225
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C14 | O2 | sing | 1.43Å | 1.44Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| O2 | C13 | sing | 1.35Å | 1.37Å | |
| C13 | O1 | doub | 1.22Å | 1.23Å | |
| C13 | C2 | sing | 1.41Å | 1.54Å | |
| C2 | C1 | doub | 1.34Å | 1.40Å | |
| C2 | C3 | sing | 1.50Å | 1.55Å | |
| C1 | C12 | sing | 1.51Å | 1.53Å | |
| C1 | N1 | sing | 1.37Å | 1.35Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N1 | C5 | sing | 1.37Å | 1.35Å | |
| C5 | C4 | doub | 1.34Å | 1.40Å | |
| C5 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.50Å | 1.55Å | |
| C4 | C16 | sing | 1.41Å | 1.54Å | |
| C16 | O4 | sing | 1.35Å | 1.37Å | |
| C16 | O3 | doub | 1.22Å | 1.23Å | |
| O4 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C3 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | CL1 | sing | 1.74Å | 1.73Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | CL2 | sing | 1.74Å | 1.73Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.4° |
| C15 | C14 | O2 | 110.2° | 109.4° |
| C15 | C14 | H141 | 109.2° | 109.4° |
| C15 | C14 | H142 | 109.2° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| O2 | C14 | H141 | 109.2° | 109.5° |
| O2 | C14 | H142 | 109.2° | 109.5° |
| C14 | O2 | C13 | 119.1° | 116.9° |
| H141 | C14 | H142 | 109.7° | 109.5° |
| O2 | C13 | O1 | 121.1° | 120.0° |
| O2 | C13 | C2 | 118.4° | 120.0° |
| O1 | C13 | C2 | 120.4° | 120.0° |
| C13 | C2 | C1 | 124.4° | 119.3° |
| C13 | C2 | C3 | 119.4° | 119.3° |
| C1 | C2 | C3 | 116.1° | 121.4° |
| C2 | C1 | C12 | 124.4° | 119.6° |
| C2 | C1 | N1 | 119.6° | 120.8° |
| C2 | C3 | C4 | 111.6° | 110.7° |
| C2 | C3 | C6 | 117.3° | 109.3° |
| C2 | C3 | H19 | 105.3° | 109.2° |
| C12 | C1 | N1 | 115.9° | 119.6° |
| C1 | C12 | H121 | 109.5° | 109.5° |
| C1 | C12 | H122 | 109.5° | 109.5° |
| C1 | C12 | H123 | 109.5° | 109.5° |
| C1 | N1 | C5 | 126.9° | 120.3° |
| C1 | N1 | H18 | 116.5° | 119.8° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| N1 | C5 | C4 | 119.4° | 120.8° |
| N1 | C5 | C18 | 116.5° | 119.6° |
| C5 | N1 | H18 | 116.6° | 119.9° |
| C4 | C5 | C18 | 123.8° | 119.6° |
| C5 | C4 | C3 | 115.9° | 121.4° |
| C5 | C4 | C16 | 123.8° | 119.3° |
| C5 | C18 | H181 | 109.5° | 109.4° |
| C5 | C18 | H182 | 109.5° | 109.5° |
| C5 | C18 | H183 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| C3 | C4 | C16 | 119.7° | 119.3° |
| C4 | C3 | C6 | 117.1° | 109.4° |
| C4 | C3 | H19 | 105.5° | 109.1° |
| C4 | C16 | O4 | 119.0° | 120.0° |
| C4 | C16 | O3 | 120.3° | 120.0° |
| O4 | C16 | O3 | 120.7° | 120.0° |
| C16 | O4 | C17 | 118.4° | 117.0° |
| O4 | C17 | H171 | 109.5° | 109.4° |
| O4 | C17 | H172 | 109.4° | 109.5° |
| O4 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| C3 | C6 | C7 | 118.6° | 120.0° |
| C3 | C6 | C11 | 123.1° | 120.0° |
| C6 | C3 | H19 | 97.5° | 109.2° |
| C7 | C6 | C11 | 118.2° | 120.0° |
| C6 | C7 | C8 | 122.5° | 120.1° |
| C6 | C7 | H7 | 118.7° | 120.0° |
| C6 | C11 | C10 | 119.8° | 120.0° |
| C6 | C11 | CL2 | 122.1° | 120.0° |
| C8 | C7 | H7 | 118.7° | 120.0° |
| C7 | C8 | C9 | 118.4° | 120.0° |
| C7 | C8 | H8 | 120.8° | 120.0° |
| C9 | C8 | H8 | 120.8° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | CL1 | 115.8° | 120.0° |
| C9 | C10 | C11 | 120.6° | 119.9° |
| CL1 | C10 | C11 | 123.6° | 120.0° |
| C10 | C11 | CL2 | 118.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C14 | O2 | H141 | 120.0° | 120.0° |
| C15 | C14 | O2 | H142 | 120.0° | 119.9° |
| C15 | C14 | H141 | H142 | 119.7° | 119.9° |
| C15 | C14 | O2 | C13 | 177.0° | 180.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H151 | C15 | C14 | O2 | 180.0° | 180.0° |
| H151 | C15 | C14 | H141 | 60.0° | 60.0° |
| H151 | C15 | C14 | H142 | 60.0° | 60.0° |
| H152 | C15 | C14 | O2 | 60.0° | 60.0° |
| H152 | C15 | C14 | H141 | 60.0° | 60.0° |
| H152 | C15 | C14 | H142 | 180.0° | 180.0° |
| H153 | C15 | C14 | O2 | 60.0° | 60.0° |
| H153 | C15 | C14 | H141 | 180.0° | 180.0° |
| H153 | C15 | C14 | H142 | 60.0° | 60.0° |
| O2 | C14 | H141 | H142 | 119.7° | 120.1° |
| C14 | O2 | C13 | O1 | 2.1° | 0.1° |
| C14 | O2 | C13 | C2 | 179.8° | 180.0° |
| H141 | C14 | O2 | C13 | 57.0° | 60.0° |
| H142 | C14 | O2 | C13 | 62.9° | 60.1° |
| O2 | C13 | O1 | C2 | 177.6° | 179.9° |
| O2 | C13 | C2 | C1 | 147.9° | 74.2° |
| O2 | C13 | C2 | C3 | 33.3° | 105.5° |
| O1 | C13 | C2 | C1 | 34.5° | 105.7° |
| O1 | C13 | C2 | C3 | 144.3° | 74.5° |
| C13 | C2 | C1 | C3 | 178.9° | 179.7° |
| C13 | C2 | C1 | C12 | 21.9° | 0.4° |
| C13 | C2 | C1 | N1 | 161.5° | 179.6° |
| C13 | C2 | C3 | C4 | 144.8° | 163.7° |
| C13 | C2 | C3 | C6 | 76.1° | 75.8° |
| C13 | C2 | C3 | H19 | 30.9° | 43.6° |
| C2 | C1 | C12 | N1 | 176.8° | 180.0° |
| C2 | C1 | C12 | H121 | 180.0° | 87.4° |
| C2 | C1 | C12 | H122 | 60.0° | 152.6° |
| C2 | C1 | C12 | H123 | 60.0° | 32.6° |
| C2 | C1 | N1 | C5 | 0.3° | 17.8° |
| C1 | C2 | C3 | C4 | 34.1° | 16.6° |
| C1 | C2 | C3 | C6 | 104.9° | 103.9° |
| C2 | C1 | N1 | H18 | 179.7° | 162.4° |
| C1 | C2 | C3 | H19 | 148.0° | 136.7° |
| C3 | C2 | C1 | C12 | 159.3° | 179.3° |
| C3 | C2 | C1 | N1 | 17.4° | 0.6° |
| C2 | C3 | C4 | C5 | 35.7° | 16.6° |
| C2 | C3 | C4 | C6 | 139.1° | 120.4° |
| C2 | C3 | C4 | H19 | 113.8° | 120.2° |
| C2 | C3 | C4 | C16 | 135.3° | 163.6° |
| C2 | C3 | C6 | H19 | 111.5° | 119.4° |
| C2 | C3 | C6 | C7 | 66.2° | 60.0° |
| C2 | C3 | C6 | C11 | 112.7° | 119.7° |
| C1 | C12 | H121 | H122 | 120.0° | 120.1° |
| C1 | C12 | H121 | H123 | 120.0° | 120.0° |
| C1 | C12 | H122 | H123 | 120.0° | 120.0° |
| C12 | C1 | N1 | C5 | 177.3° | 162.3° |
| C12 | C1 | N1 | H18 | 2.7° | 17.6° |
| N1 | C1 | C12 | H121 | 3.2° | 92.6° |
| N1 | C1 | C12 | H122 | 123.2° | 27.5° |
| N1 | C1 | C12 | H123 | 116.8° | 147.4° |
| C1 | N1 | C5 | H18 | 180.0° | 179.9° |
| C1 | N1 | C5 | C4 | 1.4° | 17.7° |
| C1 | N1 | C5 | C18 | 173.2° | 162.3° |
| H121 | C12 | H122 | H123 | 120.0° | 120.0° |
| N1 | C5 | C4 | C18 | 174.2° | 180.0° |
| N1 | C5 | C18 | H181 | 180.0° | 0.0° |
| N1 | C5 | C18 | H182 | 60.0° | 120.0° |
| N1 | C5 | C18 | H183 | 60.0° | 120.0° |
| N1 | C5 | C4 | C3 | 20.6° | 0.7° |
| N1 | C5 | C4 | C16 | 149.9° | 179.6° |
| C4 | C5 | C18 | H181 | 5.7° | 180.0° |
| C4 | C5 | C18 | H182 | 125.7° | 60.0° |
| C4 | C5 | C18 | H183 | 114.3° | 60.1° |
| C5 | C4 | C3 | C16 | 171.0° | 179.8° |
| C5 | C4 | C16 | O4 | 163.8° | 180.0° |
| C5 | C4 | C16 | O3 | 18.3° | 0.0° |
| C5 | C4 | C3 | C6 | 103.4° | 103.8° |
| C4 | C5 | N1 | H18 | 178.6° | 162.4° |
| C5 | C4 | C3 | H19 | 149.5° | 136.8° |
| C5 | C18 | H181 | H182 | 120.0° | 120.0° |
| C5 | C18 | H181 | H183 | 120.0° | 120.0° |
| C5 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C5 | C4 | C3 | 153.6° | 179.3° |
| C18 | C5 | C4 | C16 | 35.9° | 0.4° |
| C18 | C5 | N1 | H18 | 6.8° | 17.6° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| C3 | C4 | C16 | O4 | 26.0° | 0.2° |
| C3 | C4 | C16 | O3 | 152.0° | 179.7° |
| C4 | C3 | C6 | H19 | 111.7° | 119.3° |
| C4 | C3 | C6 | C7 | 70.6° | 61.3° |
| C4 | C3 | C6 | C11 | 110.5° | 119.0° |
| C4 | C16 | O4 | O3 | 177.9° | 180.0° |
| C4 | C16 | O4 | C17 | 179.8° | 180.0° |
| C16 | C4 | C3 | C6 | 85.6° | 75.9° |
| C16 | C4 | C3 | H19 | 21.5° | 43.4° |
| C16 | O4 | C17 | H171 | 180.0° | 180.0° |
| C16 | O4 | C17 | H172 | 60.0° | 60.0° |
| C16 | O4 | C17 | H173 | 60.0° | 60.0° |
| O3 | C16 | O4 | C17 | 2.2° | 0.0° |
| O4 | C17 | H171 | H172 | 120.0° | 120.0° |
| O4 | C17 | H171 | H173 | 120.0° | 120.0° |
| O4 | C17 | H172 | H173 | 120.0° | 120.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| C3 | C6 | C7 | C11 | 178.9° | 179.7° |
| C3 | C6 | C7 | C8 | 178.7° | 180.0° |
| C3 | C6 | C7 | H7 | 1.3° | 0.1° |
| C3 | C6 | C11 | C10 | 178.9° | 179.8° |
| C3 | C6 | C11 | CL2 | 0.3° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.6° |
| C7 | C6 | C11 | CL2 | 179.2° | 179.7° |
| C7 | C6 | C3 | H19 | 177.7° | 179.4° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | C9 | 0.5° | 0.6° |
| C6 | C11 | C10 | CL1 | 176.6° | 179.7° |
| C6 | C11 | C10 | CL2 | 179.3° | 179.7° |
| C11 | C6 | C3 | H19 | 1.2° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | CL1 | 176.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| H8 | C8 | C9 | C10 | 179.7° | 180.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.0° |
| C9 | C10 | CL1 | C11 | 177.2° | 179.7° |
| C9 | C10 | C11 | CL2 | 178.8° | 179.7° |
| H9 | C9 | C10 | CL1 | 3.4° | 0.0° |
| H9 | C9 | C10 | C11 | 179.3° | 179.7° |
| CL1 | C10 | C11 | CL2 | 4.1° | 0.0° |
