383
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.32Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | C14 | sing | 1.51Å | 1.59Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C17 | sing | 1.51Å | 1.58Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.11Å | |
| C17 | N19 | sing | 1.35Å | 1.27Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| N19 | C20 | sing | 1.47Å | 1.43Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C6 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.12Å | |
| C21 | O23 | sing | 1.34Å | 1.39Å | |
| C21 | O22 | doub | 1.21Å | 1.25Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| N16 | H161 | sing | 1.01Å | 1.02Å | |
| N16 | H162 | sing | 1.01Å | 1.02Å | |
| C6 | N5 | sing | 1.46Å | 1.49Å | |
| C6 | C1 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| N5 | O28 | sing | 1.46Å | 1.41Å | |
| C4 | C3 | sing | 1.57Å | 1.51Å | |
| C4 | O31 | sing | 1.44Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.56Å | 1.53Å | |
| C3 | O32 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.55Å | 1.57Å | |
| C2 | O29 | sing | 1.43Å | 1.41Å | |
| C2 | C30 | sing | 1.55Å | 1.54Å | |
| C1 | O64 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| C30 | O31 | sing | 1.43Å | 1.44Å | |
| C30 | H301 | sing | 1.09Å | 1.12Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| O64 | H64 | sing | 0.97Å | 0.95Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.7° | 120.1° |
| C7 | C8 | H8 | 118.0° | 120.0° |
| C8 | C7 | C12 | 119.3° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| C9 | C8 | H8 | 121.4° | 119.9° |
| C8 | C9 | C10 | 118.0° | 120.1° |
| C8 | C9 | C14 | 120.8° | 120.0° |
| C12 | C7 | H7 | 120.7° | 120.0° |
| C7 | C12 | C11 | 121.1° | 119.9° |
| C7 | C12 | O13 | 119.0° | 120.1° |
| C11 | C12 | O13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 119.2° | 119.9° |
| C12 | C11 | H11 | 120.7° | 120.0° |
| C12 | O13 | H13 | 119.0° | 106.8° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| C11 | C10 | C9 | 120.8° | 120.1° |
| C11 | C10 | H10 | 118.4° | 120.0° |
| C9 | C10 | H10 | 120.8° | 119.9° |
| C10 | C9 | C14 | 121.2° | 120.0° |
| C9 | C14 | C15 | 118.2° | 109.4° |
| C9 | C14 | H141 | 109.0° | 109.5° |
| C9 | C14 | H142 | 109.0° | 109.4° |
| C15 | C14 | H141 | 109.1° | 109.6° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C14 | C15 | C17 | 115.4° | 109.4° |
| C14 | C15 | N16 | 110.0° | 109.5° |
| C14 | C15 | H15 | 105.0° | 109.5° |
| H141 | C14 | H142 | 101.0° | 109.4° |
| C17 | C15 | N16 | 109.9° | 109.5° |
| C17 | C15 | H15 | 105.2° | 109.5° |
| C15 | C17 | N19 | 115.3° | 120.0° |
| C15 | C17 | O18 | 122.5° | 120.0° |
| N16 | C15 | H15 | 111.1° | 109.5° |
| C15 | N16 | H161 | 110.0° | 106.7° |
| C15 | N16 | H162 | 112.0° | 106.8° |
| N19 | C17 | O18 | 122.2° | 120.0° |
| C17 | N19 | C20 | 126.6° | 120.0° |
| C17 | N19 | H19 | 109.9° | 120.0° |
| C20 | N19 | H19 | 123.5° | 120.0° |
| N19 | C20 | C21 | 107.8° | 109.5° |
| N19 | C20 | C6 | 108.4° | 109.5° |
| N19 | C20 | H20 | 114.9° | 109.5° |
| C21 | C20 | C6 | 118.3° | 109.5° |
| C21 | C20 | H20 | 104.2° | 109.4° |
| C20 | C21 | O23 | 112.4° | 120.0° |
| C20 | C21 | O22 | 122.8° | 120.0° |
| C6 | C20 | H20 | 103.6° | 109.5° |
| C20 | C6 | N5 | 111.1° | 109.2° |
| C20 | C6 | C1 | 105.8° | 109.2° |
| C20 | C6 | H6 | 110.5° | 109.2° |
| O23 | C21 | O22 | 124.8° | 120.0° |
| C21 | O23 | H23 | 112.4° | 120.0° |
| H161 | N16 | H162 | 112.0° | 106.7° |
| N5 | C6 | C1 | 108.5° | 110.9° |
| N5 | C6 | H6 | 107.9° | 109.2° |
| C6 | N5 | C4 | 113.7° | 107.4° |
| C6 | N5 | O28 | 110.6° | 106.0° |
| C1 | C6 | H6 | 113.1° | 109.2° |
| C6 | C1 | C2 | 106.0° | 107.8° |
| C6 | C1 | O64 | 111.5° | 109.8° |
| C6 | C1 | H1 | 111.5° | 109.8° |
| C4 | N5 | O28 | 107.8° | 106.7° |
| N5 | C4 | C3 | 109.5° | 106.3° |
| N5 | C4 | O31 | 105.2° | 109.5° |
| N5 | C4 | H4 | 110.6° | 112.0° |
| N5 | O28 | H28 | 110.6° | 106.8° |
| C3 | C4 | O31 | 104.5° | 104.9° |
| C3 | C4 | H4 | 111.4° | 111.9° |
| C4 | C3 | C2 | 97.9° | 98.8° |
| C4 | C3 | O32 | 114.8° | 111.4° |
| C4 | C3 | H3 | 114.4° | 111.4° |
| O31 | C4 | H4 | 115.2° | 111.9° |
| C4 | O31 | C30 | 110.5° | 109.7° |
| C2 | C3 | O32 | 111.8° | 111.9° |
| C2 | C3 | H3 | 117.4° | 111.5° |
| C3 | C2 | C1 | 104.5° | 105.3° |
| C3 | C2 | O29 | 111.5° | 114.3° |
| C3 | C2 | C30 | 106.7° | 101.9° |
| O32 | C3 | H3 | 101.2° | 111.2° |
| C3 | O32 | H32 | 114.8° | 106.7° |
| C1 | C2 | O29 | 114.1° | 114.1° |
| C1 | C2 | C30 | 107.5° | 105.9° |
| C2 | C1 | O64 | 112.6° | 109.8° |
| C2 | C1 | H1 | 110.4° | 109.8° |
| O29 | C2 | C30 | 112.1° | 114.3° |
| C2 | O29 | H29 | 111.5° | 106.7° |
| C2 | C30 | O31 | 102.5° | 106.9° |
| C2 | C30 | H301 | 114.8° | 110.0° |
| C2 | C30 | H302 | 114.9° | 109.9° |
| O64 | C1 | H1 | 104.8° | 109.8° |
| C1 | O64 | H64 | 111.5° | 106.8° |
| O31 | C30 | H301 | 114.8° | 110.0° |
| O31 | C30 | H302 | 114.8° | 110.0° |
| H301 | C30 | H302 | 95.7° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 11.0° | 0.1° |
| C8 | C7 | C12 | O13 | 168.2° | 180.0° |
| C7 | C8 | C9 | C10 | 1.8° | 0.4° |
| C7 | C8 | C9 | C14 | 176.7° | 180.0° |
| C9 | C8 | C7 | C12 | 4.5° | 0.0° |
| C9 | C8 | C7 | H7 | 175.4° | 179.9° |
| C8 | C9 | C10 | C11 | 2.0° | 0.7° |
| C8 | C9 | C10 | C14 | 178.6° | 179.6° |
| C8 | C9 | C10 | H10 | 177.9° | 179.9° |
| C8 | C9 | C14 | C15 | 153.0° | 90.1° |
| C8 | C9 | C14 | H141 | 81.7° | 30.0° |
| C8 | C9 | C14 | H142 | 27.8° | 149.9° |
| H8 | C8 | C7 | C12 | 175.5° | 180.0° |
| H8 | C8 | C7 | H7 | 4.5° | 0.1° |
| H8 | C8 | C9 | C10 | 178.1° | 179.6° |
| H8 | C8 | C9 | C14 | 3.3° | 0.0° |
| C7 | C12 | C11 | O13 | 179.2° | 179.9° |
| C7 | C12 | C11 | C10 | 10.8° | 0.2° |
| C7 | C12 | C11 | H11 | 169.2° | 180.0° |
| C7 | C12 | O13 | H13 | 180.0° | 90.0° |
| H7 | C7 | C12 | C11 | 169.0° | 179.9° |
| H7 | C7 | C12 | O13 | 11.8° | 0.1° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 4.1° | 0.6° |
| C12 | C11 | C10 | H10 | 175.9° | 180.0° |
| C11 | C12 | O13 | H13 | 0.8° | 90.0° |
| O13 | C12 | C11 | C10 | 168.4° | 179.7° |
| O13 | C12 | C11 | H11 | 11.6° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.5° |
| C11 | C10 | C9 | C14 | 176.5° | 179.7° |
| H11 | C11 | C10 | C9 | 175.8° | 179.6° |
| H11 | C11 | C10 | H10 | 4.1° | 0.2° |
| C10 | C9 | C14 | C15 | 28.4° | 90.3° |
| C10 | C9 | C14 | H141 | 96.8° | 149.6° |
| C10 | C9 | C14 | H142 | 153.7° | 29.7° |
| H10 | C10 | C9 | C14 | 3.5° | 0.3° |
| C9 | C14 | C15 | H141 | 125.3° | 120.0° |
| C9 | C14 | C15 | H142 | 125.2° | 120.0° |
| C9 | C14 | H141 | H142 | 114.8° | 119.9° |
| C9 | C14 | C15 | C17 | 146.5° | 180.0° |
| C9 | C14 | C15 | N16 | 88.4° | 60.0° |
| C9 | C14 | C15 | H15 | 31.2° | 60.0° |
| C15 | C14 | H141 | H142 | 114.8° | 120.1° |
| C14 | C15 | C17 | N16 | 125.1° | 120.0° |
| C14 | C15 | C17 | H15 | 115.2° | 120.0° |
| C14 | C15 | N16 | H15 | 115.8° | 120.0° |
| C14 | C15 | C17 | N19 | 25.9° | 90.0° |
| C14 | C15 | C17 | O18 | 152.9° | 90.0° |
| C14 | C15 | N16 | H161 | 180.0° | 60.0° |
| C14 | C15 | N16 | H162 | 54.7° | 53.8° |
| H141 | C14 | C15 | C17 | 21.3° | 60.0° |
| H141 | C14 | C15 | N16 | 146.3° | 60.0° |
| H141 | C14 | C15 | H15 | 94.1° | 179.9° |
| H142 | C14 | C15 | C17 | 88.2° | 60.0° |
| H142 | C14 | C15 | N16 | 36.8° | 180.0° |
| H142 | C14 | C15 | H15 | 156.4° | 59.9° |
| C17 | C15 | N16 | H15 | 116.0° | 120.0° |
| C15 | C17 | N19 | O18 | 178.8° | 180.0° |
| C15 | C17 | N19 | C20 | 155.5° | 180.0° |
| C15 | C17 | N19 | H19 | 24.5° | 0.0° |
| C17 | C15 | N16 | H161 | 51.8° | 60.0° |
| C17 | C15 | N16 | H162 | 177.1° | 173.7° |
| N16 | C15 | C17 | N19 | 151.0° | 150.0° |
| N16 | C15 | C17 | O18 | 27.8° | 30.0° |
| C15 | N16 | H161 | H162 | 125.3° | 113.8° |
| H15 | C15 | C17 | N19 | 89.3° | 30.0° |
| H15 | C15 | C17 | O18 | 91.9° | 150.0° |
| H15 | C15 | N16 | H161 | 64.2° | 180.0° |
| H15 | C15 | N16 | H162 | 61.1° | 66.3° |
| C17 | N19 | C20 | H19 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 101.2° | 90.0° |
| C17 | N19 | C20 | C6 | 129.7° | 150.0° |
| C17 | N19 | C20 | H20 | 14.4° | 30.0° |
| O18 | C17 | N19 | C20 | 23.3° | 0.0° |
| O18 | C17 | N19 | H19 | 156.7° | 180.0° |
| N19 | C20 | C21 | C6 | 123.3° | 120.0° |
| N19 | C20 | C21 | H20 | 122.5° | 120.0° |
| N19 | C20 | C6 | H20 | 122.5° | 120.0° |
| N19 | C20 | C21 | O23 | 0.5° | 19.3° |
| N19 | C20 | C21 | O22 | 179.6° | 160.6° |
| N19 | C20 | C6 | N5 | 26.2° | 55.6° |
| N19 | C20 | C6 | C1 | 143.8° | 65.8° |
| N19 | C20 | C6 | H6 | 93.5° | 174.9° |
| H19 | N19 | C20 | C21 | 78.7° | 90.1° |
| H19 | N19 | C20 | C6 | 50.4° | 30.0° |
| H19 | N19 | C20 | H20 | 165.7° | 150.0° |
| C21 | C20 | C6 | H20 | 114.6° | 120.0° |
| C20 | C21 | O23 | O22 | 179.9° | 180.0° |
| C20 | C21 | O23 | H23 | 180.0° | 180.0° |
| C21 | C20 | C6 | N5 | 149.2° | 64.4° |
| C21 | C20 | C6 | C1 | 93.3° | 174.2° |
| C21 | C20 | C6 | H6 | 29.4° | 54.9° |
| C6 | C20 | C21 | O23 | 123.8° | 100.7° |
| C6 | C20 | C21 | O22 | 56.3° | 79.3° |
| C20 | C6 | N5 | C1 | 115.9° | 120.3° |
| C20 | C6 | N5 | H6 | 121.3° | 119.3° |
| C20 | C6 | C1 | H6 | 121.0° | 119.3° |
| C20 | C6 | N5 | C4 | 167.2° | 179.7° |
| C20 | C6 | N5 | O28 | 71.3° | 65.9° |
| C20 | C6 | C1 | C2 | 174.6° | 177.6° |
| C20 | C6 | C1 | O64 | 62.4° | 62.9° |
| C20 | C6 | C1 | H1 | 54.4° | 58.0° |
| H20 | C20 | C21 | O23 | 122.0° | 139.3° |
| H20 | C20 | C21 | O22 | 57.9° | 40.7° |
| H20 | C20 | C6 | N5 | 96.2° | 175.6° |
| H20 | C20 | C6 | C1 | 21.3° | 54.2° |
| H20 | C20 | C6 | H6 | 144.0° | 65.1° |
| O22 | C21 | O23 | H23 | 0.1° | 0.0° |
| N5 | C6 | C1 | H6 | 119.7° | 120.3° |
| C6 | N5 | C4 | O28 | 122.9° | 113.3° |
| C6 | N5 | C4 | C3 | 61.5° | 71.0° |
| C6 | N5 | C4 | O31 | 50.3° | 41.8° |
| C6 | N5 | C4 | H4 | 175.4° | 166.6° |
| N5 | C6 | C1 | C2 | 55.3° | 57.2° |
| N5 | C6 | C1 | O64 | 178.3° | 176.8° |
| N5 | C6 | C1 | H1 | 64.9° | 62.4° |
| C6 | N5 | O28 | H28 | 180.0° | 48.0° |
| C1 | C6 | N5 | C4 | 51.3° | 60.0° |
| C1 | C6 | N5 | O28 | 172.8° | 173.7° |
| C6 | C1 | C2 | C3 | 72.5° | 64.4° |
| C6 | C1 | C2 | O64 | 122.3° | 119.6° |
| C6 | C1 | C2 | H1 | 120.9° | 119.6° |
| C6 | C1 | C2 | O29 | 165.5° | 169.5° |
| C6 | C1 | C2 | C30 | 40.6° | 43.0° |
| C6 | C1 | O64 | H1 | 120.8° | 120.8° |
| C6 | C1 | O64 | H64 | 180.0° | 66.5° |
| H6 | C6 | N5 | C4 | 71.5° | 60.3° |
| H6 | C6 | N5 | O28 | 49.9° | 53.4° |
| H6 | C6 | C1 | C2 | 64.4° | 63.1° |
| H6 | C6 | C1 | O64 | 58.6° | 56.5° |
| H6 | C6 | C1 | H1 | 175.4° | 177.3° |
| N5 | C4 | C3 | O31 | 112.3° | 115.9° |
| N5 | C4 | C3 | H4 | 122.7° | 122.5° |
| N5 | C4 | O31 | H4 | 122.1° | 124.8° |
| N5 | C4 | C3 | C2 | 71.2° | 76.0° |
| N5 | C4 | C3 | O32 | 47.3° | 41.8° |
| N5 | C4 | C3 | H3 | 163.8° | 166.7° |
| C4 | N5 | O28 | H28 | 55.2° | 66.2° |
| N5 | C4 | O31 | C30 | 83.1° | 88.3° |
| O28 | N5 | C4 | C3 | 175.5° | 175.7° |
| O28 | N5 | C4 | O31 | 72.6° | 71.5° |
| O28 | N5 | C4 | H4 | 52.4° | 53.3° |
| C3 | C4 | O31 | H4 | 122.5° | 121.5° |
| C4 | C3 | C2 | O32 | 120.8° | 117.4° |
| C4 | C3 | C2 | H3 | 122.8° | 117.3° |
| C4 | C3 | O32 | H3 | 123.8° | 125.0° |
| C4 | C3 | C2 | C1 | 76.7° | 71.6° |
| C4 | C3 | C2 | O29 | 159.6° | 162.5° |
| C4 | C3 | C2 | C30 | 36.9° | 38.7° |
| C3 | C4 | O31 | C30 | 32.2° | 25.4° |
| C4 | C3 | O32 | H32 | 180.0° | 61.5° |
| O31 | C4 | C3 | C2 | 41.0° | 39.9° |
| O31 | C4 | C3 | O32 | 159.6° | 157.8° |
| O31 | C4 | C3 | H3 | 83.9° | 77.4° |
| C4 | O31 | C30 | C2 | 7.7° | 0.6° |
| C4 | O31 | C30 | H301 | 117.5° | 120.0° |
| C4 | O31 | C30 | H302 | 133.0° | 118.8° |
| H4 | C4 | C3 | C2 | 166.1° | 161.5° |
| H4 | C4 | C3 | O32 | 75.4° | 80.7° |
| H4 | C4 | C3 | H3 | 41.1° | 44.2° |
| H4 | C4 | O31 | C30 | 154.7° | 146.9° |
| C2 | C3 | O32 | H3 | 125.8° | 125.5° |
| C3 | C2 | C1 | O29 | 122.0° | 126.1° |
| C3 | C2 | C1 | C30 | 113.1° | 107.4° |
| C3 | C2 | O29 | C30 | 119.5° | 116.8° |
| C3 | C2 | C1 | O64 | 165.3° | 176.0° |
| C3 | C2 | C1 | H1 | 48.5° | 55.2° |
| C3 | C2 | O29 | H29 | 180.0° | 58.8° |
| C3 | C2 | C30 | O31 | 19.5° | 26.1° |
| C3 | C2 | C30 | H301 | 144.7° | 145.5° |
| C3 | C2 | C30 | H302 | 105.8° | 93.2° |
| C2 | C3 | O32 | H32 | 69.6° | 171.0° |
| O32 | C3 | C2 | C1 | 44.1° | 45.8° |
| O32 | C3 | C2 | O29 | 79.6° | 80.1° |
| O32 | C3 | C2 | C30 | 157.7° | 156.2° |
| H3 | C3 | C2 | C1 | 160.4° | 171.2° |
| H3 | C3 | C2 | O29 | 36.7° | 45.2° |
| H3 | C3 | C2 | C30 | 85.9° | 78.5° |
| H3 | C3 | O32 | H32 | 56.2° | 63.5° |
| C1 | C2 | O29 | C30 | 122.4° | 122.0° |
| C2 | C1 | O64 | H1 | 120.1° | 120.8° |
| C1 | C2 | O29 | H29 | 61.9° | 180.0° |
| C1 | C2 | C30 | O31 | 92.1° | 83.7° |
| C1 | C2 | C30 | H301 | 33.1° | 35.7° |
| C1 | C2 | C30 | H302 | 142.6° | 156.9° |
| C2 | C1 | O64 | H64 | 60.9° | 175.2° |
| O29 | C2 | C1 | O64 | 43.3° | 49.9° |
| O29 | C2 | C1 | H1 | 73.5° | 70.9° |
| O29 | C2 | C30 | O31 | 141.8° | 149.9° |
| O29 | C2 | C30 | H301 | 93.0° | 90.7° |
| O29 | C2 | C30 | H302 | 16.5° | 30.5° |
| C30 | C2 | C1 | O64 | 81.7° | 76.6° |
| C30 | C2 | C1 | H1 | 161.6° | 162.6° |
| C30 | C2 | O29 | H29 | 60.5° | 58.0° |
| C2 | C30 | O31 | H301 | 125.2° | 119.4° |
| C2 | C30 | O31 | H302 | 125.3° | 119.3° |
| C2 | C30 | H301 | H302 | 120.8° | 121.2° |
| H1 | C1 | O64 | H64 | 59.2° | 54.4° |
| O31 | C30 | H301 | H302 | 120.7° | 121.2° |
