253
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | sing | 1.38Å | 1.34Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| N20 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N20 | C19 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.42Å | Aromatic |
| C17 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C12 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.42Å | 1.47Å | Aromatic |
| C7 | N6 | sing | 1.31Å | 1.35Å | Aromatic |
| N16 | C15 | sing | 1.39Å | 1.36Å | |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| N6 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C21 | doub | 1.45Å | 1.48Å | Aromatic |
| C5 | C21 | sing | 1.42Å | 1.47Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.41Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.43Å | |
| C3 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.41Å | |
| C23 | O24 | sing | 1.36Å | 1.41Å | |
| O2 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13A | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C9 | N20 | 115.1° | 119.4° |
| N1 | C9 | C8 | 125.1° | 120.0° |
| C9 | N1 | HN11 | 109.5° | 120.0° |
| C9 | N1 | HN12 | 109.5° | 120.0° |
| C18 | C17 | C19 | 115.7° | 120.1° |
| C18 | C17 | C15 | 124.1° | 120.1° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.4° | 109.5° |
| C9 | N20 | C19 | 123.2° | 123.1° |
| N20 | C9 | C8 | 119.7° | 120.6° |
| N20 | C19 | C17 | 116.5° | 119.7° |
| N20 | C19 | C12 | 122.3° | 121.0° |
| C9 | C8 | C7 | 115.6° | 122.6° |
| C9 | C8 | C11 | 121.7° | 118.3° |
| C19 | C17 | C15 | 120.2° | 119.9° |
| C17 | C19 | C12 | 121.3° | 119.3° |
| C17 | C15 | N16 | 121.4° | 119.8° |
| C17 | C15 | C14 | 119.7° | 120.3° |
| C19 | C12 | C11 | 115.2° | 118.2° |
| C19 | C12 | C13 | 115.2° | 119.2° |
| C7 | C8 | C11 | 122.7° | 119.1° |
| C8 | C7 | N6 | 119.3° | 121.5° |
| C8 | C7 | H7 | 120.4° | 119.6° |
| C8 | C11 | C12 | 117.7° | 117.5° |
| C8 | C11 | C21 | 116.5° | 117.2° |
| C7 | N6 | C5 | 122.2° | 123.0° |
| N6 | C7 | H7 | 120.3° | 118.8° |
| N16 | C15 | C14 | 118.9° | 119.8° |
| C15 | N16 | H161 | 109.5° | 120.0° |
| C15 | N16 | H162 | 109.5° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.6° |
| C15 | C14 | H14 | 119.7° | 119.7° |
| N6 | C5 | C21 | 123.3° | 120.3° |
| N6 | C5 | C4 | 114.9° | 120.5° |
| C11 | C12 | C13 | 129.6° | 122.6° |
| C12 | C11 | C21 | 125.8° | 125.3° |
| C12 | C13 | C14 | 123.1° | 120.5° |
| C12 | C13 | H13 | 118.4° | 120.6° |
| C11 | C21 | C5 | 115.9° | 117.5° |
| C11 | C21 | C22 | 129.0° | 123.3° |
| C21 | C5 | C4 | 121.8° | 119.2° |
| C5 | C21 | C22 | 115.1° | 119.2° |
| C5 | C4 | C3 | 121.2° | 119.8° |
| C5 | C4 | H4 | 119.4° | 120.1° |
| C13 | C14 | H14 | 119.7° | 119.7° |
| C14 | C13 | H13 | 118.4° | 118.9° |
| C21 | C22 | C23 | 123.1° | 120.2° |
| C21 | C22 | H22 | 118.4° | 120.6° |
| C4 | C3 | C23 | 119.0° | 120.4° |
| C4 | C3 | O2 | 124.3° | 119.7° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C22 | C23 | C3 | 119.8° | 120.5° |
| C22 | C23 | O24 | 123.9° | 119.7° |
| C23 | C22 | H22 | 118.4° | 119.2° |
| C25 | O24 | C23 | 116.1° | 117.0° |
| O24 | C25 | H251 | 109.5° | 109.5° |
| O24 | C25 | H252 | 109.5° | 109.5° |
| O24 | C25 | H253 | 109.5° | 109.5° |
| C23 | C3 | O2 | 116.7° | 119.8° |
| C3 | C23 | O24 | 116.2° | 119.8° |
| C3 | O2 | C1 | 116.5° | 117.0° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| O2 | C1 | H12 | 109.4° | 109.5° |
| O2 | C1 | H13A | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13A | 109.4° | 109.5° |
| H12 | C1 | H13A | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.4° | 109.4° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H161 | N16 | H162 | 109.5° | 120.0° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | N20 | C8 | 179.1° | 179.9° |
| N1 | C9 | N20 | C19 | 177.8° | 178.4° |
| N1 | C9 | C8 | C7 | 0.3° | 5.1° |
| N1 | C9 | C8 | C11 | 179.2° | 173.7° |
| C9 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| C18 | C17 | C19 | N20 | 1.5° | 2.9° |
| C18 | C17 | C19 | C15 | 179.1° | 180.0° |
| C18 | C17 | C19 | C12 | 179.3° | 178.0° |
| C18 | C17 | C15 | N16 | 0.4° | 0.7° |
| C18 | C17 | C15 | C14 | 179.5° | 179.3° |
| C17 | C18 | H181 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C9 | N20 | C19 | C17 | 176.9° | 176.6° |
| C9 | N20 | C19 | C12 | 2.2° | 2.5° |
| N20 | C9 | C8 | C7 | 179.3° | 175.0° |
| N20 | C9 | C8 | C11 | 0.2° | 6.2° |
| N20 | C9 | N1 | HN11 | 65.6° | 0.0° |
| N20 | C9 | N1 | HN12 | 174.4° | 180.0° |
| C19 | N20 | C9 | C8 | 3.1° | 1.7° |
| N20 | C19 | C17 | C12 | 179.1° | 179.1° |
| N20 | C19 | C17 | C15 | 177.5° | 177.0° |
| N20 | C19 | C12 | C11 | 1.5° | 4.5° |
| N20 | C19 | C12 | C13 | 177.7° | 174.7° |
| C9 | C8 | C7 | C11 | 179.5° | 178.7° |
| C9 | C8 | C7 | N6 | 177.7° | 175.4° |
| C9 | C8 | C11 | C12 | 3.4° | 12.7° |
| C9 | C8 | C11 | C21 | 175.7° | 167.7° |
| C8 | C9 | N1 | HN11 | 113.5° | 179.9° |
| C8 | C9 | N1 | HN12 | 6.5° | 0.1° |
| C9 | C8 | C7 | H7 | 2.4° | 4.7° |
| C19 | C17 | C15 | N16 | 178.6° | 179.3° |
| C19 | C17 | C15 | C14 | 0.6° | 0.7° |
| C17 | C19 | C12 | C11 | 179.4° | 176.4° |
| C17 | C19 | C12 | C13 | 1.4° | 4.4° |
| C19 | C17 | C18 | H181 | 106.3° | 90.0° |
| C19 | C17 | C18 | H182 | 133.7° | 150.0° |
| C19 | C17 | C18 | H183 | 13.7° | 30.0° |
| C15 | C17 | C19 | C12 | 1.6° | 2.1° |
| C17 | C15 | N16 | C14 | 179.1° | 180.0° |
| C17 | C15 | C14 | C13 | 0.6° | 1.1° |
| C15 | C17 | C18 | H181 | 72.7° | 90.0° |
| C15 | C17 | C18 | H182 | 47.3° | 30.1° |
| C15 | C17 | C18 | H183 | 167.3° | 150.0° |
| C17 | C15 | N16 | H161 | 119.5° | 0.0° |
| C17 | C15 | N16 | H162 | 120.5° | 180.0° |
| C17 | C15 | C14 | H14 | 179.4° | 178.9° |
| C19 | C12 | C11 | C8 | 4.1° | 12.0° |
| C19 | C12 | C11 | C13 | 179.1° | 179.2° |
| C19 | C12 | C11 | C21 | 175.0° | 168.4° |
| C19 | C12 | C13 | C14 | 0.3° | 4.0° |
| C19 | C12 | C13 | H13 | 179.7° | 173.6° |
| C8 | C7 | N6 | H7 | 180.0° | 179.8° |
| C8 | C7 | N6 | C5 | 0.8° | 2.1° |
| C7 | C8 | C11 | C12 | 177.1° | 168.5° |
| C7 | C8 | C11 | C21 | 3.7° | 11.1° |
| C11 | C8 | C7 | N6 | 1.8° | 3.3° |
| C8 | C11 | C12 | C21 | 179.1° | 179.6° |
| C8 | C11 | C12 | C13 | 175.0° | 167.2° |
| C8 | C11 | C21 | C5 | 3.0° | 13.8° |
| C8 | C11 | C21 | C22 | 175.6° | 166.3° |
| C11 | C8 | C7 | H7 | 178.2° | 176.5° |
| C7 | N6 | C5 | C21 | 1.4° | 1.0° |
| C7 | N6 | C5 | C4 | 177.4° | 178.4° |
| N16 | C15 | C14 | C13 | 179.8° | 178.9° |
| C15 | N16 | H161 | H162 | 120.0° | 180.0° |
| N16 | C15 | C14 | H14 | 0.2° | 1.1° |
| C15 | C14 | C13 | C12 | 0.8° | 1.3° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C15 | N16 | H161 | 59.7° | 180.0° |
| C14 | C15 | N16 | H162 | 60.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.3° | 176.3° |
| N6 | C5 | C21 | C11 | 0.7° | 9.0° |
| N6 | C5 | C21 | C4 | 178.7° | 179.4° |
| N6 | C5 | C21 | C22 | 178.1° | 171.1° |
| N6 | C5 | C4 | C3 | 177.4° | 175.3° |
| C5 | N6 | C7 | H7 | 179.2° | 178.1° |
| N6 | C5 | C4 | H4 | 2.5° | 4.8° |
| C12 | C11 | C21 | C5 | 177.9° | 165.8° |
| C11 | C12 | C13 | C14 | 179.3° | 176.8° |
| C12 | C11 | C21 | C22 | 3.5° | 14.1° |
| C11 | C12 | C13 | H13 | 0.6° | 5.6° |
| C13 | C12 | C11 | C21 | 6.0° | 12.4° |
| C12 | C13 | C14 | H13 | 180.0° | 177.6° |
| C12 | C13 | C14 | H14 | 179.3° | 178.7° |
| C11 | C21 | C5 | C22 | 178.8° | 179.9° |
| C11 | C21 | C5 | C4 | 179.4° | 170.4° |
| C11 | C21 | C22 | C23 | 177.6° | 172.2° |
| C11 | C21 | C22 | H22 | 2.4° | 8.8° |
| C21 | C5 | C4 | C3 | 1.3° | 5.3° |
| C5 | C21 | C22 | C23 | 1.0° | 7.6° |
| C5 | C21 | C22 | H22 | 178.9° | 171.3° |
| C21 | C5 | C4 | H4 | 178.7° | 174.7° |
| C4 | C5 | C21 | C22 | 0.6° | 9.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C23 | 0.5° | 0.9° |
| C5 | C4 | C3 | O2 | 178.7° | 179.4° |
| C21 | C22 | C23 | H22 | 180.0° | 178.9° |
| C21 | C22 | C23 | C3 | 1.9° | 1.5° |
| C21 | C22 | C23 | O24 | 177.3° | 178.2° |
| C4 | C3 | C23 | C22 | 1.1° | 2.9° |
| C4 | C3 | C23 | O2 | 179.2° | 179.7° |
| C4 | C3 | C23 | O24 | 178.2° | 177.5° |
| C4 | C3 | O2 | C1 | 35.8° | 0.3° |
| C22 | C23 | O24 | C25 | 39.0° | 0.3° |
| C22 | C23 | C3 | O24 | 179.3° | 179.7° |
| C22 | C23 | C3 | O2 | 179.6° | 177.4° |
| C25 | O24 | C23 | C3 | 140.3° | 180.0° |
| O24 | C25 | H251 | H252 | 120.0° | 120.0° |
| O24 | C25 | H251 | H253 | 120.0° | 120.0° |
| O24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C23 | C3 | O2 | C1 | 145.0° | 180.0° |
| C3 | C23 | C22 | H22 | 178.1° | 177.4° |
| C23 | C3 | C4 | H4 | 179.6° | 179.2° |
| O2 | C3 | C23 | O24 | 1.1° | 2.2° |
| C3 | O2 | C1 | H11 | 76.1° | 60.0° |
| C3 | O2 | C1 | H12 | 163.9° | 60.0° |
| C3 | O2 | C1 | H13A | 43.9° | 180.0° |
| O2 | C3 | C4 | H4 | 1.3° | 0.5° |
| C23 | O24 | C25 | H251 | 134.5° | 180.0° |
| C23 | O24 | C25 | H252 | 105.5° | 60.0° |
| C23 | O24 | C25 | H253 | 14.5° | 60.0° |
| O24 | C23 | C22 | H22 | 2.7° | 2.9° |
| O2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O2 | C1 | H11 | H13A | 120.0° | 120.0° |
| O2 | C1 | H12 | H13A | 120.0° | 120.0° |
| H11 | C1 | H12 | H13A | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H14 | C14 | C13 | H13 | 0.7° | 3.7° |
