761
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
| C3 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N20 | sing | 1.39Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.47Å | 1.46Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C17 | O18 | doub | 1.21Å | 1.19Å | |
| C17 | O19 | sing | 1.35Å | 1.33Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| N20 | C21 | sing | 1.35Å | 1.35Å | |
| N20 | H20 | sing | 0.97Å | 1.02Å | |
| C21 | O22 | doub | 1.21Å | 1.24Å | |
| C21 | C23 | sing | 1.49Å | 1.57Å | |
| C23 | O24 | doub | 1.21Å | 1.21Å | |
| C23 | O25 | sing | 1.35Å | 1.37Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 121.0° |
| C2 | C1 | H11 | 119.7° | 119.5° |
| C1 | C2 | C3 | 121.0° | 119.7° |
| C1 | C2 | H21 | 119.5° | 120.1° |
| C6 | C1 | H11 | 120.2° | 119.5° |
| C1 | C6 | C5 | 120.0° | 121.0° |
| C1 | C6 | H61 | 120.3° | 119.5° |
| C3 | C2 | H21 | 119.5° | 120.2° |
| C2 | C3 | C4 | 118.9° | 119.3° |
| C2 | C3 | C11 | 122.5° | 121.0° |
| C4 | C3 | C11 | 118.4° | 119.8° |
| C3 | C4 | C5 | 120.3° | 119.3° |
| C3 | C4 | C14 | 122.0° | 119.6° |
| C3 | C11 | C12 | 119.8° | 120.0° |
| C3 | C11 | H111 | 120.2° | 120.0° |
| C5 | C4 | C14 | 117.7° | 121.0° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C4 | C5 | H51 | 121.1° | 120.2° |
| C4 | C14 | C13 | 119.0° | 119.6° |
| C4 | C14 | H141 | 120.2° | 120.2° |
| C6 | C5 | H51 | 119.3° | 120.1° |
| C5 | C6 | H61 | 119.6° | 119.5° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.7° |
| C11 | C12 | N20 | 123.1° | 119.7° |
| C13 | C12 | N20 | 115.8° | 119.6° |
| C12 | C13 | C14 | 119.5° | 120.3° |
| C12 | C13 | C17 | 120.1° | 119.9° |
| C12 | N20 | C21 | 129.7° | 120.0° |
| C12 | N20 | H20 | 115.5° | 120.0° |
| C14 | C13 | C17 | 120.0° | 119.8° |
| C13 | C14 | H141 | 120.9° | 120.2° |
| C13 | C17 | O18 | 122.8° | 120.0° |
| C13 | C17 | O19 | 113.0° | 120.0° |
| O18 | C17 | O19 | 124.2° | 120.0° |
| C17 | O19 | H19 | 113.0° | 120.1° |
| C21 | N20 | H20 | 114.8° | 120.0° |
| N20 | C21 | O22 | 124.1° | 120.0° |
| N20 | C21 | C23 | 116.6° | 120.0° |
| O22 | C21 | C23 | 119.3° | 120.0° |
| C21 | C23 | O24 | 122.0° | 120.0° |
| C21 | C23 | O25 | 115.8° | 120.0° |
| O24 | C23 | O25 | 122.1° | 120.0° |
| C23 | O25 | H25 | 115.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | C11 | 176.5° | 180.0° |
| C2 | C1 | C6 | C5 | 2.5° | 0.1° |
| C2 | C1 | C6 | H61 | 177.5° | 179.9° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C6 | C1 | C2 | H21 | 178.3° | 179.9° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C5 | H61 | 180.0° | 180.0° |
| C1 | C6 | C5 | H51 | 178.1° | 179.9° |
| H11 | C1 | C2 | C3 | 178.2° | 179.9° |
| H11 | C1 | C2 | H21 | 1.8° | 0.0° |
| H11 | C1 | C6 | C5 | 177.5° | 180.0° |
| H11 | C1 | C6 | H61 | 2.5° | 0.0° |
| C2 | C3 | C4 | C11 | 176.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C14 | 177.3° | 180.0° |
| C2 | C3 | C11 | C12 | 179.9° | 180.0° |
| C2 | C3 | C11 | H111 | 0.1° | 0.1° |
| H21 | C2 | C3 | C4 | 179.6° | 179.9° |
| H21 | C2 | C3 | C11 | 3.5° | 0.1° |
| C3 | C4 | C5 | C14 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | H51 | 179.5° | 180.0° |
| C4 | C3 | C11 | C12 | 3.8° | 0.0° |
| C4 | C3 | C11 | H111 | 176.2° | 180.0° |
| C3 | C4 | C14 | C13 | 4.8° | 0.3° |
| C3 | C4 | C14 | H141 | 175.2° | 179.9° |
| C11 | C3 | C4 | C5 | 176.0° | 180.0° |
| C11 | C3 | C4 | C14 | 6.5° | 0.0° |
| C3 | C11 | C12 | H111 | 180.0° | 180.0° |
| C3 | C11 | C12 | C13 | 0.3° | 0.3° |
| C3 | C11 | C12 | N20 | 176.1° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C4 | C5 | C6 | H61 | 178.1° | 179.9° |
| C5 | C4 | C14 | C13 | 177.6° | 179.6° |
| C5 | C4 | C14 | H141 | 2.3° | 0.0° |
| C14 | C4 | C5 | C6 | 178.2° | 180.0° |
| C14 | C4 | C5 | H51 | 1.9° | 0.0° |
| C4 | C14 | C13 | C12 | 0.6° | 0.7° |
| C4 | C14 | C13 | H141 | 179.9° | 179.6° |
| C4 | C14 | C13 | C17 | 173.1° | 180.0° |
| H51 | C5 | C6 | H61 | 1.9° | 0.1° |
| C11 | C12 | C13 | N20 | 176.6° | 179.7° |
| C11 | C12 | C13 | C14 | 1.9° | 0.7° |
| C11 | C12 | C13 | C17 | 170.6° | 180.0° |
| C11 | C12 | N20 | C21 | 15.3° | 25.7° |
| C11 | C12 | N20 | H20 | 164.7° | 154.3° |
| H111 | C11 | C12 | C13 | 179.8° | 179.7° |
| H111 | C11 | C12 | N20 | 3.9° | 0.0° |
| C12 | C13 | C14 | C17 | 172.5° | 179.4° |
| C12 | C13 | C14 | H141 | 179.5° | 179.7° |
| C12 | C13 | C17 | O18 | 29.2° | 4.3° |
| C12 | C13 | C17 | O19 | 149.7° | 175.6° |
| C13 | C12 | N20 | C21 | 161.2° | 154.0° |
| C13 | C12 | N20 | H20 | 18.8° | 26.0° |
| N20 | C12 | C13 | C14 | 174.7° | 179.7° |
| N20 | C12 | C13 | C17 | 12.8° | 0.3° |
| C12 | N20 | C21 | H20 | 180.0° | 179.9° |
| C12 | N20 | C21 | O22 | 16.8° | 6.1° |
| C12 | N20 | C21 | C23 | 164.4° | 174.0° |
| C14 | C13 | C17 | O18 | 158.4° | 175.0° |
| C14 | C13 | C17 | O19 | 22.8° | 5.0° |
| C17 | C13 | C14 | H141 | 7.0° | 0.4° |
| C13 | C17 | O18 | O19 | 178.7° | 180.0° |
| C13 | C17 | O19 | H19 | 180.0° | 180.0° |
| O18 | C17 | O19 | H19 | 1.2° | 0.0° |
| N20 | C21 | O22 | C23 | 178.8° | 179.9° |
| N20 | C21 | C23 | O24 | 66.8° | 0.1° |
| N20 | C21 | C23 | O25 | 117.5° | 180.0° |
| H20 | N20 | C21 | O22 | 163.2° | 174.0° |
| H20 | N20 | C21 | C23 | 15.6° | 5.9° |
| O22 | C21 | C23 | O24 | 112.2° | 180.0° |
| O22 | C21 | C23 | O25 | 63.6° | 0.1° |
| C21 | C23 | O24 | O25 | 175.5° | 179.9° |
| C21 | C23 | O25 | H25 | 180.0° | 179.9° |
| O24 | C23 | O25 | H25 | 4.3° | 0.0° |
