# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 08:43:40 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: 5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 C5Y  C5Y  "5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine"
  ligand  59  32  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C5Y
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
 C5Y  C15   C  CH2    0  -0.578  -15.7880   -6.0389  12.5158
 C5Y  C17   C  CH2    0  -0.412  -14.3181   -7.8908  11.6496
 C5Y  C20   C  CH2    0  -0.417  -11.4357  -10.2283  10.4385
 C5Y  C21   C  CH3    0  -0.659  -11.3872  -11.6622   9.9300
 C5Y  C24   C  CR15   0   0.003  -17.0772   -1.4369   8.5821
 C5Y  C26   C  CR15   0  -0.051  -15.9365   -0.6423   7.9585
 C5Y  C28   C  CR15   0   0.105  -13.9576   -3.0854   9.6744
 C5Y  C02   C  CR6    0   0.456  -11.5046   -3.7960   7.2740
 C5Y  C03   C  CR56   0   0.003  -12.5256   -3.3897   8.1527
 C5Y  C04   C  CR56   0   0.483  -13.1169   -2.1660   7.8803
 C5Y  C06   C  CR15   0   0.166  -14.8602   -0.7876   9.0450
 C5Y  C08   C  CR15   0  -0.021  -16.9268   -1.0909  10.0698
 C5Y  C09   C  CH2    0  -0.166  -17.4164   -2.1939  10.9766
 C5Y  C14   C  C      0   0.591  -15.9050   -4.6215  13.0117
 C5Y  C16   C  CH2    0  -0.425  -14.3699   -6.4633  12.1767
 C5Y  C18   C  CH2    0  -0.410  -12.9073   -8.3374  11.2941
 C5Y  C19   C  CH2    0  -0.404  -12.8474   -9.7687  10.7772
 C5Y  C31   C  CR16   0   0.038  -11.8487   -1.8345   6.1197
 C5Y  N01   N  NH2    0  -0.817  -10.8441   -4.9458   7.4187
 C5Y  N05   N  NR5    0  -0.537  -14.0459   -1.9877   8.8627
 C5Y  N29   N  N      0  -0.454  -13.0683   -3.9495   9.2788
 C5Y  N30   N  N      0  -0.459  -12.8173   -1.3452   6.8744
 C5Y  N32   N  N      0  -0.471  -11.1921   -2.9833   6.2583
 C5Y  O07   O  O      0  -0.489  -15.5280   -0.8743  10.2615
 C5Y  O10   O  O2     0  -0.611  -17.0884   -1.8763  12.3114
 C5Y  O12   O  O      0  -0.764  -19.2102   -2.8562  13.3816
 C5Y  O13   O  O2     0  -0.610  -17.1760   -4.2792  13.2040
 C5Y  O22   O  O      0  -0.445  -14.9687   -3.8857  13.1971
 C5Y  O23   O  OP    -1  -0.753  -17.1017   -2.2029  14.7966
 C5Y  O27   O  OH1    0  -0.655  -16.3417    0.6923   7.8460
 C5Y  P11   P  P      0   1.365  -17.7389   -2.7090  13.5539
 C5Y  H151  H  HCH2   0   0.266  -16.4370   -6.1440  11.6405
 C5Y  H152  H  HCH2   0   0.270  -16.2169   -6.7022  13.2746
 C5Y  H172  H  HCH2   0   0.210  -14.9609   -7.9763  10.7668
 C5Y  H171  H  HCH2   0   0.210  -14.7379   -8.5721  12.3977
 C5Y  H201  H  HCH2   0   0.209  -10.8028  -10.1319  11.3262
 C5Y  H202  H  HCH2   0   0.209  -11.0074   -9.5576   9.6873
 C5Y  H212  H  HCH3   0   0.224  -10.3681  -11.9714   9.6952
 C5Y  H213  H  HCH3   0   0.215  -11.7801  -12.3576  10.6741
 C5Y  H211  H  HCH3   0   0.214  -11.9854  -11.7788   9.0246
 C5Y  H261  H  HCR5   0   0.265  -15.6095   -1.0585   6.9996
 C5Y  H281  H  HCR5   0   0.294  -14.5643   -3.1928  10.5585
 C5Y  H061  H  HCR5   0   0.282  -14.1774    0.0680   9.0470
 C5Y  H081  H  HCR5   0   0.245  -17.4626   -0.1613  10.2945
 C5Y  H091  H  HCH2   0   0.232  -18.4986   -2.2971  10.8374
 C5Y  H092  H  HCH2   0   0.212  -16.9579   -3.1450  10.6778
 C5Y  H162  H  HCH2   0   0.221  -13.7326   -6.3789  13.0609
 C5Y  H161  H  HCH2   0   0.227  -13.9490   -5.7882  11.4262
 C5Y  H182  H  HCH2   0   0.207  -12.2638   -8.2427  12.1756
 C5Y  H181  H  HCH2   0   0.207  -12.4911   -7.6595  10.5403
 C5Y  H192  H  HCH2   0   0.206  -13.4833   -9.8607   9.8899
 C5Y  H191  H  HCH2   0   0.205  -13.2762  -10.4423  11.5276
 C5Y  H311  H  HCR6   0   0.249  -11.5435   -1.2228   5.2772
 C5Y  H012  H  HNH2   0   0.402  -10.0989   -5.1864   6.7881
 C5Y  H011  H  HNH2   0   0.410  -11.0390   -5.5640   8.1868
 C5Y  H271  H  HOH1   0   0.460  -15.6395    1.1924   7.4171
 C5Y  O25   O  OH1    0  -0.651  -18.3111   -1.1011   8.0253
 C5Y  H251  H  HOH1   0   0.459  -18.9485   -1.7828   8.2584
 C5Y  H241  H  HCR5   0   0.240  -16.8527   -2.5042   8.4420

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
 C5Y  N32  C31   aromatic  1.330  0.020  1.330
 C5Y  N32  C02   aromatic  1.338  0.020  1.338
 C5Y  C31  N30   aromatic  1.322  0.020  1.322
 C5Y  N01  C02   single    1.334  0.020  1.334
 C5Y  C02  C03   aromatic  1.407  0.020  1.407
 C5Y  N30  C04   aromatic  1.332  0.020  1.332
 C5Y  C03  C04   aromatic  1.386  0.020  1.386
 C5Y  C03  N29   aromatic  1.370  0.020  1.370
 C5Y  C04  N05   aromatic  1.364  0.020  1.364
 C5Y  O27  C26   single    1.399  0.020  1.399
 C5Y  C26  C24   single    1.524  0.020  1.524
 C5Y  C26  C06   single    1.536  0.020  1.536
 C5Y  O25  C24   single    1.395  0.020  1.395
 C5Y  N29  C28   aromatic  1.302  0.020  1.302
 C5Y  C24  C08   single    1.535  0.020  1.535
 C5Y  N05  C06   single    1.462  0.020  1.462
 C5Y  N05  C28   aromatic  1.368  0.020  1.368
 C5Y  C06  O07   single    1.390  0.020  1.390
 C5Y  C08  O07   single    1.428  0.020  1.428
 C5Y  C08  C09   single    1.510  0.020  1.510
 C5Y  C20  C21   single    1.522  0.020  1.522
 C5Y  C20  C19   single    1.523  0.020  1.523
 C5Y  C09  O10   single    1.411  0.020  1.411
 C5Y  C18  C19   single    1.523  0.020  1.523
 C5Y  C18  C17   single    1.522  0.020  1.522
 C5Y  C17  C16   single    1.523  0.020  1.523
 C5Y  O10  P11   single    1.631  0.020  1.631
 C5Y  C15  C16   single    1.519  0.020  1.519
 C5Y  C15  C14   single    1.506  0.020  1.506
 C5Y  O22  C14   double    1.205  0.020  1.205
 C5Y  C14  O13   single    1.330  0.020  1.330
 C5Y  O12  P11   deloc     1.489  0.020  1.489
 C5Y  P11  O13   single    1.704  0.020  1.704
 C5Y  P11  O23   deloc     1.485  0.020  1.485
 C5Y  C15  H151  single    0.970  0.020  1.090
 C5Y  C15  H152  single    0.970  0.020  1.090
 C5Y  C17  H172  single    0.970  0.020  1.090
 C5Y  C17  H171  single    0.970  0.020  1.090
 C5Y  C20  H201  single    0.970  0.020  1.090
 C5Y  C20  H202  single    0.970  0.020  1.090
 C5Y  C21  H212  single    0.970  0.020  1.090
 C5Y  C21  H213  single    0.970  0.020  1.090
 C5Y  C21  H211  single    0.970  0.020  1.090
 C5Y  C24  H241  single    0.970  0.020  1.090
 C5Y  C26  H261  single    0.970  0.020  1.090
 C5Y  C28  H281  single    0.930  0.020  1.080
 C5Y  C06  H061  single    0.970  0.020  1.090
 C5Y  C08  H081  single    0.970  0.020  1.090
 C5Y  C09  H091  single    0.970  0.020  1.090
 C5Y  C09  H092  single    0.970  0.020  1.090
 C5Y  C16  H162  single    0.970  0.020  1.090
 C5Y  C16  H161  single    0.970  0.020  1.090
 C5Y  C18  H182  single    0.970  0.020  1.090
 C5Y  C18  H181  single    0.970  0.020  1.090
 C5Y  C19  H192  single    0.970  0.020  1.090
 C5Y  C19  H191  single    0.970  0.020  1.090
 C5Y  C31  H311  single    0.930  0.020  1.080
 C5Y  N01  H012  single    0.860  0.020  1.020
 C5Y  N01  H011  single    0.860  0.020  1.020
 C5Y  O25  H251  single    0.850  0.020  0.980
 C5Y  O27  H271  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
 C5Y  H152  C15  H151  105.28  3.000
 C5Y  H152  C15  C16   110.56  3.000
 C5Y  H151  C15  C16   110.38  3.000
 C5Y  H152  C15  C14   108.14  3.000
 C5Y  H151  C15  C14   107.91  3.000
 C5Y  C16   C15  C14   114.15  3.000
 C5Y  H171  C17  H172  106.08  3.000
 C5Y  H171  C17  C18   109.40  3.000
 C5Y  H172  C17  C18   109.44  3.000
 C5Y  H171  C17  C16   109.49  3.000
 C5Y  H172  C17  C16   109.40  3.000
 C5Y  C18   C17  C16   112.80  3.000
 C5Y  H202  C20  H201  106.05  3.000
 C5Y  H202  C20  C19   109.31  3.000
 C5Y  H201  C20  C19   109.22  3.000
 C5Y  H202  C20  C21   109.60  3.000
 C5Y  H201  C20  C21   109.60  3.000
 C5Y  C19   C20  C21   112.84  3.000
 C5Y  H211  C21  H213  107.46  3.000
 C5Y  H211  C21  H212  107.65  3.000
 C5Y  H213  C21  H212  107.61  3.000
 C5Y  H211  C21  C20   111.12  3.000
 C5Y  H213  C21  C20   111.16  3.000
 C5Y  H212  C21  C20   111.64  3.000
 C5Y  H241  C24  O25   111.31  3.000
 C5Y  H241  C24  C08   108.81  3.000
 C5Y  O25   C24  C08   114.80  3.000
 C5Y  H241  C24  C26   107.53  3.000
 C5Y  C08   C24  C26   101.87  3.000
 C5Y  O25   C24  C26   111.92  3.000
 C5Y  H261  C26  O27   112.24  3.000
 C5Y  H261  C26  C06   111.97  3.000
 C5Y  O27   C26  C06   110.48  3.000
 C5Y  H261  C26  C24   112.56  3.000
 C5Y  C06   C26  C24   100.71  3.000
 C5Y  O27   C26  C24   108.27  3.000
 C5Y  H281  C28  N29   124.60  3.000
 C5Y  H281  C28  N05   122.04  3.000
 C5Y  N29   C28  N05   113.35  3.000
 C5Y  N32   C02  N01   119.36  3.000
 C5Y  N01   C02  C03   122.71  3.000
 C5Y  N32   C02  C03   117.92  3.000
 C5Y  N29   C03  C04   110.70  3.000
 C5Y  N29   C03  C02   133.07  3.000
 C5Y  C04   C03  C02   116.22  3.000
 C5Y  N30   C04  N05   128.06  3.000
 C5Y  N05   C04  C03   105.33  3.000
 C5Y  N30   C04  C03   126.60  3.000
 C5Y  H061  C06  O07   110.29  3.000
 C5Y  H061  C06  N05   107.13  3.000
 C5Y  O07   C06  N05   108.99  3.000
 C5Y  H061  C06  C26   111.37  3.000
 C5Y  O07   C06  C26   106.75  3.000
 C5Y  N05   C06  C26   112.31  3.000
 C5Y  H081  C08  O07   108.81  3.000
 C5Y  H081  C08  C09   109.75  3.000
 C5Y  O07   C08  C09   110.35  3.000
 C5Y  H081  C08  C24   110.00  3.000
 C5Y  C09   C08  C24   112.69  3.000
 C5Y  O07   C08  C24   105.09  3.000
 C5Y  H092  C09  H091  107.24  3.000
 C5Y  H092  C09  O10   110.83  3.000
 C5Y  H091  C09  O10   111.77  3.000
 C5Y  H092  C09  C08   109.52  3.000
 C5Y  H091  C09  C08   108.22  3.000
 C5Y  O10   C09  C08   109.18  3.000
 C5Y  O22   C14  O13   124.26  3.000
 C5Y  O13   C14  C15   111.35  3.000
 C5Y  O22   C14  C15   124.39  3.000
 C5Y  H161  C16  H162  106.44  3.000
 C5Y  H161  C16  C17   109.15  3.000
 C5Y  H162  C16  C17   109.42  3.000
 C5Y  H161  C16  C15   109.88  3.000
 C5Y  H162  C16  C15   110.01  3.000
 C5Y  C17   C16  C15   111.78  3.000
 C5Y  H181  C18  H182  106.08  3.000
 C5Y  H181  C18  C19   109.45  3.000
 C5Y  H182  C18  C19   109.35  3.000
 C5Y  H181  C18  C17   109.34  3.000
 C5Y  H182  C18  C17   109.34  3.000
 C5Y  C19   C18  C17   113.05  3.000
 C5Y  H191  C19  H192  106.01  3.000
 C5Y  H191  C19  C18   109.26  3.000
 C5Y  H192  C19  C18   109.33  3.000
 C5Y  H191  C19  C20   109.25  3.000
 C5Y  H192  C19  C20   109.43  3.000
 C5Y  C18   C19  C20   113.30  3.000
 C5Y  H311  C31  N32   115.40  3.000
 C5Y  H311  C31  N30   116.15  3.000
 C5Y  N32   C31  N30   128.45  3.000
 C5Y  H011  N01  H012  118.42  3.000
 C5Y  H011  N01  C02   121.14  3.000
 C5Y  H012  N01  C02   120.34  3.000
 C5Y  C06   N05  C04   125.21  3.000
 C5Y  C06   N05  C28   128.37  3.000
 C5Y  C04   N05  C28   106.18  3.000
 C5Y  C03   N29  C28   104.44  3.000
 C5Y  C31   N30  C04   111.58  3.000
 C5Y  C31   N32  C02   119.23  3.000
 C5Y  C08   O07  C06   111.24  3.000
 C5Y  P11   O10  C09   120.87  3.000
 C5Y  P11   O13  C14   125.62  3.000
 C5Y  H271  O27  C26   108.66  3.000
 C5Y  O23   P11  O13   110.12  3.000
 C5Y  O23   P11  O12   123.68  3.000
 C5Y  O13   P11  O12   102.22  3.000
 C5Y  O23   P11  O10   107.00  3.000
 C5Y  O13   P11  O10   100.50  3.000
 C5Y  O12   P11  O10   110.88  3.000
 C5Y  H251  O25  C24   108.59  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
 C5Y  CONST_01  C02   C03  N29  C28   180.00   0.0  0
 C5Y  CONST_02  C04   C03  N29  C28     0.00   0.0  0
 C5Y  CONST_03  N30   C04  N05  C28   180.00   0.0  0
 C5Y  CONST_04  C03   C04  N05  C28     0.00   0.0  0
 C5Y  CONST_05  N30   C31  N32  C02     0.00   0.0  0
 C5Y  CONST_06  N30   C04  C03  C02     0.00   0.0  0
 C5Y  CONST_07  N05   C04  C03  C02   180.00   0.0  0
 C5Y  CONST_08  C31   N32  C02  C03     0.00   0.0  0
 C5Y  CONST_09  C31   N30  C04  C03     0.00   0.0  0
 C5Y  CONST_10  N05   C28  N29  C03     0.00   0.0  0
 C5Y  CONST_11  N32   C31  N30  C04     0.00   0.0  0
 C5Y  CONST_12  N32   C02  C03  C04     0.00   0.0  0
 C5Y  CONST_13  N29   C28  N05  C04     0.00   0.0  0
 C5Y  CONST_14  N05   C04  N30  C31   180.00   0.0  0
 C5Y  CONST_15  N29   C03  C04  N05     0.00   0.0  0
 C5Y  CONST_16  N32   C02  C03  N29   180.00   0.0  0
 C5Y  CONST_17  N30   C04  C03  N29   180.00   0.0  0
 C5Y  CONST_18  C06   N05  C04  C03   180.00   0.0  0
 C5Y  CONST_19  N30   C04  N05  C06     0.00   0.0  0
 C5Y  CONST_20  N29   C28  N05  C06   180.00   0.0  0
 C5Y  CONST_21  N01   C02  C03  C04   180.00   0.0  0
 C5Y  CONST_22  N01   C02  N32  C31   180.00   0.0  0
 C5Y  CONST_23  N29   C03  C02  N01     0.00   0.0  0
 C5Y  CONST_24  H311  C31  N32  C02   180.00   0.0  0
 C5Y  CONST_25  H281  C28  N29  C03   180.00   0.0  0
 C5Y  CONST_26  H311  C31  N30  C04   180.00   0.0  0
 C5Y  CONST_27  H281  C28  N05  C04   180.00   0.0  0
 C5Y  CONST_28  H281  C28  N05  C06     0.00   0.0  0
 C5Y  CONST_29  H012  N01  C02  C03   180.00   0.0  0
 C5Y  CONST_30  H011  N01  C02  C03     0.00   0.0  0
 C5Y  CONST_31  H012  N01  C02  N32     0.00   0.0  0
 C5Y  CONST_32  H011  N01  C02  N32   180.00   0.0  0
 C5Y  Var_01    P11   O10  C09  C08   167.50  30.0  3
 C5Y  Var_02    C18   C17  C16  C15   179.65  30.0  2
 C5Y  Var_03    P11   O13  C14  C15  -171.19  30.0  3
 C5Y  Var_04    C20   C19  C18  C17  -179.18  30.0  3
 C5Y  Var_05    C14   C15  C16  C17  -178.61  30.0  2
 C5Y  Var_06    C18   C19  C20  C21   179.70  30.0  3
 C5Y  Var_07    O12   P11  O10  C09   -47.23  30.0  3
 C5Y  Var_08    O13   P11  O10  C09    60.28  30.0  3
 C5Y  Var_09    O23   P11  O10  C09   175.27  30.0  3
 C5Y  Var_10    O10   P11  O13  C14    54.35  30.0  1
 C5Y  Var_11    O12   P11  O13  C14   168.62  30.0  1
 C5Y  Var_12    O23   P11  O13  C14   -58.26  30.0  1
 C5Y  Var_13    C19   C18  C17  C16   179.52  30.0  1
 C5Y  Var_14    O22   C14  C15  C16    -3.54  30.0  3
 C5Y  Var_15    O13   C14  C15  C16   175.71  30.0  3
 C5Y  Var_16    P11   O13  C14  O22     8.05  30.0  3
 C5Y  Var_17    H172  C17  C16  C15    57.59  30.0  2
 C5Y  Var_18    H171  C17  C16  C15   -58.27  30.0  2
 C5Y  Var_19    H192  C19  C18  C17    58.49  30.0  3
 C5Y  Var_20    H191  C19  C18  C17   -57.12  30.0  3
 C5Y  Var_21    H151  C15  C16  C17   -56.86  30.0  2
 C5Y  Var_22    H152  C15  C16  C17    59.22  30.0  2
 C5Y  Var_23    H182  C18  C19  C20   -57.12  30.0  1
 C5Y  Var_24    H181  C18  C19  C20    58.68  30.0  1
 C5Y  Var_25    H192  C19  C20  C21   -58.02  30.0  3
 C5Y  Var_26    H191  C19  C20  C21    57.63  30.0  3
 C5Y  Var_27    H162  C16  C15  C14    59.62  30.0  3
 C5Y  Var_28    H161  C16  C15  C14   -57.26  30.0  3
 C5Y  Var_29    H182  C18  C17  C16    57.45  30.0  1
 C5Y  Var_30    H181  C18  C17  C16   -58.28  30.0  1
 C5Y  Var_31    H201  C20  C19  C18    57.54  30.0  1
 C5Y  Var_32    H202  C20  C19  C18   -58.08  30.0  1
 C5Y  Var_33    H162  C16  C17  C18   -58.24  30.0  3
 C5Y  Var_34    H161  C16  C17  C18    57.88  30.0  3
 C5Y  Var_35    H212  C21  C20  C19  -179.91  30.0  3
 C5Y  Var_36    H213  C21  C20  C19   -59.73  30.0  3
 C5Y  Var_37    H211  C21  C20  C19    59.90  30.0  3
 C5Y  Var_38    H172  C17  C18  C19   -58.44  30.0  3
 C5Y  Var_39    H171  C17  C18  C19    57.39  30.0  3
 C5Y  Var_40    H151  C15  C14  O13    52.61  30.0  2
 C5Y  Var_41    H152  C15  C14  O13   -60.80  30.0  2
 C5Y  Var_42    H151  C15  C14  O22  -126.64  30.0  2
 C5Y  Var_43    H152  C15  C14  O22   119.95  30.0  2
 C5Y  Var_44    H091  C09  O10  P11    47.79  30.0  2
 C5Y  Var_45    H092  C09  O10  P11   -71.78  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
 C5Y  chir_01  C24  C26  O25  C08  positiv
 C5Y  chir_02  C26  O27  C06  C24  negativ
 C5Y  chir_03  C06  O07  N05  C26  negativ
 C5Y  chir_04  C08  O07  C09  C24  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
 C5Y  plan-1  C28   0.020
 C5Y  plan-1  C02   0.020
 C5Y  plan-1  C03   0.020
 C5Y  plan-1  C04   0.020
 C5Y  plan-1  C06   0.020
 C5Y  plan-1  C31   0.020
 C5Y  plan-1  N01   0.020
 C5Y  plan-1  N05   0.020
 C5Y  plan-1  N29   0.020
 C5Y  plan-1  N30   0.020
 C5Y  plan-1  N32   0.020
 C5Y  plan-1  H281  0.020
 C5Y  plan-1  H311  0.020
 C5Y  plan-2  C02   0.020
 C5Y  plan-2  N01   0.020
 C5Y  plan-2  H012  0.020
 C5Y  plan-2  H011  0.020
 C5Y  plan-3  C15   0.020
 C5Y  plan-3  C14   0.020
 C5Y  plan-3  O13   0.020
 C5Y  plan-3  O22   0.020

