# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 01:16:42 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 5'-O-[(S)-{[(R)-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N
#
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
 2AA  2AA  5'-O-[(S)-{[(R)-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine  ligand  73  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2AA
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
 2AA  C13   C  CH3    0  -0.546  -0.5186   4.6090   3.3789
 2AA  N5    N  NT     0  -0.490  -1.1698   4.4161   2.1014
 2AA  C12   C  CH3    0  -0.539  -0.9432   5.5508   1.2192
 2AA  C11   C  C      0   0.291  -0.9882   3.1619   1.4921
 2AA  C10   C  C1     0  -0.329   0.0949   2.3576   1.7541
 2AA  C9'   C  C1     0  -0.245   0.2576   1.1357   1.0839
 2AA  C8'   C  C1     0  -0.390  -0.6451   0.7081   0.1518
 2AA  C7'   C  CR6    0   0.197  -1.8113   1.4624  -0.1049
 2AA  C6'   C  CR6    0   0.043  -1.9934   2.6958   0.5863
 2AA  C5'   C  CR16   0  -0.292  -3.1922   3.4220   0.4029
 2AA  C4'   C  CR16   0  -0.253  -4.1623   2.9888  -0.4562
 2AA  C3'   C  CR16   0  -0.248  -3.9905   1.7883  -1.1638
 2AA  C2'   C  CR6    0  -0.282  -2.8527   1.0455  -0.9878
 2AA  S1    S  S      0   1.362  -2.7730  -0.5159  -1.8458
 2AA  O3'   O  OS     0  -0.659  -4.0098  -0.6515  -2.6022
 2AA  O4'   O  OS     0  -0.650  -1.5091  -0.6294  -2.5543
 2AA  N4    N  NC1    0  -0.755  -2.7866  -1.6922  -0.7006
 2AA  C1'   C  CH2    0  -0.305  -3.9202  -1.7508   0.2176
 2AA  C9    C  CH2    0  -0.182  -3.9089  -3.0352   1.0231
 2AA  O2'   O  O2     0  -0.611  -2.8914  -3.0387   2.0048
 2AA  P2    P  P      0   1.356  -1.5422  -3.9676   1.8964
 2AA  O1'   O  O      0  -0.790  -0.9857  -4.0416   3.2799
 2AA  O9    O  OP    -1  -0.789  -1.8259  -5.1896   1.0846
 2AA  O8    O  O2     0  -0.759  -0.6262  -2.9218   1.0005
 2AA  P1    P  P      0   1.372   1.0223  -2.9319   1.0046
 2AA  O7    O  O      0  -0.778   1.5447  -1.9602   2.0132
 2AA  O6    O  OP    -1  -0.802   1.5243  -4.3429   0.9941
 2AA  O5    O  O2     0  -0.612   1.1235  -2.2952  -0.5053
 2AA  C14   C  CH2    0  -0.144   2.4075  -2.1053  -1.0604
 2AA  C8    C  CH1    0  -0.012   2.2732  -1.1893  -2.2593
 2AA  O2    O  O2     0  -0.465   1.8927   0.1213  -1.8496
 2AA  C7    C  CH1    0  -0.041   3.5671  -1.0279  -3.0541
 2AA  O4    O  OH1    0  -0.673   3.2397  -0.8498  -4.4106
 2AA  C6    C  CH1    0  -0.065   4.1546   0.2578  -2.4599
 2AA  O3    O  OH1    0  -0.663   4.9727   0.9777  -3.3427
 2AA  C5    C  CH1    0   0.240   2.8767   1.0502  -2.1842
 2AA  N3    N  NR6    0  -0.564   2.9523   2.0943  -1.1769
 2AA  C4    C  CR16   0   0.102   2.4441   3.3134  -1.4885
 2AA  C3    C  CR16   0  -0.466   2.4283   4.3336  -0.6107
 2AA  C2    C  CR6    0   0.525   2.9750   4.0619   0.6790
 2AA  N2    N  NH2    0  -0.813   3.0113   5.0275   1.5983
 2AA  N1    N  N      0  -0.544   3.4487   2.8766   1.0002
 2AA  C1    C  CR6    0   0.619   3.4377   1.8506   0.1229
 2AA  O1    O  OC     0  -0.505   3.8494   0.7400   0.4238
 2AA  H131  H  HCH3   0   0.246  -0.9204   5.5092   3.8458
 2AA  H132  H  HCH3   0   0.246  -0.7215   3.7682   4.0413
 2AA  H133  H  HCH3   0   0.206   0.5696   4.7366   3.3048
 2AA  H121  H  HCH3   0   0.211   0.1254   5.7144   1.0248
 2AA  H122  H  HCH3   0   0.249  -1.4369   5.4118   0.2594
 2AA  H123  H  HCH3   0   0.239  -1.3457   6.4561   1.6747
 2AA  H10   H  H      0   0.257   0.8565   2.6713   2.4550
 2AA  H9'   H  H      0   0.280   1.1221   0.5175   1.2825
 2AA  H8'   H  H      0   0.271  -0.4098  -0.1909  -0.3917
 2AA  H5'   H  HCR6   0   0.273  -3.3529   4.3243   0.9765
 2AA  H4'   H  HCR6   0   0.266  -5.0770   3.5524  -0.5786
 2AA  H3'   H  HCR6   0   0.284  -4.7734   1.4536  -1.8291
 2AA  HN4   H  HNC1   0   0.430  -1.8798  -1.8390  -0.2603
 2AA  H1'1  H  HCH2   0   0.240  -3.9445  -0.8904   0.8956
 2AA  H1'2  H  HCH2   0   0.259  -4.8411  -1.7369  -0.3656
 2AA  H91   H  HCH2   0   0.237  -4.8703  -3.1068   1.5379
 2AA  H92   H  HCH2   0   0.224  -3.8281  -3.8957   0.3549
 2AA  H141  H  HCH2   0   0.224   3.0987  -1.6682  -0.3342
 2AA  H142  H  HCH2   0   0.205   2.8245  -3.0617  -1.3975
 2AA  H8    H  HCH1   0   0.242   1.4899  -1.5930  -2.9100
 2AA  H7    H  HCH1   0   0.240   4.2440  -1.8815  -2.9173
 2AA  HO4   H  HOH1   0   0.445   3.9861  -0.4081  -4.8331
 2AA  H6    H  HCH1   0   0.271   4.6731   0.0173  -1.5323
 2AA  HO3   H  HOH1   0   0.467   5.8812   0.6826  -3.2302
 2AA  H5    H  HCH1   0   0.232   2.6079   1.5744  -3.1110
 2AA  H4    H  HCR6   0   0.314   2.0554   3.4269  -2.4911
 2AA  H3    H  HCR6   0   0.284   2.0273   5.2983  -0.8812
 2AA  HN21  H  HNH2   0   0.412   2.7054   5.9621   1.3934
 2AA  HN22  H  HNH2   0   0.402   3.4130   4.8492   2.5032

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
 2AA  C13  N5    single    1.447  0.020  1.447
 2AA  C13  H131  single    0.970  0.020  1.090
 2AA  C13  H132  single    0.970  0.020  1.090
 2AA  C13  H133  single    0.970  0.020  1.090
 2AA  N5   C12   single    1.455  0.020  1.455
 2AA  N5   C11   single    1.406  0.020  1.406
 2AA  C12  H121  single    0.970  0.020  1.090
 2AA  C12  H122  single    0.970  0.020  1.090
 2AA  C12  H123  single    0.970  0.020  1.090
 2AA  C11  C10   aromatic  1.374  0.020  1.374
 2AA  C11  C6'   aromatic  1.431  0.020  1.431
 2AA  C10  C9'   aromatic  1.403  0.020  1.403
 2AA  C10  H10   single    0.930  0.020  1.080
 2AA  C9'  C8'   aromatic  1.366  0.020  1.366
 2AA  C9'  H9'   single    0.930  0.020  1.080
 2AA  C8'  C7'   aromatic  1.412  0.020  1.412
 2AA  C8'  H8'   single    0.930  0.020  1.080
 2AA  C7'  C6'   aromatic  1.426  0.020  1.426
 2AA  C7'  C2'   aromatic  1.428  0.020  1.428
 2AA  C6'  C5'   aromatic  1.414  0.020  1.414
 2AA  C5'  C4'   aromatic  1.366  0.020  1.366
 2AA  C5'  H5'   single    0.930  0.020  1.080
 2AA  C4'  C3'   aromatic  1.404  0.020  1.404
 2AA  C4'  H4'   single    0.930  0.020  1.080
 2AA  C3'  C2'   aromatic  1.370  0.020  1.370
 2AA  C3'  H3'   single    0.930  0.020  1.080
 2AA  C2'  S1    single    1.783  0.020  1.783
 2AA  S1   O3'   double    1.456  0.020  1.456
 2AA  S1   O4'   double    1.453  0.020  1.453
 2AA  S1   N4    single    1.642  0.020  1.642
 2AA  N4   C1'   single    1.460  0.020  1.460
 2AA  N4   HN4   single    0.890  0.020  1.040
 2AA  C1'  C9    single    1.516  0.020  1.516
 2AA  C1'  H1'1  single    0.970  0.020  1.090
 2AA  C1'  H1'2  single    0.970  0.020  1.090
 2AA  C9   O2'   single    1.414  0.020  1.414
 2AA  C9   H91   single    0.970  0.020  1.090
 2AA  C9   H92   single    0.970  0.020  1.090
 2AA  O2'  P2    single    1.642  0.020  1.642
 2AA  P2   O1'   deloc     1.493  0.020  1.493
 2AA  P2   O9    deloc     1.494  0.020  1.494
 2AA  P2   O8    single    1.654  0.020  1.654
 2AA  O8   P1    single    1.649  0.020  1.649
 2AA  P1   O7    deloc     1.495  0.020  1.495
 2AA  P1   O6    deloc     1.498  0.020  1.498
 2AA  P1   O5    single    1.642  0.020  1.642
 2AA  O5   C14   single    1.412  0.020  1.412
 2AA  C14  C8    single    1.515  0.020  1.515
 2AA  C14  H141  single    0.970  0.020  1.090
 2AA  C14  H142  single    0.970  0.020  1.090
 2AA  C8   O2    single    1.425  0.020  1.425
 2AA  C8   C7    single    1.527  0.020  1.527
 2AA  C8   H8    single    0.970  0.020  1.090
 2AA  O2   C5    single    1.394  0.020  1.394
 2AA  C7   O4    single    1.407  0.020  1.407
 2AA  C7   C6    single    1.533  0.020  1.533
 2AA  C7   H7    single    0.970  0.020  1.090
 2AA  O4   HO4   single    0.850  0.020  0.980
 2AA  C6   O3    single    1.403  0.020  1.403
 2AA  C6   C5    single    1.529  0.020  1.529
 2AA  C6   H6    single    0.970  0.020  1.090
 2AA  O3   HO3   single    0.850  0.020  0.980
 2AA  C5   N3    single    1.453  0.020  1.453
 2AA  C5   H5    single    0.970  0.020  1.090
 2AA  N3   C4    aromatic  1.357  0.020  1.357
 2AA  N3   C1    aromatic  1.409  0.020  1.409
 2AA  C4   C3    aromatic  1.346  0.020  1.346
 2AA  C4   H4    single    0.930  0.020  1.080
 2AA  C3   C2    aromatic  1.427  0.020  1.427
 2AA  C3   H3    single    0.930  0.020  1.080
 2AA  C2   N2    single    1.334  0.020  1.334
 2AA  C2   N1    aromatic  1.316  0.020  1.316
 2AA  N2   HN21  single    0.860  0.020  1.020
 2AA  N2   HN22  single    0.860  0.020  1.020
 2AA  N1   C1    aromatic  1.350  0.020  1.350
 2AA  C1   O1    double    1.222  0.020  1.222

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
 2AA  H133  C13  H132  108.38  3.000
 2AA  H133  C13  H131  107.34  3.000
 2AA  H132  C13  H131  107.94  3.000
 2AA  H133  C13  N5    113.70  3.000
 2AA  H132  C13  N5    110.49  3.000
 2AA  H131  C13  N5    108.79  3.000
 2AA  C11   N5   C12   114.38  3.000
 2AA  C11   N5   C13   116.32  3.000
 2AA  C12   N5   C13   111.18  3.000
 2AA  H123  C12  H122  107.88  3.000
 2AA  H123  C12  H121  108.02  3.000
 2AA  H122  C12  H121  107.72  3.000
 2AA  H123  C12  N5    109.67  3.000
 2AA  H122  C12  N5    111.37  3.000
 2AA  H121  C12  N5    112.03  3.000
 2AA  C6'   C11  C10   118.93  3.000
 2AA  C6'   C11  N5    118.29  3.000
 2AA  C10   C11  N5    122.77  3.000
 2AA  H10   C10  C9'   118.71  3.000
 2AA  H10   C10  C11   120.58  3.000
 2AA  C9'   C10  C11   120.67  3.000
 2AA  H9'   C9'  C8'   118.34  3.000
 2AA  H9'   C9'  C10   120.19  3.000
 2AA  C8'   C9'  C10   121.45  3.000
 2AA  H8'   C8'  C7'   122.32  3.000
 2AA  H8'   C8'  C9'   117.47  3.000
 2AA  C7'   C8'  C9'   120.16  3.000
 2AA  C2'   C7'  C6'   117.34  3.000
 2AA  C2'   C7'  C8'   123.97  3.000
 2AA  C6'   C7'  C8'   118.65  3.000
 2AA  C5'   C6'  C7'   119.34  3.000
 2AA  C5'   C6'  C11   120.70  3.000
 2AA  C7'   C6'  C11   119.92  3.000
 2AA  H5'   C5'  C4'   119.51  3.000
 2AA  H5'   C5'  C6'   119.08  3.000
 2AA  C4'   C5'  C6'   121.39  3.000
 2AA  H4'   C4'  C3'   119.48  3.000
 2AA  H4'   C4'  C5'   120.43  3.000
 2AA  C3'   C4'  C5'   120.07  3.000
 2AA  H3'   C3'  C2'   120.85  3.000
 2AA  H3'   C3'  C4'   119.11  3.000
 2AA  C2'   C3'  C4'   120.03  3.000
 2AA  S1    C2'  C3'   116.74  3.000
 2AA  S1    C2'  C7'   121.38  3.000
 2AA  C3'   C2'  C7'   121.80  3.000
 2AA  N4    S1   O4'   106.93  3.000
 2AA  N4    S1   O3'   106.78  3.000
 2AA  O4'   S1   O3'   118.57  3.000
 2AA  N4    S1   C2'   106.93  3.000
 2AA  O4'   S1   C2'   109.98  3.000
 2AA  O3'   S1   C2'   107.07  3.000
 2AA  HN4   N4   C1'   114.43  3.000
 2AA  HN4   N4   S1    113.42  3.000
 2AA  C1'   N4   S1    118.29  3.000
 2AA  H1'2  C1'  H1'1  107.59  3.000
 2AA  H1'2  C1'  C9    107.54  3.000
 2AA  H1'1  C1'  C9    109.67  3.000
 2AA  H1'2  C1'  N4    108.60  3.000
 2AA  H1'1  C1'  N4    112.01  3.000
 2AA  C9    C1'  N4    111.25  3.000
 2AA  H92   C9   H91   107.55  3.000
 2AA  H92   C9   O2'   111.68  3.000
 2AA  H91   C9   O2'   107.81  3.000
 2AA  H92   C9   C1'   110.05  3.000
 2AA  H91   C9   C1'   107.42  3.000
 2AA  O2'   C9   C1'   112.11  3.000
 2AA  P2    O2'  C9    123.17  3.000
 2AA  O8    P2   O9    109.15  3.000
 2AA  O8    P2   O1'   109.08  3.000
 2AA  O9    P2   O1'   122.25  3.000
 2AA  O8    P2   O2'    97.65  3.000
 2AA  O9    P2   O2'   110.03  3.000
 2AA  O1'   P2   O2'   105.86  3.000
 2AA  P1    O8   P2    123.27  3.000
 2AA  O5    P1   O6    109.77  3.000
 2AA  O5    P1   O7    110.30  3.000
 2AA  O6    P1   O7    120.00  3.000
 2AA  O5    P1   O8     93.27  3.000
 2AA  O6    P1   O8    109.93  3.000
 2AA  O7    P1   O8    110.31  3.000
 2AA  C14   O5   P1    118.02  3.000
 2AA  H142  C14  H141  108.21  3.000
 2AA  H142  C14  C8    108.53  3.000
 2AA  H141  C14  C8    109.87  3.000
 2AA  H142  C14  O5    110.45  3.000
 2AA  H141  C14  O5    111.56  3.000
 2AA  C8    C14  O5    108.17  3.000
 2AA  H8    C8   C7    109.62  3.000
 2AA  H8    C8   O2    108.59  3.000
 2AA  C7    C8   O2    106.18  3.000
 2AA  H8    C8   C14   108.10  3.000
 2AA  C7    C8   C14   113.63  3.000
 2AA  O2    C8   C14   110.63  3.000
 2AA  C5    O2   C8    110.82  3.000
 2AA  H7    C7   C6    111.55  3.000
 2AA  H7    C7   O4    111.23  3.000
 2AA  C6    C7   O4    110.90  3.000
 2AA  H7    C7   C8    112.04  3.000
 2AA  C6    C7   C8    102.21  3.000
 2AA  O4    C7   C8    108.55  3.000
 2AA  HO4   O4   C7    107.47  3.000
 2AA  H6    C6   C5    111.02  3.000
 2AA  H6    C6   O3    111.81  3.000
 2AA  C5    C6   O3    109.58  3.000
 2AA  H6    C6   C7    109.10  3.000
 2AA  C5    C6   C7    100.62  3.000
 2AA  O3    C6   C7    114.20  3.000
 2AA  HO3   O3   C6    108.66  3.000
 2AA  H5    C5   N3    104.76  3.000
 2AA  H5    C5   C6    107.45  3.000
 2AA  N3    C5   C6    117.00  3.000
 2AA  H5    C5   O2    110.36  3.000
 2AA  N3    C5   O2    110.44  3.000
 2AA  C6    C5   O2    106.73  3.000
 2AA  C1    N3   C4    119.76  3.000
 2AA  C1    N3   C5    122.23  3.000
 2AA  C4    N3   C5    117.83  3.000
 2AA  H4    C4   C3    121.39  3.000
 2AA  H4    C4   N3    116.23  3.000
 2AA  C3    C4   N3    122.38  3.000
 2AA  H3    C3   C2    122.62  3.000
 2AA  H3    C3   C4    121.23  3.000
 2AA  C2    C3   C4    116.15  3.000
 2AA  N1    C2   N2    118.29  3.000
 2AA  N1    C2   C3    122.00  3.000
 2AA  N2    C2   C3    119.71  3.000
 2AA  HN22  N2   HN21  118.04  3.000
 2AA  HN22  N2   C2    120.17  3.000
 2AA  HN21  N2   C2    121.65  3.000
 2AA  C1    N1   C2    121.52  3.000
 2AA  O1    C1   N1    121.87  3.000
 2AA  O1    C1   N3    120.03  3.000
 2AA  N1    C1   N3    118.10  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
 2AA  CONST_01  C8'   C9'  C10  C11     0.00   0.0  0
 2AA  CONST_02  C8'   C7'  C6'  C11     0.00   0.0  0
 2AA  CONST_03  C2'   C7'  C6'  C11   180.00   0.0  0
 2AA  CONST_04  C4'   C5'  C6'  C11   180.00   0.0  0
 2AA  CONST_05  C7'   C6'  C11  C10     0.00   0.0  0
 2AA  CONST_06  C5'   C6'  C11  C10   180.00   0.0  0
 2AA  CONST_07  C7'   C8'  C9'  C10     0.00   0.0  0
 2AA  CONST_08  C6'   C11  C10  C9'     0.00   0.0  0
 2AA  CONST_09  C6'   C7'  C8'  C9'     0.00   0.0  0
 2AA  CONST_10  C2'   C7'  C8'  C9'   180.00   0.0  0
 2AA  CONST_11  C5'   C6'  C7'  C8'   180.00   0.0  0
 2AA  CONST_12  C3'   C2'  C7'  C8'   180.00   0.0  0
 2AA  CONST_13  C4'   C5'  C6'  C7'     0.00   0.0  0
 2AA  CONST_14  C4'   C3'  C2'  C7'     0.00   0.0  0
 2AA  CONST_15  C3'   C2'  C7'  C6'     0.00   0.0  0
 2AA  CONST_16  C3'   C4'  C5'  C6'     0.00   0.0  0
 2AA  CONST_17  C2'   C7'  C6'  C5'     0.00   0.0  0
 2AA  CONST_18  C2'   C3'  C4'  C5'     0.00   0.0  0
 2AA  CONST_19  C2    C3   C4   N3      0.00   0.0  0
 2AA  CONST_20  C2    N1   C1   N3      0.00   0.0  0
 2AA  CONST_21  N1    C1   N3   C4      0.00   0.0  0
 2AA  CONST_22  N1    C2   C3   C4      0.00   0.0  0
 2AA  CONST_23  C1    N3   C4   C3      0.00   0.0  0
 2AA  CONST_24  C1    N1   C2   C3      0.00   0.0  0
 2AA  CONST_25  C3    C4   N3   C5    180.00   0.0  0
 2AA  CONST_26  N1    C1   N3   C5    180.00   0.0  0
 2AA  CONST_27  C9'   C10  C11  N5    180.00   0.0  0
 2AA  CONST_28  C7'   C6'  C11  N5    180.00   0.0  0
 2AA  CONST_29  C5'   C6'  C11  N5      0.00   0.0  0
 2AA  CONST_30  S1    C2'  C7'  C8'     0.00   0.0  0
 2AA  CONST_31  S1    C2'  C7'  C6'   180.00   0.0  0
 2AA  CONST_32  S1    C2'  C3'  C4'   180.00   0.0  0
 2AA  CONST_33  O1    C1   N3   C5      0.00   0.0  0
 2AA  CONST_34  O1    C1   N3   C4    180.00   0.0  0
 2AA  CONST_35  N2    C2   C3   C4    180.00   0.0  0
 2AA  CONST_36  O1    C1   N1   C2    180.00   0.0  0
 2AA  CONST_37  C1    N1   C2   N2    180.00   0.0  0
 2AA  CONST_38  H9'   C9'  C10  C11   180.00   0.0  0
 2AA  CONST_39  H5'   C5'  C6'  C11     0.00   0.0  0
 2AA  CONST_40  H8'   C8'  C9'  C10   180.00   0.0  0
 2AA  CONST_41  H10   C10  C9'  C8'   180.00   0.0  0
 2AA  CONST_42  H3'   C3'  C2'  C7'   180.00   0.0  0
 2AA  CONST_43  H4'   C4'  C5'  C6'   180.00   0.0  0
 2AA  CONST_44  H4    C4   N3   C5      0.00   0.0  0
 2AA  CONST_45  H3    C3   C4   N3    180.00   0.0  0
 2AA  CONST_50  HN21  N2   C2   C3      0.00   0.0  0
 2AA  CONST_51  HN22  N2   C2   C3    180.00   0.0  0
 2AA  Var_01    O3'   S1   C2'  C7'   177.38  30.0  2
 2AA  Var_02    C1'   N4   S1   C2'    58.50  30.0  3
 2AA  Var_03    C8    C14  O5   P1   -165.08  30.0  3
 2AA  Var_04    H131  C13  N5   C11  -166.85  30.0  3
 2AA  Var_05    H121  C12  N5   C11   -74.60  30.0  3
 2AA  Var_06    C9    C1'  N4   S1    169.05  30.0  3
 2AA  Var_07    O2'   C9   C1'  N4     72.58  30.0  3
 2AA  Var_08    O1'   P2   O2'  C9   -161.19  30.0  3
 2AA  Var_09    O7    P1   O8   P2    -93.56  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
 2AA  chir_03  C8  C14  O2  C7  negativ
 2AA  chir_04  C7  O4   C8  C6  positiv
 2AA  chir_05  C6  O3   C7  C5  positiv
 2AA  chir_06  C5  O2   N3  C6  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
 2AA  plan-1  C5    0.020
 2AA  plan-1  N3    0.020
 2AA  plan-1  C4    0.020
 2AA  plan-1  C3    0.020
 2AA  plan-1  C2    0.020
 2AA  plan-1  N2    0.020
 2AA  plan-1  N1    0.020
 2AA  plan-1  C1    0.020
 2AA  plan-1  O1    0.020
 2AA  plan-1  H4    0.020
 2AA  plan-1  H3    0.020
 2AA  plan-2  N5    0.020
 2AA  plan-2  C11   0.020
 2AA  plan-2  C10   0.020
 2AA  plan-2  C9'   0.020
 2AA  plan-2  C8'   0.020
 2AA  plan-2  C7'   0.020
 2AA  plan-2  C6'   0.020
 2AA  plan-2  C5'   0.020
 2AA  plan-2  C4'   0.020
 2AA  plan-2  C3'   0.020
 2AA  plan-2  C2'   0.020
 2AA  plan-2  S1    0.020
 2AA  plan-2  H10   0.020
 2AA  plan-2  H9'   0.020
 2AA  plan-2  H8'   0.020
 2AA  plan-2  H5'   0.020
 2AA  plan-2  H4'   0.020
 2AA  plan-2  H3'   0.020
 2AA  plan-3  C13   0.020
 2AA  plan-3  N5    0.020
 2AA  plan-3  C12   0.020
 2AA  plan-3  C11   0.020
 2AA  plan-4  C2    0.020
 2AA  plan-4  N2    0.020
 2AA  plan-4  HN21  0.020
 2AA  plan-4  HN22  0.020

