QYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | sing | 1.47Å | 1.41Å | Aromatic |
| N2 | C2 | doub | 1.30Å | 1.31Å | |
| C4 | C1 | sing | 1.46Å | 1.39Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.35Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | N3 | C5 | 108.4° | 109.7° |
| N3 | N4 | C3 | 109.9° | 109.4° |
| N4 | N3 | H3 | 125.8° | 125.1° |
| N3 | C5 | C6 | 117.3° | 126.3° |
| N3 | C5 | C4 | 109.2° | 107.4° |
| C5 | N3 | H3 | 125.8° | 125.2° |
| C11 | C10 | C9 | 119.7° | 120.2° |
| C10 | C11 | C6 | 121.0° | 119.8° |
| C11 | C10 | H7 | 120.2° | 119.9° |
| C10 | C11 | H8 | 119.5° | 120.1° |
| C10 | C9 | C8 | 119.7° | 120.3° |
| C10 | C9 | H6 | 120.1° | 119.9° |
| C9 | C10 | H7 | 120.1° | 119.9° |
| N4 | C3 | N2 | 127.4° | 135.0° |
| N4 | C3 | C4 | 106.7° | 106.9° |
| C11 | C6 | C5 | 119.7° | 120.2° |
| C11 | C6 | C7 | 118.5° | 119.7° |
| C6 | C11 | H8 | 119.5° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C9 | C8 | H5 | 119.7° | 119.9° |
| C8 | C9 | H6 | 120.1° | 119.8° |
| C6 | C5 | C4 | 133.2° | 126.3° |
| C5 | C6 | C7 | 121.4° | 120.1° |
| C5 | C4 | C3 | 105.8° | 106.6° |
| C5 | C4 | C1 | 136.0° | 135.8° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C6 | C7 | H4 | 119.9° | 120.0° |
| N2 | C3 | C4 | 126.0° | 118.1° |
| C3 | N2 | C2 | 113.0° | 121.4° |
| C3 | C4 | C1 | 118.3° | 117.6° |
| N2 | C2 | N1 | 124.8° | 124.2° |
| N2 | C2 | H2 | 117.6° | 117.9° |
| C4 | C1 | N1 | 113.6° | 117.4° |
| C4 | C1 | O1 | 126.6° | 121.3° |
| C8 | C7 | H4 | 119.9° | 120.1° |
| C7 | C8 | H5 | 119.7° | 119.9° |
| C2 | N1 | C1 | 124.2° | 121.3° |
| C2 | N1 | H1 | 117.9° | 119.3° |
| N1 | C2 | H2 | 117.6° | 117.9° |
| N1 | C1 | O1 | 119.7° | 121.3° |
| C1 | N1 | H1 | 117.9° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | N3 | C5 | H3 | 180.0° | 179.7° |
| N4 | N3 | C5 | C6 | 176.9° | 179.9° |
| N4 | N3 | C5 | C4 | 1.6° | 0.1° |
| N3 | N4 | C3 | N2 | 179.7° | 180.0° |
| N3 | N4 | C3 | C4 | 0.4° | 0.3° |
| C5 | N3 | N4 | C3 | 1.2° | 0.3° |
| N3 | C5 | C6 | C11 | 0.5° | 135.2° |
| N3 | C5 | C6 | C4 | 173.8° | 180.0° |
| N3 | C5 | C6 | C7 | 173.3° | 45.0° |
| N3 | C5 | C4 | C3 | 1.4° | 0.1° |
| N3 | C5 | C4 | C1 | 177.9° | 179.3° |
| C11 | C10 | C9 | H7 | 180.0° | 179.3° |
| C10 | C11 | C6 | H8 | 180.0° | 179.4° |
| C11 | C10 | C9 | C8 | 2.3° | 0.4° |
| C10 | C11 | C6 | C5 | 175.5° | 179.7° |
| C10 | C11 | C6 | C7 | 2.5° | 0.5° |
| C11 | C10 | C9 | H6 | 177.7° | 179.7° |
| C9 | C10 | C11 | C6 | 0.8° | 0.6° |
| C10 | C9 | C8 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C10 | C9 | C8 | H5 | 179.6° | 179.9° |
| C9 | C10 | C11 | H8 | 179.2° | 179.9° |
| N4 | C3 | C4 | C5 | 0.6° | 0.3° |
| N4 | C3 | N2 | C4 | 179.2° | 179.6° |
| N4 | C3 | N2 | C2 | 178.7° | 179.9° |
| N4 | C3 | C4 | C1 | 178.8° | 179.7° |
| C3 | N4 | N3 | H3 | 178.7° | 180.0° |
| C11 | C6 | C5 | C7 | 172.8° | 179.8° |
| C11 | C6 | C5 | C4 | 173.3° | 44.8° |
| C11 | C6 | C7 | C8 | 4.3° | 0.2° |
| C11 | C6 | C7 | H4 | 175.7° | 179.8° |
| C6 | C11 | C10 | H7 | 179.2° | 180.0° |
| C9 | C8 | C7 | C6 | 2.9° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 177.1° | 180.0° |
| C8 | C9 | C10 | H7 | 177.7° | 179.8° |
| C6 | C5 | C4 | C3 | 175.6° | 179.9° |
| C6 | C5 | C4 | C1 | 3.7° | 0.6° |
| C5 | C6 | C7 | C8 | 177.1° | 180.0° |
| C6 | C5 | N3 | H3 | 3.1° | 0.3° |
| C5 | C6 | C7 | H4 | 2.9° | 0.0° |
| C5 | C6 | C11 | H8 | 4.5° | 0.2° |
| C4 | C5 | C6 | C7 | 0.5° | 135.0° |
| C5 | C4 | C3 | N2 | 178.7° | 180.0° |
| C5 | C4 | C3 | C1 | 179.4° | 179.4° |
| C5 | C4 | C1 | N1 | 179.4° | 179.8° |
| C5 | C4 | C1 | O1 | 0.0° | 0.6° |
| C4 | C5 | N3 | H3 | 178.4° | 179.8° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 177.1° | 179.9° |
| C7 | C6 | C11 | H8 | 177.5° | 179.9° |
| N2 | C3 | C4 | C1 | 1.9° | 0.6° |
| C3 | N2 | C2 | N1 | 0.8° | 0.0° |
| C3 | N2 | C2 | H2 | 179.2° | 180.0° |
| C4 | C3 | N2 | C2 | 2.1° | 0.3° |
| C3 | C4 | C1 | N1 | 0.2° | 0.6° |
| C3 | C4 | C1 | O1 | 179.2° | 179.8° |
| N2 | C2 | N1 | H2 | 180.0° | 180.0° |
| N2 | C2 | N1 | C1 | 0.8° | 0.0° |
| N2 | C2 | N1 | H1 | 179.3° | 180.0° |
| C4 | C1 | N1 | C2 | 1.0° | 0.3° |
| C4 | C1 | N1 | O1 | 179.4° | 179.6° |
| C4 | C1 | N1 | H1 | 179.0° | 179.6° |
| C7 | C8 | C9 | H6 | 179.5° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | O1 | 179.6° | 179.9° |
| C1 | N1 | C2 | H2 | 179.2° | 180.0° |
| O1 | C1 | N1 | H1 | 0.4° | 0.0° |
| H1 | N1 | C2 | H2 | 0.7° | 0.1° |
| H4 | C7 | C8 | H5 | 2.9° | 0.0° |
| H5 | C8 | C9 | H6 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 2.3° | 0.4° |
| H7 | C10 | C11 | H8 | 0.8° | 0.6° |
