WKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C3 | sing | 1.36Å | 1.32Å | |
| N4 | C3 | sing | 1.35Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| N5 | C1 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C19 | sing | 1.51Å | 1.47Å | |
| C19 | C10 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | O18 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C20 | sing | 1.51Å | 1.49Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C3 | N4 | 125.7° | 126.2° |
| O21 | C3 | C2 | 122.8° | 126.2° |
| C3 | O21 | H211 | 109.5° | 114.1° |
| C3 | N4 | N5 | 106.1° | 107.9° |
| N4 | C3 | C2 | 111.4° | 107.6° |
| C3 | N4 | H1 | 127.0° | 126.0° |
| N4 | N5 | C1 | 111.4° | 108.3° |
| N5 | N4 | H1 | 126.9° | 126.0° |
| C3 | C2 | C1 | 102.9° | 107.8° |
| C3 | C2 | H21 | 128.6° | 126.1° |
| N5 | C1 | C2 | 108.2° | 108.3° |
| N5 | C1 | C19 | 124.8° | 125.9° |
| C2 | C1 | C19 | 126.8° | 125.8° |
| C1 | C2 | H21 | 128.5° | 126.1° |
| C1 | C19 | C10 | 109.4° | 109.5° |
| C1 | C19 | H191 | 109.5° | 109.5° |
| C1 | C19 | H192 | 109.5° | 109.5° |
| C19 | C10 | C11 | 126.9° | 120.0° |
| C19 | C10 | C9 | 115.3° | 119.9° |
| C10 | C19 | H191 | 109.5° | 109.5° |
| C10 | C19 | H192 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.2° |
| C14 | C15 | H151 | 120.6° | 120.0° |
| C15 | C14 | H141 | 120.2° | 119.9° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| C16 | C15 | H151 | 120.6° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.1° |
| C14 | C13 | C12 | 122.5° | 120.0° |
| C14 | C13 | H131 | 118.7° | 120.0° |
| C13 | C14 | H141 | 120.2° | 120.0° |
| C16 | C17 | C12 | 121.2° | 119.9° |
| C16 | C17 | O18 | 117.1° | 120.1° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C13 | C12 | C17 | 117.5° | 120.0° |
| C12 | C13 | H131 | 118.7° | 120.0° |
| C13 | C12 | H121 | 121.2° | 120.0° |
| C11 | C10 | C9 | 117.8° | 120.1° |
| C10 | C11 | C6 | 120.8° | 119.9° |
| C10 | C11 | H111 | 119.6° | 120.0° |
| C10 | C9 | C8 | 122.4° | 120.1° |
| C10 | C9 | H91 | 118.8° | 119.9° |
| C11 | C6 | O18 | 124.2° | 120.0° |
| C11 | C6 | C7 | 118.9° | 119.9° |
| C6 | C11 | H111 | 119.6° | 120.1° |
| C12 | C17 | O18 | 121.5° | 120.0° |
| C17 | C12 | H121 | 121.2° | 120.0° |
| C17 | O18 | C6 | 122.2° | 118.0° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C9 | C8 | H81 | 119.9° | 119.9° |
| C8 | C9 | H91 | 118.8° | 120.0° |
| O18 | C6 | C7 | 116.9° | 120.0° |
| C6 | C7 | C8 | 119.9° | 119.9° |
| C6 | C7 | C20 | 122.1° | 120.0° |
| C8 | C7 | C20 | 117.9° | 120.1° |
| C7 | C8 | H81 | 119.9° | 120.0° |
| C7 | C20 | H201 | 109.5° | 109.5° |
| C7 | C20 | H203 | 109.4° | 109.4° |
| C7 | C20 | H202 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C3 | N4 | C2 | 176.8° | 180.0° |
| O21 | C3 | N4 | N5 | 178.2° | 179.7° |
| O21 | C3 | C2 | C1 | 178.5° | 180.0° |
| O21 | C3 | C2 | H21 | 1.5° | 0.0° |
| O21 | C3 | N4 | H1 | 1.8° | 0.0° |
| C3 | N4 | N5 | H1 | 180.0° | 179.8° |
| C3 | N4 | N5 | C1 | 0.6° | 0.4° |
| N4 | C3 | C2 | C1 | 1.6° | 0.0° |
| N4 | C3 | C2 | H21 | 178.4° | 180.0° |
| N4 | C3 | O21 | H211 | 180.0° | 90.0° |
| N5 | N4 | C3 | C2 | 1.4° | 0.2° |
| N4 | N5 | C1 | C2 | 0.4° | 0.4° |
| N4 | N5 | C1 | C19 | 176.0° | 179.9° |
| C3 | C2 | C1 | N5 | 1.2° | 0.3° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | C19 | 176.7° | 180.0° |
| C2 | C3 | N4 | H1 | 178.6° | 180.0° |
| C2 | C3 | O21 | H211 | 3.5° | 90.0° |
| N5 | C1 | C2 | C19 | 175.5° | 179.7° |
| N5 | C1 | C19 | C10 | 99.6° | 55.3° |
| N5 | C1 | C19 | H191 | 140.4° | 175.4° |
| N5 | C1 | C19 | H192 | 20.4° | 64.7° |
| N5 | C1 | C2 | H21 | 178.8° | 179.7° |
| C1 | N5 | N4 | H1 | 179.4° | 179.8° |
| C2 | C1 | C19 | C10 | 75.1° | 125.0° |
| C2 | C1 | C19 | H191 | 44.9° | 5.0° |
| C2 | C1 | C19 | H192 | 164.9° | 115.0° |
| C1 | C19 | C10 | H191 | 120.0° | 120.1° |
| C1 | C19 | C10 | H192 | 120.0° | 120.0° |
| C1 | C19 | C10 | C11 | 27.6° | 90.0° |
| C1 | C19 | C10 | C9 | 149.5° | 89.7° |
| C1 | C19 | H191 | H192 | 120.0° | 120.0° |
| C19 | C1 | C2 | H21 | 3.3° | 0.0° |
| C19 | C10 | C11 | C9 | 177.0° | 179.7° |
| C19 | C10 | C11 | C6 | 179.0° | 179.7° |
| C19 | C10 | C9 | C8 | 179.0° | 179.7° |
| C19 | C10 | C11 | H111 | 1.0° | 0.3° |
| C10 | C19 | H191 | H192 | 120.0° | 120.0° |
| C19 | C10 | C9 | H91 | 1.0° | 0.3° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.6° | 0.3° |
| C15 | C14 | C13 | C12 | 0.8° | 0.1° |
| C15 | C14 | C13 | H131 | 179.1° | 179.7° |
| C14 | C15 | C16 | H161 | 178.4° | 179.9° |
| C16 | C15 | C14 | C13 | 1.0° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 2.1° | 0.5° |
| C15 | C16 | C17 | O18 | 176.4° | 180.0° |
| C16 | C15 | C14 | H141 | 179.1° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.6° |
| C14 | C13 | C12 | C17 | 1.3° | 0.3° |
| C13 | C14 | C15 | H151 | 179.0° | 179.9° |
| C14 | C13 | C12 | H121 | 178.7° | 179.8° |
| C16 | C17 | C12 | C13 | 1.9° | 0.6° |
| C16 | C17 | C12 | O18 | 174.1° | 179.5° |
| C16 | C17 | O18 | C6 | 120.8° | 67.6° |
| C17 | C16 | C15 | H151 | 178.4° | 179.8° |
| C16 | C17 | C12 | H121 | 178.1° | 179.5° |
| C13 | C12 | C17 | H121 | 180.0° | 179.9° |
| C13 | C12 | C17 | O18 | 176.0° | 180.0° |
| C12 | C13 | C14 | H141 | 179.2° | 180.0° |
| C10 | C11 | C6 | H111 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.7° | 0.0° |
| C10 | C11 | C6 | O18 | 178.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.4° | 0.1° |
| C11 | C10 | C19 | H191 | 147.5° | 150.0° |
| C11 | C10 | C19 | H192 | 92.4° | 30.0° |
| C11 | C10 | C9 | H91 | 178.4° | 180.0° |
| C9 | C10 | C11 | C6 | 2.0° | 0.0° |
| C10 | C9 | C8 | H91 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H111 | 178.0° | 180.0° |
| C9 | C10 | C19 | H191 | 29.5° | 30.3° |
| C9 | C10 | C19 | H192 | 90.5° | 150.3° |
| C10 | C9 | C8 | H81 | 179.7° | 180.0° |
| C11 | C6 | O18 | C17 | 42.9° | 6.2° |
| C11 | C6 | O18 | C7 | 179.4° | 179.9° |
| C11 | C6 | C7 | C8 | 1.6° | 0.1° |
| C11 | C6 | C7 | C20 | 179.0° | 180.0° |
| C12 | C17 | O18 | C6 | 64.9° | 112.9° |
| C17 | C12 | C13 | H131 | 178.7° | 180.0° |
| C12 | C17 | C16 | H161 | 177.8° | 179.7° |
| C17 | O18 | C6 | C7 | 137.7° | 173.7° |
| O18 | C17 | C16 | H161 | 3.5° | 0.2° |
| O18 | C17 | C12 | H121 | 4.0° | 0.1° |
| C9 | C8 | C7 | C6 | 1.9° | 0.1° |
| C9 | C8 | C7 | H81 | 180.0° | 180.0° |
| C9 | C8 | C7 | C20 | 179.5° | 180.0° |
| O18 | C6 | C7 | C8 | 179.0° | 180.0° |
| O18 | C6 | C7 | C20 | 1.6° | 0.0° |
| O18 | C6 | C11 | H111 | 1.0° | 0.0° |
| C6 | C7 | C8 | C20 | 177.5° | 179.9° |
| C7 | C6 | C11 | H111 | 179.6° | 180.0° |
| C6 | C7 | C20 | H201 | 88.6° | 90.1° |
| C6 | C7 | C20 | H203 | 151.4° | 150.0° |
| C6 | C7 | C20 | H202 | 31.4° | 30.0° |
| C6 | C7 | C8 | H81 | 178.1° | 179.9° |
| C8 | C7 | C20 | H201 | 88.8° | 90.0° |
| C8 | C7 | C20 | H203 | 31.2° | 30.0° |
| C8 | C7 | C20 | H202 | 151.2° | 150.0° |
| C7 | C8 | C9 | H91 | 179.7° | 180.0° |
| C7 | C20 | H201 | H203 | 120.0° | 119.9° |
| C7 | C20 | H201 | H202 | 120.0° | 120.0° |
| C7 | C20 | H203 | H202 | 120.0° | 120.0° |
| C20 | C7 | C8 | H81 | 0.5° | 0.0° |
| H131 | C13 | C12 | H121 | 1.3° | 0.1° |
| H131 | C13 | C14 | H141 | 0.8° | 0.4° |
| H151 | C15 | C16 | H161 | 1.7° | 0.1° |
| H151 | C15 | C14 | H141 | 1.0° | 0.1° |
| H201 | C20 | H203 | H202 | 120.0° | 120.1° |
| H81 | C8 | C9 | H91 | 0.3° | 0.0° |
