Q31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | N22 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N21 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | N22 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.50Å | |
| C6 | C15 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | O27 | sing | 1.37Å | 1.37Å | |
| C8 | O28 | sing | 1.36Å | 1.38Å | |
| C9 | C16 | sing | 1.51Å | 1.47Å | |
| C9 | N21 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | O24 | doub | 1.22Å | 1.26Å | |
| C10 | O25 | sing | 1.35Å | 1.26Å | |
| C11 | C16 | sing | 1.51Å | 1.50Å | |
| C11 | N23 | sing | 1.35Å | 1.38Å | |
| C11 | O26 | doub | 1.21Å | 1.22Å | |
| C12 | O27 | sing | 1.44Å | 1.44Å | |
| C12 | O28 | sing | 1.44Å | 1.44Å | |
| C13 | C19 | sing | 1.53Å | 1.52Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | N23 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.0° | 120.3° |
| C1 | C2 | C7 | 117.4° | 120.4° |
| C2 | C1 | H1 | 119.0° | 119.8° |
| C1 | C2 | H2 | 121.3° | 119.8° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | C15 | 116.8° | 120.0° |
| C6 | C1 | H1 | 119.0° | 119.9° |
| C2 | C7 | C8 | 121.3° | 119.9° |
| C2 | C7 | O27 | 125.6° | 131.5° |
| C7 | C2 | H2 | 121.3° | 119.9° |
| C9 | C3 | N22 | 105.3° | 106.8° |
| C3 | C9 | C16 | 128.4° | 126.0° |
| C3 | C9 | N21 | 110.9° | 108.0° |
| C9 | C3 | H3 | 127.4° | 126.6° |
| C3 | N22 | C4 | 107.1° | 107.2° |
| N22 | C3 | H3 | 127.4° | 126.6° |
| C3 | N22 | H22 | 126.4° | 126.4° |
| N21 | C4 | N22 | 112.1° | 108.7° |
| C4 | N21 | C9 | 104.6° | 109.3° |
| N21 | C4 | H4 | 124.0° | 125.7° |
| C4 | N22 | H22 | 126.5° | 126.4° |
| N22 | C4 | H4 | 123.9° | 125.6° |
| C6 | C5 | C8 | 116.9° | 119.6° |
| C6 | C5 | C10 | 124.6° | 120.2° |
| C5 | C6 | C15 | 123.2° | 120.0° |
| C8 | C5 | C10 | 118.5° | 120.2° |
| C5 | C8 | C7 | 122.4° | 119.7° |
| C5 | C8 | O28 | 126.6° | 131.6° |
| C5 | C10 | O24 | 117.2° | 120.0° |
| C5 | C10 | O25 | 118.3° | 120.0° |
| C6 | C15 | C20 | 115.4° | 109.5° |
| C6 | C15 | H151 | 108.0° | 109.5° |
| C6 | C15 | H152 | 108.0° | 109.5° |
| C8 | C7 | O27 | 113.2° | 108.6° |
| C7 | C8 | O28 | 111.0° | 108.7° |
| C7 | O27 | C12 | 97.6° | 105.5° |
| C8 | O28 | C12 | 98.3° | 105.5° |
| C16 | C9 | N21 | 120.7° | 126.0° |
| C9 | C16 | C11 | 110.1° | 109.5° |
| C9 | C16 | H161 | 109.3° | 109.4° |
| C9 | C16 | H162 | 109.3° | 109.4° |
| O24 | C10 | O25 | 124.5° | 120.0° |
| C10 | O25 | H25 | 109.5° | 117.0° |
| C16 | C11 | N23 | 111.6° | 120.0° |
| C16 | C11 | O26 | 122.6° | 119.9° |
| C11 | C16 | H161 | 109.3° | 109.5° |
| C11 | C16 | H162 | 109.3° | 109.5° |
| N23 | C11 | O26 | 125.9° | 120.0° |
| C11 | N23 | C18 | 121.0° | 120.0° |
| C11 | N23 | H23 | 119.5° | 120.0° |
| O27 | C12 | O28 | 112.6° | 103.7° |
| O27 | C12 | H121 | 108.7° | 110.6° |
| O27 | C12 | H122 | 108.7° | 110.6° |
| O28 | C12 | H121 | 108.7° | 110.6° |
| O28 | C12 | H122 | 108.7° | 110.5° |
| C13 | C19 | C14 | 110.3° | 109.5° |
| C13 | C19 | C17 | 111.8° | 109.5° |
| C19 | C13 | H131 | 109.5° | 109.5° |
| C19 | C13 | H132 | 109.4° | 109.5° |
| C19 | C13 | H133 | 109.5° | 109.4° |
| C13 | C19 | H19 | 108.5° | 109.5° |
| C14 | C19 | C17 | 109.4° | 109.5° |
| C14 | C19 | H19 | 108.4° | 109.5° |
| C19 | C14 | H141 | 109.5° | 109.5° |
| C19 | C14 | H142 | 109.5° | 109.5° |
| C19 | C14 | H143 | 109.5° | 109.5° |
| C15 | C20 | C17 | 110.7° | 109.5° |
| C15 | C20 | C18 | 110.1° | 109.5° |
| C20 | C15 | H151 | 108.0° | 109.5° |
| C20 | C15 | H152 | 108.0° | 109.5° |
| C15 | C20 | H20 | 109.3° | 109.5° |
| C19 | C17 | C20 | 114.9° | 109.5° |
| C17 | C19 | H19 | 108.3° | 109.4° |
| C19 | C17 | H171 | 108.1° | 109.5° |
| C19 | C17 | H172 | 108.1° | 109.5° |
| C17 | C20 | C18 | 108.2° | 109.5° |
| C17 | C20 | H20 | 109.2° | 109.4° |
| C20 | C17 | H171 | 108.1° | 109.5° |
| C20 | C17 | H172 | 108.1° | 109.4° |
| C20 | C18 | N23 | 111.9° | 109.5° |
| C18 | C20 | H20 | 109.3° | 109.5° |
| C20 | C18 | H181 | 108.8° | 109.5° |
| C20 | C18 | H182 | 108.9° | 109.4° |
| C18 | N23 | H23 | 119.5° | 120.0° |
| N23 | C18 | H181 | 108.9° | 109.4° |
| N23 | C18 | H182 | 108.9° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 110.6° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C7 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C15 | 179.0° | 180.0° |
| C1 | C2 | C7 | C8 | 0.2° | 0.0° |
| C1 | C2 | C7 | O27 | 179.1° | 180.0° |
| C6 | C1 | C2 | C7 | 0.3° | 0.0° |
| C1 | C6 | C5 | C15 | 178.5° | 179.9° |
| C1 | C6 | C5 | C8 | 0.3° | 0.0° |
| C1 | C6 | C5 | C10 | 179.5° | 180.0° |
| C1 | C6 | C15 | C20 | 53.9° | 95.1° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C15 | H151 | 174.8° | 24.9° |
| C1 | C6 | C15 | H152 | 67.0° | 144.9° |
| C2 | C7 | C8 | C5 | 0.1° | 0.0° |
| C2 | C7 | C8 | O27 | 179.4° | 180.0° |
| C2 | C7 | C8 | O28 | 179.7° | 180.0° |
| C2 | C7 | O27 | C12 | 164.0° | 162.7° |
| C7 | C2 | C1 | H1 | 179.7° | 179.7° |
| C9 | C3 | N22 | H3 | 180.0° | 179.8° |
| C3 | C9 | N21 | C4 | 0.0° | 0.0° |
| C9 | C3 | N22 | C4 | 0.0° | 0.1° |
| C3 | C9 | C16 | N21 | 179.9° | 179.9° |
| C3 | C9 | C16 | C11 | 102.6° | 124.9° |
| C9 | C3 | N22 | H22 | 180.0° | 180.0° |
| C3 | C9 | C16 | H161 | 137.3° | 115.0° |
| C3 | C9 | C16 | H162 | 17.5° | 4.9° |
| C3 | N22 | C4 | N21 | 0.1° | 0.1° |
| C3 | N22 | C4 | H22 | 180.0° | 179.9° |
| N22 | C3 | C9 | C16 | 180.0° | 180.0° |
| N22 | C3 | C9 | N21 | 0.0° | 0.1° |
| C3 | N22 | C4 | H4 | 179.9° | 180.0° |
| N21 | C4 | N22 | H4 | 180.0° | 180.0° |
| C4 | N21 | C9 | C16 | 180.0° | 179.9° |
| N21 | C4 | N22 | H22 | 180.0° | 179.9° |
| N22 | C4 | N21 | C9 | 0.1° | 0.0° |
| C4 | N22 | C3 | H3 | 180.0° | 179.7° |
| C6 | C5 | C8 | C10 | 179.8° | 180.0° |
| C6 | C5 | C8 | C7 | 0.2° | 0.0° |
| C6 | C5 | C8 | O28 | 179.6° | 179.9° |
| C6 | C5 | C10 | O24 | 131.1° | 85.0° |
| C6 | C5 | C10 | O25 | 50.4° | 94.9° |
| C5 | C6 | C15 | C20 | 127.5° | 84.8° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C5 | C6 | C15 | H151 | 6.7° | 155.2° |
| C5 | C6 | C15 | H152 | 111.6° | 35.2° |
| C8 | C5 | C6 | C15 | 178.8° | 180.0° |
| C5 | C8 | C7 | O28 | 179.5° | 180.0° |
| C5 | C8 | C7 | O27 | 179.2° | 180.0° |
| C8 | C5 | C10 | O24 | 48.7° | 95.0° |
| C8 | C5 | C10 | O25 | 129.9° | 85.1° |
| C5 | C8 | O28 | C12 | 163.7° | 162.7° |
| C10 | C5 | C6 | C15 | 1.0° | 0.1° |
| C10 | C5 | C8 | C7 | 179.6° | 180.0° |
| C10 | C5 | C8 | O28 | 0.1° | 0.0° |
| C5 | C10 | O24 | O25 | 178.4° | 179.9° |
| C5 | C10 | O25 | H25 | 178.4° | 175.0° |
| C6 | C15 | C20 | H151 | 120.9° | 120.0° |
| C6 | C15 | C20 | H152 | 120.9° | 120.0° |
| C6 | C15 | C20 | C17 | 179.5° | 174.4° |
| C6 | C15 | C20 | C18 | 60.9° | 65.5° |
| C15 | C6 | C1 | H1 | 1.0° | 0.2° |
| C6 | C15 | H151 | H152 | 117.3° | 120.0° |
| C6 | C15 | C20 | H20 | 59.2° | 54.5° |
| C8 | C7 | O27 | C12 | 15.4° | 17.2° |
| C7 | C8 | O28 | C12 | 15.8° | 17.3° |
| C8 | C7 | C2 | H2 | 179.8° | 180.0° |
| O27 | C7 | C8 | O28 | 0.3° | 0.1° |
| C7 | O27 | C12 | O28 | 26.5° | 27.1° |
| O27 | C7 | C2 | H2 | 0.9° | 0.0° |
| C7 | O27 | C12 | H121 | 147.0° | 145.6° |
| C7 | O27 | C12 | H122 | 94.0° | 91.4° |
| C8 | O28 | C12 | O27 | 26.9° | 27.1° |
| C8 | O28 | C12 | H121 | 147.4° | 145.7° |
| C8 | O28 | C12 | H122 | 93.6° | 91.4° |
| C9 | C16 | C11 | H161 | 120.1° | 120.0° |
| C9 | C16 | C11 | H162 | 120.1° | 120.0° |
| C9 | C16 | C11 | N23 | 153.0° | 180.0° |
| C9 | C16 | C11 | O26 | 26.9° | 0.1° |
| C16 | C9 | C3 | H3 | 0.0° | 0.2° |
| C9 | C16 | H161 | H162 | 119.7° | 119.9° |
| N21 | C9 | C16 | C11 | 77.3° | 54.9° |
| N21 | C9 | C3 | H3 | 180.0° | 179.7° |
| C9 | N21 | C4 | H4 | 179.9° | 180.0° |
| N21 | C9 | C16 | H161 | 42.7° | 65.1° |
| N21 | C9 | C16 | H162 | 162.6° | 175.0° |
| O24 | C10 | O25 | H25 | 0.0° | 5.1° |
| C16 | C11 | N23 | O26 | 179.9° | 179.9° |
| C16 | C11 | N23 | C18 | 179.3° | 180.0° |
| C11 | C16 | H161 | H162 | 119.7° | 120.0° |
| C16 | C11 | N23 | H23 | 0.7° | 0.0° |
| C11 | N23 | C18 | C20 | 118.3° | 173.0° |
| C11 | N23 | C18 | H23 | 180.0° | 180.0° |
| N23 | C11 | C16 | H161 | 32.9° | 60.0° |
| N23 | C11 | C16 | H162 | 86.9° | 60.0° |
| C11 | N23 | C18 | H181 | 2.1° | 67.0° |
| C11 | N23 | C18 | H182 | 121.3° | 53.1° |
| O26 | C11 | N23 | C18 | 0.8° | 0.1° |
| O26 | C11 | C16 | H161 | 147.0° | 120.1° |
| O26 | C11 | C16 | H162 | 93.2° | 119.9° |
| O26 | C11 | N23 | H23 | 179.2° | 179.9° |
| O27 | C12 | O28 | H121 | 120.5° | 118.6° |
| O27 | C12 | O28 | H122 | 120.5° | 118.6° |
| O27 | C12 | H121 | H122 | 118.6° | 122.9° |
| O28 | C12 | H121 | H122 | 118.5° | 122.8° |
| C13 | C19 | C14 | C17 | 123.4° | 120.1° |
| C13 | C19 | C14 | H19 | 118.6° | 120.0° |
| C13 | C19 | C17 | H19 | 119.5° | 120.0° |
| C13 | C19 | C17 | C20 | 56.5° | 177.6° |
| C19 | C13 | H131 | H132 | 120.0° | 120.0° |
| C19 | C13 | H131 | H133 | 120.0° | 119.9° |
| C19 | C13 | H132 | H133 | 120.0° | 119.9° |
| C13 | C19 | C14 | H141 | 180.0° | 175.4° |
| C13 | C19 | C14 | H142 | 60.0° | 55.5° |
| C13 | C19 | C14 | H143 | 60.0° | 64.6° |
| C13 | C19 | C17 | H171 | 177.3° | 62.3° |
| C13 | C19 | C17 | H172 | 64.2° | 57.6° |
| C14 | C19 | C17 | H19 | 118.0° | 120.0° |
| C14 | C19 | C17 | C20 | 179.1° | 62.4° |
| C14 | C19 | C13 | H131 | 180.0° | 55.0° |
| C14 | C19 | C13 | H132 | 60.0° | 175.1° |
| C14 | C19 | C13 | H133 | 60.0° | 65.0° |
| C19 | C14 | H141 | H142 | 120.0° | 120.0° |
| C19 | C14 | H141 | H143 | 120.0° | 120.0° |
| C19 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C19 | C17 | H171 | 60.1° | 57.7° |
| C14 | C19 | C17 | H172 | 58.3° | 177.7° |
| C15 | C20 | C17 | C19 | 58.2° | 172.8° |
| C15 | C20 | C17 | C18 | 120.7° | 120.0° |
| C15 | C20 | C17 | H20 | 120.4° | 120.0° |
| C15 | C20 | C18 | H20 | 120.1° | 120.0° |
| C15 | C20 | C18 | N23 | 52.5° | 170.6° |
| C20 | C15 | H151 | H152 | 117.3° | 120.0° |
| C15 | C20 | C17 | H171 | 62.6° | 52.7° |
| C15 | C20 | C17 | H172 | 179.0° | 67.2° |
| C15 | C20 | C18 | H181 | 172.8° | 50.7° |
| C15 | C20 | C18 | H182 | 67.9° | 69.4° |
| C19 | C17 | C20 | H171 | 120.8° | 120.0° |
| C19 | C17 | C20 | H172 | 120.8° | 120.0° |
| C19 | C17 | C20 | C18 | 178.9° | 67.2° |
| C17 | C19 | C13 | H131 | 58.0° | 175.1° |
| C17 | C19 | C13 | H132 | 62.0° | 64.9° |
| C17 | C19 | C13 | H133 | 178.0° | 55.1° |
| C17 | C19 | C14 | H141 | 56.6° | 64.5° |
| C17 | C19 | C14 | H142 | 176.6° | 175.5° |
| C17 | C19 | C14 | H143 | 63.4° | 55.5° |
| C19 | C17 | C20 | H20 | 62.2° | 52.8° |
| C19 | C17 | H171 | H172 | 117.5° | 120.0° |
| C17 | C20 | C18 | H20 | 118.8° | 120.0° |
| C17 | C20 | C18 | N23 | 68.7° | 69.3° |
| C17 | C20 | C15 | H151 | 59.6° | 65.6° |
| C17 | C20 | C15 | H152 | 58.6° | 54.4° |
| C20 | C17 | C19 | H19 | 62.9° | 57.6° |
| C20 | C17 | H171 | H172 | 117.5° | 120.0° |
| C17 | C20 | C18 | H181 | 51.7° | 170.7° |
| C17 | C20 | C18 | H182 | 171.0° | 50.6° |
| C20 | C18 | N23 | H181 | 120.4° | 120.0° |
| C20 | C18 | N23 | H182 | 120.4° | 119.9° |
| C18 | C20 | C15 | H151 | 60.0° | 54.5° |
| C18 | C20 | C15 | H152 | 178.2° | 174.4° |
| C20 | C18 | N23 | H23 | 61.7° | 7.0° |
| C18 | C20 | C17 | H171 | 58.1° | 172.8° |
| C18 | C20 | C17 | H172 | 60.3° | 52.8° |
| C20 | C18 | H181 | H182 | 118.9° | 120.0° |
| N23 | C18 | C20 | H20 | 172.5° | 50.6° |
| N23 | C18 | H181 | H182 | 118.9° | 120.0° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H3 | C3 | N22 | H22 | 0.0° | 0.2° |
| H22 | N22 | C4 | H4 | 0.1° | 0.1° |
| H151 | C15 | C20 | H20 | 180.0° | 174.5° |
| H152 | C15 | C20 | H20 | 61.7° | 65.5° |
| H23 | N23 | C18 | H181 | 178.0° | 113.0° |
| H23 | N23 | C18 | H182 | 58.7° | 127.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| H131 | C13 | C19 | H19 | 61.4° | 64.9° |
| H132 | C13 | C19 | H19 | 178.6° | 55.1° |
| H133 | C13 | C19 | H19 | 58.6° | 175.1° |
| H19 | C19 | C14 | H141 | 61.4° | 55.4° |
| H19 | C19 | C14 | H142 | 58.6° | 64.5° |
| H19 | C19 | C14 | H143 | 178.6° | 175.4° |
| H19 | C19 | C17 | H171 | 57.9° | 177.7° |
| H19 | C19 | C17 | H172 | 176.3° | 62.4° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H20 | C20 | C17 | H171 | 177.0° | 67.2° |
| H20 | C20 | C17 | H172 | 58.6° | 172.8° |
| H20 | C20 | C18 | H181 | 67.1° | 69.3° |
| H20 | C20 | C18 | H182 | 52.2° | 170.6° |
