ST8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| 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 | 1.52Å | |
| C11 | C16 | sing | 1.53Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| 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 | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| 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 | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.48Å | 1.53Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.06Å | |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.06Å | |
| N25 | C23 | sing | 1.35Å | 1.42Å | |
| N25 | H251 | sing | 0.97Å | 0.99Å | |
| N25 | H252 | sing | 0.97Å | 0.99Å | |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | O6 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | doub | 1.47Å | 1.46Å | Aromatic |
| C5 | N7 | sing | 1.32Å | 1.38Å | |
| C5 | C6 | sing | 1.47Å | 1.48Å | Aromatic |
| N7 | O8 | doub | 1.22Å | 1.21Å | |
| N9 | C6 | sing | 1.37Å | 1.34Å | |
| N9 | H9N1 | sing | 0.97Å | 0.99Å | |
| N9 | H9N2 | sing | 0.97Å | 1.00Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C17 | sing | 1.39Å | 1.38Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.06Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N1 | 123.1° | 123.9° |
| N3 | C2 | N2 | 118.5° | 118.1° |
| C2 | N3 | C4 | 122.2° | 121.8° |
| N1 | C2 | N2 | 118.3° | 118.0° |
| C2 | N1 | C6 | 120.6° | 121.7° |
| C2 | N2 | C17 | 123.1° | 120.0° |
| C2 | N2 | H2 | 118.4° | 119.9° |
| C11 | C10 | O6 | 107.6° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 110.5° | 109.5° |
| C10 | C11 | C12 | 108.6° | 109.5° |
| C10 | C11 | C16 | 108.0° | 109.5° |
| C10 | C11 | H11 | 111.1° | 109.5° |
| O6 | C10 | H101 | 109.9° | 109.4° |
| O6 | C10 | H102 | 110.5° | 109.5° |
| C10 | O6 | C4 | 118.6° | 106.8° |
| H101 | C10 | H102 | 108.3° | 109.4° |
| C12 | C11 | C16 | 109.9° | 109.5° |
| C12 | C11 | H11 | 109.3° | 109.5° |
| C11 | C12 | C13 | 106.1° | 109.5° |
| C11 | C12 | H121 | 110.3° | 109.5° |
| C11 | C12 | H122 | 111.4° | 109.5° |
| C16 | C11 | H11 | 109.9° | 109.4° |
| C11 | C16 | C15 | 107.1° | 109.5° |
| C11 | C16 | H161 | 110.1° | 109.5° |
| C11 | C16 | H162 | 110.9° | 109.5° |
| C13 | C12 | H121 | 110.3° | 109.5° |
| C13 | C12 | H122 | 111.4° | 109.5° |
| C12 | C13 | C14 | 108.5° | 109.5° |
| C12 | C13 | H131 | 109.7° | 109.5° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| H121 | C12 | H122 | 107.3° | 109.5° |
| C14 | C13 | H131 | 109.7° | 109.4° |
| C14 | C13 | H132 | 110.0° | 109.5° |
| C13 | C14 | C15 | 114.0° | 109.5° |
| C13 | C14 | H141 | 108.3° | 109.5° |
| C13 | C14 | H142 | 106.8° | 109.4° |
| H131 | C13 | H132 | 108.8° | 109.4° |
| C15 | C14 | H141 | 108.3° | 109.5° |
| C15 | C14 | H142 | 106.8° | 109.5° |
| C14 | C15 | C16 | 110.1° | 109.5° |
| C14 | C15 | H151 | 109.3° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| H141 | C14 | H142 | 112.6° | 109.5° |
| C16 | C15 | H151 | 109.4° | 109.5° |
| C16 | C15 | H152 | 109.1° | 109.5° |
| C15 | C16 | H161 | 110.1° | 109.4° |
| C15 | C16 | H162 | 110.9° | 109.5° |
| H151 | C15 | H152 | 109.8° | 109.5° |
| H161 | C16 | H162 | 107.9° | 109.5° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 118.5° | 119.8° |
| C19 | C20 | C23 | 118.8° | 120.1° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C18 | C17 | 122.0° | 120.0° |
| C19 | C18 | H18 | 119.0° | 120.0° |
| C21 | C20 | C23 | 122.5° | 120.1° |
| C20 | C21 | C22 | 121.6° | 120.0° |
| C20 | C21 | H21 | 119.2° | 120.0° |
| C20 | C23 | N25 | 124.8° | 120.0° |
| C20 | C23 | O24 | 117.2° | 120.0° |
| C22 | C21 | H21 | 119.2° | 120.0° |
| C21 | C22 | C17 | 118.7° | 120.1° |
| C21 | C22 | H22 | 120.7° | 120.0° |
| C17 | C22 | H22 | 120.6° | 119.9° |
| C22 | C17 | N2 | 122.6° | 120.0° |
| C22 | C17 | C18 | 119.2° | 120.1° |
| C23 | N25 | H251 | 120.0° | 120.0° |
| C23 | N25 | H252 | 120.0° | 120.0° |
| N25 | C23 | O24 | 117.9° | 120.0° |
| H251 | N25 | H252 | 119.9° | 120.0° |
| N3 | C4 | O6 | 121.1° | 121.0° |
| N3 | C4 | C5 | 118.7° | 117.9° |
| O6 | C4 | C5 | 120.0° | 121.0° |
| C4 | C5 | N7 | 119.0° | 121.6° |
| C4 | C5 | C6 | 116.5° | 116.8° |
| N7 | C5 | C6 | 124.5° | 121.6° |
| C5 | N7 | O8 | 119.8° | 120.0° |
| C5 | C6 | N9 | 121.1° | 121.0° |
| C5 | C6 | N1 | 118.9° | 117.9° |
| C6 | N9 | H9N1 | 120.0° | 120.0° |
| C6 | N9 | H9N2 | 120.0° | 120.0° |
| N9 | C6 | N1 | 120.0° | 121.1° |
| H9N1 | N9 | H9N2 | 120.0° | 120.0° |
| C17 | N2 | H2 | 118.5° | 120.0° |
| N2 | C17 | C18 | 118.1° | 119.9° |
| C17 | C18 | H18 | 119.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N1 | N2 | 178.4° | 179.7° |
| C2 | N3 | C4 | O6 | 174.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.5° | 0.6° |
| N3 | C2 | N1 | C6 | 0.2° | 0.3° |
| N3 | C2 | N2 | C17 | 15.1° | 175.1° |
| N3 | C2 | N2 | H2 | 164.9° | 4.8° |
| N1 | C2 | N3 | C4 | 0.4° | 0.6° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | N9 | 178.7° | 180.0° |
| N1 | C2 | N2 | C17 | 163.3° | 5.2° |
| N1 | C2 | N2 | H2 | 16.6° | 174.9° |
| C2 | N2 | C17 | C22 | 25.0° | 33.9° |
| N2 | C2 | N3 | C4 | 178.8° | 179.7° |
| N2 | C2 | N1 | C6 | 178.1° | 180.0° |
| C2 | N2 | C17 | H2 | 180.0° | 179.9° |
| C2 | N2 | C17 | C18 | 155.3° | 146.0° |
| C11 | C10 | O6 | H101 | 119.7° | 120.0° |
| C11 | C10 | O6 | H102 | 120.8° | 120.1° |
| C11 | C10 | H101 | H102 | 120.8° | 120.0° |
| C10 | C11 | C12 | C16 | 118.0° | 120.0° |
| C10 | C11 | C12 | H11 | 121.4° | 120.0° |
| C10 | C11 | C16 | H11 | 121.4° | 120.0° |
| C10 | C11 | C12 | C13 | 172.6° | 180.0° |
| C10 | C11 | C12 | H121 | 67.9° | 60.0° |
| C10 | C11 | C12 | H122 | 51.2° | 60.0° |
| C10 | C11 | C16 | C15 | 175.2° | 180.0° |
| C10 | C11 | C16 | H161 | 55.6° | 60.0° |
| C10 | C11 | C16 | H162 | 63.7° | 60.0° |
| C11 | C10 | O6 | C4 | 159.0° | 180.0° |
| O6 | C10 | H101 | H102 | 120.9° | 120.0° |
| O6 | C10 | C11 | C12 | 67.3° | 180.0° |
| O6 | C10 | C11 | C16 | 173.6° | 60.0° |
| O6 | C10 | C11 | H11 | 53.0° | 60.0° |
| C10 | O6 | C4 | N3 | 5.4° | 0.3° |
| C10 | O6 | C4 | C5 | 179.9° | 180.0° |
| H101 | C10 | C11 | C12 | 52.4° | 60.0° |
| H101 | C10 | C11 | C16 | 66.7° | 180.0° |
| H101 | C10 | C11 | H11 | 172.7° | 60.0° |
| H101 | C10 | O6 | C4 | 39.3° | 60.0° |
| H102 | C10 | C11 | C12 | 171.9° | 60.0° |
| H102 | C10 | C11 | C16 | 52.8° | 60.1° |
| H102 | C10 | C11 | H11 | 67.8° | 180.0° |
| H102 | C10 | O6 | C4 | 80.1° | 59.9° |
| C12 | C11 | C16 | H11 | 120.3° | 120.0° |
| C11 | C12 | C13 | H121 | 119.5° | 120.0° |
| C11 | C12 | C13 | H122 | 121.4° | 120.0° |
| C11 | C12 | H121 | H122 | 121.5° | 120.0° |
| C11 | C12 | C13 | C14 | 60.8° | 60.0° |
| C11 | C12 | C13 | H131 | 179.4° | 60.0° |
| C11 | C12 | C13 | H132 | 59.7° | 180.0° |
| C12 | C11 | C16 | C15 | 66.5° | 60.0° |
| C12 | C11 | C16 | H161 | 173.9° | 60.0° |
| C12 | C11 | C16 | H162 | 54.6° | 180.0° |
| C16 | C11 | C12 | C13 | 69.5° | 60.0° |
| C16 | C11 | C12 | H121 | 50.0° | 180.0° |
| C16 | C11 | C12 | H122 | 169.1° | 60.0° |
| C11 | C16 | C15 | C14 | 55.6° | 60.0° |
| C11 | C16 | C15 | H161 | 119.6° | 120.0° |
| C11 | C16 | C15 | H162 | 121.1° | 120.1° |
| C11 | C16 | C15 | H151 | 64.5° | 60.0° |
| C11 | C16 | C15 | H152 | 175.3° | 180.0° |
| C11 | C16 | H161 | H162 | 121.1° | 120.0° |
| H11 | C11 | C12 | C13 | 51.2° | 60.0° |
| H11 | C11 | C12 | H121 | 170.7° | 60.0° |
| H11 | C11 | C12 | H122 | 70.3° | 180.0° |
| H11 | C11 | C16 | C15 | 53.8° | 60.0° |
| H11 | C11 | C16 | H161 | 65.8° | 180.0° |
| H11 | C11 | C16 | H162 | 174.9° | 60.0° |
| C13 | C12 | H121 | H122 | 121.5° | 120.0° |
| C12 | C13 | C14 | H131 | 119.9° | 120.0° |
| C12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C12 | C13 | H131 | H132 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 54.8° | 60.0° |
| C12 | C13 | C14 | H141 | 65.9° | 180.0° |
| C12 | C13 | C14 | H142 | 172.6° | 60.0° |
| H121 | C12 | C13 | C14 | 58.7° | 180.0° |
| H121 | C12 | C13 | H131 | 61.1° | 60.0° |
| H121 | C12 | C13 | H132 | 179.1° | 60.0° |
| H122 | C12 | C13 | C14 | 177.8° | 60.0° |
| H122 | C12 | C13 | H131 | 58.0° | NaN° |
| H122 | C12 | C13 | H132 | 61.8° | 60.0° |
| C14 | C13 | H131 | H132 | 120.4° | 120.0° |
| C13 | C14 | C15 | H141 | 120.7° | 120.0° |
| C13 | C14 | C15 | H142 | 117.8° | 120.0° |
| C13 | C14 | H141 | H142 | 118.0° | 120.0° |
| C13 | C14 | C15 | C16 | 52.3° | 60.0° |
| C13 | C14 | C15 | H151 | 67.8° | 60.0° |
| C13 | C14 | C15 | H152 | 172.0° | 180.0° |
| H131 | C13 | C14 | C15 | 174.7° | 60.0° |
| H131 | C13 | C14 | H141 | 54.0° | 60.0° |
| H131 | C13 | C14 | H142 | 67.5° | 180.0° |
| H132 | C13 | C14 | C15 | 65.6° | 180.0° |
| H132 | C13 | C14 | H141 | 173.7° | 60.0° |
| H132 | C13 | C14 | H142 | 52.1° | 60.0° |
| C15 | C14 | H141 | H142 | 117.9° | 120.0° |
| C14 | C15 | C16 | H151 | 120.1° | 120.0° |
| C14 | C15 | C16 | H152 | 119.7° | 120.0° |
| C14 | C15 | H151 | H152 | 119.7° | 120.0° |
| C14 | C15 | C16 | H161 | 175.2° | 60.0° |
| C14 | C15 | C16 | H162 | 65.5° | 180.0° |
| H141 | C14 | C15 | C16 | 68.4° | 179.9° |
| H141 | C14 | C15 | H151 | 171.5° | 60.0° |
| H141 | C14 | C15 | H152 | 51.3° | 60.0° |
| H142 | C14 | C15 | C16 | 170.0° | 60.0° |
| H142 | C14 | C15 | H151 | 49.9° | 180.0° |
| H142 | C14 | C15 | H152 | 70.2° | 60.0° |
| C16 | C15 | H151 | H152 | 119.7° | 120.0° |
| C15 | C16 | H161 | H162 | 121.1° | 120.0° |
| H151 | C15 | C16 | H161 | 55.1° | 180.0° |
| H151 | C15 | C16 | H162 | 174.4° | 60.0° |
| H152 | C15 | C16 | H161 | 65.0° | 60.0° |
| H152 | C15 | C16 | H162 | 54.3° | 60.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.5° |
| C19 | C20 | C21 | C23 | 176.0° | 179.8° |
| C19 | C20 | C21 | C22 | 1.8° | 0.1° |
| C19 | C20 | C21 | H21 | 178.2° | 179.7° |
| C19 | C20 | C23 | N25 | 147.8° | 0.3° |
| C20 | C19 | C18 | C17 | 1.0° | 0.5° |
| C20 | C19 | C18 | H18 | 179.1° | 179.7° |
| C19 | C20 | C23 | O24 | 36.3° | 179.8° |
| C18 | C19 | C20 | C21 | 1.4° | 0.5° |
| C18 | C19 | C20 | C23 | 177.6° | 179.7° |
| C19 | C18 | C17 | C22 | 0.9° | 0.2° |
| C19 | C18 | C17 | N2 | 179.4° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| H19 | C19 | C20 | C21 | 178.6° | 179.9° |
| H19 | C19 | C20 | C23 | 2.4° | 0.2° |
| H19 | C19 | C18 | C17 | 179.0° | 180.0° |
| H19 | C19 | C18 | H18 | 0.9° | 0.2° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 1.8° | 0.2° |
| C20 | C21 | C22 | H22 | 178.2° | 180.0° |
| C21 | C20 | C23 | N25 | 36.2° | 179.9° |
| C21 | C20 | C23 | O24 | 139.7° | 0.1° |
| C23 | C20 | C21 | C22 | 177.8° | 180.0° |
| C23 | C20 | C21 | H21 | 2.2° | 0.1° |
| C20 | C23 | N25 | O24 | 175.9° | 179.9° |
| C20 | C23 | N25 | H251 | 0.0° | 180.0° |
| C20 | C23 | N25 | H252 | 180.0° | 0.2° |
| C21 | C22 | C17 | H22 | 180.0° | 179.8° |
| C21 | C22 | C17 | N2 | 179.0° | 179.9° |
| C21 | C22 | C17 | C18 | 1.3° | 0.2° |
| H21 | C21 | C22 | C17 | 178.2° | 179.9° |
| H21 | C21 | C22 | H22 | 1.8° | 0.1° |
| C22 | C17 | N2 | C18 | 179.7° | 179.9° |
| C22 | C17 | N2 | H2 | 155.0° | 146.0° |
| C22 | C17 | C18 | H18 | 179.1° | 180.0° |
| H22 | C22 | C17 | N2 | 1.0° | 0.1° |
| H22 | C22 | C17 | C18 | 178.7° | 180.0° |
| C23 | N25 | H251 | H252 | 180.0° | 179.8° |
| H251 | N25 | C23 | O24 | 175.9° | 0.1° |
| H252 | N25 | C23 | O24 | 4.1° | 179.8° |
| N3 | C4 | O6 | C5 | 174.4° | 179.7° |
| N3 | C4 | C5 | N7 | 178.9° | 179.7° |
| N3 | C4 | C5 | C6 | 0.0° | 0.3° |
| O6 | C4 | C5 | N7 | 6.6° | 0.0° |
| O6 | C4 | C5 | C6 | 174.5° | 180.0° |
| C4 | C5 | N7 | C6 | 178.8° | 180.0° |
| C4 | C5 | N7 | O8 | 179.5° | 6.5° |
| C4 | C5 | C6 | N9 | 178.8° | 180.0° |
| C4 | C5 | C6 | N1 | 0.6° | 0.0° |
| N7 | C5 | C6 | N9 | 0.0° | 0.0° |
| N7 | C5 | C6 | N1 | 179.4° | 180.0° |
| C6 | C5 | N7 | O8 | 1.7° | 173.5° |
| C5 | C6 | N9 | N1 | 179.4° | 180.0° |
| C5 | C6 | N9 | H9N1 | 179.4° | 174.8° |
| C5 | C6 | N9 | H9N2 | 0.6° | 5.1° |
| C6 | N9 | H9N1 | H9N2 | 179.9° | 180.0° |
| H9N1 | N9 | C6 | N1 | 0.1° | 5.1° |
| H9N2 | N9 | C6 | N1 | 180.0° | 174.9° |
| N2 | C17 | C18 | H18 | 0.6° | 0.1° |
| H2 | N2 | C17 | C18 | 24.7° | 34.1° |
