QC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.33Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C15 | sing | 1.48Å | 1.36Å | |
| C11 | N10 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N14 | N10 | sing | 1.40Å | 1.38Å | Aromatic |
| N10 | C3 | sing | 1.40Å | 1.33Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | O21 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.42Å | Aromatic |
| O8 | C7 | doub | 1.21Å | 1.24Å | |
| N4 | C5 | doub | 1.32Å | 1.29Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.40Å | |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | O9 | sing | 1.35Å | 1.25Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| O9 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| O21 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 123.5° | 120.0° |
| C16 | C17 | C18 | 118.3° | 120.2° |
| C16 | C17 | H10 | 120.9° | 119.9° |
| C17 | C16 | H11 | 118.2° | 120.0° |
| C16 | C15 | C11 | 121.9° | 120.1° |
| C16 | C15 | C20 | 116.9° | 119.8° |
| C15 | C16 | H11 | 118.3° | 120.0° |
| C17 | C18 | C19 | 118.1° | 120.2° |
| C17 | C18 | H9 | 121.0° | 119.9° |
| C18 | C17 | H10 | 120.8° | 119.9° |
| C13 | C12 | C11 | 108.6° | 107.8° |
| C12 | C13 | N14 | 109.1° | 108.7° |
| C12 | C13 | H5 | 125.5° | 125.7° |
| C13 | C12 | H6 | 125.7° | 126.1° |
| C12 | C11 | C15 | 124.7° | 126.4° |
| C12 | C11 | N10 | 107.1° | 107.3° |
| C11 | C12 | H6 | 125.7° | 126.1° |
| C13 | N14 | N10 | 106.6° | 108.5° |
| N14 | C13 | H5 | 125.4° | 125.6° |
| C15 | C11 | N10 | 128.2° | 126.4° |
| C11 | C15 | C20 | 121.2° | 120.1° |
| C11 | N10 | N14 | 108.5° | 107.7° |
| C11 | N10 | C3 | 132.9° | 126.2° |
| C15 | C20 | C19 | 119.6° | 119.8° |
| C15 | C20 | H7 | 120.2° | 120.1° |
| C18 | C19 | C20 | 123.6° | 120.1° |
| C18 | C19 | O21 | 117.3° | 120.0° |
| C19 | C18 | H9 | 120.9° | 119.9° |
| N14 | N10 | C3 | 118.2° | 126.1° |
| N10 | C3 | C2 | 123.3° | 119.6° |
| N10 | C3 | N4 | 116.6° | 119.6° |
| C20 | C19 | O21 | 119.2° | 120.0° |
| C19 | C20 | H7 | 120.2° | 120.1° |
| C19 | O21 | H8 | 109.5° | 114.1° |
| C3 | C2 | C1 | 120.4° | 118.9° |
| C2 | C3 | N4 | 118.0° | 120.8° |
| C3 | C2 | H2 | 119.8° | 120.5° |
| C2 | C1 | C7 | 123.1° | 120.9° |
| C2 | C1 | C6 | 117.5° | 118.2° |
| C1 | C2 | H2 | 119.8° | 120.5° |
| C3 | N4 | C5 | 120.3° | 122.0° |
| O8 | C7 | C1 | 120.7° | 120.0° |
| O8 | C7 | O9 | 117.7° | 120.0° |
| N4 | C5 | C6 | 121.6° | 121.0° |
| N4 | C5 | H4 | 119.2° | 119.5° |
| C7 | C1 | C6 | 119.3° | 120.9° |
| C1 | C7 | O9 | 121.5° | 120.0° |
| C1 | C6 | C5 | 121.7° | 119.1° |
| C1 | C6 | H3 | 119.1° | 120.4° |
| C7 | O9 | H1 | 109.5° | 117.0° |
| C5 | C6 | H3 | 119.1° | 120.5° |
| C6 | C5 | H4 | 119.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H11 | 180.0° | 179.5° |
| C16 | C17 | C18 | H10 | 180.0° | 179.8° |
| C17 | C16 | C15 | C11 | 178.2° | 179.8° |
| C17 | C16 | C15 | C20 | 1.4° | 0.5° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C16 | C17 | C18 | H9 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.2° | 0.5° |
| C16 | C15 | C11 | C12 | 59.4° | 149.6° |
| C16 | C15 | C11 | C20 | 176.7° | 179.7° |
| C16 | C15 | C11 | N10 | 119.5° | 30.8° |
| C16 | C15 | C20 | C19 | 2.4° | 0.2° |
| C16 | C15 | C20 | H7 | 177.6° | 179.7° |
| C15 | C16 | C17 | H10 | 179.7° | 179.7° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.4° | 0.0° |
| C17 | C18 | C19 | O21 | 178.8° | 180.0° |
| C18 | C17 | C16 | H11 | 179.7° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 179.8° |
| C12 | C13 | N14 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | C15 | 179.0° | 180.0° |
| C13 | C12 | C11 | N10 | 0.1° | 0.4° |
| C12 | C13 | N14 | N10 | 0.4° | 0.1° |
| C11 | C12 | C13 | N14 | 0.2° | 0.2° |
| C12 | C11 | C15 | N10 | 178.9° | 179.6° |
| C12 | C11 | C15 | C20 | 123.9° | 30.1° |
| C12 | C11 | N10 | N14 | 0.3° | 0.4° |
| C12 | C11 | N10 | C3 | 173.2° | 179.9° |
| C11 | C12 | C13 | H5 | 179.8° | 179.7° |
| C13 | N14 | N10 | C11 | 0.5° | 0.3° |
| C13 | N14 | N10 | C3 | 174.6° | 180.0° |
| N14 | C13 | C12 | H6 | 179.8° | 180.0° |
| C15 | C11 | N10 | N14 | 178.7° | 179.9° |
| C15 | C11 | N10 | C3 | 5.8° | 0.2° |
| C11 | C15 | C20 | C19 | 179.3° | 180.0° |
| C15 | C11 | C12 | H6 | 1.0° | 0.1° |
| C11 | C15 | C20 | H7 | 0.7° | 0.0° |
| C11 | C15 | C16 | H11 | 1.8° | 0.3° |
| N10 | C11 | C15 | C20 | 57.2° | 149.5° |
| C11 | N10 | N14 | C3 | 174.1° | 179.7° |
| C11 | N10 | C3 | C2 | 30.0° | 151.6° |
| C11 | N10 | C3 | N4 | 166.7° | 28.4° |
| N10 | C11 | C12 | H6 | 179.9° | 179.8° |
| C15 | C20 | C19 | C18 | 2.6° | 0.0° |
| C15 | C20 | C19 | H7 | 180.0° | 180.0° |
| C15 | C20 | C19 | O21 | 177.6° | 179.9° |
| C20 | C15 | C16 | H11 | 178.6° | 180.0° |
| C18 | C19 | C20 | O21 | 179.8° | 179.9° |
| C18 | C19 | C20 | H7 | 177.4° | 179.9° |
| C18 | C19 | O21 | H8 | 180.0° | 90.0° |
| C19 | C18 | C17 | H10 | 179.8° | 179.9° |
| N14 | N10 | C3 | C2 | 142.4° | 28.1° |
| N14 | N10 | C3 | N4 | 20.9° | 152.0° |
| N10 | N14 | C13 | H5 | 179.6° | 180.0° |
| N10 | C3 | C2 | N4 | 163.1° | 180.0° |
| N10 | C3 | C2 | C1 | 170.3° | 180.0° |
| N10 | C3 | N4 | C5 | 171.8° | 179.7° |
| N10 | C3 | C2 | H2 | 9.6° | 0.0° |
| C20 | C19 | O21 | H8 | 0.2° | 90.0° |
| C20 | C19 | C18 | H9 | 178.6° | 180.0° |
| O21 | C19 | C20 | H7 | 2.4° | 0.0° |
| O21 | C19 | C18 | H9 | 1.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 7.7° | 0.2° |
| C3 | C2 | C1 | C7 | 173.3° | 180.0° |
| C3 | C2 | C1 | C6 | 3.4° | 0.2° |
| C1 | C2 | C3 | N4 | 7.3° | 0.0° |
| C2 | C1 | C7 | O8 | 3.8° | 0.2° |
| C2 | C1 | C7 | C6 | 176.6° | 179.8° |
| C2 | C1 | C7 | O9 | 173.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C2 | C1 | C6 | H3 | 179.6° | 179.7° |
| C3 | N4 | C5 | C6 | 4.1° | 0.3° |
| N4 | C3 | C2 | H2 | 172.7° | 180.0° |
| C3 | N4 | C5 | H4 | 175.9° | 179.7° |
| O8 | C7 | C1 | O9 | 177.0° | 179.8° |
| O8 | C7 | C1 | C6 | 172.9° | 180.0° |
| O8 | C7 | O9 | H1 | 0.0° | 0.0° |
| N4 | C5 | C6 | C1 | 0.0° | 0.0° |
| N4 | C5 | C6 | H4 | 180.0° | 180.0° |
| N4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C7 | C1 | C6 | C5 | 177.2° | 180.0° |
| C1 | C7 | O9 | H1 | 177.1° | 179.7° |
| C7 | C1 | C2 | H2 | 6.8° | 0.0° |
| C7 | C1 | C6 | H3 | 2.8° | 0.1° |
| C6 | C1 | C7 | O9 | 10.2° | 0.2° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 176.6° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| H3 | C6 | C5 | H4 | 0.0° | 0.0° |
| H5 | C13 | C12 | H6 | 0.2° | 0.1° |
| H9 | C18 | C17 | H10 | 0.2° | 0.0° |
| H10 | C17 | C16 | H11 | 0.3° | 0.2° |
