INJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.41Å | Aromatic |
| C2 | O2 | sing | 1.35Å | 1.25Å | |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.27Å | |
| C4 | C5 | sing | 1.39Å | 1.49Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C5 | C13 | sing | 1.51Å | 1.41Å | |
| C6 | N7 | sing | 1.39Å | 1.39Å | |
| N7 | C8 | sing | 1.47Å | 1.53Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.60Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | O9 | sing | 1.43Å | 1.40Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | O10 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.65Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| O10 | HO1O | sing | 0.97Å | 0.95Å | |
| C11 | O11 | sing | 1.43Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.59Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C12 | O12 | sing | 1.43Å | 1.43Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | P | sing | 1.82Å | 1.81Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| P | O1P | doub | 1.48Å | 1.44Å | |
| P | O2P | sing | 1.61Å | 1.49Å | |
| P | O3P | sing | 1.61Å | 1.58Å | |
| 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 | C6 | 121.3° | 120.8° |
| N1 | C2 | O2 | 117.8° | 119.2° |
| N1 | C2 | N3 | 118.9° | 121.8° |
| N1 | C6 | C5 | 117.8° | 119.1° |
| N1 | C6 | N7 | 120.8° | 120.5° |
| O2 | C2 | N3 | 123.3° | 119.1° |
| C2 | O2 | HO2 | 117.8° | 106.8° |
| C2 | N3 | C4 | 125.8° | 120.8° |
| N3 | C4 | O4 | 117.5° | 120.4° |
| N3 | C4 | C5 | 118.0° | 119.2° |
| O4 | C4 | C5 | 123.7° | 120.4° |
| C4 | O4 | HO4 | 117.5° | 106.8° |
| C4 | C5 | C6 | 117.7° | 118.4° |
| C4 | C5 | C13 | 111.4° | 120.8° |
| C6 | C5 | C13 | 130.8° | 120.8° |
| C5 | C6 | N7 | 118.8° | 120.4° |
| C5 | C13 | C14 | 119.3° | 109.4° |
| C5 | C13 | H131 | 108.7° | 109.4° |
| C5 | C13 | H132 | 108.7° | 109.5° |
| C6 | N7 | C8 | 114.0° | 120.0° |
| C6 | N7 | HN7 | 110.6° | 120.0° |
| C8 | N7 | HN7 | 110.6° | 120.0° |
| N7 | C8 | C9 | 108.8° | 109.5° |
| N7 | C8 | H81 | 112.5° | 109.5° |
| N7 | C8 | H82 | 112.5° | 109.4° |
| C9 | C8 | H81 | 112.5° | 109.5° |
| C9 | C8 | H82 | 112.4° | 109.5° |
| C8 | C9 | O9 | 108.3° | 109.5° |
| C8 | C9 | C10 | 117.6° | 109.5° |
| C8 | C9 | H91 | 104.1° | 109.5° |
| H81 | C8 | H82 | 98.0° | 109.4° |
| O9 | C9 | C10 | 107.9° | 109.5° |
| O9 | C9 | H91 | 114.6° | 109.5° |
| C9 | O9 | HO9 | 108.4° | 106.8° |
| C10 | C9 | H91 | 104.6° | 109.5° |
| C9 | C10 | O10 | 103.3° | 109.5° |
| C9 | C10 | C11 | 115.1° | 109.5° |
| C9 | C10 | H101 | 107.3° | 109.5° |
| O10 | C10 | C11 | 99.9° | 109.4° |
| O10 | C10 | H101 | 121.0° | 109.5° |
| C10 | O10 | HO1O | 103.4° | 106.8° |
| C11 | C10 | H101 | 110.4° | 109.5° |
| C10 | C11 | O11 | 102.3° | 109.4° |
| C10 | C11 | C12 | 115.5° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| O11 | C11 | C12 | 106.4° | 109.4° |
| O11 | C11 | H111 | 118.2° | 109.4° |
| C11 | O11 | HO11 | 102.3° | 106.8° |
| C12 | C11 | H111 | 105.5° | 109.5° |
| C11 | C12 | O12 | 104.3° | 109.5° |
| C11 | C12 | H121 | 114.2° | 109.5° |
| C11 | C12 | H122 | 114.1° | 109.5° |
| O12 | C12 | H121 | 114.2° | 109.4° |
| O12 | C12 | H122 | 114.1° | 109.5° |
| C12 | O12 | HO12 | 104.3° | 106.8° |
| H121 | C12 | H122 | 96.4° | 109.4° |
| C14 | C13 | H131 | 108.7° | 109.5° |
| C14 | C13 | H132 | 108.7° | 109.5° |
| C13 | C14 | C15 | 103.8° | 109.4° |
| C13 | C14 | H141 | 114.3° | 109.5° |
| C13 | C14 | H142 | 114.3° | 109.5° |
| H131 | C13 | H132 | 101.3° | 109.5° |
| C15 | C14 | H141 | 114.4° | 109.5° |
| C15 | C14 | H142 | 114.4° | 109.4° |
| C14 | C15 | C16 | 109.3° | 109.4° |
| C14 | C15 | H151 | 112.2° | 109.4° |
| C14 | C15 | H152 | 112.2° | 109.5° |
| H141 | C14 | H142 | 96.1° | 109.6° |
| C16 | C15 | H151 | 112.3° | 109.6° |
| C16 | C15 | H152 | 112.3° | 109.5° |
| C15 | C16 | C17 | 109.5° | 109.4° |
| C15 | C16 | H161 | 112.2° | 109.5° |
| C15 | C16 | H162 | 112.2° | 109.4° |
| H151 | C15 | H152 | 98.2° | 109.4° |
| C17 | C16 | H161 | 112.2° | 109.5° |
| C17 | C16 | H162 | 112.2° | 109.4° |
| C16 | C17 | P | 116.9° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.4° |
| H161 | C16 | H162 | 98.2° | 109.6° |
| P | C17 | H171 | 109.6° | 109.5° |
| P | C17 | H172 | 109.6° | 109.4° |
| C17 | P | O1P | 111.4° | 109.5° |
| C17 | P | O2P | 109.2° | 109.5° |
| C17 | P | O3P | 103.6° | 109.5° |
| H171 | C17 | H172 | 100.6° | 109.5° |
| O1P | P | O2P | 117.1° | 109.4° |
| O1P | P | O3P | 100.8° | 109.4° |
| O2P | P | O3P | 113.8° | 109.5° |
| P | O2P | HOP2 | 109.2° | 106.8° |
| P | O3P | HOP3 | 103.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O2 | N3 | 177.8° | 180.0° |
| N1 | C2 | O2 | HO2 | 180.0° | 90.0° |
| N1 | C2 | N3 | C4 | 1.0° | 0.0° |
| C2 | N1 | C6 | C5 | 9.9° | 0.2° |
| C2 | N1 | C6 | N7 | 171.4° | 180.0° |
| C6 | N1 | C2 | O2 | 174.6° | 179.9° |
| C6 | N1 | C2 | N3 | 7.5° | 0.1° |
| N1 | C6 | C5 | C4 | 6.2° | 0.4° |
| N1 | C6 | C5 | N7 | 161.9° | 179.8° |
| N1 | C6 | C5 | C13 | 177.1° | 179.9° |
| N1 | C6 | N7 | C8 | 7.6° | 0.1° |
| N1 | C6 | N7 | HN7 | 132.8° | 179.9° |
| O2 | C2 | N3 | C4 | 178.7° | 180.0° |
| N3 | C2 | O2 | HO2 | 2.2° | 90.0° |
| C2 | N3 | C4 | O4 | 172.3° | 180.0° |
| C2 | N3 | C4 | C5 | 2.5° | 0.2° |
| N3 | C4 | O4 | C5 | 169.1° | 179.7° |
| N3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.5° |
| N3 | C4 | C5 | C13 | 177.5° | 179.9° |
| O4 | C4 | C5 | C6 | 168.9° | 179.8° |
| O4 | C4 | C5 | C13 | 8.4° | 0.3° |
| C5 | C4 | O4 | HO4 | 10.9° | 89.7° |
| C4 | C5 | C6 | C13 | 176.7° | 179.4° |
| C4 | C5 | C6 | N7 | 168.0° | 179.7° |
| C4 | C5 | C13 | C14 | 93.0° | 90.0° |
| C4 | C5 | C13 | H131 | 32.3° | 150.0° |
| C4 | C5 | C13 | H132 | 141.7° | 30.0° |
| C5 | C6 | N7 | C8 | 153.7° | 179.8° |
| C5 | C6 | N7 | HN7 | 28.5° | 0.2° |
| C6 | C5 | C13 | C14 | 83.9° | 90.6° |
| C6 | C5 | C13 | H131 | 150.9° | 29.4° |
| C6 | C5 | C13 | H132 | 41.4° | 149.4° |
| C13 | C5 | C6 | N7 | 15.3° | 0.3° |
| C5 | C13 | C14 | H131 | 125.2° | 120.0° |
| C5 | C13 | C14 | H132 | 125.2° | 120.0° |
| C5 | C13 | H131 | H132 | 114.3° | 120.0° |
| C5 | C13 | C14 | C15 | 155.4° | 180.0° |
| C5 | C13 | C14 | H141 | 79.4° | 60.0° |
| C5 | C13 | C14 | H142 | 30.1° | 60.1° |
| C6 | N7 | C8 | HN7 | 125.2° | 180.0° |
| C6 | N7 | C8 | C9 | 91.8° | 180.0° |
| C6 | N7 | C8 | H81 | 142.9° | 60.0° |
| C6 | N7 | C8 | H82 | 33.5° | 60.0° |
| N7 | C8 | C9 | H81 | 125.3° | 120.1° |
| N7 | C8 | C9 | H82 | 125.2° | 119.9° |
| N7 | C8 | H81 | H82 | 118.4° | 119.9° |
| N7 | C8 | C9 | O9 | 78.7° | 60.0° |
| N7 | C8 | C9 | C10 | 158.8° | 180.0° |
| N7 | C8 | C9 | H91 | 43.7° | 59.9° |
| HN7 | N7 | C8 | C9 | 143.0° | 0.0° |
| HN7 | N7 | C8 | H81 | 17.7° | 120.0° |
| HN7 | N7 | C8 | H82 | 91.8° | 120.0° |
| C9 | C8 | H81 | H82 | 118.4° | 120.0° |
| C8 | C9 | O9 | C10 | 128.3° | 120.0° |
| C8 | C9 | O9 | H91 | 115.7° | 120.0° |
| C8 | C9 | C10 | H91 | 114.9° | 120.0° |
| C8 | C9 | O9 | HO9 | 180.0° | 60.0° |
| C8 | C9 | C10 | O10 | 47.3° | 60.0° |
| C8 | C9 | C10 | C11 | 60.5° | 180.0° |
| C8 | C9 | C10 | H101 | 176.2° | 60.0° |
| H81 | C8 | C9 | O9 | 156.0° | 60.0° |
| H81 | C8 | C9 | C10 | 33.5° | 60.0° |
| H81 | C8 | C9 | H91 | 81.6° | 180.0° |
| H82 | C8 | C9 | O9 | 46.6° | 180.0° |
| H82 | C8 | C9 | C10 | 76.0° | 60.0° |
| H82 | C8 | C9 | H91 | 168.9° | 60.0° |
| O9 | C9 | C10 | H91 | 122.4° | 120.0° |
| O9 | C9 | C10 | O10 | 75.5° | 180.0° |
| O9 | C9 | C10 | C11 | 176.8° | 60.0° |
| O9 | C9 | C10 | H101 | 53.4° | 60.0° |
| C10 | C9 | O9 | HO9 | 51.7° | 60.0° |
| C9 | C10 | O10 | C11 | 118.9° | 120.0° |
| C9 | C10 | O10 | H101 | 119.9° | 120.0° |
| C9 | C10 | C11 | H101 | 121.6° | 120.0° |
| C9 | C10 | O10 | HO1O | 180.0° | 60.0° |
| C9 | C10 | C11 | O11 | 54.7° | 60.0° |
| C9 | C10 | C11 | C12 | 169.8° | 180.0° |
| C9 | C10 | C11 | H111 | 71.4° | 59.9° |
| H91 | C9 | O9 | HO9 | 64.3° | 179.9° |
| H91 | C9 | C10 | O10 | 162.2° | 60.0° |
| H91 | C9 | C10 | C11 | 54.4° | 60.0° |
| H91 | C9 | C10 | H101 | 68.9° | NaN° |
| O10 | C10 | C11 | H101 | 128.5° | 120.0° |
| O10 | C10 | C11 | O11 | 164.6° | 180.0° |
| O10 | C10 | C11 | C12 | 80.4° | 60.0° |
| O10 | C10 | C11 | H111 | 38.5° | 60.1° |
| C11 | C10 | O10 | HO1O | 61.1° | 60.0° |
| C10 | C11 | O11 | C12 | 121.6° | 120.0° |
| C10 | C11 | O11 | H111 | 120.2° | 120.0° |
| C10 | C11 | C12 | H111 | 121.0° | 120.1° |
| C10 | C11 | O11 | HO11 | 180.0° | 60.0° |
| C10 | C11 | C12 | O12 | 38.2° | 180.0° |
| C10 | C11 | C12 | H121 | 163.5° | 60.0° |
| C10 | C11 | C12 | H122 | 87.0° | 60.0° |
| H101 | C10 | O10 | HO1O | 60.0° | 180.0° |
| H101 | C10 | C11 | O11 | 66.9° | 60.0° |
| H101 | C10 | C11 | C12 | 48.1° | 59.9° |
| H101 | C10 | C11 | H111 | 167.0° | 180.0° |
| O11 | C11 | C12 | H111 | 126.3° | 120.0° |
| O11 | C11 | C12 | O12 | 74.5° | 60.0° |
| O11 | C11 | C12 | H121 | 50.8° | 60.0° |
| O11 | C11 | C12 | H122 | 160.3° | 180.0° |
| C12 | C11 | O11 | HO11 | 58.4° | 60.0° |
| C11 | C12 | O12 | H121 | 125.3° | 120.0° |
| C11 | C12 | O12 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 120.1° | 120.0° |
| C11 | C12 | O12 | HO12 | 180.0° | 180.0° |
| H111 | C11 | O11 | HO11 | 59.8° | 180.0° |
| H111 | C11 | C12 | O12 | 159.2° | 60.0° |
| H111 | C11 | C12 | H121 | 75.5° | 180.0° |
| H111 | C11 | C12 | H122 | 34.0° | 60.1° |
| O12 | C12 | H121 | H122 | 120.1° | 120.0° |
| H121 | C12 | O12 | HO12 | 54.8° | 60.0° |
| H122 | C12 | O12 | HO12 | 54.7° | 60.0° |
| C14 | C13 | H131 | H132 | 114.4° | 120.1° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 119.9° |
| C13 | C14 | H141 | H142 | 120.2° | 120.0° |
| C13 | C14 | C15 | C16 | 75.5° | 180.0° |
| C13 | C14 | C15 | H151 | 159.2° | 59.9° |
| C13 | C14 | C15 | H152 | 49.8° | 60.0° |
| H131 | C13 | C14 | C15 | 30.1° | 60.0° |
| H131 | C13 | C14 | H141 | 155.4° | 180.0° |
| H131 | C13 | C14 | H142 | 95.1° | 59.9° |
| H132 | C13 | C14 | C15 | 79.4° | 60.0° |
| H132 | C13 | C14 | H141 | 45.9° | 59.9° |
| H132 | C13 | C14 | H142 | 155.3° | 180.0° |
| C15 | C14 | H141 | H142 | 120.3° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 118.1° | 120.0° |
| C14 | C15 | C16 | C17 | 173.7° | 180.0° |
| C14 | C15 | C16 | H161 | 48.5° | 60.0° |
| C14 | C15 | C16 | H162 | 61.0° | 60.1° |
| H141 | C14 | C15 | C16 | 49.7° | 60.0° |
| H141 | C14 | C15 | H151 | 75.5° | 179.9° |
| H141 | C14 | C15 | H152 | 175.0° | 60.0° |
| H142 | C14 | C15 | C16 | 159.2° | 60.1° |
| H142 | C14 | C15 | H151 | 34.0° | 60.0° |
| H142 | C14 | C15 | H152 | 75.5° | 180.0° |
| C16 | C15 | H151 | H152 | 118.2° | 120.0° |
| C15 | C16 | C17 | H161 | 125.2° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 119.9° |
| C15 | C16 | H161 | H162 | 118.1° | 120.0° |
| C15 | C16 | C17 | P | 139.8° | 180.0° |
| C15 | C16 | C17 | H171 | 14.5° | 60.0° |
| C15 | C16 | C17 | H172 | 94.9° | 60.0° |
| H151 | C15 | C16 | C17 | 61.0° | 60.0° |
| H151 | C15 | C16 | H161 | 173.8° | 180.0° |
| H151 | C15 | C16 | H162 | 64.3° | 59.9° |
| H152 | C15 | C16 | C17 | 48.5° | 60.0° |
| H152 | C15 | C16 | H161 | 76.8° | 60.0° |
| H152 | C15 | C16 | H162 | 173.8° | 179.9° |
| C17 | C16 | H161 | H162 | 118.2° | 120.0° |
| C16 | C17 | P | H171 | 125.3° | 120.1° |
| C16 | C17 | P | H172 | 125.3° | 119.9° |
| C16 | C17 | H171 | H172 | 115.2° | 120.0° |
| C16 | C17 | P | O1P | 49.1° | 60.0° |
| C16 | C17 | P | O2P | 81.7° | 180.0° |
| C16 | C17 | P | O3P | 156.6° | 59.9° |
| H161 | C16 | C17 | P | 95.0° | 60.0° |
| H161 | C16 | C17 | H171 | 139.7° | 180.0° |
| H161 | C16 | C17 | H172 | 30.3° | 60.0° |
| H162 | C16 | C17 | P | 14.5° | 60.1° |
| H162 | C16 | C17 | H171 | 110.7° | 59.9° |
| H162 | C16 | C17 | H172 | 139.8° | 179.9° |
| P | C17 | H171 | H172 | 115.4° | 120.0° |
| C17 | P | O1P | O2P | 126.7° | 120.0° |
| C17 | P | O1P | O3P | 109.3° | 120.0° |
| C17 | P | O2P | O3P | 115.2° | 120.1° |
| C17 | P | O2P | HOP2 | 180.0° | 180.0° |
| C17 | P | O3P | HOP3 | 180.0° | 60.1° |
| H171 | C17 | P | O1P | 174.4° | 60.0° |
| H171 | C17 | P | O2P | 43.5° | 59.9° |
| H171 | C17 | P | O3P | 78.1° | 180.0° |
| H172 | C17 | P | O1P | 76.1° | 180.0° |
| H172 | C17 | P | O2P | 153.0° | 60.1° |
| H172 | C17 | P | O3P | 31.4° | 60.0° |
| O1P | P | O2P | O3P | 117.1° | 119.9° |
| O1P | P | O2P | HOP2 | 52.3° | 60.0° |
| O1P | P | O3P | HOP3 | 64.6° | 180.0° |
| O2P | P | O3P | HOP3 | 61.5° | 60.0° |
| O3P | P | O2P | HOP2 | 64.8° | 60.0° |
