# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Nov 26 01:10:06 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: (2R)-2-amino-6-({[(2S,3R)-3-methylpyrrolidin-2-yl]carbonyl}amino)hexanoyl [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (R)-phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCN[C@@H]1C(=O)NCCCC[C@@H](N)C(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n3cnc4c(N)ncnc34
#
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
 YLY  YLY  "(2R)-2-AMINO-6-({[(2S,3R)-3-METHYLPYRROLIDIN-2-YL]CARBONYL}AMINO)HEXANOYL [(2S,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL HYDROGEN (R)-PHOSPHATE"  ligand  75  40  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YLY
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
 YLY  C4    C  CR56  0   0.494  12.1051  41.3791  33.2786
 YLY  C5    C  CR56  0   0.007  12.4681  41.7647  34.5573
 YLY  C6    C  CR6   0   0.468  12.7676  43.1282  34.7344
 YLY  C8    C  CR15  0   0.100  12.0541  39.6976  34.6807
 YLY  N1    N  N     0  -0.476  12.6852  43.9304  33.6666
 YLY  N3    N  N     0  -0.458  12.0123  42.1639  32.2089
 YLY  CAA   C  CH3   0  -0.665  10.0891  49.5548  30.4181
 YLY  CBF   C  CH1   0  -0.226  11.1084  49.1710  31.4873
 YLY  CAP   C  CH2   0  -0.484  12.3444  48.5288  30.8470
 YLY  CAJ   C  CH2   0  -0.290  11.9658  47.0372  30.7109
 YLY  NAS   N  NH1   0  -0.592  10.8081  46.8063  31.5880
 YLY  CBK   C  CH1   0  -0.248  10.6954  48.0117  32.4089
 YLY  CBA   C  C     0   0.535   9.3705  48.1235  33.1494
 YLY  OAD   O  O     0  -0.481   8.6415  49.0995  33.0285
 YLY  NAW   N  NH1   0  -0.612   9.0431  47.1072  33.9711
 YLY  CAO   C  CH2   0  -0.291   9.8816  46.0198  34.4414
 YLY  CAM   C  CH2   0  -0.449   9.1018  44.7212  34.5923
 YLY  CB    C  CH2   0  -0.438   7.6895  42.9243  33.3801
 YLY  CA    C  CH1   0  -0.226   8.4648  41.6297  33.6733
 YLY  N     N  NH2   0  -0.765   8.9723  41.6079  35.0201
 YLY  C     C  C     0   0.588   7.6035  40.4174  33.3626
 YLY  O     O  O     0  -0.416   7.1841  39.6337  34.1682
 YLY  OAY   O  O2    0  -0.582   7.3322  40.2999  32.0411
 YLY  PBN   P  P     0   1.479   6.5562  39.0072  31.3901
 YLY  OAI   O  O     0  -0.665   6.3145  39.2706  29.9671
 YLY  OAF   O  OH1   0  -0.720   5.2389  38.7707  32.2290
 YLY  O5'   O  O2    0  -0.584   7.4602  37.7554  31.7590
 YLY  C5'   C  CH2   0  -0.195   8.6863  37.4781  31.0671
 YLY  C4'   C  CH1   0  -0.003   9.8404  37.4891  32.0372
 YLY  O4'   O  O2    0  -0.495  10.0608  38.8037  32.5447
 YLY  C3'   C  CH1   0  -0.043  11.1525  37.0622  31.3617
 YLY  O3'   O  OH1   0  -0.644  11.3716  35.6869  31.3268
 YLY  C2'   C  CH1   0  -0.051  12.1761  37.8963  32.1265
 YLY  O2'   O  OH1   0  -0.639  13.4298  38.0451  31.5454
 YLY  C1'   C  CH1   0   0.188  11.3908  39.1979  32.3011
 YLY  N9    N  NR5   0  -0.542  11.8478  40.0384  33.3678
 YLY  N7    N  N     0  -0.442  12.4274  40.6984  35.4190
 YLY  C2    C  CR16  0   0.037  12.3177  43.4178  32.4959
 YLY  N6    N  NH2   0  -0.818  13.1265  43.6422  35.9112
 YLY  H8    H  HCR5  0   0.304  11.9093  38.6880  35.0365
 YLY  HAA1  H  HCH3  0   0.238   9.2195  50.0550  30.8346
 YLY  HAA2  H  HCH3  0   0.223  10.5523  50.2316  29.6985
 YLY  HAA3  H  HCH3  0   0.212   9.7381  48.6868  29.8552
 YLY  HAP1  H  HCH2  0   0.239  12.6041  48.9842  29.8907
 YLY  HAP2  H  HCH2  0   0.238  13.2096  48.6385  31.5039
 YLY  HAJ1  H  HCH2  0   0.231  11.7102  46.7725  29.6845
 YLY  HAJ2  H  HCH2  0   0.225  12.8011  46.3985  31.0070
 YLY  HNAS  H  HNH1  0   0.352   9.9729  46.7109  31.0240
 YLY  HBK   H  HCH1  0   0.265  11.4674  47.9461  33.1909
 YLY  HNAW  H  HNH1  0   0.380   8.1847  47.2505  34.4863
 YLY  HAO1  H  HCH2  0   0.262  10.6948  45.8752  33.7362
 YLY  HAO2  H  HCH2  0   0.235  10.3225  46.2862  35.4078
 YLY  HAM1  H  HCH2  0   0.246   9.7608  43.9888  35.0575
 YLY  HAM2  H  HCH2  0   0.214   8.2754  44.8706  35.2970
 YLY  HB1   H  HCH2  0   0.234   6.9199  43.0614  34.1471
 YLY  HB2   H  HCH2  0   0.251   7.1595  42.8113  32.4328
 YLY  HA    H  HCH1  0   0.275   9.3082  41.5932  32.9757
 YLY  HN1   H  HNH2  0   0.348   8.2128  41.6776  35.6863
 YLY  HN2   H  HNH2  0   0.358   9.4502  40.7377  35.2148
 YLY  HOAF  H  HOH1  0   0.500   5.3540  38.6477  33.1841
 YLY  H5'1  H  HCH2  0   0.268   8.5928  36.4856  30.6240
 YLY  H5'2  H  HCH2  0   0.253   8.8616  38.1930  30.2591
 YLY  H4'   H  HCH1  0   0.261   9.6187  36.8182  32.8775
 YLY  H3'   H  HCH1  0   0.264  11.1500  37.3919  30.3139
 YLY  HO3'  H  HOH1  0   0.451  11.4025  35.3464  32.2284
 YLY  H2'   H  HCH1  0   0.271  12.3431  37.4332  33.1071
 YLY  HO2'  H  HOH1  0   0.454  13.3293  38.3816  30.6472
 YLY  H1'   H  HCH1  0   0.268  11.4606  39.8039  31.3890
 YLY  H2    H  HCR6  0   0.259  12.2555  44.1259  31.6769
 YLY  HN61  H  HNH2  0   0.404  13.2788  44.6318  36.0060
 YLY  HN62  H  HNH2  0   0.411  13.1468  43.0752  36.7406
 YLY  CAN   C  CH2   0  -0.430   8.5592  44.1785  33.2765
 YLY  HBF   H  HCH1  0   0.233  11.3800  50.0561  32.0675
 YLY  HAN1  H  HCH2  0   0.229   7.9529  44.9540  32.8000
 YLY  HAN2  H  HCH2  0   0.220   9.3867  43.9837  32.5864

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
 YLY  C4   N3    aromatic  1.330  0.020  1.330
 YLY  C4   N9    aromatic  1.368  0.020  1.368
 YLY  C4   C5    aromatic  1.384  0.020  1.384
 YLY  C5   N7    aromatic  1.372  0.020  1.372
 YLY  C5   C6    aromatic  1.407  0.020  1.407
 YLY  C6   N1    aromatic  1.338  0.020  1.338
 YLY  C6   N6    single    1.333  0.020  1.333
 YLY  C8   N9    aromatic  1.372  0.020  1.372
 YLY  C8   N7    aromatic  1.298  0.020  1.298
 YLY  C8   H8    single    0.930  0.020  1.080
 YLY  N1   C2    aromatic  1.330  0.020  1.330
 YLY  N3   C2    aromatic  1.322  0.020  1.322
 YLY  CAA  CBF   single    1.526  0.020  1.526
 YLY  CAA  HAA1  single    0.970  0.020  1.090
 YLY  CAA  HAA2  single    0.970  0.020  1.090
 YLY  CAA  HAA3  single    0.970  0.020  1.090
 YLY  CBF  CBK   single    1.537  0.020  1.537
 YLY  CBF  CAP   single    1.533  0.020  1.533
 YLY  CBF  HBF   single    0.970  0.020  1.090
 YLY  CAP  CAJ   single    1.545  0.020  1.545
 YLY  CAP  HAP1  single    0.970  0.020  1.090
 YLY  CAP  HAP2  single    0.970  0.020  1.090
 YLY  CAJ  NAS   single    1.471  0.020  1.471
 YLY  CAJ  HAJ1  single    0.970  0.020  1.090
 YLY  CAJ  HAJ2  single    0.970  0.020  1.090
 YLY  NAS  CBK   single    1.463  0.020  1.463
 YLY  NAS  HNAS  single    0.890  0.020  1.040
 YLY  CBK  CBA   single    1.522  0.020  1.522
 YLY  CBK  HBK   single    0.970  0.020  1.090
 YLY  CBA  OAD   double    1.224  0.020  1.224
 YLY  CBA  NAW   single    1.347  0.020  1.347
 YLY  NAW  CAO   single    1.451  0.020  1.451
 YLY  NAW  HNAW  single    0.860  0.020  1.020
 YLY  CAO  CAM   single    1.522  0.020  1.522
 YLY  CAO  HAO1  single    0.970  0.020  1.090
 YLY  CAO  HAO2  single    0.970  0.020  1.090
 YLY  CAM  CAN   single    1.523  0.020  1.523
 YLY  CAM  HAM1  single    0.970  0.020  1.090
 YLY  CAM  HAM2  single    0.970  0.020  1.090
 YLY  CAN  CB    single    1.530  0.020  1.530
 YLY  CAN  HAN1  single    0.970  0.020  1.090
 YLY  CAN  HAN2  single    0.970  0.020  1.090
 YLY  CB   CA    single    1.537  0.020  1.537
 YLY  CB   HB1   single    0.970  0.020  1.090
 YLY  CB   HB2   single    0.970  0.020  1.090
 YLY  CA   N     single    1.439  0.020  1.439
 YLY  CA   C     single    1.519  0.020  1.519
 YLY  CA   HA    single    0.970  0.020  1.090
 YLY  N    HN1   single    0.890  0.020  1.040
 YLY  N    HN2   single    0.890  0.020  1.040
 YLY  C    OAY   single    1.354  0.020  1.354
 YLY  C    O     double    1.200  0.020  1.200
 YLY  OAY  PBN   single    1.642  0.020  1.642
 YLY  PBN  O5'   single    1.588  0.020  1.588
 YLY  PBN  OAI   double    1.467  0.020  1.467
 YLY  PBN  OAF   single    1.579  0.020  1.579
 YLY  OAF  HOAF  single    0.850  0.020  0.980
 YLY  O5'  C5'   single    1.435  0.020  1.435
 YLY  C5'  C4'   single    1.508  0.020  1.508
 YLY  C5'  H5'1  single    0.970  0.020  1.090
 YLY  C5'  H5'2  single    0.970  0.020  1.090
 YLY  C4'  C3'   single    1.536  0.020  1.536
 YLY  C4'  O4'   single    1.426  0.020  1.426
 YLY  C4'  H4'   single    0.970  0.020  1.090
 YLY  O4'  C1'   single    1.408  0.020  1.408
 YLY  C3'  O3'   single    1.393  0.020  1.393
 YLY  C3'  C2'   single    1.526  0.020  1.526
 YLY  C3'  H3'   single    0.970  0.020  1.090
 YLY  O3'  HO3'  single    0.850  0.020  0.980
 YLY  C2'  O2'   single    1.390  0.020  1.390
 YLY  C2'  C1'   single    1.530  0.020  1.530
 YLY  C2'  H2'   single    0.970  0.020  1.090
 YLY  O2'  HO2'  single    0.850  0.020  0.980
 YLY  C1'  N9    single    1.433  0.020  1.433
 YLY  C1'  H1'   single    0.970  0.020  1.090
 YLY  C2   H2    single    0.930  0.020  1.080
 YLY  N6   HN61  single    0.860  0.020  1.020
 YLY  N6   HN62  single    0.860  0.020  1.020

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
 YLY  N9    C4   N3    128.14  3.000
 YLY  N9    C4   C5    105.20  3.000
 YLY  N3    C4   C5    126.65  3.000
 YLY  N7    C5   C6    132.89  3.000
 YLY  C6    C5   C4    116.24  3.000
 YLY  N7    C5   C4    110.85  3.000
 YLY  N6    C6   N1    119.33  3.000
 YLY  N6    C6   C5    122.81  3.000
 YLY  N1    C6   C5    117.86  3.000
 YLY  H8    C8   N7    124.87  3.000
 YLY  H8    C8   N9    121.82  3.000
 YLY  N7    C8   N9    113.32  3.000
 YLY  C2    N1   C6    119.24  3.000
 YLY  C2    N3   C4    111.65  3.000
 YLY  HAA3  CAA  HAA2  106.83  3.000
 YLY  HAA3  CAA  HAA1  107.84  3.000
 YLY  HAA2  CAA  HAA1  107.88  3.000
 YLY  HAA3  CAA  CBF   112.07  3.000
 YLY  HAA2  CAA  CBF   109.54  3.000
 YLY  HAA1  CAA  CBF   112.44  3.000
 YLY  HBF   CBF  CBK   111.06  3.000
 YLY  HBF   CBF  CAP   111.14  3.000
 YLY  CBK   CBF  CAP    98.69  3.000
 YLY  HBF   CBF  CAA   109.53  3.000
 YLY  CAP   CBF  CAA   110.56  3.000
 YLY  CBK   CBF  CAA   115.47  3.000
 YLY  HAP2  CAP  HAP1  107.27  3.000
 YLY  HAP2  CAP  CAJ   110.13  3.000
 YLY  HAP1  CAP  CAJ   112.60  3.000
 YLY  HAP2  CAP  CBF   110.21  3.000
 YLY  HAP1  CAP  CBF   112.54  3.000
 YLY  CAJ   CAP  CBF   104.10  3.000
 YLY  HAJ2  CAJ  HAJ1  107.01  3.000
 YLY  HAJ2  CAJ  NAS   110.39  3.000
 YLY  HAJ1  CAJ  NAS   109.80  3.000
 YLY  HAJ2  CAJ  CAP   110.68  3.000
 YLY  HAJ1  CAJ  CAP   112.01  3.000
 YLY  NAS   CAJ  CAP   106.98  3.000
 YLY  HNAS  NAS  CBK   109.07  3.000
 YLY  HNAS  NAS  CAJ   109.39  3.000
 YLY  CBK   NAS  CAJ   105.42  3.000
 YLY  HBK   CBK  CBA   105.62  3.000
 YLY  HBK   CBK  NAS   107.19  3.000
 YLY  CBA   CBK  NAS   113.62  3.000
 YLY  HBK   CBK  CBF   106.40  3.000
 YLY  CBA   CBK  CBF   118.04  3.000
 YLY  NAS   CBK  CBF   105.32  3.000
 YLY  NAW   CBA  OAD   121.13  3.000
 YLY  NAW   CBA  CBK   116.93  3.000
 YLY  OAD   CBA  CBK   121.93  3.000
 YLY  HNAW  NAW  CAO   115.56  3.000
 YLY  HNAW  NAW  CBA   114.21  3.000
 YLY  CAO   NAW  CBA   128.49  3.000
 YLY  HAO2  CAO  HAO1  107.70  3.000
 YLY  HAO2  CAO  CAM   109.05  3.000
 YLY  HAO1  CAO  CAM   109.53  3.000
 YLY  HAO2  CAO  NAW   109.65  3.000
 YLY  HAO1  CAO  NAW   108.78  3.000
 YLY  CAM   CAO  NAW   112.04  3.000
 YLY  HAM2  CAM  HAM1  105.85  3.000
 YLY  HAM2  CAM  CAN   109.59  3.000
 YLY  HAM1  CAM  CAN   110.17  3.000
 YLY  HAM2  CAM  CAO   109.49  3.000
 YLY  HAM1  CAM  CAO   107.81  3.000
 YLY  CAN   CAM  CAO   113.63  3.000
 YLY  HB2   CB   HB1   106.23  3.000
 YLY  HB2   CB   CA    108.86  3.000
 YLY  HB1   CB   CA    109.04  3.000
 YLY  HB2   CB   CAN   107.59  3.000
 YLY  HB1   CB   CAN   110.14  3.000
 YLY  CA    CB   CAN   114.62  3.000
 YLY  HA    CA   C     106.24  3.000
 YLY  HA    CA   N     108.91  3.000
 YLY  C     CA   N     112.28  3.000
 YLY  HA    CA   CB    107.16  3.000
 YLY  C     CA   CB    110.31  3.000
 YLY  N     CA   CB    111.66  3.000
 YLY  HN2   N    HN1   106.67  3.000
 YLY  HN2   N    CA    111.08  3.000
 YLY  HN1   N    CA    110.49  3.000
 YLY  OAY   C    O     121.91  3.000
 YLY  O     C    CA    125.61  3.000
 YLY  OAY   C    CA    112.48  3.000
 YLY  PBN   OAY  C     123.35  3.000
 YLY  O5'   PBN  OAF   103.50  3.000
 YLY  OAF   PBN  OAI   113.87  3.000
 YLY  O5'   PBN  OAI   117.43  3.000
 YLY  OAF   PBN  OAY   107.54  3.000
 YLY  OAI   PBN  OAY   108.72  3.000
 YLY  O5'   PBN  OAY   105.04  3.000
 YLY  HOAF  OAF  PBN   116.30  3.000
 YLY  C5'   O5'  PBN   121.80  3.000
 YLY  H5'2  C5'  H5'1  107.97  3.000
 YLY  H5'2  C5'  C4'   110.37  3.000
 YLY  H5'1  C5'  C4'   109.49  3.000
 YLY  H5'2  C5'  O5'   111.54  3.000
 YLY  H5'1  C5'  O5'   107.36  3.000
 YLY  C4'   C5'  O5'   110.02  3.000
 YLY  H4'   C4'  C3'   109.83  3.000
 YLY  H4'   C4'  O4'   108.79  3.000
 YLY  C3'   C4'  O4'   106.30  3.000
 YLY  H4'   C4'  C5'   109.47  3.000
 YLY  O4'   C4'  C5'   110.73  3.000
 YLY  C3'   C4'  C5'   111.64  3.000
 YLY  C1'   O4'  C4'   110.02  3.000
 YLY  H3'   C3'  C2'   108.39  3.000
 YLY  H3'   C3'  O3'   105.83  3.000
 YLY  C2'   C3'  O3'   116.53  3.000
 YLY  H3'   C3'  C4'   109.52  3.000
 YLY  C2'   C3'  C4'   101.57  3.000
 YLY  O3'   C3'  C4'   114.82  3.000
 YLY  HO3'  O3'  C3'   109.28  3.000
 YLY  H2'   C2'  C1'   109.59  3.000
 YLY  H2'   C2'  O2'   106.35  3.000
 YLY  C1'   C2'  O2'   114.81  3.000
 YLY  H2'   C2'  C3'   108.62  3.000
 YLY  C1'   C2'  C3'   100.25  3.000
 YLY  O2'   C2'  C3'   117.00  3.000
 YLY  HO2'  O2'  C2'   109.44  3.000
 YLY  H1'   C1'  N9    105.94  3.000
 YLY  H1'   C1'  C2'   110.02  3.000
 YLY  N9    C1'  C2'   114.85  3.000
 YLY  H1'   C1'  O4'   111.00  3.000
 YLY  N9    C1'  O4'   109.67  3.000
 YLY  C2'   C1'  O4'   105.44  3.000
 YLY  C1'   N9   C8    127.92  3.000
 YLY  C1'   N9   C4    125.89  3.000
 YLY  C8    N9   C4    106.11  3.000
 YLY  C8    N7   C5    104.51  3.000
 YLY  H2    C2   N3    116.23  3.000
 YLY  H2    C2   N1    115.41  3.000
 YLY  N3    C2   N1    128.36  3.000
 YLY  HN62  N6   HN61  118.31  3.000
 YLY  HN62  N6   C6    121.09  3.000
 YLY  HN61  N6   C6    120.22  3.000
 YLY  HAN2  CAN  HAN1  105.70  3.000
 YLY  HAN2  CAN  CB    109.06  3.000
 YLY  HAN1  CAN  CB    107.20  3.000
 YLY  HAN2  CAN  CAM   109.79  3.000
 YLY  HAN1  CAN  CAM   108.74  3.000
 YLY  CB    CAN  CAM   115.86  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
 YLY  CONST_01  N1    C2   N3   C4      0.00   0.0  0
 YLY  CONST_02  N7    C8   N9   C4      0.00   0.0  0
 YLY  CONST_03  C8    N7   C5   C4      0.00   0.0  0
 YLY  CONST_04  N1    C6   C5   C4      0.00   0.0  0
 YLY  CONST_05  C2    N3   C4   C5      0.00   0.0  0
 YLY  CONST_06  C8    N9   C4   C5      0.00   0.0  0
 YLY  CONST_07  N9    C8   N7   C5      0.00   0.0  0
 YLY  CONST_08  C2    N1   C6   C5      0.00   0.0  0
 YLY  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 YLY  CONST_10  N9    C4   C5   C6    180.00   0.0  0
 YLY  CONST_11  C8    N7   C5   C6    180.00   0.0  0
 YLY  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 YLY  CONST_13  N3    C4   N9   C8    180.00   0.0  0
 YLY  CONST_14  N7    C5   C6   N1    180.00   0.0  0
 YLY  CONST_15  N7    C5   C4   N3    180.00   0.0  0
 YLY  CONST_16  C2    N3   C4   N9    180.00   0.0  0
 YLY  CONST_17  N7    C5   C4   N9      0.00   0.0  0
 YLY  CONST_18  C1'   N9   C4   C5    180.00   0.0  0
 YLY  CONST_19  C1'   N9   C4   N3      0.00   0.0  0
 YLY  CONST_20  N7    C8   N9   C1'   180.00   0.0  0
 YLY  CONST_21  N6    C6   C5   C4    180.00   0.0  0
 YLY  CONST_22  N6    C6   C5   N7      0.00   0.0  0
 YLY  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 YLY  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 YLY  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 YLY  CONST_26  H8    C8   N7   C5    180.00   0.0  0
 YLY  CONST_27  H2    C2   N1   C6    180.00   0.0  0
 YLY  CONST_28  H8    C8   N9   C1'     0.00   0.0  0
 YLY  CONST_29  HN61  N6   C6   C5    180.00   0.0  0
 YLY  CONST_30  HN62  N6   C6   C5      0.00   0.0  0
 YLY  CONST_31  HN61  N6   C6   N1      0.00   0.0  0
 YLY  CONST_32  HN62  N6   C6   N1    180.00   0.0  0
 YLY  CONST_33  CAO   NAW  CBA  CBK     0.00   0.0  0
 YLY  CONST_34  HNAW  NAW  CBA  CBK   180.00   0.0  0
 YLY  CONST_35  CAO   NAW  CBA  OAD   180.00   0.0  0
 YLY  CONST_36  HNAW  NAW  CBA  OAD     0.00   0.0  0
 YLY  Var_01    NAS   CAJ  CAP  CBF   -16.55  30.0  1
 YLY  Var_02    CBK   NAS  CAJ  CAP   -11.38  30.0  1
 YLY  Var_03    HAJ1  CAJ  CAP  CBF   103.81  30.0  1
 YLY  Var_04    HAJ2  CAJ  CAP  CBF  -136.87  30.0  1
 YLY  Var_05    HNAS  NAS  CAJ  CAP   105.78  30.0  1
 YLY  Var_06    HAP1  CAP  CAJ  NAS  -138.74  30.0  1
 YLY  Var_07    HAP2  CAP  CAJ  NAS   101.58  30.0  1
 YLY  Var_08    HAJ1  CAJ  NAS  CBK  -133.14  30.0  1
 YLY  Var_09    HAJ2  CAJ  NAS  CBK   109.12  30.0  1
 YLY  Var_10    C4'   C5'  O5'  PBN   120.00  30.0  3
 YLY  Var_11    CAM   CAO  NAW  CBA  -145.07  30.0  3
 YLY  Var_12    CAN   CAM  CAO  NAW    64.23  30.0  3
 YLY  Var_13    CB    CAN  CAM  CAO  -176.14  30.0  3
 YLY  Var_14    CA    CB   CAN  CAM   -73.96  30.0  3
 YLY  Var_15    PBN   OAY  C    CA    173.49  30.0  3
 YLY  Var_16    O5'   PBN  OAY  C     -59.03  30.0  3
 YLY  Var_17    OAI   PBN  OAY  C     174.47  30.0  3
 YLY  Var_18    OAF   PBN  OAY  C      50.75  30.0  3
 YLY  Var_19    PBN   OAY  C    O      -6.93  30.0  3
 YLY  Var_20    C5'   O5'  PBN  OAY   -76.10  30.0  3
 YLY  Var_21    C5'   O5'  PBN  OAI    44.83  30.0  3
 YLY  Var_22    C5'   O5'  PBN  OAF   171.23  30.0  3
 YLY  Var_23    HAO1  CAO  NAW  CBA   -23.83  30.0  3
 YLY  Var_24    HAO2  CAO  NAW  CBA    93.70  30.0  3
 YLY  Var_25    HAM1  CAM  CAO  NAW  -173.37  30.0  3
 YLY  Var_26    HAM2  CAM  CAO  NAW   -58.66  30.0  3
 YLY  Var_27    HAN1  CAN  CAM  CAO   -55.39  30.0  3
 YLY  Var_28    HAN2  CAN  CAM  CAO    59.81  30.0  3
 YLY  Var_29    HNAW  NAW  CAO  CAM    50.99  30.0  1
 YLY  Var_30    HB1   CB   CAN  CAM    49.43  30.0  3
 YLY  Var_31    HB2   CB   CAN  CAM   164.82  30.0  3
 YLY  Var_32    HAO1  CAO  CAM  CAN   -56.57  30.0  2
 YLY  Var_33    HAO2  CAO  CAM  CAN  -174.19  30.0  2
 YLY  Var_34    HAM1  CAM  CAN  CB     62.77  30.0  2
 YLY  Var_35    HAM2  CAM  CAN  CB    -53.30  30.0  2
 YLY  Var_36    HAN1  CAN  CB   CA    164.47  30.0  1
 YLY  Var_37    HAN2  CAN  CB   CA     50.48  30.0  1
 YLY  Var_38    H5'1  C5'  O5'  PBN  -120.93  30.0  3
 YLY  Var_39    H5'2  C5'  O5'  PBN    -2.83  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
 YLY  chir_01  CBF  CAA  CBK  CAP  negativ
 YLY  chir_02  CBK  NAS  CBA  CBF  positiv
 YLY  chir_03  CA   CB   N    C    negativ
 YLY  chir_05  C4'  C5'  C3'  O4'  negativ
 YLY  chir_06  C3'  O3'  C4'  C2'  negativ
 YLY  chir_07  C2'  O2'  C3'  C1'  positiv
 YLY  chir_08  C1'  O4'  N9   C2'  negativ
 YLY  chir_09  PBN  O5'  OAI  OAF  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
 YLY  plan-1  CBK   0.020
 YLY  plan-1  CBA   0.020
 YLY  plan-1  OAD   0.020
 YLY  plan-1  NAW   0.020
 YLY  plan-1  CAO   0.020
 YLY  plan-1  HNAW  0.020
 YLY  plan-2  C6    0.020
 YLY  plan-2  N6    0.020
 YLY  plan-2  HN61  0.020
 YLY  plan-2  HN62  0.020
 YLY  plan-3  C4    0.020
 YLY  plan-3  C5    0.020
 YLY  plan-3  C6    0.020
 YLY  plan-3  C8    0.020
 YLY  plan-3  N1    0.020
 YLY  plan-3  N3    0.020
 YLY  plan-3  C1'   0.020
 YLY  plan-3  N9    0.020
 YLY  plan-3  N7    0.020
 YLY  plan-3  C2    0.020
 YLY  plan-3  N6    0.020
 YLY  plan-3  H8    0.020
 YLY  plan-3  H2    0.020
 YLY  plan-4  CA    0.020
 YLY  plan-4  C     0.020
 YLY  plan-4  O     0.020
 YLY  plan-4  OAY   0.020

