770
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C8 | sing | 1.74Å | 1.74Å | |
| C8 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.33Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | C2 | sing | 1.48Å | 1.47Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.48Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.47Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.32Å | |
| C6 | O2 | doub | 1.22Å | 1.29Å | |
| N1 | C5 | sing | 1.34Å | 1.39Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C4 | C13 | sing | 1.40Å | 1.50Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | O1 | doub | 1.21Å | 1.25Å | |
| C13 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.48Å | Aromatic |
| C14 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.40Å | 1.50Å | Aromatic |
| C15 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N2 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C18 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | N3 | sing | 1.40Å | 1.39Å | |
| N3 | C21 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C21 | O3 | doub | 1.21Å | 1.22Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C8 | C7 | 122.2° | 120.1° |
| CL1 | C8 | C9 | 117.7° | 120.1° |
| C7 | C8 | C9 | 120.0° | 119.8° |
| C8 | C7 | C12 | 119.0° | 119.7° |
| C8 | C7 | C2 | 124.0° | 120.2° |
| C8 | C9 | C10 | 119.5° | 120.2° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C10 | C9 | H9 | 120.3° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C10 | C11 | C12 | 121.4° | 120.2° |
| C10 | C11 | H11 | 119.3° | 119.9° |
| C12 | C11 | H11 | 119.3° | 119.9° |
| C11 | C12 | C7 | 119.9° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C7 | C12 | H12 | 120.1° | 120.0° |
| C12 | C7 | C2 | 116.7° | 120.1° |
| C7 | C2 | C1 | 120.9° | 120.0° |
| C7 | C2 | C3 | 117.8° | 119.9° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C2 | C1 | C14 | 122.0° | 120.5° |
| C2 | C1 | H1 | 119.0° | 119.7° |
| C2 | C3 | C4 | 118.5° | 119.9° |
| C2 | C3 | C6 | 136.1° | 134.2° |
| C4 | C3 | C6 | 105.1° | 106.0° |
| C3 | C4 | C13 | 121.0° | 119.7° |
| C3 | C4 | C5 | 102.6° | 105.9° |
| C3 | C6 | N1 | 113.4° | 108.6° |
| C3 | C6 | O2 | 123.3° | 125.7° |
| N1 | C6 | O2 | 122.8° | 125.7° |
| C6 | N1 | C5 | 102.9° | 111.0° |
| C6 | N1 | HN1 | 128.6° | 124.4° |
| C5 | N1 | HN1 | 128.5° | 124.5° |
| N1 | C5 | C4 | 115.5° | 108.5° |
| N1 | C5 | O1 | 122.4° | 125.8° |
| C13 | C4 | C5 | 136.3° | 134.4° |
| C4 | C13 | C15 | 132.4° | 133.6° |
| C4 | C13 | C14 | 118.7° | 120.0° |
| C4 | C5 | O1 | 121.7° | 125.7° |
| C15 | C13 | C14 | 108.8° | 106.4° |
| C13 | C15 | C16 | 103.8° | 106.5° |
| C13 | C15 | C17 | 129.9° | 133.4° |
| C13 | C14 | N2 | 107.2° | 108.3° |
| C13 | C14 | C1 | 118.6° | 119.8° |
| N2 | C14 | C1 | 134.1° | 131.8° |
| C14 | N2 | C16 | 111.3° | 110.3° |
| C14 | N2 | HN2 | 124.4° | 124.9° |
| C14 | C1 | H1 | 119.0° | 119.8° |
| C16 | C15 | C17 | 126.3° | 120.1° |
| C15 | C16 | C18 | 115.7° | 119.4° |
| C15 | C16 | N2 | 108.8° | 108.4° |
| C15 | C17 | C19 | 114.5° | 119.7° |
| C15 | C17 | H17 | 122.7° | 120.2° |
| C18 | C16 | N2 | 135.4° | 132.2° |
| C16 | C18 | C20 | 118.9° | 120.2° |
| C16 | C18 | H18 | 120.5° | 119.9° |
| C16 | N2 | HN2 | 124.3° | 124.7° |
| C20 | C18 | H18 | 120.6° | 119.9° |
| C18 | C20 | C19 | 122.9° | 120.5° |
| C18 | C20 | H20 | 118.5° | 119.8° |
| C19 | C20 | H20 | 118.5° | 119.7° |
| C20 | C19 | C17 | 121.6° | 120.1° |
| C20 | C19 | N3 | 120.9° | 119.9° |
| C19 | C17 | H17 | 122.8° | 120.1° |
| C17 | C19 | N3 | 117.5° | 120.0° |
| C19 | N3 | C21 | 124.6° | 120.0° |
| C19 | N3 | HN3 | 117.7° | 120.0° |
| C21 | N3 | HN3 | 117.7° | 120.0° |
| N3 | C21 | O3 | 123.3° | 120.0° |
| N3 | C21 | H21 | 118.3° | 120.0° |
| O3 | C21 | H21 | 118.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C8 | C7 | C9 | 177.6° | 179.7° |
| CL1 | C8 | C9 | C10 | 179.6° | 180.0° |
| CL1 | C8 | C9 | H9 | 0.3° | 0.1° |
| CL1 | C8 | C7 | C12 | 178.8° | 179.7° |
| CL1 | C8 | C7 | C2 | 4.1° | 0.0° |
| C7 | C8 | C9 | C10 | 1.9° | 0.3° |
| C7 | C8 | C9 | H9 | 178.1° | 179.8° |
| C8 | C7 | C12 | C11 | 2.5° | 0.6° |
| C8 | C7 | C12 | C2 | 175.0° | 179.7° |
| C8 | C7 | C12 | H12 | 177.5° | 179.7° |
| C8 | C7 | C2 | C1 | 115.9° | 115.0° |
| C8 | C7 | C2 | C3 | 60.0° | 65.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C8 | C9 | C10 | H10 | 179.2° | 179.9° |
| C9 | C8 | C7 | C12 | 3.6° | 0.5° |
| C9 | C8 | C7 | C2 | 178.2° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 2.0° | 0.0° |
| C9 | C10 | C11 | H11 | 178.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.2° | 179.9° |
| H9 | C9 | C10 | H10 | 0.8° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.3° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 178.0° | 179.9° |
| H10 | C10 | C11 | H11 | 2.0° | 0.1° |
| C11 | C12 | C7 | H12 | 180.0° | 179.7° |
| C11 | C12 | C7 | C2 | 177.5° | 179.7° |
| H11 | C11 | C12 | C7 | 179.8° | 179.7° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C7 | C2 | C1 | 58.9° | 65.3° |
| C12 | C7 | C2 | C3 | 125.2° | 114.5° |
| H12 | C12 | C7 | C2 | 2.5° | 0.0° |
| C7 | C2 | C1 | C3 | 175.8° | 179.7° |
| C7 | C2 | C3 | C4 | 176.3° | 180.0° |
| C7 | C2 | C3 | C6 | 11.9° | 0.0° |
| C7 | C2 | C1 | C14 | 174.2° | 179.7° |
| C7 | C2 | C1 | H1 | 5.8° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C1 | C2 | C3 | C6 | 172.2° | 179.7° |
| C2 | C1 | C14 | C13 | 3.4° | 0.6° |
| C2 | C1 | C14 | N2 | 178.8° | 179.8° |
| C2 | C1 | C14 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C6 | 174.1° | 179.9° |
| C2 | C3 | C6 | N1 | 179.1° | 180.0° |
| C2 | C3 | C6 | O2 | 8.7° | 0.1° |
| C2 | C3 | C4 | C13 | 0.5° | 0.1° |
| C2 | C3 | C4 | C5 | 176.8° | 180.0° |
| C3 | C2 | C1 | C14 | 1.5° | 0.6° |
| C3 | C2 | C1 | H1 | 178.5° | 179.7° |
| C4 | C3 | C6 | N1 | 6.7° | 0.1° |
| C4 | C3 | C6 | O2 | 178.8° | 180.0° |
| C3 | C4 | C5 | N1 | 1.6° | 0.0° |
| C3 | C4 | C13 | C5 | 176.1° | 179.9° |
| C3 | C4 | C5 | O1 | 174.9° | 180.0° |
| C3 | C4 | C13 | C15 | 179.3° | 180.0° |
| C3 | C4 | C13 | C14 | 1.4° | 0.1° |
| C3 | C6 | N1 | O2 | 172.2° | 180.0° |
| C3 | C6 | N1 | C5 | 7.2° | 0.0° |
| C3 | C6 | N1 | HN1 | 172.8° | 180.0° |
| C6 | C3 | C4 | C13 | 174.5° | 180.0° |
| C6 | C3 | C4 | C5 | 2.7° | 0.0° |
| C6 | N1 | C5 | HN1 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 5.5° | 0.0° |
| C6 | N1 | C5 | O1 | 178.8° | 180.0° |
| O2 | C6 | N1 | C5 | 179.4° | 180.0° |
| O2 | C6 | N1 | HN1 | 0.6° | 0.0° |
| N1 | C5 | C4 | C13 | 178.1° | 179.9° |
| N1 | C5 | C4 | O1 | 173.3° | 180.0° |
| HN1 | N1 | C5 | C4 | 174.4° | 180.0° |
| HN1 | N1 | C5 | O1 | 1.1° | 0.0° |
| C13 | C4 | C5 | O1 | 8.6° | 0.0° |
| C4 | C13 | C15 | C14 | 178.1° | 179.9° |
| C4 | C13 | C14 | N2 | 178.4° | 179.9° |
| C4 | C13 | C14 | C1 | 3.2° | 0.2° |
| C4 | C13 | C15 | C16 | 177.6° | 179.9° |
| C4 | C13 | C15 | C17 | 0.2° | 0.1° |
| C5 | C4 | C13 | C15 | 4.7° | 0.1° |
| C5 | C4 | C13 | C14 | 177.4° | 180.0° |
| C15 | C13 | C14 | N2 | 0.0° | 0.0° |
| C15 | C13 | C14 | C1 | 178.4° | 179.7° |
| C13 | C15 | C16 | C17 | 177.8° | 180.0° |
| C13 | C15 | C16 | C18 | 179.6° | 180.0° |
| C13 | C15 | C16 | N2 | 0.9° | 0.0° |
| C13 | C15 | C17 | C19 | 179.1° | 180.0° |
| C13 | C15 | C17 | H17 | 0.9° | 0.0° |
| C13 | C14 | N2 | C1 | 178.0° | 179.7° |
| C13 | C14 | C1 | H1 | 176.7° | 179.8° |
| C14 | C13 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C15 | C17 | 178.2° | 180.0° |
| C13 | C14 | N2 | C16 | 0.6° | 0.0° |
| C13 | C14 | N2 | HN2 | 179.4° | 180.0° |
| N2 | C14 | C1 | H1 | 1.2° | 0.1° |
| C14 | N2 | C16 | C15 | 1.0° | 0.0° |
| C14 | N2 | C16 | C18 | 179.4° | 180.0° |
| C14 | N2 | C16 | HN2 | 180.0° | 180.0° |
| C1 | C14 | N2 | C16 | 178.6° | 179.7° |
| C1 | C14 | N2 | HN2 | 1.4° | 0.4° |
| C15 | C16 | C18 | N2 | 178.3° | 180.0° |
| C15 | C16 | N2 | HN2 | 179.1° | 180.0° |
| C15 | C16 | C18 | C20 | 0.7° | 0.0° |
| C15 | C16 | C18 | H18 | 179.4° | 180.0° |
| C16 | C15 | C17 | C19 | 3.7° | 0.0° |
| C16 | C15 | C17 | H17 | 176.3° | 180.0° |
| C17 | C15 | C16 | C18 | 2.5° | 0.0° |
| C17 | C15 | C16 | N2 | 178.7° | 180.0° |
| C15 | C17 | C19 | C20 | 3.1° | 0.1° |
| C15 | C17 | C19 | H17 | 180.0° | 180.0° |
| C15 | C17 | C19 | N3 | 180.0° | 180.0° |
| C18 | C16 | N2 | HN2 | 0.7° | 0.0° |
| C16 | C18 | C20 | H18 | 180.0° | 180.0° |
| C16 | C18 | C20 | C19 | 0.3° | 0.0° |
| C16 | C18 | C20 | H20 | 179.6° | 180.0° |
| N2 | C16 | C18 | C20 | 179.0° | 180.0° |
| N2 | C16 | C18 | H18 | 1.0° | 0.0° |
| C18 | C20 | C19 | H20 | 180.0° | 180.0° |
| C18 | C20 | C19 | C17 | 1.7° | 0.1° |
| C18 | C20 | C19 | N3 | 178.5° | 180.0° |
| H18 | C18 | C20 | C19 | 179.7° | 180.0° |
| H18 | C18 | C20 | H20 | 0.3° | 0.0° |
| C20 | C19 | C17 | N3 | 176.9° | 180.0° |
| C20 | C19 | C17 | H17 | 176.9° | 180.0° |
| C20 | C19 | N3 | C21 | 5.0° | 144.9° |
| C20 | C19 | N3 | HN3 | 175.0° | 35.1° |
| H20 | C20 | C19 | C17 | 178.3° | 180.0° |
| H20 | C20 | C19 | N3 | 1.5° | 0.0° |
| C17 | C19 | N3 | C21 | 171.9° | 35.1° |
| C17 | C19 | N3 | HN3 | 8.1° | 144.9° |
| H17 | C17 | C19 | N3 | 0.0° | 0.0° |
| C19 | N3 | C21 | HN3 | 180.0° | 180.0° |
| C19 | N3 | C21 | O3 | 3.1° | 4.6° |
| C19 | N3 | C21 | H21 | 176.9° | 175.4° |
| N3 | C21 | O3 | H21 | 180.0° | 180.0° |
| HN3 | N3 | C21 | O3 | 176.9° | 175.4° |
| HN3 | N3 | C21 | H21 | 3.1° | 4.6° |
