HQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.23Å | |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| O1 | HO11 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | N1 | doub | 1.31Å | 1.41Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.43Å | |
| N1 | O4 | sing | 1.42Å | 1.24Å | |
| N1 | C5 | sing | 1.34Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.43Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C11 | C13 | sing | 1.53Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.0° | 121.0° |
| O1 | C1 | C10 | 120.6° | 121.0° |
| C1 | O1 | HO11 | 118.0° | 106.8° |
| C2 | C1 | C10 | 121.4° | 118.0° |
| C1 | C2 | C3 | 119.4° | 119.7° |
| C1 | C2 | HC2 | 122.4° | 120.1° |
| C1 | C10 | C5 | 118.1° | 119.0° |
| C1 | C10 | C9 | 121.0° | 121.4° |
| C3 | C2 | HC2 | 118.2° | 120.1° |
| C2 | C3 | N1 | 120.3° | 121.8° |
| C2 | C3 | C11 | 119.3° | 119.1° |
| N1 | C3 | C11 | 120.3° | 119.1° |
| C3 | N1 | O4 | 118.4° | 119.2° |
| C3 | N1 | C5 | 120.9° | 121.6° |
| C3 | C11 | C13 | 111.5° | 109.5° |
| C3 | C11 | H111 | 111.4° | 109.4° |
| C3 | C11 | H112 | 111.5° | 109.5° |
| O4 | N1 | C5 | 120.2° | 119.2° |
| N1 | C5 | C6 | 121.3° | 121.0° |
| N1 | C5 | C10 | 119.3° | 119.9° |
| C6 | C5 | C10 | 118.9° | 119.1° |
| C5 | C6 | C7 | 118.8° | 119.7° |
| C5 | C6 | HC6 | 119.8° | 120.2° |
| C5 | C10 | C9 | 120.5° | 119.7° |
| C7 | C6 | HC6 | 121.4° | 120.1° |
| C6 | C7 | C8 | 121.8° | 121.1° |
| C6 | C7 | HC7 | 120.9° | 119.5° |
| C8 | C7 | HC7 | 117.3° | 119.4° |
| C7 | C8 | C9 | 119.6° | 120.8° |
| C7 | C8 | HC8 | 119.5° | 119.6° |
| C9 | C8 | HC8 | 120.9° | 119.6° |
| C8 | C9 | C10 | 120.1° | 119.6° |
| C8 | C9 | HC9 | 119.7° | 120.2° |
| C10 | C9 | HC9 | 120.2° | 120.2° |
| C13 | C11 | H111 | 111.5° | 109.5° |
| C13 | C11 | H112 | 111.5° | 109.5° |
| C11 | C13 | C12 | 113.6° | 109.5° |
| C11 | C13 | H131 | 110.7° | 109.5° |
| C11 | C13 | H132 | 110.7° | 109.5° |
| H111 | C11 | H112 | 98.9° | 109.5° |
| C13 | C12 | C14 | 108.6° | 109.5° |
| C13 | C12 | H121 | 112.6° | 109.4° |
| C13 | C12 | H122 | 112.5° | 109.5° |
| C12 | C13 | H131 | 110.7° | 109.4° |
| C12 | C13 | H132 | 110.7° | 109.5° |
| C14 | C12 | H121 | 112.6° | 109.5° |
| C14 | C12 | H122 | 112.5° | 109.5° |
| C12 | C14 | C15 | 107.3° | 109.5° |
| C12 | C14 | H141 | 113.0° | 109.4° |
| C12 | C14 | H142 | 113.0° | 109.5° |
| H121 | C12 | H122 | 97.9° | 109.4° |
| H131 | C13 | H132 | 99.6° | 109.5° |
| C15 | C14 | H141 | 113.0° | 109.5° |
| C15 | C14 | H142 | 113.0° | 109.5° |
| C14 | C15 | C16 | 108.3° | 109.5° |
| C14 | C15 | H151 | 112.7° | 109.5° |
| C14 | C15 | H152 | 112.6° | 109.5° |
| H141 | C14 | H142 | 97.4° | 109.5° |
| C16 | C15 | H151 | 112.6° | 109.4° |
| C16 | C15 | H152 | 112.7° | 109.5° |
| C15 | C16 | C17 | 108.0° | 109.5° |
| C15 | C16 | H161 | 112.7° | 109.5° |
| C15 | C16 | H162 | 112.8° | 109.4° |
| H151 | C15 | H152 | 97.8° | 109.5° |
| C17 | C16 | H161 | 112.8° | 109.5° |
| C17 | C16 | H162 | 112.8° | 109.5° |
| C16 | C17 | H171 | 112.8° | 109.5° |
| C16 | C17 | H172 | 108.0° | 109.4° |
| C16 | C17 | H173 | 112.7° | 109.4° |
| H161 | C16 | H162 | 97.7° | 109.5° |
| H171 | C17 | H172 | 112.7° | 109.5° |
| H171 | C17 | H173 | 97.7° | 109.5° |
| H172 | C17 | H173 | 112.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C10 | 176.0° | 180.0° |
| O1 | C1 | C2 | C3 | 179.3° | 180.0° |
| O1 | C1 | C2 | HC2 | 0.7° | 0.0° |
| O1 | C1 | C10 | C5 | 178.1° | 180.0° |
| O1 | C1 | C10 | C9 | 5.4° | 0.0° |
| C2 | C1 | O1 | HO11 | 180.0° | 90.0° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 4.9° | 0.2° |
| C1 | C2 | C3 | C11 | 179.6° | 180.0° |
| C2 | C1 | C10 | C5 | 6.0° | 0.1° |
| C2 | C1 | C10 | C9 | 178.7° | 180.0° |
| C10 | C1 | O1 | HO11 | 4.0° | 90.0° |
| C10 | C1 | C2 | C3 | 4.7° | 0.1° |
| C10 | C1 | C2 | HC2 | 175.3° | 180.0° |
| C1 | C10 | C5 | N1 | 7.6° | 0.2° |
| C1 | C10 | C5 | C6 | 179.7° | 180.0° |
| C1 | C10 | C5 | C9 | 172.7° | 180.0° |
| C1 | C10 | C9 | C8 | 177.7° | 179.9° |
| C1 | C10 | C9 | HC9 | 2.3° | 0.0° |
| C2 | C3 | N1 | C11 | 175.4° | 179.8° |
| C2 | C3 | N1 | O4 | 178.9° | 179.8° |
| C2 | C3 | N1 | C5 | 6.7° | 0.5° |
| C2 | C3 | C11 | C13 | 102.0° | 84.9° |
| C2 | C3 | C11 | H111 | 23.2° | 35.1° |
| C2 | C3 | C11 | H112 | 132.7° | 155.0° |
| HC2 | C2 | C3 | N1 | 175.1° | 179.8° |
| HC2 | C2 | C3 | C11 | 0.4° | 0.1° |
| C3 | N1 | O4 | C5 | 172.3° | 179.8° |
| C3 | N1 | C5 | C6 | 179.5° | 179.7° |
| C3 | N1 | C5 | C10 | 8.0° | 0.5° |
| N1 | C3 | C11 | C13 | 82.5° | 95.2° |
| N1 | C3 | C11 | H111 | 152.3° | 144.8° |
| N1 | C3 | C11 | H112 | 42.8° | 24.8° |
| C11 | C3 | N1 | O4 | 5.6° | 0.1° |
| C11 | C3 | N1 | C5 | 177.9° | 179.7° |
| C3 | C11 | C13 | H111 | 125.2° | 120.0° |
| C3 | C11 | C13 | H112 | 125.2° | 120.0° |
| C3 | C11 | H111 | H112 | 117.3° | 120.0° |
| C3 | C11 | C13 | C12 | 129.6° | 180.0° |
| C3 | C11 | C13 | H131 | 105.1° | 60.0° |
| C3 | C11 | C13 | H132 | 4.3° | 60.0° |
| O4 | N1 | C5 | C6 | 7.3° | 0.1° |
| O4 | N1 | C5 | C10 | 179.9° | 179.7° |
| N1 | C5 | C6 | C10 | 172.5° | 179.8° |
| N1 | C5 | C6 | C7 | 178.7° | 179.7° |
| N1 | C5 | C6 | HC6 | 1.2° | 0.2° |
| N1 | C5 | C10 | C9 | 179.7° | 179.7° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.7° | 0.2° |
| C5 | C6 | C7 | HC7 | 176.3° | 180.0° |
| C6 | C5 | C10 | C9 | 7.1° | 0.1° |
| C10 | C5 | C6 | C7 | 6.2° | 0.1° |
| C10 | C5 | C6 | HC6 | 173.8° | 180.0° |
| C5 | C10 | C9 | C8 | 5.3° | 0.0° |
| C5 | C10 | C9 | HC9 | 174.8° | 180.0° |
| C6 | C7 | C8 | HC7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.9° | 0.1° |
| C6 | C7 | C8 | HC8 | 178.1° | 179.9° |
| HC6 | C6 | C7 | C8 | 176.2° | 180.0° |
| HC6 | C6 | C7 | HC7 | 3.8° | 0.1° |
| C7 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 2.6° | 0.0° |
| C7 | C8 | C9 | HC9 | 177.4° | 180.0° |
| HC7 | C7 | C8 | C9 | 178.1° | 179.9° |
| HC7 | C7 | C8 | HC8 | 1.9° | 0.1° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| HC8 | C8 | C9 | C10 | 177.4° | 180.0° |
| HC8 | C8 | C9 | HC9 | 2.6° | 0.0° |
| C13 | C11 | H111 | H112 | 117.4° | 120.0° |
| C11 | C13 | C12 | H131 | 125.3° | 120.0° |
| C11 | C13 | C12 | H132 | 125.3° | 120.0° |
| C11 | C13 | C12 | C14 | 100.0° | 180.0° |
| C11 | C13 | C12 | H121 | 25.3° | 60.0° |
| C11 | C13 | C12 | H122 | 134.8° | 59.9° |
| C11 | C13 | H131 | H132 | 116.5° | 120.0° |
| H111 | C11 | C13 | C12 | 4.4° | 60.0° |
| H111 | C11 | C13 | H131 | 129.6° | 180.0° |
| H111 | C11 | C13 | H132 | 120.9° | 60.0° |
| H112 | C11 | C13 | C12 | 105.1° | 60.0° |
| H112 | C11 | C13 | H131 | 20.1° | 60.0° |
| H112 | C11 | C13 | H132 | 129.6° | 180.0° |
| C13 | C12 | C14 | H121 | 125.3° | 120.0° |
| C13 | C12 | C14 | H122 | 125.2° | 120.1° |
| C13 | C12 | H121 | H122 | 118.5° | 119.9° |
| C12 | C13 | H131 | H132 | 116.6° | 119.9° |
| C13 | C12 | C14 | C15 | 158.4° | 180.0° |
| C13 | C12 | C14 | H141 | 76.3° | 60.0° |
| C13 | C12 | C14 | H142 | 33.1° | 60.0° |
| C14 | C12 | H121 | H122 | 118.5° | 120.1° |
| C14 | C12 | C13 | H131 | 134.7° | 60.0° |
| C14 | C12 | C13 | H132 | 25.3° | 59.9° |
| C12 | C14 | C15 | H141 | 125.3° | 120.0° |
| C12 | C14 | C15 | H142 | 125.2° | 120.0° |
| C12 | C14 | H141 | H142 | 118.9° | 120.0° |
| C12 | C14 | C15 | C16 | 85.1° | 180.0° |
| C12 | C14 | C15 | H151 | 149.6° | 60.1° |
| C12 | C14 | C15 | H152 | 40.2° | 60.0° |
| H121 | C12 | C13 | H131 | 100.0° | 180.0° |
| H121 | C12 | C13 | H132 | 150.6° | 60.1° |
| H121 | C12 | C14 | C15 | 33.1° | 60.0° |
| H121 | C12 | C14 | H141 | 158.4° | 180.0° |
| H121 | C12 | C14 | H142 | 92.1° | 60.0° |
| H122 | C12 | C13 | H131 | 9.5° | 60.1° |
| H122 | C12 | C13 | H132 | 100.0° | 180.0° |
| H122 | C12 | C14 | C15 | 76.3° | 59.9° |
| H122 | C12 | C14 | H141 | 48.9° | 60.0° |
| H122 | C12 | C14 | H142 | 158.4° | 180.0° |
| C15 | C14 | H141 | H142 | 119.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 118.6° | 120.0° |
| C14 | C15 | C16 | C17 | 147.3° | 180.0° |
| C14 | C15 | C16 | H161 | 87.4° | 60.0° |
| C14 | C15 | C16 | H162 | 22.0° | 60.0° |
| H141 | C14 | C15 | C16 | 40.2° | 60.0° |
| H141 | C14 | C15 | H151 | 85.1° | 180.0° |
| H141 | C14 | C15 | H152 | 165.4° | 60.0° |
| H142 | C14 | C15 | C16 | 149.7° | 60.0° |
| H142 | C14 | C15 | H151 | 24.4° | 59.9° |
| H142 | C14 | C15 | H152 | 85.1° | 180.0° |
| C16 | C15 | H151 | H152 | 118.6° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 118.7° | 119.9° |
| C15 | C16 | C17 | H171 | 54.7° | 60.0° |
| C15 | C16 | C17 | H172 | 180.0° | 60.0° |
| C15 | C16 | C17 | H173 | 54.8° | 180.0° |
| H151 | C15 | C16 | C17 | 22.0° | 60.0° |
| H151 | C15 | C16 | H161 | 147.3° | 180.0° |
| H151 | C15 | C16 | H162 | 103.3° | 60.0° |
| H152 | C15 | C16 | C17 | 87.5° | 60.0° |
| H152 | C15 | C16 | H161 | 37.8° | 60.0° |
| H152 | C15 | C16 | H162 | 147.3° | 179.9° |
| C17 | C16 | H161 | H162 | 118.7° | 120.1° |
| C16 | C17 | H171 | H172 | 122.7° | 120.0° |
| C16 | C17 | H171 | H173 | 118.7° | 120.0° |
| C16 | C17 | H172 | H173 | 125.3° | 120.0° |
| H161 | C16 | C17 | H171 | 180.0° | 60.0° |
| H161 | C16 | C17 | H172 | 54.8° | 180.0° |
| H161 | C16 | C17 | H173 | 70.5° | 60.0° |
| H162 | C16 | C17 | H171 | 70.5° | 180.0° |
| H162 | C16 | C17 | H172 | 54.7° | 60.0° |
| H162 | C16 | C17 | H173 | 179.9° | 60.0° |
| H171 | C17 | H172 | H173 | 109.5° | 120.1° |
