GQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | N13 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O29 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | N13 | sing | 1.47Å | 1.50Å | |
| C11 | C18 | sing | 1.51Å | 1.50Å | |
| N13 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C24 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.34Å | |
| C25 | C26 | sing | 1.46Å | 1.52Å | |
| C26 | O27 | sing | 1.35Å | 1.26Å | |
| C26 | O28 | doub | 1.22Å | 1.26Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 112.5° | 109.7° |
| C1 | C2 | N13 | 110.7° | 109.7° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.6° |
| C4 | C2 | N13 | 108.3° | 108.5° |
| C2 | C4 | C5 | 112.8° | 110.0° |
| C4 | C2 | H2 | 108.3° | 109.6° |
| C2 | C4 | H41C | 108.6° | 109.4° |
| C2 | C4 | H42C | 108.6° | 109.4° |
| C2 | N13 | C11 | 115.3° | 110.2° |
| C2 | N13 | C14 | 113.9° | 111.0° |
| N13 | C2 | H2 | 108.6° | 109.7° |
| C4 | C5 | C6 | 118.3° | 118.5° |
| C4 | C5 | C10 | 122.0° | 121.6° |
| C5 | C4 | H41C | 108.7° | 109.4° |
| C5 | C4 | H42C | 108.7° | 109.3° |
| C6 | C5 | C10 | 119.7° | 119.9° |
| C5 | C6 | C7 | 119.5° | 120.3° |
| C5 | C6 | H6 | 120.2° | 119.8° |
| C5 | C10 | C9 | 120.1° | 119.8° |
| C5 | C10 | C11 | 121.4° | 121.8° |
| C6 | C7 | C8 | 121.6° | 119.7° |
| C6 | C7 | O29 | 119.1° | 120.2° |
| C7 | C6 | H6 | 120.3° | 119.9° |
| C8 | C7 | O29 | 119.3° | 120.1° |
| C7 | C8 | C9 | 118.7° | 119.8° |
| C7 | C8 | H8 | 120.6° | 120.1° |
| C7 | O29 | H29 | 109.5° | 113.9° |
| C8 | C9 | C10 | 120.4° | 120.4° |
| C9 | C8 | H8 | 120.7° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.7° |
| C9 | C10 | C11 | 118.5° | 118.3° |
| C10 | C9 | H9 | 119.8° | 119.8° |
| C10 | C11 | N13 | 113.8° | 110.5° |
| C10 | C11 | C18 | 109.7° | 109.2° |
| C10 | C11 | H11 | 108.4° | 109.3° |
| N13 | C11 | C18 | 108.3° | 109.3° |
| C11 | N13 | C14 | 111.6° | 111.0° |
| N13 | C11 | H11 | 108.3° | 109.3° |
| C11 | C18 | C19 | 120.4° | 119.8° |
| C11 | C18 | C23 | 119.9° | 119.8° |
| C18 | C11 | H11 | 108.3° | 109.2° |
| N13 | C14 | C15 | 111.9° | 109.5° |
| N13 | C14 | H141 | 108.8° | 109.5° |
| N13 | C14 | H142 | 108.8° | 109.5° |
| C14 | C15 | C16 | 108.5° | 109.5° |
| C14 | C15 | C17 | 112.2° | 109.4° |
| C15 | C14 | H141 | 108.9° | 109.4° |
| C15 | C14 | H142 | 108.9° | 109.4° |
| C14 | C15 | H15 | 109.0° | 109.5° |
| C16 | C15 | C17 | 109.0° | 109.5° |
| C16 | C15 | H15 | 109.0° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C17 | C15 | H15 | 109.1° | 109.5° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C15 | C17 | H172 | 109.4° | 109.4° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C19 | C18 | C23 | 119.7° | 120.4° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | H19 | 120.0° | 119.9° |
| C18 | C23 | C22 | 120.4° | 120.1° |
| C18 | C23 | H23 | 119.8° | 119.9° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.1° |
| C20 | C21 | C22 | 119.8° | 119.6° |
| C20 | C21 | C24 | 121.6° | 120.1° |
| C21 | C20 | H20 | 119.9° | 120.1° |
| C22 | C21 | C24 | 118.6° | 120.2° |
| C21 | C22 | C23 | 119.9° | 119.8° |
| C21 | C22 | H22 | 120.1° | 120.1° |
| C21 | C24 | C25 | 119.9° | 119.9° |
| C21 | C24 | H24 | 120.0° | 120.0° |
| C22 | C23 | H23 | 119.8° | 119.9° |
| C23 | C22 | H22 | 120.0° | 120.1° |
| C24 | C25 | C26 | 112.9° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | H25 | 123.5° | 120.0° |
| C25 | C26 | O27 | 116.6° | 120.0° |
| C25 | C26 | O28 | 114.7° | 120.0° |
| C26 | C25 | H25 | 123.5° | 120.0° |
| O27 | C26 | O28 | 128.7° | 120.0° |
| C26 | O27 | H27 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.3° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.4° | 109.6° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | N13 | 122.7° | 119.8° |
| C1 | C2 | C4 | H2 | 119.7° | 120.4° |
| C1 | C2 | N13 | H2 | 118.8° | 120.5° |
| C1 | C2 | C4 | C5 | 72.8° | 69.3° |
| C1 | C2 | N13 | C11 | 64.7° | 48.4° |
| C1 | C2 | N13 | C14 | 66.2° | 74.9° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | C2 | C4 | H41C | 47.7° | 50.8° |
| C1 | C2 | C4 | H42C | 166.7° | 170.5° |
| C4 | C2 | N13 | H2 | 117.4° | 119.7° |
| C2 | C4 | C5 | H41C | 120.5° | 120.1° |
| C2 | C4 | C5 | H42C | 120.5° | 120.2° |
| C2 | C4 | C5 | C6 | 157.6° | 163.1° |
| C2 | C4 | C5 | C10 | 22.6° | 17.0° |
| C4 | C2 | N13 | C11 | 59.0° | 71.4° |
| C4 | C2 | N13 | C14 | 170.1° | 165.3° |
| C4 | C2 | C1 | H11C | 180.0° | 60.1° |
| C4 | C2 | C1 | H12C | 60.0° | 180.0° |
| C4 | C2 | C1 | H13C | 60.0° | 60.0° |
| C2 | C4 | H41C | H42C | 118.4° | 119.8° |
| N13 | C2 | C4 | C5 | 49.9° | 50.5° |
| C2 | N13 | C11 | C10 | 37.1° | 52.6° |
| C2 | N13 | C11 | C14 | 132.0° | 123.4° |
| C2 | N13 | C11 | C18 | 159.3° | 172.8° |
| C2 | N13 | C14 | C15 | 83.6° | 75.3° |
| N13 | C2 | C1 | H11C | 58.7° | 59.0° |
| N13 | C2 | C1 | H12C | 178.7° | 60.9° |
| N13 | C2 | C1 | H13C | 61.3° | 179.0° |
| N13 | C2 | C4 | H41C | 170.4° | 170.6° |
| N13 | C2 | C4 | H42C | 70.6° | 69.7° |
| C2 | N13 | C11 | H11 | 83.5° | 67.7° |
| C2 | N13 | C14 | H141 | 36.7° | 44.6° |
| C2 | N13 | C14 | H142 | 156.0° | 164.7° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 179.9° |
| C4 | C5 | C10 | C9 | 179.9° | 179.8° |
| C4 | C5 | C10 | C11 | 0.4° | 0.6° |
| C5 | C4 | C2 | H2 | 167.5° | 170.2° |
| C5 | C4 | H41C | H42C | 118.5° | 119.7° |
| C4 | C5 | C6 | H6 | 0.3° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | O29 | 179.4° | 179.9° |
| C6 | C5 | C10 | C9 | 0.1° | 0.2° |
| C6 | C5 | C10 | C11 | 179.4° | 179.5° |
| C6 | C5 | C4 | H41C | 37.2° | 42.9° |
| C6 | C5 | C4 | H42C | 81.8° | 76.8° |
| C10 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C10 | C9 | C8 | 0.3° | 0.1° |
| C5 | C10 | C9 | C11 | 179.6° | 179.7° |
| C5 | C10 | C11 | N13 | 6.2° | 17.7° |
| C5 | C10 | C11 | C18 | 127.6° | 137.9° |
| C10 | C5 | C4 | H41C | 143.0° | 137.1° |
| C10 | C5 | C4 | H42C | 98.0° | 103.2° |
| C10 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C10 | C9 | H9 | 179.7° | 179.8° |
| C5 | C10 | C11 | H11 | 114.3° | 102.7° |
| C6 | C7 | C8 | O29 | 179.8° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C6 | C7 | O29 | H29 | 180.0° | 90.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.7° | 180.0° |
| C8 | C7 | O29 | H29 | 0.2° | 90.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| O29 | C7 | C8 | C9 | 179.6° | 179.8° |
| O29 | C7 | C6 | H6 | 0.5° | 0.1° |
| O29 | C7 | C8 | H8 | 0.4° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 179.6° |
| C9 | C10 | C11 | N13 | 173.4° | 162.7° |
| C9 | C10 | C11 | C18 | 51.9° | 42.4° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 66.1° | 77.0° |
| C10 | C11 | N13 | C18 | 122.2° | 120.2° |
| C10 | C11 | N13 | H11 | 120.6° | 120.3° |
| C10 | C11 | C18 | H11 | 118.1° | 119.5° |
| C10 | C11 | N13 | C14 | 169.1° | 176.0° |
| C10 | C11 | C18 | C19 | 53.4° | 100.0° |
| C10 | C11 | C18 | C23 | 126.9° | 79.7° |
| C11 | C10 | C9 | H9 | 0.8° | 0.5° |
| N13 | C11 | C18 | H11 | 117.2° | 119.5° |
| C11 | N13 | C14 | C15 | 143.7° | 161.7° |
| N13 | C11 | C18 | C19 | 71.3° | 139.0° |
| N13 | C11 | C18 | C23 | 108.4° | 41.2° |
| C11 | N13 | C2 | H2 | 176.5° | 168.9° |
| C11 | N13 | C14 | H141 | 95.9° | 78.3° |
| C11 | N13 | C14 | H142 | 23.3° | 41.8° |
| C18 | C11 | N13 | C14 | 68.7° | 63.8° |
| C11 | C18 | C19 | C23 | 179.7° | 179.7° |
| C11 | C18 | C19 | C20 | 179.8° | 180.0° |
| C11 | C18 | C23 | C22 | 179.7° | 179.8° |
| C11 | C18 | C19 | H19 | 0.2° | 0.0° |
| C11 | C18 | C23 | H23 | 0.3° | 0.0° |
| N13 | C14 | C15 | H141 | 120.3° | 120.0° |
| N13 | C14 | C15 | H142 | 120.4° | 120.0° |
| N13 | C14 | C15 | C16 | 176.1° | 174.7° |
| N13 | C14 | C15 | C17 | 55.6° | 65.3° |
| C14 | N13 | C2 | H2 | 52.7° | 45.6° |
| C14 | N13 | C11 | H11 | 48.5° | 55.7° |
| N13 | C14 | H141 | H142 | 118.9° | 120.1° |
| N13 | C14 | C15 | H15 | 65.3° | 54.7° |
| C14 | C15 | C16 | C17 | 122.5° | 120.0° |
| C14 | C15 | C16 | H15 | 118.6° | 120.0° |
| C14 | C15 | C17 | H15 | 120.8° | 120.0° |
| C15 | C14 | H141 | H142 | 118.9° | 119.9° |
| C14 | C15 | C16 | H161 | 180.0° | 176.5° |
| C14 | C15 | C16 | H162 | 60.0° | 56.6° |
| C14 | C15 | C16 | H163 | 60.0° | 63.4° |
| C14 | C15 | C17 | H171 | 180.0° | 60.1° |
| C14 | C15 | C17 | H172 | 60.0° | 180.0° |
| C14 | C15 | C17 | H173 | 60.0° | 60.1° |
| C16 | C15 | C17 | H15 | 118.9° | 120.0° |
| C16 | C15 | C14 | H141 | 63.6° | 54.7° |
| C16 | C15 | C14 | H142 | 55.7° | 65.3° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C15 | C17 | H171 | 59.8° | 180.0° |
| C16 | C15 | C17 | H172 | 60.3° | 60.0° |
| C16 | C15 | C17 | H173 | 179.8° | 59.9° |
| C17 | C15 | C14 | H141 | 175.9° | 174.7° |
| C17 | C15 | C14 | H142 | 64.8° | 54.7° |
| C17 | C15 | C16 | H161 | 57.5° | 63.5° |
| C17 | C15 | C16 | H162 | 177.5° | 176.5° |
| C17 | C15 | C16 | H163 | 62.5° | 56.5° |
| C15 | C17 | H171 | H172 | 120.0° | 119.9° |
| C15 | C17 | H171 | H173 | 120.0° | 120.1° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.5° |
| C19 | C18 | C11 | H11 | 171.5° | 19.5° |
| C19 | C18 | C23 | H23 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C23 | C22 | C21 | 0.0° | 0.4° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C18 | C11 | H11 | 8.8° | 160.8° |
| C23 | C18 | C19 | H19 | 179.9° | 179.8° |
| C18 | C23 | C22 | H22 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | C24 | 179.9° | 180.0° |
| C20 | C21 | C22 | C24 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.2° |
| C20 | C21 | C24 | C25 | 33.9° | 180.0° |
| C21 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C20 | C21 | C24 | H24 | 146.1° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C21 | C24 | C25 | 145.9° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.8° |
| C22 | C21 | C20 | H20 | 179.9° | 179.9° |
| C22 | C21 | C24 | H24 | 34.1° | 180.0° |
| C24 | C21 | C22 | C23 | 179.8° | 179.8° |
| C21 | C24 | C25 | H24 | 180.0° | 179.9° |
| C21 | C24 | C25 | C26 | 179.9° | 180.0° |
| C24 | C21 | C20 | H20 | 0.1° | 0.1° |
| C24 | C21 | C22 | H22 | 0.2° | 0.0° |
| C21 | C24 | C25 | H25 | 0.2° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | O27 | 4.6° | 180.0° |
| C24 | C25 | C26 | O28 | 175.3° | 0.0° |
| C25 | C26 | O27 | O28 | 180.0° | 180.0° |
| C26 | C25 | C24 | H24 | 0.2° | 0.0° |
| C25 | C26 | O27 | H27 | 180.0° | 180.0° |
| O27 | C26 | C25 | H25 | 175.4° | 0.1° |
| O28 | C26 | C25 | H25 | 4.6° | 180.0° |
| O28 | C26 | O27 | H27 | 0.0° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H2 | 60.3° | 179.5° |
| H12C | C1 | C2 | H2 | 59.7° | 59.6° |
| H13C | C1 | C2 | H2 | 179.7° | 60.4° |
| H2 | C2 | C4 | H41C | 72.0° | 69.6° |
| H2 | C2 | C4 | H42C | 47.0° | 50.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
| H141 | C14 | C15 | H15 | 55.0° | 65.3° |
| H142 | C14 | C15 | H15 | 174.3° | 174.7° |
| H15 | C15 | C16 | H161 | 61.4° | 56.5° |
| H15 | C15 | C16 | H162 | 58.6° | 63.5° |
| H15 | C15 | C16 | H163 | 178.6° | 176.5° |
| H15 | C15 | C17 | H171 | 59.2° | 59.9° |
| H15 | C15 | C17 | H172 | 179.2° | 60.0° |
| H15 | C15 | C17 | H173 | 60.9° | 179.9° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| H23 | C23 | C22 | H22 | 0.1° | 0.0° |
| H24 | C24 | C25 | H25 | 179.8° | 179.9° |
