QQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C12 | sing | 1.53Å | 1.54Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | O4 | sing | 1.34Å | 1.25Å | |
| C18 | O3 | doub | 1.21Å | 1.25Å | |
| N1 | C4 | sing | 1.35Å | 1.31Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C3 | sing | 1.48Å | 1.39Å | |
| C3 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.54Å | |
| C10 | N2 | doub | 1.31Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.34Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C9 | doub | 1.42Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C13 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.39Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 110.9° | 109.5° |
| C7 | C8 | H81C | 109.5° | 109.4° |
| C7 | C8 | H82C | 109.5° | 109.5° |
| C7 | C8 | H83C | 109.5° | 109.5° |
| C8 | C7 | H71C | 109.0° | 109.5° |
| C8 | C7 | H72C | 108.7° | 109.5° |
| C7 | C6 | C5 | 109.9° | 109.5° |
| C6 | C7 | H71C | 109.0° | 109.5° |
| C6 | C7 | H72C | 108.7° | 109.5° |
| C7 | C6 | H61C | 109.3° | 109.5° |
| C7 | C6 | H62C | 109.2° | 109.5° |
| C6 | C5 | C12 | 111.4° | 109.5° |
| C6 | C5 | N1 | 111.0° | 109.5° |
| C5 | C6 | H61C | 109.4° | 109.5° |
| C5 | C6 | H62C | 109.2° | 109.4° |
| C6 | C5 | H5 | 107.8° | 109.4° |
| C12 | C5 | N1 | 111.4° | 109.5° |
| C5 | C12 | C18 | 114.9° | 109.5° |
| C12 | C5 | H5 | 107.3° | 109.5° |
| C5 | C12 | H121 | 107.7° | 109.4° |
| C5 | C12 | H122 | 106.4° | 109.4° |
| C5 | N1 | C4 | 121.1° | 124.6° |
| C5 | N1 | C2 | 129.8° | 124.6° |
| N1 | C5 | H5 | 107.8° | 109.5° |
| C12 | C18 | O4 | 117.2° | 120.0° |
| C12 | C18 | O3 | 116.9° | 120.0° |
| C18 | C12 | H121 | 107.7° | 109.5° |
| C18 | C12 | H122 | 106.4° | 109.5° |
| O4 | C18 | O3 | 125.9° | 119.9° |
| C18 | O4 | H4 | 109.5° | 117.1° |
| C4 | N1 | C2 | 109.1° | 110.8° |
| N1 | C4 | O1 | 124.6° | 125.7° |
| N1 | C4 | C3 | 109.0° | 108.7° |
| N1 | C2 | C1 | 109.6° | 108.5° |
| N1 | C2 | O2 | 125.7° | 125.8° |
| O1 | C4 | C3 | 126.4° | 125.7° |
| C4 | C3 | C10 | 132.2° | 134.7° |
| C4 | C3 | C1 | 107.2° | 105.9° |
| C10 | C3 | C1 | 120.6° | 119.5° |
| C3 | C10 | C14 | 120.6° | 119.4° |
| C3 | C10 | N2 | 119.2° | 121.2° |
| C3 | C1 | C9 | 120.1° | 118.2° |
| C3 | C1 | C2 | 105.1° | 106.2° |
| C14 | C10 | N2 | 120.2° | 119.4° |
| C10 | C14 | H141 | 109.5° | 109.5° |
| C10 | C14 | H142 | 109.4° | 109.4° |
| C10 | C14 | H143 | 109.4° | 109.5° |
| C10 | N2 | C11 | 120.9° | 122.2° |
| N2 | C11 | C15 | 119.0° | 120.8° |
| N2 | C11 | C9 | 119.8° | 120.2° |
| C15 | C11 | C9 | 121.2° | 119.0° |
| C11 | C15 | C17 | 119.9° | 119.8° |
| C11 | C15 | H15 | 120.0° | 120.1° |
| C11 | C9 | C13 | 118.9° | 119.5° |
| C11 | C9 | C1 | 119.4° | 118.6° |
| C15 | C17 | C16 | 119.1° | 121.1° |
| C17 | C15 | H15 | 120.1° | 120.1° |
| C15 | C17 | H17 | 120.5° | 119.5° |
| C17 | C16 | C13 | 121.0° | 120.9° |
| C16 | C17 | H17 | 120.4° | 119.4° |
| C17 | C16 | H16 | 119.5° | 119.6° |
| C16 | C13 | C9 | 119.9° | 119.7° |
| C13 | C16 | H16 | 119.5° | 119.5° |
| C16 | C13 | H13 | 120.0° | 120.1° |
| C13 | C9 | C1 | 121.7° | 121.8° |
| C9 | C13 | H13 | 120.0° | 120.2° |
| C9 | C1 | C2 | 134.8° | 135.6° |
| C1 | C2 | O2 | 124.7° | 125.8° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H71C | C7 | H72C | 110.6° | 109.4° |
| H61C | C6 | H62C | 109.8° | 109.4° |
| H121 | C12 | H122 | 113.8° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H71C | 120.0° | 120.0° |
| C8 | C7 | C6 | H72C | 119.4° | 120.0° |
| C8 | C7 | C6 | C5 | 178.5° | 180.0° |
| C7 | C8 | H81C | H82C | 120.0° | 120.0° |
| C7 | C8 | H81C | H83C | 120.0° | 120.0° |
| C7 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | C7 | H71C | H72C | 119.4° | 120.0° |
| C8 | C7 | C6 | H61C | 61.5° | 60.0° |
| C8 | C7 | C6 | H62C | 58.7° | 60.0° |
| C7 | C6 | C5 | H61C | 120.0° | 120.0° |
| C7 | C6 | C5 | H62C | 119.8° | 120.0° |
| C7 | C6 | C5 | C12 | 138.6° | 175.0° |
| C7 | C6 | C5 | N1 | 96.6° | 65.0° |
| C6 | C7 | C8 | H81C | 117.9° | 60.0° |
| C6 | C7 | C8 | H82C | 2.1° | 60.0° |
| C6 | C7 | C8 | H83C | 122.1° | 180.0° |
| C6 | C7 | H71C | H72C | 119.4° | 120.0° |
| C7 | C6 | H61C | H62C | 119.8° | 120.0° |
| C7 | C6 | C5 | H5 | 21.2° | 55.0° |
| C6 | C5 | C12 | N1 | 124.5° | 120.0° |
| C6 | C5 | C12 | H5 | 117.7° | 120.0° |
| C6 | C5 | N1 | H5 | 117.8° | 120.0° |
| C6 | C5 | C12 | C18 | 151.8° | 175.0° |
| C6 | C5 | N1 | C4 | 122.3° | 60.0° |
| C6 | C5 | N1 | C2 | 57.3° | 120.2° |
| C5 | C6 | C7 | H71C | 58.5° | 60.0° |
| C5 | C6 | C7 | H72C | 62.1° | 60.0° |
| C5 | C6 | H61C | H62C | 119.8° | 119.9° |
| C6 | C5 | C12 | H121 | 31.8° | 65.0° |
| C6 | C5 | C12 | H122 | 90.6° | 55.0° |
| C12 | C5 | N1 | H5 | 117.4° | 120.0° |
| C5 | C12 | C18 | H121 | 120.0° | 120.0° |
| C5 | C12 | C18 | H122 | 117.5° | 120.0° |
| C5 | C12 | C18 | O4 | 97.4° | 180.0° |
| C5 | C12 | C18 | O3 | 83.6° | 0.0° |
| C12 | C5 | N1 | C4 | 112.9° | 60.0° |
| C12 | C5 | N1 | C2 | 67.4° | 119.7° |
| C12 | C5 | C6 | H61C | 101.4° | 65.0° |
| C12 | C5 | C6 | H62C | 18.8° | 55.0° |
| C5 | C12 | H121 | H122 | 117.8° | 120.0° |
| N1 | C5 | C12 | C18 | 27.3° | 65.0° |
| C5 | N1 | C4 | C2 | 179.7° | 179.8° |
| C5 | N1 | C4 | O1 | 0.8° | 0.0° |
| C5 | N1 | C4 | C3 | 179.4° | 180.0° |
| C5 | N1 | C2 | C1 | 179.5° | 179.8° |
| C5 | N1 | C2 | O2 | 0.3° | 0.1° |
| N1 | C5 | C6 | H61C | 23.4° | 55.0° |
| N1 | C5 | C6 | H62C | 143.6° | 175.0° |
| N1 | C5 | C12 | H121 | 92.7° | 55.0° |
| N1 | C5 | C12 | H122 | 144.8° | 175.0° |
| C12 | C18 | O4 | O3 | 178.8° | 180.0° |
| C18 | C12 | C5 | H5 | 90.4° | 55.0° |
| C18 | C12 | H121 | H122 | 117.7° | 120.0° |
| C12 | C18 | O4 | H4 | 178.8° | 180.0° |
| O4 | C18 | C12 | H121 | 142.6° | 60.0° |
| O4 | C18 | C12 | H122 | 20.1° | 60.1° |
| O3 | C18 | C12 | H121 | 36.4° | 120.0° |
| O3 | C18 | C12 | H122 | 158.8° | 120.0° |
| O3 | C18 | O4 | H4 | 0.0° | 0.0° |
| N1 | C4 | O1 | C3 | 178.4° | 179.9° |
| N1 | C4 | C3 | C10 | 180.0° | 180.0° |
| N1 | C4 | C3 | C1 | 0.7° | 0.1° |
| C4 | N1 | C2 | C1 | 0.8° | 0.4° |
| C4 | N1 | C2 | O2 | 180.0° | 179.7° |
| C4 | N1 | C5 | H5 | 4.5° | 180.0° |
| C2 | N1 | C4 | O1 | 179.5° | 179.7° |
| C2 | N1 | C4 | C3 | 0.9° | 0.2° |
| N1 | C2 | C1 | C3 | 0.4° | 0.4° |
| N1 | C2 | C1 | C9 | 179.4° | 179.9° |
| N1 | C2 | C1 | O2 | 179.2° | 179.9° |
| C2 | N1 | C5 | H5 | 175.1° | 0.3° |
| O1 | C4 | C3 | C10 | 1.4° | 0.1° |
| O1 | C4 | C3 | C1 | 179.2° | 180.0° |
| C4 | C3 | C10 | C1 | 179.2° | 179.9° |
| C4 | C3 | C10 | C14 | 0.3° | 0.1° |
| C4 | C3 | C10 | N2 | 179.5° | 180.0° |
| C4 | C3 | C1 | C9 | 180.0° | 180.0° |
| C4 | C3 | C1 | C2 | 0.1° | 0.3° |
| C3 | C10 | C14 | N2 | 179.8° | 179.9° |
| C3 | C10 | N2 | C11 | 0.1° | 0.0° |
| C10 | C3 | C1 | C9 | 0.6° | 0.1° |
| C10 | C3 | C1 | C2 | 179.6° | 179.8° |
| C3 | C10 | C14 | H141 | 176.5° | 90.0° |
| C3 | C10 | C14 | H142 | 63.5° | 150.0° |
| C3 | C10 | C14 | H143 | 56.5° | 30.0° |
| C1 | C3 | C10 | C14 | 179.6° | 180.0° |
| C1 | C3 | C10 | N2 | 0.2° | 0.1° |
| C3 | C1 | C9 | C11 | 0.6° | 0.0° |
| C3 | C1 | C9 | C13 | 179.7° | 180.0° |
| C3 | C1 | C9 | C2 | 179.8° | 179.6° |
| C3 | C1 | C2 | O2 | 179.6° | 179.7° |
| C14 | C10 | N2 | C11 | 179.9° | 179.9° |
| C10 | C14 | H141 | H142 | 120.0° | 120.0° |
| C10 | C14 | H141 | H143 | 120.0° | 120.0° |
| C10 | C14 | H142 | H143 | 119.9° | 120.0° |
| C10 | N2 | C11 | C15 | 179.8° | 180.0° |
| C10 | N2 | C11 | C9 | 0.1° | 0.0° |
| N2 | C10 | C14 | H141 | 3.3° | 90.0° |
| N2 | C10 | C14 | H142 | 116.7° | 30.1° |
| N2 | C10 | C14 | H143 | 123.3° | 150.0° |
| N2 | C11 | C15 | C9 | 179.9° | 180.0° |
| N2 | C11 | C15 | C17 | 179.9° | 180.0° |
| N2 | C11 | C9 | C13 | 179.9° | 179.9° |
| N2 | C11 | C9 | C1 | 0.2° | 0.0° |
| N2 | C11 | C15 | H15 | 0.1° | 0.0° |
| C11 | C15 | C17 | H15 | 180.0° | 180.0° |
| C11 | C15 | C17 | C16 | 0.7° | 0.1° |
| C15 | C11 | C9 | C13 | 0.2° | 0.0° |
| C15 | C11 | C9 | C1 | 179.9° | 179.9° |
| C11 | C15 | C17 | H17 | 179.3° | 180.0° |
| C9 | C11 | C15 | C17 | 0.2° | 0.1° |
| C11 | C9 | C13 | C16 | 0.7° | 0.0° |
| C11 | C9 | C13 | C1 | 179.7° | 179.9° |
| C11 | C9 | C1 | C2 | 179.6° | 179.7° |
| C9 | C11 | C15 | H15 | 179.8° | 180.0° |
| C11 | C9 | C13 | H13 | 179.3° | 180.0° |
| C15 | C17 | C16 | H17 | 180.0° | 179.9° |
| C15 | C17 | C16 | C13 | 1.2° | 0.0° |
| C15 | C17 | C16 | H16 | 178.8° | 179.9° |
| C17 | C16 | C13 | H16 | 180.0° | 180.0° |
| C17 | C16 | C13 | C9 | 1.2° | 0.0° |
| C16 | C17 | C15 | H15 | 179.3° | 180.0° |
| C17 | C16 | C13 | H13 | 178.8° | 180.0° |
| C16 | C13 | C9 | H13 | 180.0° | 180.0° |
| C16 | C13 | C9 | C1 | 179.6° | 180.0° |
| C13 | C16 | C17 | H17 | 178.8° | 179.9° |
| C13 | C9 | C1 | C2 | 0.1° | 0.4° |
| C9 | C13 | C16 | H16 | 178.8° | 180.0° |
| C9 | C1 | C2 | O2 | 0.2° | 0.0° |
| C1 | C9 | C13 | H13 | 0.4° | 0.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.1° |
| H81C | C8 | C7 | H71C | 2.1° | 60.1° |
| H81C | C8 | C7 | H72C | 122.7° | 180.0° |
| H82C | C8 | C7 | H71C | 122.1° | NaN° |
| H82C | C8 | C7 | H72C | 117.3° | 60.1° |
| H83C | C8 | C7 | H71C | 117.9° | 60.0° |
| H83C | C8 | C7 | H72C | 2.7° | 60.0° |
| H71C | C7 | C6 | H61C | 178.5° | 180.0° |
| H71C | C7 | C6 | H62C | 61.3° | 60.0° |
| H72C | C7 | C6 | H61C | 57.9° | 60.0° |
| H72C | C7 | C6 | H62C | 178.1° | 180.0° |
| H61C | C6 | C5 | H5 | 141.2° | 175.0° |
| H62C | C6 | C5 | H5 | 98.6° | 65.1° |
| H5 | C5 | C12 | H121 | 149.5° | 175.0° |
| H5 | C5 | C12 | H122 | 27.1° | 65.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H15 | C15 | C17 | H17 | 0.7° | 0.1° |
| H17 | C17 | C16 | H16 | 1.2° | 0.0° |
| H16 | C16 | C13 | H13 | 1.2° | 0.1° |
