OIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N | sing | 1.46Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| N | C11 | sing | 1.47Å | 1.39Å | |
| N | C15 | sing | 1.47Å | 1.38Å | |
| C11 | C17 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C11 | H11 | sing | 1.10Å | 1.11Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.10Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.10Å | 1.12Å | |
| C15 | C14 | sing | 1.54Å | 1.50Å | |
| C15 | H15 | sing | 1.10Å | 1.11Å | |
| C14 | C13 | sing | 1.54Å | 1.50Å | |
| C14 | H141 | sing | 1.10Å | 1.11Å | |
| C14 | H142 | sing | 1.10Å | 1.12Å | |
| C13 | C12 | sing | 1.54Å | 1.53Å | |
| C13 | O2 | sing | 1.42Å | 1.48Å | |
| C13 | H13 | sing | 1.10Å | 1.12Å | |
| C12 | H121 | sing | 1.10Å | 1.12Å | |
| C12 | H122 | sing | 1.10Å | 1.11Å | |
| O2 | C7 | sing | 1.37Å | 1.48Å | |
| C7 | O3 | doub | 1.23Å | 1.23Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | C6 | sing | 1.52Å | 1.50Å | |
| C9 | H9 | sing | 1.10Å | 1.12Å | |
| C8 | OH | sing | 1.42Å | 1.42Å | |
| C8 | H81 | sing | 1.10Å | 1.12Å | |
| C8 | H82 | sing | 1.10Å | 1.11Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 62.88Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | doub | 1.39Å | 61.24Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C10 | H101 | 107.9° | 110.1° |
| N | C10 | H102 | 121.5° | 110.2° |
| N | C10 | H103 | 107.9° | 110.3° |
| C10 | N | C11 | 121.5° | 112.8° |
| C10 | N | C15 | 121.0° | 112.8° |
| H101 | C10 | H102 | 107.9° | 108.8° |
| H101 | C10 | H103 | 102.0° | 108.7° |
| H102 | C10 | H103 | 107.9° | 108.7° |
| C11 | N | C15 | 86.9° | 102.7° |
| N | C11 | C17 | 102.1° | 104.5° |
| N | C11 | C12 | 123.9° | 106.3° |
| N | C11 | H11 | 111.1° | 112.7° |
| N | C15 | C16 | 101.9° | 104.5° |
| N | C15 | C14 | 123.0° | 106.3° |
| N | C15 | H15 | 112.4° | 112.7° |
| C17 | C11 | C12 | 121.6° | 111.9° |
| C17 | C11 | H11 | 114.3° | 112.1° |
| C11 | C17 | C16 | 96.5° | 104.6° |
| C11 | C17 | H171 | 117.2° | 110.5° |
| C11 | C17 | H172 | 117.3° | 112.8° |
| C12 | C11 | H11 | 82.8° | 109.1° |
| C11 | C12 | C13 | 107.4° | 112.5° |
| C11 | C12 | H121 | 113.0° | 109.7° |
| C11 | C12 | H122 | 112.9° | 110.3° |
| C16 | C17 | H171 | 117.2° | 109.3° |
| C16 | C17 | H172 | 117.3° | 112.0° |
| C17 | C16 | C15 | 98.0° | 104.6° |
| C17 | C16 | H161 | 116.6° | 112.0° |
| C17 | C16 | H162 | 116.7° | 109.2° |
| H171 | C17 | H172 | 93.1° | 107.7° |
| C15 | C16 | H161 | 116.7° | 112.9° |
| C15 | C16 | H162 | 116.7° | 110.4° |
| C16 | C15 | C14 | 122.3° | 111.9° |
| C16 | C15 | H15 | 113.3° | 112.2° |
| H161 | C16 | H162 | 93.7° | 107.6° |
| C14 | C15 | H15 | 83.2° | 109.1° |
| C15 | C14 | C13 | 108.1° | 112.5° |
| C15 | C14 | H141 | 112.7° | 110.2° |
| C15 | C14 | H142 | 112.7° | 109.6° |
| C13 | C14 | H141 | 112.7° | 109.1° |
| C13 | C14 | H142 | 112.7° | 109.7° |
| C14 | C13 | C12 | 114.8° | 111.7° |
| C14 | C13 | O2 | 117.2° | 109.3° |
| C14 | C13 | H13 | 138.0° | 109.3° |
| H141 | C14 | H142 | 97.8° | 105.5° |
| C12 | C13 | O2 | 127.6° | 110.2° |
| C12 | C13 | H13 | 80.0° | 109.3° |
| C13 | C12 | H121 | 112.9° | 109.6° |
| C13 | C12 | H122 | 113.0° | 109.1° |
| O2 | C13 | H13 | 66.3° | 106.9° |
| C13 | O2 | C7 | 114.6° | 116.0° |
| H121 | C12 | H122 | 97.5° | 105.5° |
| O2 | C7 | O3 | 117.5° | 125.0° |
| O2 | C7 | C9 | 122.2° | 109.9° |
| O3 | C7 | C9 | 120.2° | 125.2° |
| C7 | C9 | C8 | 111.1° | 110.3° |
| C7 | C9 | C6 | 113.0° | 111.0° |
| C7 | C9 | H9 | 106.3° | 106.4° |
| C8 | C9 | C6 | 111.0° | 112.3° |
| C8 | C9 | H9 | 108.6° | 108.7° |
| C9 | C8 | OH | 112.5° | 109.6° |
| C9 | C8 | H81 | 111.1° | 111.8° |
| C9 | C8 | H82 | 111.1° | 111.2° |
| C6 | C9 | H9 | 106.5° | 107.8° |
| C9 | C6 | C5 | 119.1° | 119.0° |
| C9 | C6 | C1 | 117.1° | 119.0° |
| OH | C8 | H81 | 111.1° | 108.3° |
| OH | C8 | H82 | 111.1° | 107.1° |
| C8 | OH | HOH | 112.5° | 106.6° |
| H81 | C8 | H82 | 99.2° | 108.7° |
| C5 | C6 | C1 | 110.3° | 122.1° |
| C6 | C5 | C4 | 120.7° | 119.0° |
| C6 | C5 | H5 | 119.7° | 121.5° |
| C6 | C1 | C2 | 1.6° | 119.0° |
| C6 | C1 | H1 | 179.2° | 121.5° |
| C4 | C5 | H5 | 119.5° | 119.5° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C2 | C1 | 111.2° | 120.0° |
| C3 | C2 | H2 | 70.0° | 120.0° |
| C1 | C2 | H2 | 178.8° | 120.1° |
| C2 | C1 | H1 | 179.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C10 | H101 | H102 | 133.0° | 120.9° |
| N | C10 | H101 | H103 | 113.5° | 120.9° |
| N | C10 | H102 | H103 | 125.2° | 120.9° |
| C10 | N | C11 | C15 | 124.9° | 121.7° |
| C10 | N | C11 | C17 | 166.6° | 79.5° |
| C10 | N | C11 | C12 | 51.3° | 162.1° |
| C10 | N | C11 | H11 | 44.4° | 42.5° |
| C10 | N | C15 | C16 | 167.8° | 79.5° |
| C10 | N | C15 | C14 | 50.3° | 162.1° |
| C10 | N | C15 | H15 | 46.3° | 42.6° |
| H101 | C10 | H102 | H103 | 109.5° | 118.2° |
| H101 | C10 | N | C11 | 54.7° | 149.1° |
| H101 | C10 | N | C15 | 52.4° | 95.1° |
| H102 | C10 | N | C11 | 180.0° | 29.0° |
| H102 | C10 | N | C15 | 72.9° | 144.8° |
| H103 | C10 | N | C11 | 54.8° | 91.0° |
| H103 | C10 | N | C15 | 161.9° | 24.8° |
| N | C11 | C17 | C12 | 143.2° | 114.6° |
| N | C11 | C17 | H11 | 120.0° | 122.4° |
| N | C11 | C12 | H11 | 110.6° | 121.8° |
| N | C11 | C17 | C16 | 43.6° | 25.7° |
| N | C11 | C17 | H171 | 81.6° | 91.8° |
| N | C11 | C17 | H172 | 168.9° | 147.7° |
| C11 | N | C15 | C16 | 66.9° | 42.2° |
| C11 | N | C15 | C14 | 75.0° | 76.2° |
| C11 | N | C15 | H15 | 171.6° | 164.3° |
| N | C11 | C12 | C13 | 56.6° | 58.9° |
| N | C11 | C12 | H121 | 178.2° | 63.3° |
| N | C11 | C12 | H122 | 68.7° | 179.0° |
| C15 | N | C11 | C17 | 68.5° | 42.2° |
| C15 | N | C11 | C12 | 73.6° | 76.3° |
| C15 | N | C11 | H11 | 169.2° | 164.2° |
| N | C15 | C16 | C17 | 41.6° | 25.7° |
| N | C15 | C16 | C14 | 142.2° | 114.6° |
| N | C15 | C16 | H15 | 120.9° | 122.4° |
| N | C15 | C16 | H161 | 83.6° | 147.7° |
| N | C15 | C16 | H162 | 166.9° | 91.7° |
| N | C15 | C14 | H15 | 112.3° | 121.8° |
| N | C15 | C14 | C13 | 59.9° | 58.9° |
| N | C15 | C14 | H141 | 65.4° | 179.0° |
| N | C15 | C14 | H142 | 174.9° | 63.3° |
| C17 | C11 | C12 | H11 | 114.2° | 124.7° |
| C11 | C17 | C16 | H171 | 125.2° | 118.3° |
| C11 | C17 | C16 | H172 | 125.3° | 122.5° |
| C11 | C17 | H171 | H172 | 122.9° | 123.6° |
| C11 | C17 | C16 | C15 | 1.2° | 0.0° |
| C11 | C17 | C16 | H161 | 126.5° | 122.6° |
| C11 | C17 | C16 | H162 | 124.1° | 118.2° |
| C17 | C11 | C12 | C13 | 78.6° | 54.6° |
| C17 | C11 | C12 | H121 | 46.6° | 176.8° |
| C17 | C11 | C12 | H122 | 156.1° | 67.5° |
| C12 | C11 | C17 | C16 | 99.6° | 88.9° |
| C12 | C11 | C17 | H171 | 135.1° | 153.6° |
| C12 | C11 | C17 | H172 | 25.7° | 33.0° |
| C11 | C12 | C13 | C14 | 22.4° | 40.5° |
| C11 | C12 | C13 | H121 | 125.2° | 122.3° |
| C11 | C12 | C13 | H122 | 125.2° | 122.7° |
| C11 | C12 | C13 | O2 | 165.5° | 162.3° |
| C11 | C12 | C13 | H13 | 116.1° | 80.6° |
| C11 | C12 | H121 | H122 | 118.9° | 118.8° |
| H11 | C11 | C17 | C16 | 163.7° | 148.1° |
| H11 | C11 | C17 | H171 | 38.4° | 30.6° |
| H11 | C11 | C17 | H172 | 71.0° | 90.0° |
| H11 | C11 | C12 | C13 | 167.2° | 179.3° |
| H11 | C11 | C12 | H121 | 67.6° | 58.5° |
| H11 | C11 | C12 | H122 | 41.9° | 57.2° |
| C16 | C17 | H171 | H172 | 122.9° | 121.8° |
| C17 | C16 | C15 | H161 | 125.3° | 122.1° |
| C17 | C16 | C15 | H162 | 125.3° | 117.4° |
| C17 | C16 | H161 | H162 | 122.4° | 120.1° |
| C17 | C16 | C15 | C14 | 100.6° | 88.9° |
| C17 | C16 | C15 | H15 | 162.6° | 148.1° |
| H171 | C17 | C16 | C15 | 124.1° | 118.3° |
| H171 | C17 | C16 | H161 | 1.2° | 119.1° |
| H171 | C17 | C16 | H162 | 110.7° | 0.1° |
| H172 | C17 | C16 | C15 | 126.5° | 122.6° |
| H172 | C17 | C16 | H161 | 108.2° | 0.1° |
| H172 | C17 | C16 | H162 | 1.2° | 119.2° |
| C15 | C16 | H161 | H162 | 122.4° | 122.1° |
| C16 | C15 | C14 | H15 | 113.3° | 124.7° |
| C16 | C15 | C14 | C13 | 74.6° | 54.6° |
| C16 | C15 | C14 | H141 | 160.2° | 67.5° |
| C16 | C15 | C14 | H142 | 50.7° | 176.9° |
| H161 | C16 | C15 | C14 | 134.1° | 33.1° |
| H161 | C16 | C15 | H15 | 37.3° | 89.8° |
| H162 | C16 | C15 | C14 | 24.7° | 153.7° |
| H162 | C16 | C15 | H15 | 72.1° | 30.7° |
| C15 | C14 | C13 | H141 | 125.3° | 122.7° |
| C15 | C14 | C13 | H142 | 125.2° | 122.3° |
| C15 | C14 | H141 | H142 | 118.6° | 118.2° |
| C15 | C14 | C13 | C12 | 23.7° | 40.5° |
| C15 | C14 | C13 | O2 | 163.4° | 162.8° |
| C15 | C14 | C13 | H13 | 79.4° | 80.5° |
| H15 | C15 | C14 | C13 | 172.2° | 179.3° |
| H15 | C15 | C14 | H141 | 46.9° | 57.2° |
| H15 | C15 | C14 | H142 | 62.6° | 58.4° |
| C13 | C14 | H141 | H142 | 118.6° | 117.7° |
| C14 | C13 | C12 | O2 | 172.1° | 121.7° |
| C14 | C13 | C12 | H13 | 138.6° | 121.1° |
| C14 | C13 | O2 | H13 | 133.4° | 118.2° |
| C14 | C13 | C12 | H121 | 147.7° | 81.8° |
| C14 | C13 | C12 | H122 | 102.8° | 163.2° |
| C14 | C13 | O2 | C7 | 16.8° | 178.2° |
| H141 | C14 | C13 | C12 | 101.6° | 163.2° |
| H141 | C14 | C13 | O2 | 71.4° | 74.5° |
| H141 | C14 | C13 | H13 | 155.4° | 42.1° |
| H142 | C14 | C13 | C12 | 148.9° | 81.7° |
| H142 | C14 | C13 | O2 | 38.1° | 40.5° |
| H142 | C14 | C13 | H13 | 45.9° | 157.2° |
| C12 | C13 | O2 | H13 | 54.6° | 118.7° |
| C13 | C12 | H121 | H122 | 118.9° | 117.3° |
| C12 | C13 | O2 | C7 | 155.2° | 58.7° |
| O2 | C13 | C12 | H121 | 40.2° | 40.0° |
| O2 | C13 | C12 | H122 | 69.3° | 75.0° |
| C13 | O2 | C7 | O3 | 80.0° | 0.0° |
| C13 | O2 | C7 | C9 | 102.3° | 179.8° |
| H13 | C13 | C12 | H121 | 9.1° | 157.2° |
| H13 | C13 | C12 | H122 | 118.6° | 42.1° |
| H13 | C13 | O2 | C7 | 150.2° | 60.0° |
| O2 | C7 | O3 | C9 | 177.8° | 179.8° |
| O2 | C7 | C9 | C8 | 152.3° | 178.0° |
| O2 | C7 | C9 | C6 | 82.2° | 56.8° |
| O2 | C7 | C9 | H9 | 34.3° | 60.2° |
| O3 | C7 | C9 | C8 | 25.4° | 2.2° |
| O3 | C7 | C9 | C6 | 100.1° | 123.0° |
| O3 | C7 | C9 | H9 | 143.4° | 120.0° |
| C7 | C9 | C8 | C6 | 126.7° | 124.4° |
| C7 | C9 | C8 | H9 | 116.6° | 116.3° |
| C7 | C9 | C6 | H9 | 116.4° | 116.2° |
| C7 | C9 | C8 | OH | 63.9° | 64.5° |
| C7 | C9 | C8 | H81 | 61.3° | 175.5° |
| C7 | C9 | C8 | H82 | 170.8° | 53.7° |
| C7 | C9 | C6 | C5 | 124.1° | 150.0° |
| C7 | C9 | C6 | C1 | 98.9° | 30.0° |
| C8 | C9 | C6 | H9 | 118.0° | 119.8° |
| C9 | C8 | OH | H81 | 125.3° | 122.2° |
| C9 | C8 | OH | H82 | 125.3° | 120.7° |
| C9 | C8 | H81 | H82 | 117.0° | 123.1° |
| C9 | C8 | OH | HOH | 180.0° | 125.5° |
| C8 | C9 | C6 | C5 | 110.2° | 85.9° |
| C8 | C9 | C6 | C1 | 26.7° | 94.1° |
| C6 | C9 | C8 | OH | 169.4° | 59.9° |
| C6 | C9 | C8 | H81 | 65.4° | 60.1° |
| C6 | C9 | C8 | H82 | 44.1° | 178.2° |
| C9 | C6 | C5 | C1 | 139.6° | 180.0° |
| C9 | C6 | C5 | C4 | 178.6° | 180.0° |
| C9 | C6 | C5 | H5 | 1.4° | 0.0° |
| C9 | C6 | C1 | C2 | 152.1° | 180.0° |
| C9 | C6 | C1 | H1 | 29.1° | 0.1° |
| H9 | C9 | C8 | OH | 52.6° | 179.2° |
| H9 | C9 | C8 | H81 | 177.9° | 59.1° |
| H9 | C9 | C8 | H82 | 72.6° | 62.6° |
| H9 | C9 | C6 | C5 | 7.8° | 33.8° |
| H9 | C9 | C6 | C1 | 144.7° | 146.1° |
| OH | C8 | H81 | H82 | 117.0° | 116.0° |
| H81 | C8 | OH | HOH | 54.7° | 3.3° |
| H82 | C8 | OH | HOH | 54.7° | 113.8° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 67.5° | 0.0° |
| C5 | C6 | C1 | H1 | 111.4° | 179.9° |
| C1 | C6 | C5 | C4 | 41.8° | 0.0° |
| C1 | C6 | C5 | H5 | 138.2° | 179.9° |
| C6 | C1 | C2 | C3 | 111.4° | 0.0° |
| C6 | C1 | C2 | H1 | 178.9° | 179.9° |
| C6 | C1 | C2 | H2 | 69.2° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| H5 | C5 | C4 | C3 | 179.7° | 180.0° |
| H5 | C5 | C4 | H4 | 0.3° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 136.8° | 0.0° |
| C4 | C3 | C2 | H2 | 43.2° | 179.9° |
| H4 | C4 | C3 | C2 | 179.5° | 180.0° |
| H4 | C4 | C3 | H3 | 0.5° | 0.1° |
| C3 | C2 | C1 | H2 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 67.5° | 179.9° |
| H3 | C3 | C2 | C1 | 43.2° | 179.9° |
| H3 | C3 | C2 | H2 | 136.8° | 0.0° |
| H2 | C2 | C1 | H1 | 111.9° | 0.1° |
