2.2465   0.8874
 6Y2  H24  H  HCH2   0   0.213   0.3575  -1.5423   2.1594
 6Y2  H25  H  HOH1   0   0.459  -0.3448  -3.6773   1.5222
 6Y2  H26  H  HCH1   0   0.216   0.4118   1.0837  -1.7559
 6Y2  H27  H  HOH1   0   0.451   1.0768   3.2279  -1.2916
 6Y2  H28  H  HNH1   0   0.406  -1.4885   2.6606  -2.1654
 6Y2  H29  H  HCH3   0   0.271  -3.7663   4.7825  -1.8237
 6Y2  H30  H  HCH3   0   0.267  -2.4093   5.8957  -1.7544
 6Y2  H31  H  HCH3   0   0.252  -2.3765   4.5315  -2.8816

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
 6Y2  OBH  CBG  double    1.221  0.020  1.221
 6Y2  CBG  CBK  single    1.509  0.020  1.509
 6Y2  CBG  N2   single    1.349  0.020  1.349
 6Y2  O3   C3   single    1.400  0.020  1.400
 6Y2  O4   C4   single    1.406  0.020  1.406
 6Y2  OAJ  NAH  double    1.210  0.020  1.210
 6Y2  N2   C2   single    1.439  0.020  1.439
 6Y2  C2   C3   single    1.527  0.020  1.527
 6Y2  C2   C1   single    1.536  0.020  1.536
 6Y2  C3   C4   single    1.528  0.020  1.528
 6Y2  C4   C5   single    1.530  0.020  1.530
 6Y2  NAH  OAI  single    1.210  0.020  1.210
 6Y2  NAH  CAE  single    1.446  0.020  1.446
 6Y2  CAF  CAE  aromatic  1.387  0.020  1.387
 6Y2  CAF  CAG  aromatic  1.383  0.020  1.383
 6Y2  OBF  CBE  single    1.407  0.020  1.407
 6Y2  O1   C1   single    1.380  0.020  1.380
 6Y2  O1   CAW  single    1.412  0.020  1.412
 6Y2  CAE  CAD  aromatic  1.391  0.020  1.391
 6Y2  CBE  CBA  single    1.512  0.020  1.512
 6Y2  CAG  CAB  aromatic  1.395  0.020  1.395
 6Y2  C1   O5   single    1.396  0.020  1.396
 6Y2  CBA  CAW  single    1.536  0.020  1.536
 6Y2  CBA  OBB  single    1.416  0.020  1.416
 6Y2  O5   C5   single    1.412  0.020  1.412
 6Y2  C5   C6   single    1.512  0.020  1.512
 6Y2  C6   O6   single    1.406  0.020  1.406
 6Y2  CAW  CAS  single    1.526  0.020  1.526
 6Y2  OBB  CAL  single    1.391  0.020  1.391
 6Y2  CAD  CAC  aromatic  1.377  0.020  1.377
 6Y2  CAL  OAA  single    1.393  0.020  1.393
 6Y2  CAL  CAO  single    1.525  0.020  1.525
 6Y2  CAS  OAT  single    1.397  0.020  1.397
 6Y2  CAS  CAO  single    1.534  0.020  1.534
 6Y2  CAB  CAC  aromatic  1.396  0.020  1.396
 6Y2  CAB  OAA  single    1.345  0.020  1.345
 6Y2  CAO  NAP  single    1.439  0.020  1.439
 6Y2  NAP  CBI  single    1.353  0.020  1.353
 6Y2  CBI  CBL  single    1.507  0.020  1.507
 6Y2  CBI  OBJ  double    1.220  0.020  1.220
 6Y2  CAC  H1   single    0.930  0.020  1.080
 6Y2  CAD  H2   single    0.930  0.020  1.080
 6Y2  CAF  H3   single    0.930  0.020  1.080
 6Y2  CAG  H4   single    0.930  0.020  1.080
 6Y2  CAL  H5   single    0.970  0.020  1.090
 6Y2  CAO  H6   single    0.970  0.020  1.090
 6Y2  CAW  H7   single    0.970  0.020  1.090
 6Y2  CBA  H8   single    0.970  0.020  1.090
 6Y2  CBK  H9   single    0.970  0.020  1.090
 6Y2  CBK  H10  single    0.970  0.020  1.090
 6Y2  CBK  H11  single    0.970  0.020  1.090
 6Y2  N2   H12  single    0.860  0.020  1.020
 6Y2  C2   H13  single    0.970  0.020  1.090
 6Y2  C3   H14  single    0.970  0.020  1.090
 6Y2  O3   H15  single    0.850  0.020  0.980
 6Y2  C4   H16  single    0.970  0.020  1.090
 6Y2  O4   H17  single    0.850  0.020  0.980
 6Y2  C5   H18  single    0.970  0.020  1.090
 6Y2  C6   H19  single    0.970  0.020  1.090
 6Y2  C6   H20  single    0.970  0.020  1.090
 6Y2  O6   H21  single    0.850  0.020  0.980
 6Y2  C1   H22  single    0.970  0.020  1.090
 6Y2  CBE  H23  single    0.970  0.020  1.090
 6Y2  CBE  H24  single    0.970  0.020  1.090
 6Y2  OBF  H25  single    0.850  0.020  0.980
 6Y2  CAS  H26  single    0.970  0.020  1.090
 6Y2  OAT  H27  single    0.850  0.020  0.980
 6Y2  NAP  H28  single    0.860  0.020  1.020
 6Y2  CBL  H29  single    0.970  0.020  1.090
 6Y2  CBL  H30  single    0.970  0.020  1.090
 6Y2  CBL  H31  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
 6Y2  OAA  CAB  CAG  124.49  3.000
 6Y2  OAA  CAB  CAC  115.50  3.000
 6Y2  CAG  CAB  CAC  120.01  3.000
 6Y2  H1   CAC  CAD  120.06  3.000
 6Y2  H1   CAC  CAB  119.55  3.000
 6Y2  CAD  CAC  CAB  120.39  3.000
 6Y2  H2   CAD  CAE  121.35  3.000
 6Y2  H2   CAD  CAC  119.44  3.000
 6Y2  CAE  CAD  CAC  119.22  3.000
 6Y2  NAH  CAE  CAF  119.54  3.000
 6Y2  CAF  CAE  CAD  120.93  3.000
 6Y2  NAH  CAE  CAD  119.53  3.000
 6Y2  H3   CAF  CAG  118.97  3.000
 6Y2  H3   CAF  CAE  121.13  3.000
 6Y2  CAG  CAF  CAE  119.89  3.000
 6Y2  H4   CAG  CAF  118.41  3.000
 6Y2  H4   CAG  CAB  122.01  3.000
 6Y2  CAF  CAG  CAB  119.56  3.000
 6Y2  H5   CAL  OAA  110.06  3.000
 6Y2  H5   CAL  OBB  110.67  3.000
 6Y2  OAA  CAL  OBB  108.19  3.000
 6Y2  H5   CAL  CAO  110.25  3.000
 6Y2  OAA  CAL  CAO  107.98  3.000
 6Y2  OBB  CAL  CAO  109.63  3.000
 6Y2  H6   CAO  NAP  108.23  3.000
 6Y2  H6   CAO  CAS  109.03  3.000
 6Y2  NAP  CAO  CAS  110.37  3.000
 6Y2  H6   CAO  CAL  108.26  3.000
 6Y2  NAP  CAO  CAL  111.54  3.000
 6Y2  CAS  CAO  CAL  109.35  3.000
 6Y2  H7   CAW  CAS  109.32  3.000
 6Y2  H7   CAW  O1   111.42  3.000
 6Y2  CAS  CAW  O1   108.26  3.000
 6Y2  H7   CAW  CBA  109.62  3.000
 6Y2  CAS  CAW  CBA  109.15  3.000
 6Y2  O1   CAW  CBA  109.04  3.000
 6Y2  H8   CBA  CBE  108.67  3.000
 6Y2  H8   CBA  OBB  110.01  3.000
 6Y2  CBE  CBA  OBB  106.91  3.000
 6Y2  H8   CBA  CAW  107.95  3.000
 6Y2  OBB  CBA  CAW  109.48  3.000
 6Y2  CBE  CBA  CAW  113.79  3.000
 6Y2  H11  CBK  H10  107.68  3.000
 6Y2  H11  CBK  H9   108.96  3.000
 6Y2  H10  CBK  H9   107.62  3.000
 6Y2  H11  CBK  CBG  110.25  3.000
 6Y2  H10  CBK  CBG  109.02  3.000
 6Y2  H9   CBK  CBG  113.14  3.000
 6Y2  N2   CBG  OBH  123.44  3.000
 6Y2  N2   CBG  CBK  114.39  3.000
 6Y2  OBH  CBG  CBK  122.16  3.000
 6Y2  H12  N2   C2   117.39  3.000
 6Y2  H12  N2   CBG  117.84  3.000
 6Y2  C2   N2   CBG  124.66  3.000
 6Y2  H13  C2   C1   108.49  3.000
 6Y2  H13  C2   C3   109.72  3.000
 6Y2  C1   C2   C3   109.27  3.000
 6Y2  H13  C2   N2   108.56  3.000
 6Y2  C1   C2   N2   110.28  3.000
 6Y2  C3   C2   N2   110.48  3.000
 6Y2  H14  C3   C4   106.28  3.000
 6Y2  H14  C3   O3   110.79  3.000
 6Y2  C4   C3   O3   113.20  3.000
 6Y2  H14  C3   C2   107.94  3.000
 6Y2  C4   C3   C2   110.45  3.000
 6Y2  O3   C3   C2   108.07  3.000
 6Y2  H15  O3   C3   108.40  3.000
 6Y2  H16  C4   C5   108.08  3.000
 6Y2  H16  C4   O4   111.33  3.000
 6Y2  C5   C4   O4   112.30  3.000
 6Y2  H16  C4   C3   108.13  3.000
 6Y2  C5   C4   C3   108.36  3.000
 6Y2  O4   C4   C3   108.52  3.000
 6Y2  H17  O4   C4   109.10  3.000
 6Y2  H18  C5   O5   110.30  3.000
 6Y2  H18  C5   C6   108.03  3.000
 6Y2  O5   C5   C6   108.59  3.000
 6Y2  H18  C5   C4   107.50  3.000
 6Y2  C6   C5   C4   112.43  3.000
 6Y2  O5   C5   C4   109.97  3.000
 6Y2  H20  C6   H19  107.17  3.000
 6Y2  H20  C6   O6   111.64  3.000
 6Y2  H19  C6   O6   111.68  3.000
 6Y2  H20  C6   C5   109.52  3.000
 6Y2  H19  C6   C5   107.66  3.000
 6Y2  O6   C6   C5   109.07  3.000
 6Y2  H21  O6   C6   108.00  3.000
 6Y2  C1   O5   C5   112.96  3.000
 6Y2  H22  C1   O1   111.18  3.000
 6Y2  H22  C1   O5   109.34  3.000
 6Y2  O1   C1   O5   108.65  3.000
 6Y2  H22  C1   C2   108.53  3.000
 6Y2  O5   C1   C2   111.29  3.000
 6Y2  O1   C1   C2   107.86  3.000
 6Y2  C1   O1   CAW  117.65  3.000
 6Y2  CBA  OBB  CAL  112.98  3.000
 6Y2  H24  CBE  H23  107.20  3.000
 6Y2  H24  CBE  OBF  112.16  3.000
 6Y2  H23  CBE  OBF  111.25  3.000
 6Y2  H24  CBE  CBA  109.12  3.000
 6Y2  H23  CBE  CBA  108.94  3.000
 6Y2  OBF  CBE  CBA  108.11  3.000
 6Y2  H25  OBF  CBE  108.13  3.000
 6Y2  H26  CAS  OAT  111.08  3.000
 6Y2  H26  CAS  CAW  106.96  3.000
 6Y2  OAT  CAS  CAW  108.97  3.000
 6Y2  H26  CAS  CAO  107.86  3.000
 6Y2  OAT  CAS  CAO  111.14  3.000
 6Y2  CAW  CAS  CAO  110.75  3.000
 6Y2  H27  OAT  CAS  108.11  3.000
 6Y2  H28  NAP  CBI  117.98  3.000
 6Y2  H28  NAP  CAO  117.46  3.000
 6Y2  CBI  NAP  CAO  123.91  3.000
 6Y2  CBL  CBI  OBJ  122.02  3.000
 6Y2  OBJ  CBI  NAP  123.10  3.000
 6Y2  CBL  CBI  NAP  114.89  3.000
 6Y2  H31  CBL  H30  108.79  3.000
 6Y2  H31  CBL  H29  108.15  3.000
 6Y2  H30  CBL  H29  107.38  3.000
 6Y2  H31  CBL  CBI  113.65  3.000
 6Y2  H30  CBL  CBI  109.69  3.000
 6Y2  H29  CBL  CBI  108.99  3.000
 6Y2  CAL  OAA  CAB  119.99  3.000
 6Y2  OAI  NAH  OAJ  123.62  3.000
 6Y2  OAI  NAH  CAE  118.14  3.000
 6Y2  OAJ  NAH  CAE  118.24  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
 6Y2  CONST_01  CAE  CAF  CAG  CAB    0.00   0.0  0
 6Y2  CONST_02  CAE  CAD  CAC  CAB    0.00   0.0  0
 6Y2  CONST_03  CAF  CAE  CAD  CAC    0.00   0.0  0
 6Y2  CONST_04  CAF  CAG  CAB  CAC    0.00   0.0  0
 6Y2  CONST_05  CAG  CAF  CAE  CAD    0.00   0.0  0
 6Y2  CONST_06  CAG  CAB  CAC  CAD    0.00   0.0  0
 6Y2  CONST_07  NAH  CAE  CAD  CAC  180.00   0.0  0
 6Y2  CONST_08  OAA  CAB  CAC  CAD  180.00   0.0  0
 6Y2  CONST_09  OAA  CAB  CAG  CAF  180.00   0.0  0
 6Y2  CONST_10  NAH  CAE  CAF  CAG  180.00   0.0  0
 6Y2  CONST_11  H3   CAF  CAG  CAB  180.00   0.0  0
 6Y2  CONST_12  H2   CAD  CAC  CAB  180.00   0.0  0
 6Y2  CONST_13  H4   CAG  CAB  CAC  180.00   0.0  0
 6Y2  CONST_14  H1   CAC  CAD  CAE  180.00   0.0  0
 6Y2  CONST_15  OAJ  NAH  CAE  CAD  180.00   0.0  0
 6Y2  CONST_16  OAI  NAH  CAE  CAD    0.00   0.0  0
 6Y2  CONST_17  OAJ  NAH  CAE  CAF    0.00   0.0  0
 6Y2  CONST_18  OAI  NAH  CAE  CAF  180.00   0.0  0
 6Y2  CONST_19  CBL  CBI  NAP  CAO  180.00   0.0  0
 6Y2  CONST_20  OBJ  CBI  NAP  CAO    0.00   0.0  0
 6Y2  CONST_21  C2   N2   CBG  CBK  180.00   0.0  0
 6Y2  CONST_22  C2   N2   CBG  OBH    0.00   0.0  0
 6Y2  CONST_23  H12  N2   CBG  CBK    0.00   0.0  0
 6Y2  CONST_24  H28  NAP  CBI  OBJ  180.00   0.0  0
 6Y2  Var_01    H9   CBK  CBG  OBH  157.82  30.0  3
 6Y2  Var_02    H29  CBL  CBI  NAP  109.42  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
 6Y2  chir_01  CAL  OBB  OAA  CAO  negativ
 6Y2  chir_02  CAO  NAP  CAS  CAL  positiv
 6Y2  chir_03  CAW  O1   CAS  CBA  negativ
 6Y2  chir_04  CBA  OBB  CAW  CBE  negativ
 6Y2  chir_05  C2   N2   C1   C3   negativ
 6Y2  chir_06  C3   O3   C2   C4   positiv
 6Y2  chir_07  C4   O4   C3   C5   positiv
 6Y2  chir_08  C5   O5   C4   C6   negativ
 6Y2  chir_09  C1   O5   O1   C2   negativ
 6Y2  chir_10  CAS  OAT  CAO  CAW  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
 6Y2  plan-1  CAB  0.020
 6Y2  plan-1  CAC  0.020
 6Y2  plan-1  CAD  0.020
 6Y2  plan-1  CAE  0.020
 6Y2  plan-1  CAF  0.020
 6Y2  plan-1  CAG  0.020
 6Y2  plan-1  OAA  0.020
 6Y2  plan-1  NAH  0.020
 6Y2  plan-1  H1   0.020
 6Y2  plan-1  H2   0.020
 6Y2  plan-1  H3   0.020
 6Y2  plan-1  H4   0.020
 6Y2  plan-2  CBK  0.020
 6Y2  plan-2  CBG  0.020
 6Y2  plan-2  OBH  0.020
 6Y2  plan-2  N2   0.020
 6Y2  plan-2  C2   0.020
 6Y2  plan-2  H12  0.020
 6Y2  plan-3  CAO  0.020
 6Y2  plan-3  NAP  0.020
 6Y2  plan-3  CBI  0.020
 6Y2  plan-3  OBJ  0.020
 6Y2  plan-3  CBL  0.020
 6Y2  plan-3  H28  0.020
 6Y2  plan-4  CAE  0.020
 6Y2  plan-4  NAH  0.020
 6Y2  plan-4  OAJ  0.020
 6Y2  plan-4  OAI  0.020

