# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 23 00:18:06 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  60  32  .  2022-09-16  2022-11-17
;
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  -0.586  -15.8347   -5.8792  12.6861
 C5Y  C17   C  CH2   0  -0.415  -14.3307   -7.6553  11.7202
 C5Y  C20   C  CH2   0  -0.418  -11.4073   -9.7883  10.2524
 C5Y  C21   C  CH3   0  -0.659  -11.3220  -11.1721   9.6235
 C5Y  C24   C  CH1   0   0.003  -17.0526   -1.5198   8.5619
 C5Y  C26   C  CH1   0  -0.057  -15.8229   -0.8475   7.9614
 C5Y  C28   C  CR15  0   0.112  -14.1494   -3.5224   9.5386
 C5Y  C02   C  CR6   0   0.459  -11.4976   -4.2066   7.3508
 C5Y  C03   C  CR56  0   0.001  -12.5706   -3.7961   8.1636
 C5Y  C04   C  CR56  0   0.483  -13.0211   -2.4991   7.9738
 C5Y  C06   C  CH1   0   0.168  -14.7846   -1.1003   9.0671
 C5Y  C08   C  CH1   0  -0.018  -16.8891   -1.1709  10.0484
 C5Y  C09   C  CH2   0  -0.190  -17.5681   -2.1653  10.9540
 C5Y  C14   C  C     0   0.594  -15.9769   -4.4664  13.1640
 C5Y  C16   C  CH2   0  -0.432  -14.4037   -6.2764  12.3639
 C5Y  C18   C  CH2   0  -0.414  -12.9144   -8.0328  11.3078
 C5Y  C19   C  CH2   0  -0.405  -12.8239   -9.4111  10.6659
 C5Y  C31   C  CR16  0   0.040  -11.5411   -2.1089   6.4026
 C5Y  N01   N  NH2   0  -0.817  -10.9664   -5.4283   7.4199
 C5Y  N05   N  NR5   0  -0.536  -14.0423   -2.3384   8.8640
 C5Y  N29   N  N     0  -0.454  -13.2913   -4.4191   9.1479
 C5Y  N30   N  N     0  -0.458  -12.5440   -1.6098   7.1049
 C5Y  N32   N  N     0  -0.470  -11.0056   -3.3248   6.4731
 C5Y  O07   O  O2    0  -0.490  -15.4835   -1.1836  10.2720
 C5Y  O10   O  O2    0  -0.581  -17.2622   -1.8238  12.3107
 C5Y  O12   O  O     0  -0.668  -19.3606   -2.7447  13.5842
 C5Y  O13   O  O2    0  -0.594  -17.2889   -4.1512  13.3597
 C5Y  O22   O  O     0  -0.394  -15.0961   -3.6784  13.3421
 C5Y  O23   O  OH1   0  -0.715  -17.1405   -1.9460  14.7220
 C5Y  O27   O  OH1   0  -0.654  -16.0883    0.5195   7.8329
 C5Y  P11   P  P     0   1.486  -17.8966   -2.6389  13.5158
 C5Y  H151  H  HCH2  0   0.282  -16.4710   -5.9887  11.8015
 C5Y  H152  H  HCH2  0   0.289  -16.2685   -6.5449  13.4395
 C5Y  H172  H  HCH2  0   0.213  -14.9809   -7.6795  10.8390
 C5Y  H171  H  HCH2  0   0.215  -14.7262   -8.4072  12.4111
 C5Y  H201  H  HCH2  0   0.210  -10.7522   -9.7411  11.1277
 C5Y  H202  H  HCH2  0   0.210  -11.0259   -9.0415   9.5486
 C5Y  H212  H  HCH3  0   0.225  -10.2997  -11.4210   9.3368
 C5Y  H213  H  HCH3  0   0.215  -11.6677  -11.9418  10.3160
 C5Y  H211  H  HCH3  0   0.215  -11.9415  -11.2352   8.7270
 C5Y  H241  H  HCH1  0   0.247  -16.9305   -2.6056   8.4391
 C5Y  H261  H  HCH1  0   0.269  -15.5198   -1.3028   7.0122
 C5Y  H281  H  HCR5  0   0.296  -14.8751   -3.6700  10.3207
 C5Y  H061  H  HCH1  0   0.282  -14.0470   -0.2927   9.1089
 C5Y  H081  H  HCH1  0   0.257  -17.2844   -0.1668  10.2425
 C5Y  H091  H  HCH2  0   0.266  -18.6473   -2.1226  10.7832
 C5Y  H092  H  HCH2  0   0.250  -17.2281   -3.1810  10.7309
 C5Y  H162  H  HCH2  0   0.231  -13.7970   -6.2611  13.2729
 C5Y  H161  H  HCH2  0   0.235  -13.9594   -5.5467  11.6829
 C5Y  H182  H  HCH2  0   0.209  -12.2580   -7.9952  12.1839
 C5Y  H181  H  HCH2  0   0.208  -12.5320   -7.2806  10.6084
 C5Y  H192  H  HCH2  0   0.206  -13.4792   -9.4479   9.7885
 C5Y  H191  H  HCH2  0   0.206  -13.2100  -10.1624  11.3635
 C5Y  H311  H  HCR6  0   0.250  -11.0923   -1.4445   5.6717
 C5Y  H012  H  HNH2  0   0.403  -10.1705   -5.6677   6.8539
 C5Y  H011  H  HNH2  0   0.412  -11.2823   -6.0939   8.1037
 C5Y  H1    H  HOH1  0   0.508  -17.6528   -1.9177  15.5429
 C5Y  H271  H  HOH1  0   0.462  -15.3363    0.9414   7.4040
 C5Y  O25   O  OH1   0  -0.648  -18.2343   -1.0669   7.9812
 C5Y  H251  H  HOH1  0   0.462  -18.9335   -1.7008   8.1675

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    1.398  0.020  1.398
 C5Y  C26  C24   single    1.525  0.020  1.525
 C5Y  C26  C06   single    1.538  0.020  1.538
 C5Y  O25  C24   single    1.392  0.020  1.392
 C5Y  N29  C28   aromatic  1.301  0.020  1.301
 C5Y  C24  C08   single    1.536  0.020  1.536
 C5Y  N05  C06   single    1.458  0.020  1.458
 C5Y  N05  C28   aromatic  1.367  0.020  1.367
 C5Y  C06  O07   single    1.395  0.020  1.395
 C5Y  C08  O07   single    1.423  0.020  1.423
 C5Y  C08  C09   single    1.507  0.020  1.507
 C5Y  C20  C21   single    1.522  0.020  1.522
 C5Y  C20  C19   single    1.523  0.020  1.523
 C5Y  C09  O10   single    1.432  0.020  1.432
 C5Y  C18  C19   single    1.523  0.020  1.523
 C5Y  C18  C17   single    1.523  0.020  1.523
 C5Y  C17  C16   single    1.524  0.020  1.524
 C5Y  O10  P11   single    1.587  0.020  1.587
 C5Y  C15  C16   single    1.520  0.020  1.520
 C5Y  C15  C14   single    1.498  0.020  1.498
 C5Y  O22  C14   double    1.195  0.020  1.195
 C5Y  C14  O13   single    1.363  0.020  1.363
 C5Y  O12  P11   double    1.470  0.020  1.470
 C5Y  P11  O13   single    1.637  0.020  1.637
 C5Y  P11  O23   single    1.583  0.020  1.583
 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  O23  H1    single    0.850  0.020  0.980
 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  105.35  3.000
 C5Y  H152  C15  C16   111.10  3.000
 C5Y  H151  C15  C16   110.47  3.000
 C5Y  H152  C15  C14   108.44  3.000
 C5Y  H151  C15  C14   107.26  3.000
 C5Y  C16   C15  C14   113.80  3.000
 C5Y  H171  C17  H172  106.15  3.000
 C5Y  H171  C17  C18   109.67  3.000
 C5Y  H172  C17  C18   109.20  3.000
 C5Y  H171  C17  C16   109.73  3.000
 C5Y  H172  C17  C16   109.36  3.000
 C5Y  C18   C17  C16   112.54  3.000
 C5Y  H202  C20  H201  106.04  3.000
 C5Y  H202  C20  C19   109.24  3.000
 C5Y  H201  C20  C19   109.21  3.000
 C5Y  H202  C20  C21   109.57  3.000
 C5Y  H201  C20  C21   109.64  3.000
 C5Y  C19   C20  C21   112.91  3.000
 C5Y  H211  C21  H213  107.49  3.000
 C5Y  H211  C21  H212  107.63  3.000
 C5Y  H213  C21  H212  107.62  3.000
 C5Y  H211  C21  C20   111.11  3.000
 C5Y  H213  C21  C20   111.17  3.000
 C5Y  H212  C21  C20   111.62  3.000
 C5Y  H241  C24  O25   111.65  3.000
 C5Y  H241  C24  C08   108.70  3.000
 C5Y  O25   C24  C08   114.85  3.000
 C5Y  H241  C24  C26   107.57  3.000
 C5Y  C08   C24  C26   101.26  3.000
 C5Y  O25   C24  C26   112.13  3.000
 C5Y  H261  C26  O27   112.28  3.000
 C5Y  H261  C26  C06   111.59  3.000
 C5Y  O27   C26  C06   110.79  3.000
 C5Y  H261  C26  C24   112.41  3.000
 C5Y  C06   C26  C24   100.89  3.000
 C5Y  O27   C26  C24   108.31  3.000
 C5Y  H281  C28  N29   124.60  3.000
 C5Y  H281  C28  N05   122.00  3.000
 C5Y  N29   C28  N05   113.40  3.000
 C5Y  N32   C02  N01   119.42  3.000
 C5Y  N01   C02  C03   122.74  3.000
 C5Y  N32   C02  C03   117.84  3.000
 C5Y  N29   C03  C04   110.66  3.000
 C5Y  N29   C03  C02   133.12  3.000
 C5Y  C04   C03  C02   116.21  3.000
 C5Y  N30   C04  N05   127.97  3.000
 C5Y  N05   C04  C03   105.32  3.000
 C5Y  N30   C04  C03   126.71  3.000
 C5Y  H061  C06  O07   110.40  3.000
 C5Y  H061  C06  N05   106.79  3.000
 C5Y  O07   C06  N05   108.94  3.000
 C5Y  H061  C06  C26   111.18  3.000
 C5Y  O07   C06  C26   107.01  3.000
 C5Y  N05   C06  C26   112.53  3.000
 C5Y  H081  C08  O07   109.65  3.000
 C5Y  H081  C08  C09   109.61  3.000
 C5Y  O07   C08  C09   110.17  3.000
 C5Y  H081  C08  C24   109.94  3.000
 C5Y  C09   C08  C24   112.58  3.000
 C5Y  O07   C08  C24   104.78  3.000
 C5Y  H092  C09  H091  108.12  3.000
 C5Y  H092  C09  O10   110.37  3.000
 C5Y  H091  C09  O10   110.46  3.000
 C5Y  H092  C09  C08   110.50  3.000
 C5Y  H091  C09  C08   108.97  3.000
 C5Y  O10   C09  C08   108.41  3.000
 C5Y  O22   C14  O13   122.36  3.000
 C5Y  O13   C14  C15   110.80  3.000
 C5Y  O22   C14  C15   126.82  3.000
 C5Y  H161  C16  H162  106.45  3.000
 C5Y  H161  C16  C17   108.76  3.000
 C5Y  H162  C16  C17   109.73  3.000
 C5Y  H161  C16  C15   109.91  3.000
 C5Y  H162  C16  C15   110.05  3.000
 C5Y  C17   C16  C15   111.79  3.000
 C5Y  H181  C18  H182  106.13  3.000
 C5Y  H181  C18  C19   109.35  3.000
 C5Y  H182  C18  C19   109.42  3.000
 C5Y  H181  C18  C17   109.10  3.000
 C5Y  H182  C18  C17   109.41  3.000
 C5Y  C19   C18  C17   113.18  3.000
 C5Y  H191  C19  H192  106.03  3.000
 C5Y  H191  C19  C18   109.35  3.000
 C5Y  H192  C19  C18   109.41  3.000
 C5Y  H191  C19  C20   109.31  3.000
 C5Y  H192  C19  C20   109.30  3.000
 C5Y  C18   C19  C20   113.19  3.000
 C5Y  H311  C31  N32   115.40  3.000
 C5Y  H311  C31  N30   116.13  3.000
 C5Y  N32   C31  N30   128.47  3.000
 C5Y  H011  N01  H012  118.30  3.000
 C5Y  H011  N01  C02   121.10  3.000
 C5Y  H012  N01  C02   120.27  3.000
 C5Y  C06   N05  C04   124.90  3.000
 C5Y  C06   N05  C28   128.83  3.000
 C5Y  C04   N05  C28   106.18  3.000
 C5Y  C03   N29  C28   104.44  3.000
 C5Y  C31   N30  C04   111.48  3.000
 C5Y  C31   N32  C02   119.28  3.000
 C5Y  C08   O07  C06   111.00  3.000
 C5Y  P11   O10  C09   120.76  3.000
 C5Y  P11   O13  C14   125.76  3.000
 C5Y  H1    O23  P11   113.96  3.000
 C5Y  H271  O27  C26   108.72  3.000
 C5Y  O23   P11  O13   107.43  3.000
 C5Y  O23   P11  O12   118.16  3.000
 C5Y  O13   P11  O12   107.92  3.000
 C5Y  O23   P11  O10    99.37  3.000
 C5Y  O13   P11  O10   104.69  3.000
 C5Y  O12   P11  O10   118.07  3.000
 C5Y  H251  O25  C24   108.77  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   176.66  30.0  3
 C5Y  Var_02    C18   C17  C16  C15   176.28  30.0  2
 C5Y  Var_03    P11   O13  C14  C15  -163.98  30.0  3
 C5Y  Var_04    C20   C19  C18  C17   179.96  30.0  3
 C5Y  Var_05    C14   C15  C16  C17  -172.87  30.0  2
 C5Y  Var_06    C18   C19  C20  C21   179.46  30.0  3
 C5Y  Var_07    O12   P11  O10  C09   -55.76  30.0  3
 C5Y  Var_08    O13   P11  O10  C09    64.26  30.0  3
 C5Y  Var_09    O23   P11  O10  C09   175.19  30.0  3
 C5Y  Var_10    O10   P11  O13  C14    48.21  30.0  1
 C5Y  Var_11    O12   P11  O13  C14   174.80  30.0  1
 C5Y  Var_12    O23   P11  O13  C14   -56.79  30.0  1
 C5Y  Var_13    C19   C18  C17  C16   179.83  30.0  1
 C5Y  Var_14    O22   C14  C15  C16    -2.33  30.0  3
 C5Y  Var_15    O13   C14  C15  C16   176.45  30.0  3
 C5Y  Var_16    P11   O13  C14  O22    14.86  30.0  3
 C5Y  Var_17    H172  C17  C16  C15    54.74  30.0  2
 C5Y  Var_18    H171  C17  C16  C15   -61.30  30.0  2
 C5Y  Var_19    H192  C19  C18  C17    57.80  30.0  3
 C5Y  Var_20    H191  C19  C18  C17   -57.92  30.0  3
 C5Y  Var_21    H151  C15  C16  C17   -52.14  30.0  2
 C5Y  Var_22    H152  C15  C16  C17    64.40  30.0  2
 C5Y  Var_23    H182  C18  C19  C20   -57.74  30.0  1
 C5Y  Var_24    H181  C18  C19  C20    58.11  30.0  1
 C5Y  Var_25    H192  C19  C20  C21   -58.32  30.0  3
 C5Y  Var_26    H191  C19  C20  C21    57.32  30.0  3
 C5Y  Var_27    H162  C16  C15  C14    64.94  30.0  3
 C5Y  Var_28    H161  C16  C15  C14   -51.99  30.0  3
 C5Y  Var_29    H182  C18  C17  C16    57.53  30.0  1
 C5Y  Var_30    H181  C18  C17  C16   -58.17  30.0  1
 C5Y  Var_31    H201  C20  C19  C18    57.21  30.0  1
 C5Y  Var_32    H202  C20  C19  C18   -58.35  30.0  1
 C5Y  Var_33    H162  C16  C17  C18   -61.33  30.0  3
 C5Y  Var_34    H161  C16  C17  C18    54.74  30.0  3
 C5Y  Var_35    H212  C21  C20  C19  -179.93  30.0  3
 C5Y  Var_36    H213  C21  C20  C19   -59.75  30.0  3
 C5Y  Var_37    H211  C21  C20  C19    59.92  30.0  3
 C5Y  Var_38    H172  C17  C18  C19   -58.53  30.0  3
 C5Y  Var_39    H171  C17  C18  C19    57.39  30.0  3
 C5Y  Var_40    H151  C15  C14  O13    53.94  30.0  2
 C5Y  Var_41    H152  C15  C14  O13   -59.37  30.0  2
 C5Y  Var_42    H151  C15  C14  O22  -124.84  30.0  2
 C5Y  Var_43    H152  C15  C14  O22   121.85  30.0  2
 C5Y  Var_44    H091  C09  O10  P11    57.33  30.0  2
 C5Y  Var_45    H092  C09  O10  P11   -62.19  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
 C5Y  chir_05  P11  O12  O13  O23  both

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

