N76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N2 | sing | 1.39Å | 1.35Å | |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.06Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | O6 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | S23 | sing | 1.76Å | 1.62Å | |
| N2 | C22 | sing | 1.40Å | 1.35Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.06Å | |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N26 | S23 | sing | 1.66Å | 1.60Å | |
| N26 | H261 | sing | 0.97Å | 1.03Å | |
| N26 | H262 | sing | 0.97Å | 1.03Å | |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.06Å | |
| C18 | H18 | sing | 1.08Å | 1.06Å | |
| S23 | O24 | doub | 1.42Å | 1.43Å | |
| S23 | O25 | doub | 1.42Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | N1 | 120.7° | 118.9° |
| N2 | C2 | N3 | 118.1° | 118.9° |
| C2 | N2 | C22 | 125.3° | 120.0° |
| C2 | N2 | HN21 | 106.7° | 120.0° |
| N1 | C2 | N3 | 121.2° | 122.2° |
| C2 | N1 | C6 | 122.0° | 121.2° |
| C2 | N3 | C4 | 120.5° | 120.5° |
| N7 | C8 | N9 | 116.2° | 110.0° |
| N7 | C8 | H8 | 121.9° | 125.0° |
| C8 | N7 | C5 | 102.2° | 109.4° |
| N9 | C8 | H8 | 121.9° | 125.0° |
| C8 | N9 | C4 | 101.9° | 107.5° |
| C8 | N9 | HN9 | 130.0° | 126.3° |
| C11 | C10 | O6 | 107.3° | 109.4° |
| C11 | C10 | H101 | 110.0° | 109.5° |
| C11 | C10 | H102 | 110.7° | 109.4° |
| C10 | C11 | C12 | 108.1° | 109.5° |
| C10 | C11 | C16 | 109.1° | 109.4° |
| C10 | C11 | H11 | 111.1° | 109.4° |
| O6 | C10 | H101 | 110.0° | 109.5° |
| O6 | C10 | H102 | 110.7° | 109.5° |
| C10 | O6 | C6 | 118.2° | 106.8° |
| H101 | C10 | H102 | 108.1° | 109.5° |
| C12 | C11 | C16 | 110.9° | 109.5° |
| C12 | C11 | H11 | 109.3° | 109.5° |
| C11 | C12 | C13 | 109.6° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.4° | 109.5° |
| C16 | C11 | H11 | 108.3° | 109.5° |
| C11 | C16 | C15 | 110.9° | 109.5° |
| C11 | C16 | H161 | 109.1° | 109.5° |
| C11 | C16 | H162 | 108.6° | 109.5° |
| C13 | C12 | H121 | 109.4° | 109.4° |
| C13 | C12 | H122 | 109.4° | 109.4° |
| C12 | C13 | C14 | 111.6° | 109.4° |
| C12 | C13 | H131 | 108.9° | 109.4° |
| C12 | C13 | H132 | 108.2° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| C14 | C13 | H131 | 109.0° | 109.5° |
| C14 | C13 | H132 | 108.2° | 109.4° |
| C13 | C14 | C15 | 112.5° | 109.5° |
| C13 | C14 | H141 | 108.7° | 109.5° |
| C13 | C14 | H142 | 107.7° | 109.5° |
| H131 | C13 | H132 | 110.9° | 109.5° |
| C15 | C14 | H141 | 108.7° | 109.4° |
| C15 | C14 | H142 | 107.7° | 109.4° |
| C14 | C15 | C16 | 111.3° | 109.5° |
| C14 | C15 | H151 | 109.0° | 109.5° |
| C14 | C15 | H152 | 108.4° | 109.5° |
| H141 | C14 | H142 | 111.5° | 109.5° |
| C16 | C15 | H151 | 109.0° | 109.5° |
| C16 | C15 | H152 | 108.4° | 109.4° |
| C15 | C16 | H161 | 109.1° | 109.5° |
| C15 | C16 | H162 | 108.7° | 109.5° |
| H151 | C15 | H152 | 110.7° | 109.5° |
| H161 | C16 | H162 | 110.4° | 109.4° |
| C20 | C19 | C18 | 120.4° | 120.1° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C19 | C20 | S23 | 120.4° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.1° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C21 | C20 | S23 | 120.5° | 120.0° |
| C20 | C21 | C22 | 120.7° | 119.9° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C20 | S23 | N26 | 109.1° | 107.5° |
| C20 | S23 | O24 | 110.8° | 105.7° |
| C20 | S23 | O25 | 107.7° | 105.8° |
| C22 | N2 | HN21 | 106.6° | 120.0° |
| N2 | C22 | C21 | 117.7° | 120.1° |
| N2 | C22 | C17 | 122.3° | 120.1° |
| C22 | C21 | H21 | 119.6° | 120.0° |
| C21 | C22 | C17 | 120.0° | 119.9° |
| C22 | C17 | C18 | 119.6° | 119.9° |
| C22 | C17 | H17 | 120.2° | 120.1° |
| S23 | N26 | H261 | 109.5° | 120.0° |
| S23 | N26 | H262 | 109.5° | 120.0° |
| N26 | S23 | O24 | 109.0° | 105.8° |
| N26 | S23 | O25 | 110.0° | 105.8° |
| H261 | N26 | H262 | 109.4° | 120.0° |
| N1 | C6 | O6 | 120.6° | 120.7° |
| N1 | C6 | C5 | 119.4° | 118.7° |
| O6 | C6 | C5 | 120.1° | 120.6° |
| C6 | C5 | N7 | 135.9° | 134.6° |
| C6 | C5 | C4 | 114.8° | 118.2° |
| N7 | C5 | C4 | 109.3° | 107.2° |
| C5 | C4 | N9 | 110.4° | 106.0° |
| C5 | C4 | N3 | 122.1° | 119.2° |
| C4 | N9 | HN9 | 128.2° | 126.3° |
| N9 | C4 | N3 | 127.5° | 134.9° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| O24 | S23 | O25 | 110.2° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | N1 | N3 | 179.4° | 179.7° |
| C2 | N2 | C22 | HN21 | 125.3° | 180.0° |
| C2 | N2 | C22 | C21 | 146.4° | 145.3° |
| C2 | N2 | C22 | C17 | 35.1° | 34.6° |
| N2 | C2 | N1 | C6 | 179.6° | 179.8° |
| N2 | C2 | N3 | C4 | 179.9° | 180.0° |
| N1 | C2 | N2 | C22 | 10.2° | 5.3° |
| N1 | C2 | N2 | HN21 | 135.4° | 174.7° |
| C2 | N1 | C6 | O6 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 0.2° | 0.5° |
| N1 | C2 | N3 | C4 | 0.8° | 0.3° |
| N3 | C2 | N2 | C22 | 169.2° | 174.4° |
| N3 | C2 | N2 | HN21 | 44.0° | 5.6° |
| N3 | C2 | N1 | C6 | 0.3° | 0.5° |
| C2 | N3 | C4 | C5 | 0.8° | 0.0° |
| C2 | N3 | C4 | N9 | 179.7° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 179.7° | 180.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | C4 | 0.7° | 0.0° |
| N7 | C8 | N9 | HN9 | 179.3° | 180.0° |
| N9 | C8 | N7 | C5 | 0.6° | 0.0° |
| C8 | N9 | C4 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.5° | 180.0° |
| H8 | C8 | N7 | C5 | 179.4° | 180.0° |
| H8 | C8 | N9 | C4 | 179.3° | 180.0° |
| H8 | C8 | N9 | HN9 | 0.7° | 0.0° |
| C11 | C10 | O6 | H101 | 119.7° | 120.0° |
| C11 | C10 | O6 | H102 | 121.0° | 119.9° |
| C11 | C10 | H101 | H102 | 121.0° | 120.0° |
| C10 | C11 | C12 | C16 | 119.5° | 120.0° |
| C10 | C11 | C12 | H11 | 121.1° | 120.0° |
| C10 | C11 | C16 | H11 | 121.1° | 119.9° |
| C10 | C11 | C12 | C13 | 178.3° | 180.0° |
| C10 | C11 | C12 | H121 | 61.7° | 60.0° |
| C10 | C11 | C12 | H122 | 58.3° | 60.0° |
| C10 | C11 | C16 | C15 | 177.1° | 180.0° |
| C10 | C11 | C16 | H161 | 56.8° | 60.0° |
| C10 | C11 | C16 | H162 | 63.6° | 60.0° |
| C11 | C10 | O6 | C6 | 163.0° | 180.0° |
| O6 | C10 | H101 | H102 | 121.0° | 120.0° |
| O6 | C10 | C11 | C12 | 171.5° | 60.0° |
| O6 | C10 | C11 | C16 | 67.9° | 180.0° |
| O6 | C10 | C11 | H11 | 51.5° | 60.1° |
| C10 | O6 | C6 | N1 | 1.4° | 0.2° |
| C10 | O6 | C6 | C5 | 178.8° | 180.0° |
| H101 | C10 | C11 | C12 | 51.8° | 179.9° |
| H101 | C10 | C11 | C16 | 172.5° | 60.0° |
| H101 | C10 | C11 | H11 | 68.1° | 59.9° |
| H101 | C10 | O6 | C6 | 77.4° | 60.0° |
| H102 | C10 | C11 | C12 | 67.6° | 60.0° |
| H102 | C10 | C11 | C16 | 53.1° | 60.0° |
| H102 | C10 | C11 | H11 | 172.5° | 180.0° |
| H102 | C10 | O6 | C6 | 42.0° | 60.0° |
| C12 | C11 | C16 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C11 | C12 | C13 | C14 | 56.4° | 60.0° |
| C11 | C12 | C13 | H131 | 63.9° | 60.0° |
| C11 | C12 | C13 | H132 | 175.4° | 179.9° |
| C12 | C11 | C16 | C15 | 58.1° | 60.0° |
| C12 | C11 | C16 | H161 | 62.1° | 180.0° |
| C12 | C11 | C16 | H162 | 177.5° | 60.1° |
| C16 | C11 | C12 | C13 | 58.7° | 60.0° |
| C16 | C11 | C12 | H121 | 178.8° | 60.0° |
| C16 | C11 | C12 | H122 | 61.2° | 180.0° |
| C11 | C16 | C15 | C14 | 54.1° | 60.0° |
| C11 | C16 | C15 | H161 | 120.2° | 120.0° |
| C11 | C16 | C15 | H162 | 119.3° | 120.0° |
| C11 | C16 | C15 | H151 | 174.4° | 60.0° |
| C11 | C16 | C15 | H152 | 65.0° | 180.0° |
| C11 | C16 | H161 | H162 | 119.3° | 120.0° |
| H11 | C11 | C12 | C13 | 60.7° | 60.0° |
| H11 | C11 | C12 | H121 | 59.4° | 180.0° |
| H11 | C11 | C12 | H122 | 179.4° | 60.0° |
| H11 | C11 | C16 | C15 | 61.8° | 60.0° |
| H11 | C11 | C16 | H161 | 177.9° | 60.0° |
| H11 | C11 | C16 | H162 | 57.5° | 179.9° |
| C13 | C12 | H121 | H122 | 119.9° | 119.9° |
| C12 | C13 | C14 | H131 | 120.3° | 119.9° |
| C12 | C13 | C14 | H132 | 119.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.0° | 120.1° |
| C12 | C13 | C14 | C15 | 53.9° | 60.0° |
| C12 | C13 | C14 | H141 | 66.6° | 179.9° |
| C12 | C13 | C14 | H142 | 172.4° | 60.0° |
| H121 | C12 | C13 | C14 | 176.5° | 60.1° |
| H121 | C12 | C13 | H131 | 56.1° | 180.0° |
| H121 | C12 | C13 | H132 | 64.5° | 59.9° |
| H122 | C12 | C13 | C14 | 63.5° | 180.0° |
| H122 | C12 | C13 | H131 | 176.1° | 60.1° |
| H122 | C12 | C13 | H132 | 55.5° | 60.0° |
| C14 | C13 | H131 | H132 | 119.0° | 120.0° |
| C13 | C14 | C15 | H141 | 120.5° | 120.0° |
| C13 | C14 | C15 | H142 | 118.5° | 120.0° |
| C13 | C14 | H141 | H142 | 118.6° | 120.0° |
| C13 | C14 | C15 | C16 | 52.4° | 60.0° |
| C13 | C14 | C15 | H151 | 172.7° | 60.0° |
| C13 | C14 | C15 | H152 | 66.8° | 180.0° |
| H131 | C13 | C14 | C15 | 66.5° | 60.0° |
| H131 | C13 | C14 | H141 | 173.1° | 60.0° |
| H131 | C13 | C14 | H142 | 52.0° | 179.9° |
| H132 | C13 | C14 | C15 | 172.8° | 180.0° |
| H132 | C13 | C14 | H141 | 52.4° | 60.0° |
| H132 | C13 | C14 | H142 | 68.6° | 60.1° |
| C15 | C14 | H141 | H142 | 118.6° | 119.9° |
| C14 | C15 | C16 | H151 | 120.3° | 120.0° |
| C14 | C15 | C16 | H152 | 119.1° | 120.0° |
| C14 | C15 | H151 | H152 | 119.1° | 120.0° |
| C14 | C15 | C16 | H161 | 66.1° | 180.0° |
| C14 | C15 | C16 | H162 | 173.5° | 60.0° |
| H141 | C14 | C15 | C16 | 68.1° | 180.0° |
| H141 | C14 | C15 | H151 | 52.2° | 60.0° |
| H141 | C14 | C15 | H152 | 172.8° | 60.0° |
| H142 | C14 | C15 | C16 | 170.9° | 60.0° |
| H142 | C14 | C15 | H151 | 68.8° | 180.0° |
| H142 | C14 | C15 | H152 | 51.8° | 60.0° |
| C16 | C15 | H151 | H152 | 119.2° | 120.0° |
| C15 | C16 | H161 | H162 | 119.4° | 120.0° |
| H151 | C15 | C16 | H161 | 54.2° | 60.0° |
| H151 | C15 | C16 | H162 | 66.3° | 180.0° |
| H152 | C15 | C16 | H161 | 174.8° | 60.0° |
| H152 | C15 | C16 | H162 | 54.3° | 60.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | S23 | 179.7° | 179.9° |
| C19 | C20 | C21 | C22 | 0.6° | 0.4° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C19 | C20 | S23 | N26 | 56.7° | 89.9° |
| C20 | C19 | C18 | C17 | 0.5° | 0.1° |
| C20 | C19 | C18 | H18 | 179.5° | 180.0° |
| C19 | C20 | S23 | O24 | 176.7° | 157.4° |
| C19 | C20 | S23 | O25 | 62.7° | 22.7° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C18 | C19 | C20 | S23 | 179.9° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 179.6° | 179.8° |
| H19 | C19 | C20 | S23 | 0.1° | 0.1° |
| H19 | C19 | C18 | C17 | 179.5° | 180.0° |
| H19 | C19 | C18 | H18 | 0.5° | 0.1° |
| C20 | C21 | C22 | N2 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.6° |
| C20 | C21 | C22 | C17 | 1.3° | 0.4° |
| C21 | C20 | S23 | N26 | 123.6° | 90.2° |
| C21 | C20 | S23 | O24 | 3.5° | 22.5° |
| C21 | C20 | S23 | O25 | 117.0° | 157.2° |
| S23 | C20 | C21 | C22 | 179.2° | 179.7° |
| S23 | C20 | C21 | H21 | 0.8° | 0.1° |
| C20 | S23 | N26 | O24 | 121.1° | 112.6° |
| C20 | S23 | N26 | O25 | 118.0° | 112.6° |
| C20 | S23 | N26 | H261 | 103.7° | 180.0° |
| C20 | S23 | N26 | H262 | 136.3° | 0.3° |
| C20 | S23 | O24 | O25 | 119.1° | 123.1° |
| N2 | C22 | C21 | C17 | 178.6° | 179.8° |
| N2 | C22 | C21 | H21 | 0.1° | 0.2° |
| N2 | C22 | C17 | C18 | 179.6° | 180.0° |
| N2 | C22 | C17 | H17 | 0.3° | 0.1° |
| HN21 | N2 | C22 | C21 | 88.3° | 34.7° |
| HN21 | N2 | C22 | C17 | 90.2° | 145.4° |
| C21 | C22 | C17 | C18 | 1.1° | 0.2° |
| C21 | C22 | C17 | H17 | 178.8° | 179.8° |
| H21 | C21 | C22 | C17 | 178.7° | 180.0° |
| C22 | C17 | C18 | H17 | 180.0° | 179.9° |
| C22 | C17 | C18 | H18 | 179.8° | 180.0° |
| S23 | N26 | H261 | H262 | 120.0° | 179.7° |
| N26 | S23 | O24 | O25 | 120.8° | 123.1° |
| H261 | N26 | S23 | O24 | 135.2° | 67.4° |
| H261 | N26 | S23 | O25 | 14.3° | 67.4° |
| H262 | N26 | S23 | O24 | 15.2° | 112.9° |
| H262 | N26 | S23 | O25 | 105.7° | 112.3° |
| N1 | C6 | O6 | C5 | 179.8° | 179.8° |
| N1 | C6 | C5 | N7 | 179.6° | 179.7° |
| N1 | C6 | C5 | C4 | 0.1° | 0.2° |
| O6 | C6 | C5 | N7 | 0.6° | 0.0° |
| O6 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C4 | 179.5° | 180.0° |
| C6 | C5 | C4 | N9 | 179.4° | 180.0° |
| C6 | C5 | C4 | N3 | 0.4° | 0.0° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 179.3° | 180.0° |
| C5 | C4 | N9 | N3 | 179.0° | 180.0° |
| C5 | C4 | N9 | HN9 | 179.5° | 180.0° |
| HN9 | N9 | C4 | N3 | 0.5° | 0.1° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
