IPL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.37Å | 1.43Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.30Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.46Å | 1.41Å | Aromatic |
| C3 | C3' | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.37Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.41Å | 1.45Å | Aromatic |
| C1' | C2' | sing | 1.53Å | 1.49Å | |
| C1' | O4P | sing | 1.43Å | 1.28Å | |
| C1' | H1'1 | sing | 1.09Å | 1.12Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | C3' | sing | 1.53Å | 1.50Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| P | O1P | doub | 1.48Å | 1.49Å | |
| P | O2P | sing | 1.61Å | 1.57Å | |
| P | O3P | sing | 1.61Å | 1.47Å | |
| P | O4P | sing | 1.61Å | 1.53Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 109.9° | 109.9° |
| C2 | N1 | HN1 | 128.8° | 125.1° |
| N1 | C2 | C3 | 107.8° | 109.9° |
| N1 | C2 | H2 | 128.2° | 125.0° |
| C8 | N1 | HN1 | 121.3° | 125.0° |
| N1 | C8 | C7 | 127.6° | 133.5° |
| N1 | C8 | C9 | 108.1° | 107.1° |
| C3 | C2 | H2 | 124.0° | 125.1° |
| C2 | C3 | C9 | 108.2° | 107.0° |
| C2 | C3 | C3' | 126.7° | 126.5° |
| C9 | C3 | C3' | 125.1° | 126.5° |
| C3 | C9 | C4 | 134.9° | 134.0° |
| C3 | C9 | C8 | 106.0° | 106.1° |
| C3 | C3' | C2' | 111.8° | 109.5° |
| C3 | C3' | H3'1 | 111.4° | 109.5° |
| C3 | C3' | H3'2 | 111.4° | 109.5° |
| C5 | C4 | C9 | 117.8° | 119.8° |
| C5 | C4 | H4 | 121.1° | 120.1° |
| C4 | C5 | C6 | 121.8° | 120.5° |
| C4 | C5 | H5 | 120.2° | 119.8° |
| C9 | C4 | H4 | 121.2° | 120.1° |
| C4 | C9 | C8 | 118.1° | 119.9° |
| C6 | C5 | H5 | 118.0° | 119.7° |
| C5 | C6 | C7 | 121.1° | 120.7° |
| C5 | C6 | H6 | 119.3° | 119.6° |
| C7 | C6 | H6 | 119.5° | 119.7° |
| C6 | C7 | C8 | 117.7° | 119.8° |
| C6 | C7 | H7 | 121.6° | 120.1° |
| C8 | C7 | H7 | 120.7° | 120.2° |
| C7 | C8 | C9 | 123.5° | 119.4° |
| C2' | C1' | O4P | 119.7° | 109.5° |
| C2' | C1' | H1'1 | 108.5° | 109.5° |
| C2' | C1' | H1'2 | 108.5° | 109.5° |
| C1' | C2' | C3' | 138.1° | 109.5° |
| C1' | C2' | H2'1 | 102.4° | 109.4° |
| C1' | C2' | H2'2 | 102.5° | 109.4° |
| O4P | C1' | H1'1 | 108.6° | 109.4° |
| O4P | C1' | H1'2 | 108.6° | 109.5° |
| C1' | O4P | P | 137.6° | 106.8° |
| H1'1 | C1' | H1'2 | 101.4° | 109.5° |
| C3' | C2' | H2'1 | 102.5° | 109.5° |
| C3' | C2' | H2'2 | 102.5° | 109.5° |
| C2' | C3' | H3'1 | 111.3° | 109.5° |
| C2' | C3' | H3'2 | 111.4° | 109.5° |
| H2'1 | C2' | H2'2 | 105.7° | 109.5° |
| H3'1 | C3' | H3'2 | 99.0° | 109.4° |
| O1P | P | O2P | 106.4° | 109.4° |
| O1P | P | O3P | 116.3° | 109.5° |
| O1P | P | O4P | 111.8° | 109.5° |
| O2P | P | O3P | 113.0° | 109.5° |
| O2P | P | O4P | 106.7° | 109.5° |
| P | O2P | HOP2 | 106.4° | 106.8° |
| O3P | P | O4P | 102.4° | 109.5° |
| P | O3P | HOP3 | 116.3° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | HN1 | 180.0° | 179.9° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C9 | 0.4° | 0.3° |
| N1 | C2 | C3 | C3' | 176.3° | 179.9° |
| C2 | N1 | C8 | C7 | 170.0° | 180.0° |
| C2 | N1 | C8 | C9 | 0.3° | 0.3° |
| C8 | N1 | C2 | C3 | 0.4° | 0.0° |
| C8 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C8 | C9 | C3 | 0.1° | 0.4° |
| N1 | C8 | C9 | C4 | 170.2° | 179.7° |
| N1 | C8 | C7 | C6 | 168.1° | 180.0° |
| N1 | C8 | C7 | C9 | 168.2° | 179.7° |
| N1 | C8 | C7 | H7 | 11.9° | 0.1° |
| HN1 | N1 | C2 | C3 | 179.6° | 179.9° |
| HN1 | N1 | C2 | H2 | 0.4° | 0.0° |
| HN1 | N1 | C8 | C7 | 10.0° | 0.1° |
| HN1 | N1 | C8 | C9 | 179.7° | 179.8° |
| C2 | C3 | C9 | C3' | 176.7° | 179.7° |
| C2 | C3 | C9 | C4 | 168.0° | 179.5° |
| C2 | C3 | C9 | C8 | 0.2° | 0.4° |
| C2 | C3 | C3' | C2' | 82.3° | 90.1° |
| C2 | C3 | C3' | H3'1 | 152.5° | 29.9° |
| C2 | C3 | C3' | H3'2 | 43.0° | 149.9° |
| H2 | C2 | C3 | C9 | 179.6° | 179.8° |
| H2 | C2 | C3 | C3' | 3.7° | 0.1° |
| C3 | C9 | C4 | C5 | 166.3° | 179.5° |
| C3 | C9 | C4 | C8 | 166.7° | 179.0° |
| C3 | C9 | C4 | H4 | 13.8° | 0.7° |
| C3 | C9 | C8 | C7 | 170.3° | 179.8° |
| C9 | C3 | C3' | C2' | 101.6° | 90.3° |
| C9 | C3 | C3' | H3'1 | 23.6° | 149.7° |
| C9 | C3 | C3' | H3'2 | 133.1° | 29.7° |
| C3' | C3 | C9 | C4 | 8.7° | 0.8° |
| C3' | C3 | C9 | C8 | 176.5° | 179.9° |
| C3 | C3' | C2' | C1' | 39.2° | 180.0° |
| C3 | C3' | C2' | H3'1 | 125.3° | 120.0° |
| C3 | C3' | C2' | H3'2 | 125.3° | 120.0° |
| C3 | C3' | C2' | H2'1 | 86.0° | 60.0° |
| C3 | C3' | C2' | H2'2 | 164.5° | 60.0° |
| C3 | C3' | H3'1 | H3'2 | 117.3° | 120.0° |
| C5 | C4 | C9 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.5° |
| C9 | C4 | C5 | C6 | 0.9° | 0.2° |
| C9 | C4 | C5 | H5 | 179.2° | 179.7° |
| C4 | C9 | C8 | C7 | 0.0° | 0.6° |
| H4 | C4 | C5 | C6 | 179.1° | 180.0° |
| H4 | C4 | C5 | H5 | 0.9° | 0.1° |
| H4 | C4 | C9 | C8 | 179.5° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| H5 | C5 | C6 | C7 | 179.2° | 180.0° |
| H5 | C5 | C6 | H6 | 0.8° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.1° |
| H7 | C7 | C8 | C9 | 179.9° | 179.8° |
| C2' | C1' | O4P | H1'1 | 125.3° | 120.0° |
| C2' | C1' | O4P | H1'2 | 125.3° | 120.0° |
| C2' | C1' | H1'1 | H1'2 | 114.2° | 120.0° |
| C1' | C2' | C3' | H2'1 | 125.3° | 120.0° |
| C1' | C2' | C3' | H2'2 | 125.3° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 107.0° | 119.9° |
| C1' | C2' | C3' | H3'1 | 86.0° | 60.0° |
| C1' | C2' | C3' | H3'2 | 164.5° | 60.0° |
| C2' | C1' | O4P | P | 177.2° | 180.0° |
| O4P | C1' | H1'1 | H1'2 | 114.2° | 120.0° |
| O4P | C1' | C2' | C3' | 126.8° | 180.0° |
| O4P | C1' | C2' | H2'1 | 1.5° | 60.0° |
| O4P | C1' | C2' | H2'2 | 107.9° | 59.9° |
| C1' | O4P | P | O1P | 7.7° | 60.0° |
| C1' | O4P | P | O2P | 123.6° | 180.0° |
| C1' | O4P | P | O3P | 117.5° | 60.0° |
| H1'1 | C1' | C2' | C3' | 1.5° | 60.0° |
| H1'1 | C1' | C2' | H2'1 | 123.8° | 179.9° |
| H1'1 | C1' | C2' | H2'2 | 126.8° | 60.0° |
| H1'1 | C1' | O4P | P | 57.5° | 60.0° |
| H1'2 | C1' | C2' | C3' | 107.9° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 126.8° | 60.0° |
| H1'2 | C1' | C2' | H2'2 | 17.4° | 180.0° |
| H1'2 | C1' | O4P | P | 51.9° | 60.0° |
| C3' | C2' | H2'1 | H2'2 | 107.0° | 120.1° |
| C2' | C3' | H3'1 | H3'2 | 117.2° | 120.0° |
| H2'1 | C2' | C3' | H3'1 | 148.7° | 180.0° |
| H2'1 | C2' | C3' | H3'2 | 39.2° | 60.0° |
| H2'2 | C2' | C3' | H3'1 | 39.2° | 60.0° |
| H2'2 | C2' | C3' | H3'2 | 70.2° | 179.9° |
| O1P | P | O2P | O3P | 128.8° | 120.0° |
| O1P | P | O2P | O4P | 119.5° | 120.0° |
| O1P | P | O3P | O4P | 122.2° | 120.0° |
| O1P | P | O2P | HOP2 | 180.0° | 60.1° |
| O1P | P | O3P | HOP3 | 180.0° | 180.0° |
| O2P | P | O3P | O4P | 114.4° | 120.0° |
| O2P | P | O3P | HOP3 | 56.5° | 60.0° |
| O3P | P | O2P | HOP2 | 51.2° | 60.0° |
| O4P | P | O2P | HOP2 | 60.5° | 180.0° |
| O4P | P | O3P | HOP3 | 57.8° | 60.0° |
