JUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.36Å | |
| C6 | O17 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | CAD | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| CAD | NAB | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | 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 | |
| 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 | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.0° | 120.0° |
| C1 | C2 | C3 | 118.7° | 120.2° |
| C1 | C2 | C14 | 120.4° | 119.9° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | O17 | 119.0° | 120.1° |
| C6 | C1 | H1 | 119.5° | 120.0° |
| C3 | C2 | C14 | 120.8° | 119.9° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C2 | C14 | C15 | 110.4° | 109.5° |
| C2 | C14 | H141 | 109.2° | 109.4° |
| C2 | C14 | H142 | 109.3° | 109.4° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C4 | C5 | O7 | 118.8° | 120.1° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C6 | C5 | O7 | 121.5° | 120.1° |
| C5 | C6 | O17 | 121.2° | 120.1° |
| C5 | O7 | C8 | 116.3° | 118.0° |
| C6 | O17 | H17 | 109.5° | 114.0° |
| C9 | C8 | C13 | 119.8° | 119.7° |
| C9 | C8 | O7 | 120.2° | 120.2° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C8 | C9 | H9 | 120.0° | 119.9° |
| C13 | C8 | O7 | 119.9° | 120.1° |
| C8 | C13 | C12 | 120.6° | 119.6° |
| C8 | C13 | CAD | 122.0° | 120.2° |
| C9 | C10 | C11 | 119.6° | 120.4° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.2° | 119.8° |
| C10 | C11 | C12 | 121.1° | 120.3° |
| C11 | C10 | H10 | 120.2° | 119.8° |
| C10 | C11 | H11 | 119.4° | 119.8° |
| C11 | C12 | C13 | 118.9° | 119.9° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C11 | C12 | H12 | 120.6° | 120.1° |
| C12 | C13 | CAD | 117.4° | 120.2° |
| C13 | C12 | H12 | 120.5° | 120.0° |
| C13 | CAD | NAB | 179.3° | 180.0° |
| C14 | C15 | C16 | 109.6° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.2° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.5° |
| C15 | C16 | C17 | 112.0° | 109.5° |
| C16 | C15 | H151 | 109.4° | 109.5° |
| C16 | C15 | H152 | 109.5° | 109.5° |
| C15 | C16 | H161 | 108.8° | 109.4° |
| C15 | C16 | H162 | 108.8° | 109.4° |
| C16 | C17 | C18 | 112.9° | 109.5° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C17 | C16 | H162 | 108.8° | 109.5° |
| C16 | C17 | H171 | 108.6° | 109.4° |
| C16 | C17 | H172 | 108.6° | 109.4° |
| C17 | C18 | C19 | 110.8° | 109.5° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C18 | C17 | H172 | 108.6° | 109.5° |
| C17 | C18 | H181 | 109.1° | 109.5° |
| C17 | C18 | H182 | 109.2° | 109.4° |
| C19 | C18 | H181 | 109.2° | 109.5° |
| C19 | C18 | H182 | 109.1° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.4° |
| C18 | C19 | H192 | 109.5° | 109.4° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 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 | C3 | C14 | 177.2° | 180.0° |
| C1 | C2 | C3 | C4 | 3.7° | 0.0° |
| C2 | C1 | C6 | C5 | 3.7° | 0.0° |
| C2 | C1 | C6 | O17 | 175.4° | 180.0° |
| C1 | C2 | C14 | C15 | 74.7° | 90.0° |
| C1 | C2 | C3 | H3 | 176.2° | 180.0° |
| C1 | C2 | C14 | H141 | 45.4° | 150.0° |
| C1 | C2 | C14 | H142 | 165.2° | 30.0° |
| C6 | C1 | C2 | C3 | 3.5° | 0.0° |
| C6 | C1 | C2 | C14 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 3.9° | 0.0° |
| C1 | C6 | C5 | O17 | 179.1° | 180.0° |
| C1 | C6 | C5 | O7 | 177.9° | 180.0° |
| C1 | C6 | O17 | H17 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.1° | 0.0° |
| C3 | C2 | C14 | C15 | 102.5° | 90.0° |
| C3 | C2 | C1 | H1 | 176.4° | 179.7° |
| C3 | C2 | C14 | H141 | 137.4° | 30.0° |
| C3 | C2 | C14 | H142 | 17.7° | 150.0° |
| C2 | C3 | C4 | H4 | 175.9° | 180.0° |
| C14 | C2 | C3 | C4 | 179.0° | 180.0° |
| C2 | C14 | C15 | H141 | 120.1° | 120.0° |
| C2 | C14 | C15 | H142 | 120.1° | 120.0° |
| C2 | C14 | C15 | C16 | 122.1° | 180.0° |
| C14 | C2 | C1 | H1 | 0.8° | 0.3° |
| C14 | C2 | C3 | H3 | 1.0° | 0.0° |
| C2 | C14 | H141 | H142 | 119.6° | 119.9° |
| C2 | C14 | C15 | H151 | 2.1° | 60.0° |
| C2 | C14 | C15 | H152 | 117.9° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.1° | 0.0° |
| C3 | C4 | C5 | O7 | 178.3° | 180.0° |
| C4 | C5 | C6 | O7 | 174.0° | 180.0° |
| C4 | C5 | C6 | O17 | 175.2° | 179.9° |
| C4 | C5 | O7 | C8 | 104.2° | 99.0° |
| C5 | C4 | C3 | H3 | 175.9° | 180.0° |
| C6 | C5 | O7 | C8 | 81.8° | 81.0° |
| C5 | C6 | C1 | H1 | 176.3° | 179.7° |
| C6 | C5 | C4 | H4 | 175.9° | 180.0° |
| C5 | C6 | O17 | H17 | 0.9° | 90.0° |
| O7 | C5 | C6 | O17 | 1.2° | 0.0° |
| C5 | O7 | C8 | C9 | 7.2° | 5.7° |
| C5 | O7 | C8 | C13 | 176.2° | 174.6° |
| O7 | C5 | C4 | H4 | 1.7° | 0.1° |
| O17 | C6 | C1 | H1 | 4.6° | 0.2° |
| C9 | C8 | C13 | O7 | 176.6° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 3.4° | 0.0° |
| C9 | C8 | C13 | C12 | 2.4° | 0.1° |
| C9 | C8 | C13 | CAD | 179.5° | 180.0° |
| C8 | C9 | C10 | H10 | 176.6° | 180.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C13 | C12 | C11 | 1.3° | 0.1° |
| C8 | C13 | C12 | CAD | 178.2° | 179.9° |
| C8 | C13 | CAD | NAB | 55.3° | 59.5° |
| C13 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 178.8° | 179.9° |
| O7 | C8 | C9 | C10 | 176.6° | 179.7° |
| O7 | C8 | C13 | C12 | 179.0° | 179.8° |
| O7 | C8 | C13 | CAD | 2.9° | 0.3° |
| O7 | C8 | C9 | H9 | 3.4° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 4.6° | 0.0° |
| C9 | C10 | C11 | H11 | 175.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.2° | 0.1° |
| C11 | C10 | C9 | H9 | 176.6° | 179.9° |
| C10 | C11 | C12 | H12 | 177.7° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | CAD | 179.5° | 180.0° |
| C12 | C11 | C10 | H10 | 175.4° | 180.0° |
| C12 | C13 | CAD | NAB | 122.9° | 120.4° |
| C13 | C12 | C11 | H11 | 177.8° | 179.9° |
| CAD | C13 | C12 | H12 | 0.6° | 0.0° |
| C14 | C15 | C16 | H151 | 120.0° | 120.0° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 148.0° | 180.0° |
| C15 | C14 | H141 | H142 | 119.6° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | C16 | H161 | 27.7° | 60.0° |
| C14 | C15 | C16 | H162 | 91.6° | 60.0° |
| C15 | C16 | C17 | H161 | 120.4° | 120.0° |
| C15 | C16 | C17 | H162 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 55.3° | 180.0° |
| C16 | C15 | C14 | H141 | 117.7° | 60.0° |
| C16 | C15 | C14 | H142 | 2.0° | 60.0° |
| C16 | C15 | H151 | H152 | 120.0° | 120.0° |
| C15 | C16 | H161 | H162 | 118.8° | 119.9° |
| C15 | C16 | C17 | H171 | 65.2° | 60.0° |
| C15 | C16 | C17 | H172 | 175.8° | 60.0° |
| C16 | C17 | C18 | H171 | 120.5° | 120.0° |
| C16 | C17 | C18 | H172 | 120.5° | 120.0° |
| C16 | C17 | C18 | C19 | 144.3° | NaN° |
| C17 | C16 | C15 | H151 | 91.9° | 60.0° |
| C17 | C16 | C15 | H152 | 28.0° | 60.0° |
| C17 | C16 | H161 | H162 | 118.8° | 120.1° |
| C16 | C17 | H171 | H172 | 118.4° | 120.0° |
| C16 | C17 | C18 | H181 | 24.0° | 60.0° |
| C16 | C17 | C18 | H182 | 95.5° | 60.0° |
| C17 | C18 | C19 | H181 | 120.2° | 120.0° |
| C17 | C18 | C19 | H182 | 120.2° | 119.9° |
| C18 | C17 | C16 | H161 | 175.7° | 60.0° |
| C18 | C17 | C16 | H162 | 65.1° | 60.0° |
| C18 | C17 | H171 | H172 | 118.4° | 120.0° |
| C17 | C18 | H181 | H182 | 119.4° | 119.9° |
| C17 | C18 | C19 | H191 | 180.0° | 180.0° |
| C17 | C18 | C19 | H192 | 60.0° | 60.0° |
| C17 | C18 | C19 | H193 | 60.0° | 60.0° |
| C19 | C18 | C17 | H171 | 95.2° | 60.0° |
| C19 | C18 | C17 | H172 | 23.8° | 60.0° |
| C19 | C18 | H181 | H182 | 119.4° | 120.1° |
| C18 | C19 | H191 | H192 | 120.0° | 119.9° |
| C18 | C19 | H191 | H193 | 120.0° | 120.0° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 4.1° | 0.0° |
| H141 | C14 | C15 | H151 | 122.2° | 180.0° |
| H141 | C14 | C15 | H152 | 2.3° | 60.0° |
| H142 | C14 | C15 | H151 | 118.0° | 60.0° |
| H142 | C14 | C15 | H152 | 122.0° | 180.0° |
| H9 | C9 | C10 | H10 | 3.4° | 0.1° |
| H10 | C10 | C11 | H11 | 4.6° | 0.0° |
| H11 | C11 | C12 | H12 | 2.2° | 0.1° |
| H151 | C15 | C16 | H161 | 147.7° | 180.0° |
| H151 | C15 | C16 | H162 | 28.5° | 60.0° |
| H152 | C15 | C16 | H161 | 92.3° | 60.0° |
| H152 | C15 | C16 | H162 | 148.4° | 180.0° |
| H161 | C16 | C17 | H171 | 55.1° | 180.0° |
| H161 | C16 | C17 | H172 | 63.8° | 60.0° |
| H162 | C16 | C17 | H171 | 174.4° | 60.0° |
| H162 | C16 | C17 | H172 | 55.4° | 180.0° |
| H171 | C17 | C18 | H181 | 144.5° | 179.9° |
| H171 | C17 | C18 | H182 | 25.0° | 59.9° |
| H172 | C17 | C18 | H181 | 96.5° | 60.0° |
| H172 | C17 | C18 | H182 | 144.0° | 180.0° |
| H181 | C18 | C19 | H191 | 59.8° | 60.0° |
| H181 | C18 | C19 | H192 | 179.8° | 180.0° |
| H181 | C18 | C19 | H193 | 60.2° | 60.0° |
| H182 | C18 | C19 | H191 | 59.8° | 60.0° |
| H182 | C18 | C19 | H192 | 60.2° | 59.9° |
| H182 | C18 | C19 | H193 | 179.8° | 179.9° |
| H191 | C19 | H192 | H193 | 119.9° | 120.1° |
