QDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O3 | N3 | sing | 1.42Å | 1.25Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N10 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | O10 | sing | 1.42Å | 1.25Å | |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | BR1 | sing | 1.97Å | 111.14Å | |
| C1 | BR2 | sing | 1.97Å | 110.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 116.8° | 119.6° |
| C1 | C2 | C11 | 122.9° | 119.6° |
| C2 | C1 | H2 | 102.1° | 109.5° |
| C2 | C1 | H3 | 102.1° | 109.5° |
| C2 | C1 | BR2 | 137.6° | 109.5° |
| O3 | N3 | C2 | 120.3° | 120.2° |
| O3 | N3 | C4 | 119.7° | 120.1° |
| N3 | C2 | C11 | 120.3° | 120.8° |
| C2 | N3 | C4 | 120.0° | 119.7° |
| C2 | C11 | C12 | 122.7° | 119.6° |
| C2 | C11 | N10 | 119.6° | 120.8° |
| N3 | C4 | C5 | 120.1° | 121.1° |
| N3 | C4 | C9 | 119.9° | 119.5° |
| C12 | C11 | N10 | 117.7° | 119.6° |
| C11 | C12 | H5 | 107.7° | 109.5° |
| C11 | C12 | H6 | 107.7° | 109.5° |
| C11 | C12 | BR1 | 116.6° | 109.5° |
| C11 | N10 | C9 | 120.1° | 119.7° |
| C11 | N10 | O10 | 119.8° | 120.2° |
| C5 | C4 | C9 | 120.0° | 119.4° |
| C4 | C5 | C6 | 120.3° | 119.7° |
| C4 | C5 | H8 | 119.9° | 120.1° |
| C4 | C9 | N10 | 120.2° | 119.5° |
| C4 | C9 | C8 | 119.3° | 119.4° |
| C5 | C6 | C7 | 120.1° | 120.9° |
| C6 | C5 | H8 | 119.9° | 120.1° |
| C5 | C6 | H9 | 120.0° | 119.6° |
| C9 | N10 | O10 | 120.1° | 120.2° |
| N10 | C9 | C8 | 120.6° | 121.1° |
| C9 | C8 | C7 | 120.5° | 119.7° |
| C9 | C8 | H11 | 119.7° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.9° |
| C7 | C6 | H9 | 120.0° | 119.5° |
| C6 | C7 | H10 | 120.1° | 119.6° |
| C8 | C7 | H10 | 120.1° | 119.5° |
| C7 | C8 | H11 | 119.7° | 120.2° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | BR2 | 102.0° | 109.4° |
| H3 | C1 | BR2 | 102.0° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | BR1 | 107.7° | 109.5° |
| H6 | C12 | BR1 | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | O3 | 0.1° | 0.1° |
| C1 | C2 | N3 | C11 | 179.8° | 180.0° |
| C1 | C2 | N3 | C4 | 179.9° | 179.7° |
| C1 | C2 | C11 | C12 | 0.3° | 0.0° |
| C1 | C2 | C11 | N10 | 179.8° | 180.0° |
| C2 | C1 | H2 | H3 | 107.6° | 120.1° |
| C2 | C1 | H2 | BR2 | 144.9° | 120.0° |
| C2 | C1 | H3 | BR2 | 144.9° | 120.0° |
| O3 | N3 | C2 | C4 | 179.9° | 179.7° |
| O3 | N3 | C2 | C11 | 179.9° | 180.0° |
| O3 | N3 | C4 | C5 | 0.1° | 0.1° |
| O3 | N3 | C4 | C9 | 179.9° | 180.0° |
| N3 | C2 | C11 | C12 | 179.9° | 180.0° |
| N3 | C2 | C11 | N10 | 0.0° | 0.0° |
| C2 | N3 | C4 | C5 | 180.0° | 179.7° |
| C2 | N3 | C4 | C9 | 0.0° | 0.3° |
| N3 | C2 | C1 | H2 | 18.4° | 30.0° |
| N3 | C2 | C1 | H3 | 131.6° | 150.0° |
| N3 | C2 | C1 | BR2 | 105.0° | 90.0° |
| C11 | C2 | N3 | C4 | 0.0° | 0.3° |
| C2 | C11 | C12 | N10 | 179.8° | 180.0° |
| C2 | C11 | N10 | C9 | 0.0° | 0.2° |
| C2 | C11 | N10 | O10 | 179.9° | 180.0° |
| C11 | C2 | C1 | H2 | 161.4° | 150.0° |
| C11 | C2 | C1 | H3 | 48.2° | 30.0° |
| C2 | C11 | C12 | H5 | 75.1° | 150.0° |
| C2 | C11 | C12 | H6 | 166.9° | 30.0° |
| C2 | C11 | C12 | BR1 | 45.9° | 90.0° |
| C11 | C2 | C1 | BR2 | 75.2° | 90.0° |
| N3 | C4 | C5 | C9 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 179.9° | 179.9° |
| N3 | C4 | C9 | N10 | 0.0° | 0.1° |
| N3 | C4 | C9 | C8 | 179.9° | 180.0° |
| N3 | C4 | C5 | H8 | 0.1° | 0.0° |
| C12 | C11 | N10 | C9 | 179.8° | 179.8° |
| C12 | C11 | N10 | O10 | 0.0° | 0.0° |
| C11 | C12 | H5 | H6 | 116.8° | 120.0° |
| C11 | C12 | H5 | BR1 | 126.5° | 120.0° |
| C11 | C12 | H6 | BR1 | 126.4° | 120.0° |
| C11 | N10 | C9 | C4 | 0.1° | 0.2° |
| C11 | N10 | C9 | O10 | 179.9° | 179.8° |
| C11 | N10 | C9 | C8 | 179.9° | 179.7° |
| N10 | C11 | C12 | H5 | 105.1° | 30.0° |
| N10 | C11 | C12 | H6 | 12.9° | 150.0° |
| N10 | C11 | C12 | BR1 | 133.9° | 90.0° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C5 | C4 | C9 | N10 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | N10 | C8 | 180.0° | 179.9° |
| C4 | C9 | N10 | O10 | 179.9° | 179.9° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C4 | C5 | H8 | 179.9° | 180.0° |
| C4 | C9 | C8 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H10 | 179.9° | 179.9° |
| N10 | C9 | C8 | C7 | 179.9° | 179.9° |
| N10 | C9 | C8 | H11 | 0.1° | 0.0° |
| O10 | N10 | C9 | C8 | 0.1° | 0.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H11 | 180.0° | 179.9° |
| C9 | C8 | C7 | H10 | 179.9° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C8 | C7 | C6 | H9 | 179.9° | 179.9° |
| H2 | C1 | H3 | BR2 | 107.6° | 119.9° |
| H5 | C12 | H6 | BR1 | 116.7° | 120.0° |
| H8 | C5 | C6 | H9 | 0.0° | 0.0° |
| H9 | C6 | C7 | H10 | 0.1° | 0.1° |
| H10 | C7 | C8 | H11 | 0.1° | 0.1° |
