HQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.21Å | 1.26Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.21Å | 1.25Å | |
| C4 | C5 | sing | 1.52Å | 1.54Å | |
| C5 | C6 | sing | 1.52Å | 1.54Å | |
| C5 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | C8 | sing | 1.51Å | 1.59Å | |
| C6 | O6 | doub | 1.21Å | 1.24Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | doub | 1.38Å | 1.46Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | O11 | sing | 1.36Å | 1.42Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| O11 | C14 | sing | 1.36Å | 1.43Å | |
| C14 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 124.5° | 122.0° |
| C2 | N1 | HN1 | 118.6° | 119.0° |
| N1 | C2 | O2 | 125.2° | 117.7° |
| N1 | C2 | N3 | 118.1° | 124.8° |
| C6 | N1 | HN1 | 116.9° | 119.0° |
| N1 | C6 | C5 | 116.0° | 117.5° |
| N1 | C6 | O6 | 123.7° | 121.2° |
| O2 | C2 | N3 | 115.2° | 117.6° |
| C2 | N3 | C4 | 122.3° | 122.0° |
| C2 | N3 | HN3 | 118.4° | 119.0° |
| C4 | N3 | HN3 | 119.4° | 119.0° |
| N3 | C4 | O4 | 112.4° | 121.3° |
| N3 | C4 | C5 | 118.1° | 117.5° |
| O4 | C4 | C5 | 122.3° | 121.2° |
| C4 | C5 | C6 | 112.8° | 116.2° |
| C4 | C5 | C7 | 110.9° | 108.1° |
| C4 | C5 | C8 | 97.4° | 108.1° |
| C6 | C5 | C7 | 108.7° | 108.1° |
| C6 | C5 | C8 | 107.5° | 108.0° |
| C5 | C6 | O6 | 117.6° | 121.2° |
| C7 | C5 | C8 | 119.2° | 108.0° |
| C5 | C7 | H71 | 110.9° | 109.4° |
| C5 | C7 | H72 | 111.7° | 109.5° |
| C5 | C7 | H73 | 111.7° | 109.4° |
| C5 | C8 | C9 | 121.2° | 119.9° |
| C5 | C8 | C13 | 121.2° | 120.0° |
| H71 | C7 | H72 | 111.6° | 109.5° |
| H71 | C7 | H73 | 111.7° | 109.5° |
| H72 | C7 | H73 | 98.7° | 109.5° |
| C9 | C8 | C13 | 117.5° | 120.1° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C8 | C9 | H9 | 121.5° | 120.0° |
| C8 | C13 | C12 | 121.5° | 120.1° |
| C8 | C13 | H13 | 119.6° | 120.0° |
| C10 | C9 | H9 | 118.3° | 119.9° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C9 | C10 | H10 | 119.3° | 120.0° |
| C11 | C10 | H10 | 118.9° | 120.0° |
| C10 | C11 | C12 | 118.9° | 119.9° |
| C10 | C11 | O11 | 119.6° | 120.1° |
| C12 | C11 | O11 | 121.4° | 120.1° |
| C11 | C12 | C13 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C11 | O11 | C14 | 117.4° | 106.8° |
| C13 | C12 | H12 | 119.3° | 120.0° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| O11 | C14 | C15 | 117.9° | 120.0° |
| O11 | C14 | C19 | 120.7° | 120.1° |
| C15 | C14 | C19 | 121.3° | 119.9° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C14 | C19 | C18 | 119.7° | 120.0° |
| C14 | C19 | H19 | 120.7° | 120.1° |
| C16 | C15 | H15 | 120.6° | 120.1° |
| C15 | C16 | C17 | 118.1° | 120.1° |
| C15 | C16 | H16 | 121.0° | 120.0° |
| C17 | C16 | H16 | 120.9° | 119.9° |
| C16 | C17 | C18 | 123.6° | 120.1° |
| C16 | C17 | H17 | 118.9° | 120.0° |
| C18 | C17 | H17 | 117.5° | 119.9° |
| C17 | C18 | C19 | 118.1° | 120.0° |
| C17 | C18 | H18 | 120.6° | 120.0° |
| C19 | C18 | H18 | 121.4° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 179.9° |
| N1 | C2 | O2 | N3 | 166.1° | 180.0° |
| N1 | C2 | N3 | C4 | 25.8° | 0.0° |
| N1 | C2 | N3 | HN3 | 154.2° | 180.0° |
| C2 | N1 | C6 | C5 | 19.1° | 0.0° |
| C2 | N1 | C6 | O6 | 179.7° | 180.0° |
| C6 | N1 | C2 | O2 | 172.3° | 180.0° |
| C6 | N1 | C2 | N3 | 6.6° | 0.1° |
| N1 | C6 | C5 | C4 | 25.6° | 0.0° |
| N1 | C6 | C5 | O6 | 161.8° | 180.0° |
| N1 | C6 | C5 | C7 | 149.0° | 121.7° |
| N1 | C6 | C5 | C8 | 80.6° | 121.6° |
| HN1 | N1 | C2 | O2 | 7.6° | 0.1° |
| HN1 | N1 | C2 | N3 | 173.3° | 180.0° |
| HN1 | N1 | C6 | C5 | 160.9° | 180.0° |
| HN1 | N1 | C6 | O6 | 0.3° | 0.1° |
| O2 | C2 | N3 | C4 | 167.1° | 180.0° |
| O2 | C2 | N3 | HN3 | 12.9° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 167.6° | 180.0° |
| C2 | N3 | C4 | C5 | 16.4° | 0.0° |
| N3 | C4 | O4 | C5 | 149.8° | 180.0° |
| N3 | C4 | C5 | C6 | 9.2° | 0.0° |
| N3 | C4 | C5 | C7 | 131.4° | 121.8° |
| N3 | C4 | C5 | C8 | 103.4° | 121.5° |
| HN3 | N3 | C4 | O4 | 12.3° | 0.0° |
| HN3 | N3 | C4 | C5 | 163.5° | 179.9° |
| O4 | C4 | C5 | C6 | 139.0° | 180.0° |
| O4 | C4 | C5 | C7 | 16.8° | 58.2° |
| O4 | C4 | C5 | C8 | 108.4° | 58.5° |
| C4 | C5 | C6 | C7 | 123.4° | 121.7° |
| C4 | C5 | C6 | C8 | 106.2° | 121.6° |
| C4 | C5 | C7 | C8 | 111.8° | 116.8° |
| C4 | C5 | C6 | O6 | 172.5° | 180.0° |
| C4 | C5 | C7 | H71 | 180.0° | 60.0° |
| C4 | C5 | C7 | H72 | 54.8° | 60.0° |
| C4 | C5 | C7 | H73 | 54.7° | 180.0° |
| C4 | C5 | C8 | C9 | 101.2° | 176.8° |
| C4 | C5 | C8 | C13 | 75.1° | 2.9° |
| C6 | C5 | C7 | C8 | 123.7° | 116.6° |
| C6 | C5 | C7 | H71 | 55.4° | 66.6° |
| C6 | C5 | C7 | H72 | 69.8° | 173.4° |
| C6 | C5 | C7 | H73 | 179.3° | 53.4° |
| C6 | C5 | C8 | C9 | 15.6° | 56.7° |
| C6 | C5 | C8 | C13 | 168.1° | 123.6° |
| C7 | C5 | C6 | O6 | 49.1° | 58.3° |
| C5 | C7 | H71 | H72 | 125.3° | 120.0° |
| C5 | C7 | H71 | H73 | 125.3° | 119.9° |
| C5 | C7 | H72 | H73 | 117.6° | 119.9° |
| C7 | C5 | C8 | C9 | 139.8° | 60.0° |
| C7 | C5 | C8 | C13 | 43.9° | 119.7° |
| C8 | C5 | C6 | O6 | 81.3° | 58.4° |
| C8 | C5 | C7 | H71 | 68.3° | 176.8° |
| C8 | C5 | C7 | H72 | 166.5° | 56.7° |
| C8 | C5 | C7 | H73 | 57.1° | 63.2° |
| C5 | C8 | C9 | C13 | 176.5° | 179.7° |
| C5 | C8 | C9 | C10 | 177.7° | 180.0° |
| C5 | C8 | C9 | H9 | 2.3° | 0.0° |
| C5 | C8 | C13 | C12 | 176.3° | 179.8° |
| C5 | C8 | C13 | H13 | 3.7° | 0.2° |
| H71 | C7 | H72 | H73 | 117.6° | 120.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.7° | 0.0° |
| C8 | C9 | C10 | H10 | 178.2° | 180.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.5° |
| C9 | C8 | C13 | H13 | 179.8° | 179.9° |
| C13 | C8 | C9 | C10 | 1.3° | 0.3° |
| C13 | C8 | C9 | H9 | 178.7° | 179.7° |
| C8 | C13 | C12 | C11 | 1.2° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.6° |
| C8 | C13 | C12 | H12 | 178.8° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C9 | C10 | C11 | O11 | 178.8° | 180.0° |
| H9 | C9 | C10 | C11 | 178.3° | 180.0° |
| H9 | C9 | C10 | H10 | 1.7° | 0.0° |
| C10 | C11 | C12 | O11 | 178.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C10 | C11 | O11 | C14 | 172.7° | 94.9° |
| H10 | C10 | C11 | C12 | 179.3° | 180.0° |
| H10 | C10 | C11 | O11 | 1.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C11 | C12 | C13 | H13 | 178.7° | 179.9° |
| C12 | C11 | O11 | C14 | 9.2° | 85.2° |
| O11 | C11 | C12 | C13 | 177.3° | 179.7° |
| O11 | C11 | C12 | H12 | 2.7° | 0.0° |
| C11 | O11 | C14 | C15 | 129.4° | 5.6° |
| C11 | O11 | C14 | C19 | 47.2° | 174.7° |
| H12 | C12 | C13 | H13 | 1.2° | 0.2° |
| O11 | C14 | C15 | C19 | 176.6° | 179.8° |
| O11 | C14 | C15 | C16 | 178.1° | 180.0° |
| O11 | C14 | C15 | H15 | 1.9° | 0.0° |
| O11 | C14 | C19 | C18 | 178.2° | 179.7° |
| O11 | C14 | C19 | H19 | 1.8° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 1.7° | 0.5° |
| C15 | C14 | C19 | H19 | 178.2° | 180.0° |
| C19 | C14 | C15 | C16 | 1.5° | 0.2° |
| C19 | C14 | C15 | H15 | 178.5° | 179.8° |
| C14 | C19 | C18 | C17 | 0.7° | 0.5° |
| C14 | C19 | C18 | H19 | 179.9° | 179.5° |
| C14 | C19 | C18 | H18 | 179.3° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C17 | H17 | 179.3° | 179.9° |
| H15 | C15 | C16 | C17 | 179.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.5° | 0.3° |
| C16 | C17 | C18 | H18 | 179.5° | 179.9° |
| H16 | C16 | C17 | C18 | 179.3° | 180.0° |
| H16 | C16 | C17 | H17 | 0.7° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.2° | 180.0° |
| H17 | C17 | C18 | C19 | 179.6° | 179.8° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| H18 | C18 | C19 | H19 | 0.7° | 0.1° |
