976
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C7 | sing | 1.31Å | 1.36Å | Aromatic |
| CL | C1 | sing | 1.74Å | 1.79Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| O2 | C12 | sing | 1.34Å | 1.32Å | |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.49Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.42Å | 1.48Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| C7 | C16 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.39Å | 1.47Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.48Å | |
| C9 | C10 | sing | 1.48Å | 1.48Å | Aromatic |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N | C7 | 122.8° | 121.8° |
| N | C4 | C3 | 121.6° | 121.0° |
| N | C4 | C5 | 120.6° | 119.9° |
| N | C7 | C8 | 121.5° | 121.9° |
| N | C7 | C16 | 119.8° | 119.1° |
| CL | C1 | C2 | 121.1° | 119.6° |
| CL | C1 | C6 | 117.6° | 119.6° |
| C2 | C1 | C6 | 121.4° | 120.8° |
| C1 | C2 | C3 | 121.4° | 121.0° |
| C1 | C2 | H2 | 119.3° | 119.5° |
| C1 | C6 | C5 | 118.9° | 119.6° |
| C1 | C6 | H6 | 120.6° | 120.2° |
| O1 | C12 | O2 | 117.3° | 120.0° |
| O1 | C12 | C11 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.8° |
| C3 | C2 | H2 | 119.3° | 119.5° |
| C2 | C3 | H3 | 120.1° | 120.2° |
| O2 | C12 | C11 | 121.9° | 120.0° |
| C12 | O2 | HO2 | 109.5° | 117.0° |
| C3 | C4 | C5 | 117.8° | 119.1° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C4 | C5 | C6 | 120.8° | 119.7° |
| C4 | C5 | C9 | 119.0° | 118.9° |
| C6 | C5 | C9 | 120.1° | 121.4° |
| C5 | C6 | H6 | 120.6° | 120.2° |
| C5 | C9 | C8 | 117.6° | 117.8° |
| C5 | C9 | C10 | 120.6° | 121.1° |
| C8 | C7 | C16 | 118.7° | 119.0° |
| C7 | C8 | C9 | 118.4° | 119.6° |
| C7 | C8 | C11 | 122.9° | 120.2° |
| C7 | C16 | H16 | 109.5° | 109.5° |
| C7 | C16 | H16A | 109.5° | 109.5° |
| C7 | C16 | H16B | 109.5° | 109.5° |
| C9 | C8 | C11 | 118.7° | 120.2° |
| C8 | C9 | C10 | 121.8° | 121.1° |
| C8 | C11 | C12 | 107.8° | 109.5° |
| C8 | C11 | C13 | 109.7° | 109.5° |
| C8 | C11 | H11 | 111.5° | 109.5° |
| C9 | C10 | C17 | 121.5° | 120.2° |
| C9 | C10 | C21 | 117.7° | 120.2° |
| C17 | C10 | C21 | 120.8° | 119.7° |
| C10 | C17 | C18 | 118.9° | 119.9° |
| C10 | C17 | H17 | 120.6° | 120.0° |
| C10 | C21 | C20 | 120.1° | 119.9° |
| C10 | C21 | H21 | 119.9° | 120.0° |
| C12 | C11 | C13 | 112.5° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C13 | C14 | 111.2° | 109.5° |
| C13 | C11 | H11 | 106.7° | 109.4° |
| C11 | C13 | H13 | 108.9° | 109.4° |
| C11 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | C15 | 111.8° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.5° |
| C13 | C14 | H14A | 108.7° | 109.5° |
| C15 | C14 | H14 | 108.7° | 109.4° |
| C15 | C14 | H14A | 108.7° | 109.4° |
| C14 | C15 | H15 | 109.5° | 109.4° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C18 | C17 | H17 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.6° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C19 | C18 | H18 | 119.6° | 119.9° |
| C18 | C19 | H19 | 120.1° | 119.8° |
| C19 | C20 | C21 | 119.5° | 120.1° |
| C20 | C19 | H19 | 120.1° | 119.9° |
| C19 | C20 | H20 | 120.2° | 119.9° |
| C21 | C20 | H20 | 120.2° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.1° |
| H13 | C13 | H13A | 110.0° | 109.4° |
| H14 | C14 | H14A | 110.2° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C3 | C2 | 179.9° | 180.0° |
| N | C4 | C3 | C5 | 180.0° | 179.9° |
| N | C4 | C5 | C6 | 180.0° | 180.0° |
| N | C4 | C5 | C9 | 0.5° | 0.1° |
| C4 | N | C7 | C8 | 0.2° | 0.0° |
| C4 | N | C7 | C16 | 180.0° | 180.0° |
| N | C4 | C3 | H3 | 0.1° | 0.1° |
| C7 | N | C4 | C3 | 179.8° | 180.0° |
| C7 | N | C4 | C5 | 0.2° | 0.0° |
| N | C7 | C8 | C16 | 179.8° | 180.0° |
| N | C7 | C8 | C9 | 0.6° | 0.1° |
| N | C7 | C8 | C11 | 179.9° | 180.0° |
| N | C7 | C16 | H16 | 0.0° | 90.0° |
| N | C7 | C16 | H16A | 120.0° | 150.0° |
| N | C7 | C16 | H16B | 120.0° | 30.0° |
| CL | C1 | C2 | C6 | 179.8° | 180.0° |
| CL | C1 | C2 | C3 | 179.6° | 180.0° |
| CL | C1 | C6 | C5 | 179.7° | 180.0° |
| CL | C1 | C2 | H2 | 0.4° | 0.0° |
| CL | C1 | C6 | H6 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 179.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| O1 | C12 | O2 | C11 | 179.9° | 180.0° |
| O1 | C12 | C11 | C8 | 34.2° | 0.0° |
| O1 | C12 | C11 | C13 | 155.2° | 120.0° |
| O1 | C12 | O2 | HO2 | 0.0° | 0.0° |
| O1 | C12 | C11 | H11 | 86.8° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| O2 | C12 | C11 | C8 | 145.9° | 180.0° |
| O2 | C12 | C11 | C13 | 24.8° | 60.0° |
| O2 | C12 | C11 | H11 | 93.1° | 60.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | C9 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C9 | 179.5° | 180.0° |
| C4 | C5 | C9 | C8 | 0.9° | 0.1° |
| C4 | C5 | C9 | C10 | 179.1° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C6 | C5 | C9 | C8 | 179.6° | 179.9° |
| C6 | C5 | C9 | C10 | 1.4° | 0.0° |
| C5 | C9 | C8 | C7 | 1.0° | 0.1° |
| C5 | C9 | C8 | C10 | 178.2° | 180.0° |
| C5 | C9 | C8 | C11 | 179.8° | 180.0° |
| C5 | C9 | C10 | C17 | 100.7° | 65.0° |
| C5 | C9 | C10 | C21 | 78.8° | 115.3° |
| C9 | C5 | C6 | H6 | 0.6° | 0.0° |
| C7 | C8 | C9 | C11 | 179.3° | 179.9° |
| C7 | C8 | C9 | C10 | 179.2° | 180.0° |
| C7 | C8 | C11 | C12 | 71.6° | 60.0° |
| C7 | C8 | C11 | C13 | 51.2° | 60.0° |
| C7 | C8 | C11 | H11 | 169.2° | 180.0° |
| C8 | C7 | C16 | H16 | 179.8° | 90.1° |
| C8 | C7 | C16 | H16A | 59.8° | 30.0° |
| C8 | C7 | C16 | H16B | 60.2° | 150.0° |
| C16 | C7 | C8 | C9 | 179.5° | 180.0° |
| C16 | C7 | C8 | C11 | 0.3° | 0.0° |
| C7 | C16 | H16 | H16A | 120.0° | 120.0° |
| C7 | C16 | H16 | H16B | 120.0° | 120.0° |
| C7 | C16 | H16A | H16B | 120.0° | 120.0° |
| C8 | C9 | C10 | C17 | 81.1° | 115.0° |
| C8 | C9 | C10 | C21 | 99.3° | 64.8° |
| C9 | C8 | C11 | C12 | 107.6° | 120.1° |
| C9 | C8 | C11 | C13 | 129.5° | 119.9° |
| C9 | C8 | C11 | H11 | 11.6° | 0.0° |
| C11 | C8 | C9 | C10 | 1.6° | 0.0° |
| C8 | C11 | C12 | C13 | 121.0° | 120.0° |
| C8 | C11 | C12 | H11 | 121.0° | 120.0° |
| C8 | C11 | C13 | H11 | 121.0° | 120.0° |
| C8 | C11 | C13 | C14 | 79.6° | 175.0° |
| C8 | C11 | C13 | H13 | 160.3° | 65.0° |
| C8 | C11 | C13 | H13A | 40.4° | 55.0° |
| C9 | C10 | C17 | C21 | 179.5° | 179.7° |
| C9 | C10 | C17 | C18 | 179.7° | 180.0° |
| C9 | C10 | C21 | C20 | 179.7° | 179.7° |
| C9 | C10 | C17 | H17 | 0.3° | 0.1° |
| C9 | C10 | C21 | H21 | 0.3° | 0.0° |
| C10 | C17 | C18 | H17 | 180.0° | 179.9° |
| C10 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C10 | C21 | C20 | 0.2° | 0.6° |
| C10 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C10 | C21 | H21 | 179.8° | 179.7° |
| C21 | C10 | C17 | C18 | 0.1° | 0.3° |
| C10 | C21 | C20 | C19 | 0.3° | 0.6° |
| C10 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C10 | C17 | H17 | 179.9° | 179.8° |
| C10 | C21 | C20 | H20 | 179.7° | 179.7° |
| C12 | C11 | C13 | H11 | 119.1° | 120.0° |
| C12 | C11 | C13 | C14 | 160.4° | 65.0° |
| C11 | C12 | O2 | HO2 | 180.0° | 180.0° |
| C12 | C11 | C13 | H13 | 40.4° | 55.0° |
| C12 | C11 | C13 | H13A | 79.6° | 175.0° |
| C11 | C13 | C14 | H13 | 120.0° | 120.0° |
| C11 | C13 | C14 | H13A | 120.0° | 120.0° |
| C11 | C13 | C14 | C15 | 61.2° | NaN° |
| C11 | C13 | H13 | H13A | 119.3° | 120.0° |
| C11 | C13 | C14 | H14 | 178.8° | 60.0° |
| C11 | C13 | C14 | H14A | 58.8° | 60.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C14 | C13 | C11 | H11 | 41.3° | 55.0° |
| C14 | C13 | H13 | H13A | 119.3° | 120.0° |
| C13 | C14 | H14 | H14A | 119.0° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 60.0° |
| C13 | C14 | C15 | H15A | 60.0° | 60.0° |
| C13 | C14 | C15 | H15B | 60.0° | 180.0° |
| C15 | C14 | C13 | H13 | 58.8° | 60.0° |
| C15 | C14 | C13 | H13A | 178.8° | 60.0° |
| C15 | C14 | H14 | H14A | 119.1° | 119.9° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.4° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C20 | C19 | C18 | H18 | 179.7° | 179.9° |
| C19 | C20 | C21 | H21 | 179.7° | 179.7° |
| C21 | C20 | C19 | H19 | 179.6° | 179.7° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H11 | C11 | C13 | H13 | 78.7° | 175.0° |
| H11 | C11 | C13 | H13A | 161.3° | 65.0° |
| H13 | C13 | C14 | H14 | 61.2° | NaN° |
| H13 | C13 | C14 | H14A | 178.8° | 60.0° |
| H13A | C13 | C14 | H14 | 58.8° | 60.0° |
| H13A | C13 | C14 | H14A | 61.2° | 180.0° |
| H14 | C14 | C15 | H15 | 60.0° | 180.0° |
| H14 | C14 | C15 | H15A | 180.0° | 60.0° |
| H14 | C14 | C15 | H15B | 60.0° | 60.0° |
| H14A | C14 | C15 | H15 | 60.0° | 60.1° |
| H14A | C14 | C15 | H15A | 60.0° | 180.0° |
| H14A | C14 | C15 | H15B | 180.0° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.1° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
