HTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.58Å | |
| C1 | C7 | sing | 1.55Å | 1.56Å | |
| C1 | N8 | sing | 1.49Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.57Å | 1.59Å | |
| C3 | O10 | sing | 1.45Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.54Å | 1.59Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.55Å | 1.56Å | |
| C5 | N8 | sing | 1.49Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| N8 | C9 | sing | 1.47Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.11Å | |
| O10 | C11 | sing | 1.34Å | 1.41Å | |
| C11 | O12 | doub | 1.21Å | 1.24Å | |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C13 | O20 | sing | 1.43Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 113.9° | 107.8° |
| C2 | C1 | N8 | 107.0° | 107.8° |
| C2 | C1 | H11 | 106.5° | 112.1° |
| C1 | C2 | C3 | 114.1° | 108.9° |
| C1 | C2 | H21 | 110.5° | 109.5° |
| C1 | C2 | H22 | 110.5° | 109.5° |
| C7 | C1 | N8 | 103.8° | 104.2° |
| C7 | C1 | H11 | 109.6° | 112.2° |
| C1 | C7 | C6 | 104.8° | 104.8° |
| C1 | C7 | H71 | 114.0° | 110.4° |
| C1 | C7 | H72 | 114.0° | 110.4° |
| N8 | C1 | H11 | 116.2° | 112.2° |
| C1 | N8 | C5 | 103.7° | 103.5° |
| C1 | N8 | C9 | 113.9° | 106.7° |
| C3 | C2 | H21 | 110.5° | 109.6° |
| C3 | C2 | H22 | 110.5° | 109.6° |
| C2 | C3 | C4 | 113.6° | 109.2° |
| C2 | C3 | O10 | 110.2° | 109.4° |
| C2 | C3 | H31 | 106.9° | 109.4° |
| H21 | C2 | H22 | 99.7° | 109.6° |
| C4 | C3 | O10 | 111.9° | 109.6° |
| C4 | C3 | H31 | 105.0° | 109.8° |
| C3 | C4 | C5 | 113.9° | 108.1° |
| C3 | C4 | H41 | 110.6° | 109.6° |
| C3 | C4 | H42 | 110.6° | 109.6° |
| O10 | C3 | H31 | 108.9° | 109.4° |
| C3 | O10 | C11 | 126.4° | 120.0° |
| C5 | C4 | H41 | 110.6° | 110.1° |
| C5 | C4 | H42 | 110.6° | 109.7° |
| C4 | C5 | C6 | 112.9° | 108.3° |
| C4 | C5 | N8 | 107.9° | 107.3° |
| C4 | C5 | H51 | 106.6° | 112.1° |
| H41 | C4 | H42 | 99.7° | 109.7° |
| C6 | C5 | N8 | 103.8° | 104.3° |
| C6 | C5 | H51 | 110.5° | 112.2° |
| C5 | C6 | C7 | 104.1° | 104.8° |
| C5 | C6 | H61 | 114.3° | 110.4° |
| C5 | C6 | H62 | 114.2° | 110.3° |
| N8 | C5 | H51 | 115.4° | 112.3° |
| C5 | N8 | C9 | 115.5° | 106.7° |
| C7 | C6 | H61 | 114.2° | 110.4° |
| C7 | C6 | H62 | 114.2° | 110.3° |
| C6 | C7 | H71 | 113.9° | 110.3° |
| C6 | C7 | H72 | 114.0° | 110.4° |
| H61 | C6 | H62 | 96.3° | 110.4° |
| H71 | C7 | H72 | 96.5° | 110.4° |
| N8 | C9 | H91 | 110.6° | 109.5° |
| N8 | C9 | H92 | 113.9° | 109.5° |
| N8 | C9 | H93 | 110.6° | 109.5° |
| H91 | C9 | H92 | 110.6° | 109.4° |
| H91 | C9 | H93 | 99.7° | 109.4° |
| H92 | C9 | H93 | 110.5° | 109.4° |
| O10 | C11 | O12 | 127.4° | 120.0° |
| O10 | C11 | C13 | 110.1° | 120.0° |
| O12 | C11 | C13 | 122.5° | 120.0° |
| C11 | C13 | C14 | 111.9° | 109.5° |
| C11 | C13 | O20 | 109.2° | 109.5° |
| C11 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | O20 | 111.6° | 109.4° |
| C14 | C13 | H131 | 106.2° | 109.5° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | C16 | 121.4° | 120.0° |
| O20 | C13 | H131 | 109.1° | 109.4° |
| C13 | O20 | H201 | 109.1° | 106.8° |
| C15 | C14 | C16 | 118.4° | 120.0° |
| C14 | C15 | C17 | 120.4° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C14 | C16 | C18 | 121.0° | 120.0° |
| C14 | C16 | H161 | 119.9° | 120.0° |
| C17 | C15 | H151 | 119.7° | 120.0° |
| C15 | C17 | C19 | 120.4° | 120.0° |
| C15 | C17 | H171 | 120.1° | 120.0° |
| C18 | C16 | H161 | 119.2° | 120.0° |
| C16 | C18 | C19 | 119.9° | 120.0° |
| C16 | C18 | H181 | 120.3° | 120.0° |
| C19 | C17 | H171 | 119.5° | 120.0° |
| C17 | C19 | C18 | 119.9° | 120.0° |
| C17 | C19 | H191 | 120.2° | 120.0° |
| C19 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | N8 | 116.0° | 114.4° |
| C2 | C1 | C7 | H11 | 119.2° | 124.0° |
| C2 | C1 | N8 | H11 | 118.8° | 124.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.8° |
| C1 | C2 | C3 | H22 | 125.3° | 119.8° |
| C1 | C2 | H21 | H22 | 116.4° | 120.2° |
| C1 | C2 | C3 | C4 | 28.2° | 53.9° |
| C1 | C2 | C3 | O10 | 154.6° | 66.1° |
| C1 | C2 | C3 | H31 | 87.3° | 174.1° |
| C2 | C1 | N8 | C5 | 77.8° | 72.7° |
| C2 | C1 | C7 | C6 | 90.6° | 89.1° |
| C2 | C1 | C7 | H71 | 34.7° | 29.6° |
| C2 | C1 | C7 | H72 | 144.1° | 152.0° |
| C2 | C1 | N8 | C9 | 155.9° | 174.9° |
| C7 | C1 | N8 | H11 | 120.4° | 121.7° |
| C7 | C1 | C2 | C3 | 60.5° | 47.6° |
| C7 | C1 | C2 | H21 | 174.3° | 72.2° |
| C7 | C1 | C2 | H22 | 64.8° | 167.5° |
| C1 | C7 | C6 | C5 | 0.8° | 0.0° |
| C7 | C1 | N8 | C5 | 42.9° | 41.6° |
| C1 | C7 | C6 | H71 | 125.2° | 118.8° |
| C1 | C7 | C6 | H72 | 125.3° | 118.9° |
| C1 | C7 | C6 | H61 | 124.4° | 118.9° |
| C1 | C7 | C6 | H62 | 126.1° | 118.8° |
| C1 | C7 | H71 | H72 | 119.9° | 122.3° |
| C7 | C1 | N8 | C9 | 83.4° | 70.7° |
| N8 | C1 | C2 | C3 | 53.6° | 64.3° |
| N8 | C1 | C2 | H21 | 71.7° | 175.8° |
| N8 | C1 | C2 | H22 | 178.9° | 55.5° |
| C1 | N8 | C5 | C4 | 76.4° | 73.2° |
| C1 | N8 | C5 | C6 | 43.7° | 41.6° |
| C1 | N8 | C5 | C9 | 125.3° | 112.4° |
| C1 | N8 | C5 | H51 | 164.6° | 163.3° |
| N8 | C1 | C7 | C6 | 25.4° | 25.2° |
| N8 | C1 | C7 | H71 | 150.6° | 144.0° |
| N8 | C1 | C7 | H72 | 99.9° | 93.7° |
| C1 | N8 | C9 | H91 | 54.7° | 170.1° |
| C1 | N8 | C9 | H92 | 180.0° | 69.9° |
| C1 | N8 | C9 | H93 | 54.8° | 50.1° |
| H11 | C1 | C2 | C3 | 178.5° | 171.6° |
| H11 | C1 | C2 | H21 | 53.3° | 51.8° |
| H11 | C1 | C2 | H22 | 56.2° | 68.5° |
| H11 | C1 | N8 | C5 | 163.4° | 163.3° |
| H11 | C1 | C7 | C6 | 150.2° | 146.9° |
| H11 | C1 | C7 | H71 | 84.6° | 94.3° |
| H11 | C1 | C7 | H72 | 24.9° | 28.0° |
| H11 | C1 | N8 | C9 | 37.0° | 50.9° |
| C3 | C2 | H21 | H22 | 116.4° | 120.4° |
| C2 | C3 | C4 | O10 | 125.5° | 119.8° |
| C2 | C3 | C4 | H31 | 116.5° | 119.9° |
| C2 | C3 | O10 | H31 | 117.0° | 119.9° |
| C2 | C3 | C4 | C5 | 26.6° | 54.2° |
| C2 | C3 | C4 | H41 | 98.7° | 65.8° |
| C2 | C3 | C4 | H42 | 151.9° | 173.8° |
| C2 | C3 | O10 | C11 | 65.5° | 150.0° |
| H21 | C2 | C3 | C4 | 97.1° | 173.7° |
| H21 | C2 | C3 | O10 | 29.3° | 53.8° |
| H21 | C2 | C3 | H31 | 147.5° | 66.1° |
| H22 | C2 | C3 | C4 | 153.4° | 65.9° |
| H22 | C2 | C3 | O10 | 80.2° | 174.1° |
| H22 | C2 | C3 | H31 | 38.0° | 54.2° |
| C4 | C3 | O10 | H31 | 115.6° | 120.4° |
| C3 | C4 | C5 | H41 | 125.3° | 119.7° |
| C3 | C4 | C5 | H42 | 125.3° | 119.5° |
| C3 | C4 | H41 | H42 | 116.5° | 120.4° |
| C3 | C4 | C5 | C6 | 63.9° | 47.5° |
| C3 | C4 | C5 | N8 | 50.2° | 64.5° |
| C3 | C4 | C5 | H51 | 174.7° | 171.8° |
| C4 | C3 | O10 | C11 | 61.8° | 90.3° |
| O10 | C3 | C4 | C5 | 152.1° | 65.6° |
| O10 | C3 | C4 | H41 | 26.8° | 174.4° |
| O10 | C3 | C4 | H42 | 82.6° | 54.0° |
| C3 | O10 | C11 | O12 | 0.0° | 0.0° |
| C3 | O10 | C11 | C13 | 179.2° | 180.0° |
| H31 | C3 | C4 | C5 | 90.0° | 174.2° |
| H31 | C3 | C4 | H41 | 144.8° | 54.2° |
| H31 | C3 | C4 | H42 | 35.3° | 66.2° |
| H31 | C3 | O10 | C11 | 177.5° | 30.1° |
| C5 | C4 | H41 | H42 | 116.4° | 120.8° |
| C4 | C5 | C6 | N8 | 116.5° | 114.0° |
| C4 | C5 | C6 | H51 | 119.3° | 124.3° |
| C4 | C5 | N8 | H51 | 119.0° | 123.6° |
| C4 | C5 | C6 | C7 | 90.0° | 88.9° |
| C4 | C5 | C6 | H61 | 144.7° | 30.0° |
| C4 | C5 | C6 | H62 | 35.2° | 152.4° |
| C4 | C5 | N8 | C9 | 158.3° | 174.5° |
| H41 | C4 | C5 | C6 | 170.9° | 167.2° |
| H41 | C4 | C5 | N8 | 75.0° | 55.2° |
| H41 | C4 | C5 | H51 | 49.4° | 68.5° |
| H42 | C4 | C5 | C6 | 61.4° | 72.0° |
| H42 | C4 | C5 | N8 | 175.5° | 176.0° |
| H42 | C4 | C5 | H51 | 60.1° | 52.3° |
| C6 | C5 | N8 | H51 | 121.0° | 121.7° |
| C5 | C6 | C7 | H61 | 125.3° | 118.9° |
| C5 | C6 | C7 | H62 | 125.2° | 118.8° |
| C5 | C6 | H61 | H62 | 120.2° | 122.3° |
| C5 | C6 | C7 | H71 | 124.4° | 118.9° |
| C5 | C6 | C7 | H72 | 126.1° | 118.8° |
| C6 | C5 | N8 | C9 | 81.6° | 70.8° |
| N8 | C5 | C6 | C7 | 26.5° | 25.1° |
| N8 | C5 | C6 | H61 | 98.8° | 144.0° |
| N8 | C5 | C6 | H62 | 151.7° | 93.6° |
| C5 | N8 | C9 | H91 | 65.2° | 60.0° |
| C5 | N8 | C9 | H92 | 60.1° | 180.0° |
| C5 | N8 | C9 | H93 | 174.6° | 60.0° |
| H51 | C5 | C6 | C7 | 150.7° | 146.9° |
| H51 | C5 | C6 | H61 | 25.4° | 94.2° |
| H51 | C5 | C6 | H62 | 84.1° | 28.1° |
| H51 | C5 | N8 | C9 | 39.3° | 50.9° |
| C7 | C6 | H61 | H62 | 120.2° | 122.2° |
| C6 | C7 | H71 | H72 | 119.9° | 122.3° |
| H61 | C6 | C7 | H71 | 110.3° | 0.0° |
| H61 | C6 | C7 | H72 | 0.9° | 122.3° |
| H62 | C6 | C7 | H71 | 0.8° | 122.4° |
| H62 | C6 | C7 | H72 | 108.6° | 0.0° |
| N8 | C9 | H91 | H92 | 127.2° | 120.0° |
| N8 | C9 | H91 | H93 | 116.4° | 120.0° |
| N8 | C9 | H92 | H93 | 125.3° | 120.0° |
| H91 | C9 | H92 | H93 | 109.4° | 119.9° |
| O10 | C11 | O12 | C13 | 179.1° | 180.0° |
| O10 | C11 | C13 | C14 | 65.5° | 65.0° |
| O10 | C11 | C13 | O20 | 58.6° | 175.0° |
| O10 | C11 | C13 | H131 | 177.5° | 55.0° |
| O12 | C11 | C13 | C14 | 115.3° | 115.0° |
| O12 | C11 | C13 | O20 | 120.6° | 5.0° |
| O12 | C11 | C13 | H131 | 1.7° | 125.0° |
| C11 | C13 | C14 | O20 | 122.7° | 120.0° |
| C11 | C13 | C14 | H131 | 118.5° | 120.0° |
| C11 | C13 | O20 | H131 | 118.7° | 120.0° |
| C11 | C13 | C14 | C15 | 92.4° | 95.0° |
| C11 | C13 | C14 | C16 | 86.8° | 84.7° |
| C11 | C13 | O20 | H201 | 180.0° | 60.0° |
| C14 | C13 | O20 | H131 | 117.0° | 119.9° |
| C13 | C14 | C15 | C16 | 179.3° | 179.7° |
| C13 | C14 | C15 | C17 | 179.9° | 180.0° |
| C13 | C14 | C15 | H151 | 0.1° | 0.1° |
| C13 | C14 | C16 | C18 | 179.7° | 179.8° |
| C13 | C14 | C16 | H161 | 0.2° | 0.3° |
| C14 | C13 | O20 | H201 | 55.7° | 60.1° |
| O20 | C13 | C14 | C15 | 144.9° | 145.0° |
| O20 | C13 | C14 | C16 | 35.9° | 35.4° |
| H131 | C13 | C14 | C15 | 26.1° | 25.1° |
| H131 | C13 | C14 | C16 | 154.7° | 155.3° |
| H131 | C13 | O20 | H201 | 61.3° | 180.0° |
| C14 | C15 | C17 | H151 | 180.0° | 179.9° |
| C15 | C14 | C16 | C18 | 0.5° | 0.6° |
| C15 | C14 | C16 | H161 | 179.5° | 179.9° |
| C14 | C15 | C17 | C19 | 0.3° | 0.0° |
| C14 | C15 | C17 | H171 | 179.7° | 179.9° |
| C16 | C14 | C15 | C17 | 0.6° | 0.3° |
| C16 | C14 | C15 | H151 | 179.4° | 179.8° |
| C14 | C16 | C18 | H161 | 180.0° | 179.5° |
| C14 | C16 | C18 | C19 | 0.1° | 0.5° |
| C14 | C16 | C18 | H181 | 180.0° | 179.8° |
| C15 | C17 | C19 | H171 | 180.0° | 179.9° |
| C15 | C17 | C19 | C18 | 0.1° | 0.0° |
| C15 | C17 | C19 | H191 | 179.9° | 180.0° |
| H151 | C15 | C17 | C19 | 179.7° | 179.9° |
| H151 | C15 | C17 | H171 | 0.3° | 0.0° |
| C16 | C18 | C19 | C17 | 0.3° | 0.2° |
| C16 | C18 | C19 | H181 | 180.0° | 179.7° |
| C16 | C18 | C19 | H191 | 179.7° | 179.7° |
| H161 | C16 | C18 | C19 | 179.9° | 180.0° |
| H161 | C16 | C18 | H181 | 0.1° | 0.3° |
| C17 | C19 | C18 | H191 | 180.0° | 179.9° |
| C17 | C19 | C18 | H181 | 179.7° | 179.9° |
| H171 | C17 | C19 | C18 | 179.8° | 180.0° |
| H171 | C17 | C19 | H191 | 0.2° | 0.1° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
