# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 13:50:09 2022
#   Inital geometry file: a 182 line input string
#   Ligand name: 5'-O-[(R)-{[(R)-{[(S)-{[(S)-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N=C(CN2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1
#
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
 A4P  A4P  5'-O-[(R)-{[(R)-{[(S)-{[(S)-[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine  ligand  68  48  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A4P
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
 A4P  N9R   N  NR5    0  -0.510  -0.9195  17.5314  21.9812
 A4P  C8R   C  CR15   0   0.096  -0.8816  18.8997  22.0761
 A4P  N7R   N  N      0  -0.470  -0.1680  19.4748  21.1621
 A4P  C5R   C  CR56   0   0.109   0.3156  18.4344  20.4118
 A4P  C6R   C  CR6    0   0.357   1.1885  18.3901  19.3093
 A4P  N6R   N  NH2    0  -0.741   1.7904  19.4810  18.8152
 A4P  N1R   N  N      0  -0.464   1.4051  17.2009  18.7350
 A4P  C1R   C  CH1    0   0.229  -1.4494  16.7244  23.0684
 A4P  C2R   C  CR16   0   0.049   0.8464  16.1174  19.2638
 A4P  N3R   N  N      0  -0.508   0.0818  16.0282  20.3371
 A4P  C4R   C  CR56   0   0.416  -0.1474  17.2167  20.8917
 A4P  O5'   O  O2     0  -0.654   2.0573  15.8220  23.2842
 A4P  C4'   C  CH1    0   0.067  -0.0280  15.3502  24.3270
 A4P  O4'   O  O2     0  -0.484  -0.5314  16.6647  24.1238
 A4P  C3'   C  CH1    0   0.052  -0.5414  14.5166  23.1511
 A4P  O3'   O  OH1    0  -0.684  -0.8248  13.2097  23.5852
 A4P  C2'   C  CH1    0  -0.077  -1.8006  15.2818  22.7133
 A4P  O2'   O  OH1    0  -0.649  -2.8946  14.9207  23.5161
 A4P  PA    P  P      0   1.328   3.6781  15.7722  23.0201
 A4P  O1A   O  OP    -1  -0.861   3.8376  15.9772  21.5499
 A4P  O2A   O  O      0  -0.674   4.2766  14.5930  23.7213
 A4P  O3A   O  O2     0  -0.734   4.2310  17.0767  23.8493
 A4P  PB    P  P      0   1.289   3.6836  18.6179  24.0327
 A4P  O1B   O  OP    -1  -0.847   3.5158  18.8341  25.5031
 A4P  O2B   O  O      0  -0.740   2.5781  18.9173  23.0772
 A4P  O3B   O  O2     0  -0.709   5.0631  19.4169  23.6092
 A4P  PG    P  P      0   1.248   5.4630  20.1227  22.1798
 A4P  O1G   O  OP    -1  -0.823   5.0594  19.2785  21.0158
 A4P  O2G   O  O      0  -0.807   6.8795  20.5798  22.3394
 A4P  O3G   O  O2     0  -0.639   4.4950  21.4584  22.3068
 A4P  PD    P  P      0   1.264   3.7461  22.3377  21.1492
 A4P  O1D   O  OP    -1  -0.741   3.6400  23.7286  21.6918
 A4P  O2D   O  O      0  -0.807   2.5312  21.6282  20.6329
 A4P  O3D   O  O2     0  -0.516   4.8215  22.2842  19.9100
 A4P  N1    N  N      0  -0.497   6.0914  26.6996  15.6953
 A4P  C2    C  CR6    0   0.670   7.0244  26.5775  14.7803
 A4P  N2    N  NH2    0  -0.734   7.0983  27.4731  13.7945
 A4P  N3    N  NR16   0  -0.670   7.9227  25.5654  14.7830
 A4P  C4    C  CR6    0   0.453   7.9894  24.5763  15.7744
 A4P  O4    O  O      0  -0.660   8.8710  23.7287  15.7122
 A4P  N5    N  N      0  -0.360   6.9843  23.8686  17.8647
 A4P  C6    C  CR6    0   0.130   6.0050  23.9036  18.6735
 A4P  C6A   C  CH2    0  -0.335   6.0069  23.0571  19.9075
 A4P  C7    C  C      0  -0.292   4.7663  24.7329  18.4236
 A4P  N8    N  NR16   0  -0.594   5.1199  25.8700  17.6031
 A4P  C9    C  CR66   0   0.415   6.0605  25.7560  16.6527
 A4P  C10   C  CR66   0  -0.007   6.9699  24.7021  16.7555
 A4P  H8R   H  HCR5   0   0.310  -1.4246  19.4131  22.8574
 A4P  H6R1  H  HNH2   0   0.406   2.4980  19.3244  18.1153
 A4P  H6R2  H  HNH2   0   0.404   1.9428  20.2905  19.4182
 A4P  H1R   H  HCH1   0   0.241  -2.3437  17.2562  23.4037
 A4P  H2R   H  HCR6   0   0.269   1.0519  15.1857  18.7470
 A4P  H5'1  H  HCH2   0   0.263   1.8109  14.3697  24.7507
 A4P  H5'2  H  HCH2   0   0.254   1.7389  16.0364  25.3210
 A4P  H4'   H  HCH1   0   0.216  -0.4445  14.9478  25.2601
 A4P  H3'   H  HCH1   0   0.191   0.1778  14.5168  22.3296
 A4P  HO'3  H  HOH1   0   0.453  -0.7820  12.6170  22.8278
 A4P  H2'   H  HCH1   0   0.238  -2.0234  15.1529  21.6488
 A4P  HO'2  H  HOH1   0   0.442  -2.7745  13.9919  23.7543
 A4P  HN21  H  HNH2   0   0.436   7.8123  27.4412  13.0869
 A4P  HN22  H  HNH2   0   0.440   6.4521  28.2428  13.7816
 A4P  H6A1  H  HCH2   0   0.237   6.0698  23.7030  20.7907
 A4P  H6A2  H  HCH2   0   0.266   6.8812  22.4030  19.9113
 A4P  H71   H  H      0   0.243   3.9982  24.1104  17.9434
 A4P  H72   H  H      0   0.253   4.3429  25.0805  19.3664
 A4P  HN8   H  HNR6   0   0.404   4.4499  26.6167  17.5040
 A4P  C5'   C  CH2    0  -0.267   1.4776  15.3781  24.4830
 A4P  HN3   H  HNR6   0   0.417   8.6197  25.5122  14.0519

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
 A4P  N9R  C8R   aromatic  1.372  0.020  1.372
 A4P  N9R  C1R   single    1.454  0.020  1.454
 A4P  N9R  C4R   aromatic  1.372  0.020  1.372
 A4P  C8R  N7R   aromatic  1.294  0.020  1.294
 A4P  C8R  H8R   single    0.930  0.020  1.080
 A4P  N7R  C5R   aromatic  1.371  0.020  1.371
 A4P  C5R  C6R   aromatic  1.407  0.020  1.407
 A4P  C5R  C4R   aromatic  1.388  0.020  1.388
 A4P  C6R  N6R   single    1.340  0.020  1.340
 A4P  C6R  N1R   aromatic  1.338  0.020  1.338
 A4P  N6R  H6R1  single    0.890  0.020  1.040
 A4P  N6R  H6R2  single    0.890  0.020  1.040
 A4P  N1R  C2R   aromatic  1.329  0.020  1.329
 A4P  C1R  O4'   single    1.400  0.020  1.400
 A4P  C1R  C2'   single    1.527  0.020  1.527
 A4P  C1R  H1R   single    0.970  0.020  1.090
 A4P  C2R  N3R   aromatic  1.321  0.020  1.321
 A4P  C2R  H2R   single    0.930  0.020  1.080
 A4P  N3R  C4R   aromatic  1.331  0.020  1.331
 A4P  O5'  C5'   single    1.404  0.020  1.404
 A4P  O5'  PA    single    1.643  0.020  1.643
 A4P  C5'  C4'   single    1.514  0.020  1.514
 A4P  C5'  H5'1  single    0.970  0.020  1.090
 A4P  C5'  H5'2  single    0.970  0.020  1.090
 A4P  C4'  O4'   single    1.422  0.020  1.422
 A4P  C4'  C3'   single    1.530  0.020  1.530
 A4P  C4'  H4'   single    0.970  0.020  1.090
 A4P  C3'  O3'   single    1.406  0.020  1.406
 A4P  C3'  C2'   single    1.537  0.020  1.537
 A4P  C3'  H3'   single    0.970  0.020  1.090
 A4P  O3'  HO'3  single    0.850  0.020  0.980
 A4P  C2'  O2'   single    1.404  0.020  1.404
 A4P  C2'  H2'   single    0.970  0.020  1.090
 A4P  O2'  HO'2  single    0.850  0.020  0.980
 A4P  PA   O1A   deloc     1.493  0.020  1.493
 A4P  PA   O2A   deloc     1.497  0.020  1.497
 A4P  PA   O3A   single    1.642  0.020  1.642
 A4P  O3A  PB    single    1.646  0.020  1.646
 A4P  PB   O1B   deloc     1.496  0.020  1.496
 A4P  PB   O2B   deloc     1.492  0.020  1.492
 A4P  PB   O3B   single    1.649  0.020  1.649
 A4P  O3B  PG    single    1.644  0.020  1.644
 A4P  PG   O1G   deloc     1.493  0.020  1.493
 A4P  PG   O2G   deloc     1.497  0.020  1.497
 A4P  PG   O3G   single    1.654  0.020  1.654
 A4P  O3G  PD    single    1.635  0.020  1.635
 A4P  PD   O1D   deloc     1.497  0.020  1.497
 A4P  PD   O2D   deloc     1.499  0.020  1.499
 A4P  PD   O3D   single    1.642  0.020  1.642
 A4P  O3D  C6A   single    1.415  0.020  1.415
 A4P  N1   C2    double    1.312  0.020  1.312
 A4P  N1   C9    single    1.345  0.020  1.345
 A4P  C2   N2    single    1.334  0.020  1.334
 A4P  C2   N3    single    1.353  0.020  1.353
 A4P  N2   HN21  single    0.860  0.020  1.020
 A4P  N2   HN22  single    0.860  0.020  1.020
 A4P  N3   C4    single    1.402  0.020  1.402
 A4P  N3   HN3   single    0.860  0.020  1.020
 A4P  C4   O4    double    1.225  0.020  1.225
 A4P  C4   C10   single    1.420  0.020  1.420
 A4P  N5   C6    double    1.271  0.020  1.271
 A4P  N5   C10   single    1.387  0.020  1.387
 A4P  C6   C6A   single    1.496  0.020  1.496
 A4P  C6   C7    single    1.511  0.020  1.511
 A4P  C6A  H6A1  single    0.970  0.020  1.090
 A4P  C6A  H6A2  single    0.970  0.020  1.090
 A4P  C7   N8    single    1.446  0.020  1.446
 A4P  C7   H71   single    0.970  0.020  1.090
 A4P  C7   H72   single    0.970  0.020  1.090
 A4P  N8   C9    single    1.342  0.020  1.342
 A4P  N8   HN8   single    0.890  0.020  1.040
 A4P  C9   C10   double    1.396  0.020  1.396

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
 A4P  C4R   N9R  C1R   132.20  3.000
 A4P  C4R   N9R  C8R   105.55  3.000
 A4P  C1R   N9R  C8R   120.78  3.000
 A4P  H8R   C8R  N7R   125.18  3.000
 A4P  H8R   C8R  N9R   120.64  3.000
 A4P  N7R   C8R  N9R   114.17  3.000
 A4P  C5R   N7R  C8R   104.11  3.000
 A4P  C4R   C5R  C6R   116.75  3.000
 A4P  C4R   C5R  N7R   111.03  3.000
 A4P  C6R   C5R  N7R   132.20  3.000
 A4P  N1R   C6R  N6R   119.50  3.000
 A4P  N1R   C6R  C5R   117.69  3.000
 A4P  N6R   C6R  C5R   122.81  3.000
 A4P  H6R2  N6R  H6R1  115.38  3.000
 A4P  H6R2  N6R  C6R   119.65  3.000
 A4P  H6R1  N6R  C6R   116.43  3.000
 A4P  C2R   N1R  C6R   119.07  3.000
 A4P  H1R   C1R  C2'   110.05  3.000
 A4P  H1R   C1R  O4'   109.03  3.000
 A4P  C2'   C1R  O4'   106.61  3.000
 A4P  H1R   C1R  N9R   104.92  3.000
 A4P  C2'   C1R  N9R   115.74  3.000
 A4P  O4'   C1R  N9R   110.39  3.000
 A4P  H2R   C2R  N3R   116.02  3.000
 A4P  H2R   C2R  N1R   115.53  3.000
 A4P  N3R   C2R  N1R   128.45  3.000
 A4P  C4R   N3R  C2R   112.20  3.000
 A4P  N3R   C4R  C5R   125.56  3.000
 A4P  N3R   C4R  N9R   129.23  3.000
 A4P  C5R   C4R  N9R   105.13  3.000
 A4P  PA    O5'  C5'   122.35  3.000
 A4P  H4'   C4'  C3'   109.03  3.000
 A4P  H4'   C4'  O4'   109.02  3.000
 A4P  C3'   C4'  O4'   105.96  3.000
 A4P  H4'   C4'  C5'   107.24  3.000
 A4P  C3'   C4'  C5'   115.02  3.000
 A4P  O4'   C4'  C5'   110.47  3.000
 A4P  C4'   O4'  C1R   112.29  3.000
 A4P  H3'   C3'  C2'   108.98  3.000
 A4P  H3'   C3'  O3'   111.42  3.000
 A4P  C2'   C3'  O3'   112.68  3.000
 A4P  H3'   C3'  C4'   110.92  3.000
 A4P  C2'   C3'  C4'   102.86  3.000
 A4P  O3'   C3'  C4'   109.68  3.000
 A4P  HO'3  O3'  C3'   108.69  3.000
 A4P  H2'   C2'  O2'   111.53  3.000
 A4P  H2'   C2'  C3'   112.64  3.000
 A4P  O2'   C2'  C3'   110.33  3.000
 A4P  H2'   C2'  C1R   112.59  3.000
 A4P  O2'   C2'  C1R   106.81  3.000
 A4P  C3'   C2'  C1R   102.46  3.000
 A4P  HO'2  O2'  C2'   106.93  3.000
 A4P  O3A   PA   O2A   104.76  3.000
 A4P  O3A   PA   O1A   110.63  3.000
 A4P  O2A   PA   O1A   121.79  3.000
 A4P  O3A   PA   O5'   103.12  3.000
 A4P  O2A   PA   O5'   110.06  3.000
 A4P  O1A   PA   O5'   105.04  3.000
 A4P  PB    O3A  PA    133.50  3.000
 A4P  O3B   PB   O2B   110.99  3.000
 A4P  O3B   PB   O1B   106.04  3.000
 A4P  O2B   PB   O1B   121.17  3.000
 A4P  O3B   PB   O3A    98.44  3.000
 A4P  O2B   PB   O3A   111.29  3.000
 A4P  O1B   PB   O3A   106.39  3.000
 A4P  PG    O3B  PB    129.40  3.000
 A4P  O3G   PG   O2G   107.39  3.000
 A4P  O3G   PG   O1G   110.98  3.000
 A4P  O2G   PG   O1G   120.76  3.000
 A4P  O3G   PG   O3B    97.91  3.000
 A4P  O2G   PG   O3B   105.58  3.000
 A4P  O1G   PG   O3B   111.68  3.000
 A4P  PD    O3G  PG    130.37  3.000
 A4P  O3D   PD   O2D   104.81  3.000
 A4P  O3D   PD   O1D   110.51  3.000
 A4P  O2D   PD   O1D   120.49  3.000
 A4P  O3D   PD   O3G   102.52  3.000
 A4P  O2D   PD   O3G   111.14  3.000
 A4P  O1D   PD   O3G   105.99  3.000
 A4P  C6A   O3D  PD    122.16  3.000
 A4P  C9    N1   C2    116.58  3.000
 A4P  N3    C2   N2    117.83  3.000
 A4P  N3    C2   N1    122.69  3.000
 A4P  N2    C2   N1    119.48  3.000
 A4P  HN22  N2   HN21  118.14  3.000
 A4P  HN22  N2   C2    119.21  3.000
 A4P  HN21  N2   C2    122.55  3.000
 A4P  HN3   N3   C4    116.19  3.000
 A4P  HN3   N3   C2    119.69  3.000
 A4P  C4    N3   C2    124.09  3.000
 A4P  C10   C4   O4    127.81  3.000
 A4P  C10   C4   N3    113.07  3.000
 A4P  O4    C4   N3    119.12  3.000
 A4P  C10   N5   C6    118.97  3.000
 A4P  C7    C6   C6A   116.60  3.000
 A4P  C7    C6   N5    122.79  3.000
 A4P  C6A   C6   N5    120.55  3.000
 A4P  H6A2  C6A  H6A1  107.71  3.000
 A4P  H6A2  C6A  C6    110.04  3.000
 A4P  H6A1  C6A  C6    109.34  3.000
 A4P  H6A2  C6A  O3D   110.09  3.000
 A4P  H6A1  C6A  O3D   111.63  3.000
 A4P  C6    C6A  O3D   108.02  3.000
 A4P  H72   C7   H71   106.67  3.000
 A4P  H72   C7   N8    109.56  3.000
 A4P  H71   C7   N8    111.61  3.000
 A4P  H72   C7   C6    110.50  3.000
 A4P  H71   C7   C6    109.53  3.000
 A4P  N8    C7   C6    108.96  3.000
 A4P  HN8   N8   C9    117.33  3.000
 A4P  HN8   N8   C7    118.40  3.000
 A4P  C9    N8   C7    120.42  3.000
 A4P  C10   C9   N8    117.95  3.000
 A4P  C10   C9   N1    124.56  3.000
 A4P  N8    C9   N1    117.43  3.000
 A4P  C9    C10  N5    121.28  3.000
 A4P  C9    C10  C4    118.92  3.000
 A4P  N5    C10  C4    119.44  3.000
 A4P  H5'2  C5'  H5'1  107.05  3.000
 A4P  H5'2  C5'  C4'   109.06  3.000
 A4P  H5'1  C5'  C4'   108.11  3.000
 A4P  H5'2  C5'  O5'   111.36  3.000
 A4P  H5'1  C5'  O5'   111.98  3.000
 A4P  C4'   C5'  O5'   109.18  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
 A4P  CONST_01  C5R   N7R  C8R  N9R     0.00   0.0  0
 A4P  CONST_02  N7R   C5R  C4R  N9R     0.00   0.0  0
 A4P  CONST_03  C6R   C5R  C4R  N9R   180.00   0.0  0
 A4P  CONST_04  C2R   N3R  C4R  N9R   180.00   0.0  0
 A4P  CONST_05  C5R   C4R  N9R  C8R     0.00   0.0  0
 A4P  CONST_06  N3R   C4R  N9R  C8R   180.00   0.0  0
 A4P  CONST_07  C6R   C5R  N7R  C8R   180.00   0.0  0
 A4P  CONST_08  C4R   C5R  N7R  C8R     0.00   0.0  0
 A4P  CONST_09  C4R   N9R  C8R  N7R     0.00   0.0  0
 A4P  CONST_10  N1R   C6R  C5R  N7R   180.00   0.0  0
 A4P  CONST_11  N3R   C4R  C5R  N7R   180.00   0.0  0
 A4P  CONST_12  C2R   N1R  C6R  C5R     0.00   0.0  0
 A4P  CONST_13  C2R   N3R  C4R  C5R     0.00   0.0  0
 A4P  CONST_14  N3R   C4R  C5R  C6R     0.00   0.0  0
 A4P  CONST_15  N3R   C2R  N1R  C6R     0.00   0.0  0
 A4P  CONST_16  C4R   C5R  C6R  N1R     0.00   0.0  0
 A4P  CONST_17  C4R   N3R  C2R  N1R     0.00   0.0  0
 A4P  CONST_18  C1R   N9R  C8R  N7R   180.00   0.0  0
 A4P  CONST_19  C1R   N9R  C4R  C5R   180.00   0.0  0
 A4P  CONST_21  C4    N3   C2   N1      0.00   0.0  0
 A4P  CONST_23  N8    C9   N1   C2    180.00   0.0  0
 A4P  CONST_24  C10   C9   N1   C2      0.00   0.0  0
 A4P  CONST_25  C10   C4   N3   C2      0.00   0.0  0
 A4P  CONST_26  C9    N1   C2   N3      0.00   0.0  0
 A4P  CONST_28  N6R   C6R  C5R  N7R     0.00   0.0  0
 A4P  CONST_29  C4R   C5R  C6R  N6R   180.00   0.0  0
 A4P  CONST_30  C2R   N1R  C6R  N6R   180.00   0.0  0
 A4P  CONST_31  O4    C4   N3   C2    180.00   0.0  0
 A4P  CONST_32  C9    N1   C2   N2    180.00   0.0  0
 A4P  CONST_33  C4    N3   C2   N2    180.00   0.0  0
 A4P  CONST_34  H8R   C8R  N7R  C5R   180.00   0.0  0
 A4P  CONST_35  H2R   C2R  N1R  C6R   180.00   0.0  0
 A4P  CONST_36  HN3   N3   C2   N1    180.00   0.0  0
 A4P  CONST_37  HN8   N8   C9   N1      0.00   0.0  0
 A4P  CONST_38  H6R1  N6R  C6R  C5R   180.00   0.0  0
 A4P  CONST_40  HN21  N2   C2   N1    180.00   0.0  0
 A4P  CONST_41  HN22  N2   C2   N1      0.00   0.0  0
 A4P  Var_01    N8    C7   C6   N5    -27.72  30.0  1
 A4P  Var_02    C9    C10  N5   C6     13.35  30.0  1
 A4P  Var_03    C9    N8   C7   C6     34.96  30.0  1
 A4P  Var_04    N5    C6   C6A  O3D  -125.40  30.0  1
 A4P  Var_05    C6    C6A  O3D  PD   -123.01  30.0  3
 A4P  Var_06    O1A   PA   O5'  C5'   165.46  30.0  3
 A4P  Var_07    O1B   PB   O3A  PA    123.04  30.0  3
 A4P  Var_08    O1G   PG   O3B  PB    -41.94  30.0  3
 A4P  Var_09    O1D   PD   O3G  PG   -151.09  30.0  3
 A4P  Var_10    H5'1  C5'  O5'  PA    -51.37  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
 A4P  chir_01  C1R  N9R  O4'  C2'  positiv
 A4P  chir_02  C4'  O4'  C5'  C3'  positiv
 A4P  chir_03  C3'  O3'  C4'  C2'  positiv
 A4P  chir_04  C2'  O2'  C3'  C1R  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
 A4P  plan-1  N9R   0.020
 A4P  plan-1  C8R   0.020
 A4P  plan-1  N7R   0.020
 A4P  plan-1  C5R   0.020
 A4P  plan-1  C6R   0.020
 A4P  plan-1  N6R   0.020
 A4P  plan-1  N1R   0.020
 A4P  plan-1  C1R   0.020
 A4P  plan-1  C2R   0.020
 A4P  plan-1  N3R   0.020
 A4P  plan-1  C4R   0.020
 A4P  plan-1  H8R   0.020
 A4P  plan-1  H2R   0.020
 A4P  plan-2  C6R   0.020
 A4P  plan-2  N6R   0.020
 A4P  plan-2  H6R1  0.020
 A4P  plan-2  H6R2  0.020
 A4P  plan-3  N1    0.020
 A4P  plan-3  C2    0.020
 A4P  plan-3  N2    0.020
 A4P  plan-3  N3    0.020
 A4P  plan-3  C4    0.020
 A4P  plan-3  O4    0.020
 A4P  plan-3  N5    0.020
 A4P  plan-3  C7    0.020
 A4P  plan-3  N8    0.020
 A4P  plan-3  C9    0.020
 A4P  plan-3  C10   0.020
 A4P  plan-3  HN21  0.020
 A4P  plan-3  HN22  0.020
 A4P  plan-3  HN8   0.020
 A4P  plan-3  HN3   0.020

