833
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| C5 | O9 | sing | 1.37Å | 1.37Å | |
| C6 | O7 | sing | 1.37Å | 1.39Å | |
| O7 | C8 | sing | 1.44Å | 1.45Å | |
| C8 | O9 | sing | 1.44Å | 1.43Å | |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N14 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.36Å | 1.33Å | Aromatic |
| C12 | N15 | sing | 1.39Å | 1.38Å | |
| N13 | N14 | sing | 1.40Å | 1.41Å | Aromatic |
| N13 | C16 | sing | 1.46Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N15 | HN1A | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.6° | 119.9° |
| C1 | C2 | C3 | 122.0° | 119.9° |
| C1 | C2 | C10 | 118.7° | 120.0° |
| C2 | C1 | H1 | 121.7° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | O7 | 130.9° | 131.4° |
| C6 | C1 | H1 | 121.7° | 120.1° |
| C3 | C2 | C10 | 119.3° | 120.1° |
| C2 | C3 | C4 | 121.4° | 120.1° |
| C2 | C3 | H3 | 119.3° | 119.9° |
| C2 | C10 | C11 | 124.2° | 125.9° |
| C2 | C10 | N14 | 126.5° | 125.9° |
| C3 | C4 | C5 | 117.4° | 120.2° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | H4 | 121.3° | 119.9° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C4 | C5 | O9 | 130.9° | 131.4° |
| C5 | C4 | H4 | 121.3° | 119.9° |
| C6 | C5 | O9 | 107.7° | 108.6° |
| C5 | C6 | O7 | 107.9° | 108.6° |
| C5 | O9 | C8 | 108.9° | 105.5° |
| C6 | O7 | C8 | 107.4° | 105.4° |
| O7 | C8 | O9 | 107.1° | 103.7° |
| O7 | C8 | H8 | 110.3° | 110.6° |
| O7 | C8 | H8A | 110.3° | 110.5° |
| O9 | C8 | H8 | 110.3° | 110.6° |
| O9 | C8 | H8A | 110.3° | 110.5° |
| C11 | C10 | N14 | 109.3° | 108.1° |
| C10 | C11 | C12 | 105.3° | 107.8° |
| C10 | C11 | H11 | 127.3° | 126.1° |
| C10 | N14 | N13 | 106.3° | 108.3° |
| C11 | C12 | N13 | 110.7° | 107.8° |
| C11 | C12 | N15 | 125.0° | 126.1° |
| C12 | C11 | H11 | 127.4° | 126.2° |
| N13 | C12 | N15 | 124.3° | 126.1° |
| C12 | N13 | N14 | 108.4° | 108.0° |
| C12 | N13 | C16 | 134.1° | 126.0° |
| C12 | N15 | HN15 | 109.5° | 120.0° |
| C12 | N15 | HN1A | 109.5° | 120.0° |
| N14 | N13 | C16 | 117.5° | 126.0° |
| N13 | C16 | H16 | 109.5° | 109.5° |
| N13 | C16 | H16A | 109.5° | 109.5° |
| N13 | C16 | H16B | 109.4° | 109.5° |
| H8 | C8 | H8A | 108.7° | 110.6° |
| HN15 | N15 | HN1A | 109.4° | 120.0° |
| H16 | C16 | H16A | 109.4° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C10 | 179.3° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | O7 | 179.0° | 180.0° |
| C1 | C2 | C10 | C11 | 160.2° | 179.9° |
| C1 | C2 | C10 | N14 | 17.5° | 0.3° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | C10 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | O7 | 178.4° | 180.0° |
| C1 | C6 | C5 | O9 | 179.5° | 179.9° |
| C1 | C6 | O7 | C8 | 174.6° | 162.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C10 | C11 | 19.2° | 0.0° |
| C3 | C2 | C10 | N14 | 163.2° | 179.6° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C10 | C2 | C3 | C4 | 179.0° | 180.0° |
| C2 | C10 | C11 | N14 | 178.0° | 179.7° |
| C2 | C10 | C11 | C12 | 179.2° | 180.0° |
| C2 | C10 | N14 | N13 | 179.1° | 179.9° |
| C10 | C2 | C1 | H1 | 0.5° | 0.3° |
| C10 | C2 | C3 | H3 | 1.0° | 0.0° |
| C2 | C10 | C11 | H11 | 0.8° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | O9 | 179.7° | 179.9° |
| C4 | C5 | C6 | O9 | 179.2° | 179.9° |
| C4 | C5 | C6 | O7 | 179.7° | 180.0° |
| C4 | C5 | O9 | C8 | 173.6° | 162.6° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | O7 | C8 | 7.2° | 17.3° |
| C6 | C5 | O9 | C8 | 5.6° | 17.4° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| O9 | C5 | C6 | O7 | 1.1° | 0.1° |
| C5 | O9 | C8 | O7 | 10.0° | 27.3° |
| O9 | C5 | C4 | H4 | 0.3° | 0.0° |
| C5 | O9 | C8 | H8 | 129.9° | 91.3° |
| C5 | O9 | C8 | H8A | 110.0° | 145.8° |
| C6 | O7 | C8 | O9 | 10.5° | 27.3° |
| O7 | C6 | C1 | H1 | 1.0° | 0.3° |
| C6 | O7 | C8 | H8 | 130.5° | 91.4° |
| C6 | O7 | C8 | H8A | 109.5° | 145.8° |
| O7 | C8 | O9 | H8 | 120.0° | 118.6° |
| O7 | C8 | O9 | H8A | 120.0° | 118.5° |
| O7 | C8 | H8 | H8A | 121.0° | 122.8° |
| O9 | C8 | H8 | H8A | 121.0° | 122.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.8° | 0.0° |
| C10 | C11 | C12 | N15 | 180.0° | 180.0° |
| C11 | C10 | N14 | N13 | 1.2° | 0.4° |
| N14 | C10 | C11 | C12 | 1.2° | 0.3° |
| C10 | N14 | N13 | C12 | 0.7° | 0.4° |
| C10 | N14 | N13 | C16 | 179.6° | 179.8° |
| N14 | C10 | C11 | H11 | 178.8° | 179.8° |
| C11 | C12 | N13 | N15 | 179.3° | 180.0° |
| C11 | C12 | N13 | N14 | 0.0° | 0.2° |
| C11 | C12 | N13 | C16 | 179.6° | 180.0° |
| C11 | C12 | N15 | HN15 | 180.0° | 0.0° |
| C11 | C12 | N15 | HN1A | 60.0° | 180.0° |
| C12 | N13 | N14 | C16 | 179.7° | 179.8° |
| N13 | C12 | C11 | H11 | 179.2° | 180.0° |
| N13 | C12 | N15 | HN15 | 0.8° | 180.0° |
| N13 | C12 | N15 | HN1A | 119.2° | 0.0° |
| C12 | N13 | C16 | H16 | 179.5° | 90.1° |
| C12 | N13 | C16 | H16A | 59.6° | 150.0° |
| C12 | N13 | C16 | H16B | 60.5° | 30.0° |
| N15 | C12 | N13 | N14 | 179.3° | 179.8° |
| N15 | C12 | N13 | C16 | 0.3° | 0.0° |
| N15 | C12 | C11 | H11 | 0.0° | 0.0° |
| C12 | N15 | HN15 | HN1A | 120.0° | 180.0° |
| N14 | N13 | C16 | H16 | 0.0° | 89.7° |
| N14 | N13 | C16 | H16A | 120.0° | 30.2° |
| N14 | N13 | C16 | H16B | 120.0° | 150.3° |
| N13 | C16 | H16 | H16A | 120.0° | 120.0° |
| N13 | C16 | H16 | H16B | 120.0° | 120.0° |
| N13 | C16 | H16A | H16B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
