HQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| N | C3 | sing | 1.31Å | 1.32Å | Aromatic |
| C1 | C | doub | 1.41Å | 1.42Å | Aromatic |
| O | N1 | sing | 1.22Å | 1.22Å | |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| C | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | O1 | doub | 1.22Å | 1.22Å | |
| N1 | C8 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.34Å | |
| C10 | N3 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C2 | C1 | 124.2° | 122.7° |
| C2 | N | C3 | 117.5° | 123.6° |
| N | C2 | H2 | 117.9° | 118.7° |
| C2 | C1 | C | 119.5° | 118.5° |
| C2 | C1 | H1 | 120.2° | 120.7° |
| C1 | C2 | H2 | 117.9° | 118.6° |
| N | C3 | C4 | 124.3° | 119.7° |
| N | C3 | H3 | 117.9° | 120.2° |
| C1 | C | C4 | 117.2° | 117.6° |
| C1 | C | C8 | 124.9° | 121.9° |
| C | C1 | H1 | 120.3° | 120.8° |
| O | N1 | O1 | 123.3° | 120.0° |
| O | N1 | C8 | 118.4° | 120.0° |
| C3 | C4 | C | 117.3° | 118.0° |
| C3 | C4 | C5 | 123.0° | 121.8° |
| C4 | C3 | H3 | 117.8° | 120.1° |
| C4 | C | C8 | 117.9° | 120.5° |
| C | C4 | C5 | 119.7° | 120.2° |
| C | C8 | N1 | 119.5° | 120.3° |
| C | C8 | C7 | 122.0° | 119.3° |
| O1 | N1 | C8 | 118.3° | 120.0° |
| N1 | C8 | C7 | 118.5° | 120.3° |
| C4 | C5 | C6 | 123.4° | 119.2° |
| C4 | C5 | H4 | 118.3° | 120.4° |
| C8 | C7 | C6 | 118.8° | 120.2° |
| C8 | C7 | N2 | 119.4° | 121.7° |
| C5 | C6 | C7 | 118.2° | 120.5° |
| C5 | C6 | C11 | 127.7° | 121.7° |
| C6 | C5 | H4 | 118.3° | 120.4° |
| C6 | C7 | N2 | 121.8° | 118.1° |
| C7 | C6 | C11 | 114.1° | 117.7° |
| C7 | N2 | C9 | 116.6° | 120.1° |
| C6 | C11 | N4 | 124.8° | 118.3° |
| C6 | C11 | H8 | 117.6° | 120.8° |
| N2 | C9 | N4 | 126.8° | 123.4° |
| N2 | C9 | N3 | 116.6° | 118.3° |
| C11 | N4 | C9 | 115.9° | 122.3° |
| N4 | C11 | H8 | 117.6° | 120.8° |
| N4 | C9 | N3 | 116.6° | 118.3° |
| C9 | N3 | C10 | 123.4° | 120.0° |
| C9 | N3 | H9 | 105.9° | 120.0° |
| N3 | C10 | H5 | 109.5° | 109.4° |
| N3 | C10 | H6 | 109.4° | 109.5° |
| N3 | C10 | H7 | 109.4° | 109.4° |
| C10 | N3 | H9 | 105.9° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | C1 | H2 | 180.0° | 180.0° |
| N | C2 | C1 | C | 0.5° | 0.0° |
| C2 | N | C3 | C4 | 0.3° | 0.3° |
| N | C2 | C1 | H1 | 179.6° | 179.7° |
| C2 | N | C3 | H3 | 179.7° | 179.8° |
| C1 | C2 | N | C3 | 0.2° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C4 | 1.0° | 0.2° |
| C2 | C1 | C | C8 | 177.9° | 179.8° |
| N | C3 | C4 | H3 | 180.0° | 179.5° |
| N | C3 | C4 | C | 0.3° | 0.6° |
| N | C3 | C4 | C5 | 179.9° | 179.5° |
| C3 | N | C2 | H2 | 179.8° | 179.9° |
| C1 | C | C4 | C3 | 1.0° | 0.5° |
| C1 | C | C4 | C8 | 179.0° | 180.0° |
| C1 | C | C8 | N1 | 0.1° | 0.0° |
| C1 | C | C4 | C5 | 179.3° | 179.5° |
| C1 | C | C8 | C7 | 179.1° | 179.1° |
| C | C1 | C2 | H2 | 179.6° | 180.0° |
| O | N1 | C8 | C | 47.4° | 89.1° |
| O | N1 | O1 | C8 | 178.6° | 179.9° |
| O | N1 | C8 | C7 | 133.4° | 90.0° |
| C3 | C4 | C | C5 | 179.8° | 179.9° |
| C3 | C4 | C | C8 | 178.1° | 179.5° |
| C3 | C4 | C5 | C6 | 179.1° | 179.9° |
| C3 | C4 | C5 | H4 | 0.9° | 0.1° |
| C4 | C | C8 | N1 | 178.9° | 180.0° |
| C4 | C | C8 | C7 | 2.0° | 0.9° |
| C | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C | C1 | H1 | 179.0° | 180.0° |
| C | C4 | C3 | H3 | 179.7° | 180.0° |
| C | C4 | C5 | H4 | 179.4° | 180.0° |
| C | C8 | N1 | O1 | 133.9° | 91.0° |
| C | C8 | N1 | C7 | 179.1° | 179.1° |
| C8 | C | C4 | C5 | 1.7° | 0.4° |
| C | C8 | C7 | C6 | 1.2° | 0.9° |
| C | C8 | C7 | N2 | 179.4° | 179.6° |
| C8 | C | C1 | H1 | 2.1° | 0.1° |
| O1 | N1 | C8 | C7 | 45.3° | 89.9° |
| N1 | C8 | C7 | C6 | 179.7° | 180.0° |
| N1 | C8 | C7 | N2 | 0.3° | 0.5° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | C11 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 0.1° | 0.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.5° |
| C8 | C7 | C6 | N2 | 179.4° | 179.5° |
| C8 | C7 | C6 | C11 | 179.0° | 179.6° |
| C8 | C7 | N2 | C9 | 178.7° | 179.6° |
| C5 | C6 | C7 | C11 | 179.0° | 179.9° |
| C5 | C6 | C7 | N2 | 179.4° | 180.0° |
| C5 | C6 | C11 | N4 | 178.8° | 179.9° |
| C5 | C6 | C11 | H8 | 1.2° | 0.0° |
| C6 | C7 | N2 | C9 | 0.6° | 0.1° |
| C7 | C6 | C11 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 179.8° | 179.9° |
| C7 | C6 | C11 | H8 | 179.9° | 179.9° |
| N2 | C7 | C6 | C11 | 0.4° | 0.1° |
| C7 | N2 | C9 | N4 | 0.3° | 0.1° |
| C7 | N2 | C9 | N3 | 179.2° | 180.0° |
| C6 | C11 | N4 | H8 | 180.0° | 180.0° |
| C6 | C11 | N4 | C9 | 0.4° | 0.0° |
| C11 | C6 | C5 | H4 | 0.9° | 0.0° |
| N2 | C9 | N4 | C11 | 0.1° | 0.0° |
| N2 | C9 | N4 | N3 | 179.6° | 180.0° |
| N2 | C9 | N3 | C10 | 0.0° | 180.0° |
| N2 | C9 | N3 | H9 | 121.9° | 0.0° |
| C11 | N4 | C9 | N3 | 179.7° | 180.0° |
| N4 | C9 | N3 | C10 | 179.6° | 0.0° |
| C9 | N4 | C11 | H8 | 179.6° | 180.0° |
| N4 | C9 | N3 | H9 | 57.7° | 180.0° |
| C9 | N3 | C10 | H9 | 121.9° | 180.0° |
| C9 | N3 | C10 | H5 | 180.0° | 60.0° |
| C9 | N3 | C10 | H6 | 60.0° | 60.0° |
| C9 | N3 | C10 | H7 | 60.0° | 180.0° |
| N3 | C10 | H5 | H6 | 120.0° | 120.0° |
| N3 | C10 | H5 | H7 | 120.0° | 119.9° |
| N3 | C10 | H6 | H7 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H5 | C10 | N3 | H9 | 58.1° | 120.0° |
| H6 | C10 | N3 | H9 | 178.1° | 120.0° |
| H7 | C10 | N3 | H9 | 61.9° | 0.0° |
