A1IZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.44Å | |
| N | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.36Å | |
| N2 | C3 | sing | 1.39Å | 1.43Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| F | C14 | sing | 1.35Å | 1.35Å | |
| C15 | C13 | sing | 1.51Å | 1.50Å | |
| F1 | C15 | sing | 1.40Å | 1.32Å | |
| F2 | C15 | sing | 1.40Å | 1.33Å | |
| F3 | C15 | sing | 1.40Å | 1.38Å | |
| C6 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | O | doub | 1.22Å | 1.23Å | |
| O1 | C16 | sing | 1.35Å | 1.31Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C22 | sing | 1.42Å | 1.45Å | Aromatic |
| C22 | C17 | sing | 1.42Å | 1.41Å | Aromatic |
| C23 | C20 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C23 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.9° | 120.0° |
| C | N | H3 | 106.0° | 120.0° |
| N | C | H | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | C1 | N1 | 117.1° | 120.9° |
| N | C1 | C22 | 120.7° | 120.8° |
| C1 | N | H3 | 106.0° | 120.1° |
| C1 | N1 | C2 | 116.3° | 121.4° |
| N1 | C1 | C22 | 121.6° | 118.3° |
| N1 | C2 | N2 | 115.4° | 118.6° |
| N1 | C2 | N3 | 127.4° | 122.8° |
| C2 | N2 | C3 | 130.3° | 120.0° |
| N2 | C2 | N3 | 116.3° | 118.6° |
| C2 | N2 | H4 | 114.8° | 120.0° |
| N2 | C3 | C4 | 120.7° | 120.0° |
| N2 | C3 | C8 | 119.0° | 120.0° |
| C3 | N2 | H4 | 114.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.2° |
| C4 | C3 | C8 | 120.1° | 120.0° |
| C3 | C4 | H5 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.5° | 120.2° |
| C4 | C5 | H6 | 119.8° | 119.9° |
| C5 | C4 | H5 | 120.0° | 119.9° |
| C5 | C6 | C7 | 119.2° | 120.0° |
| C5 | C6 | C16 | 121.6° | 120.0° |
| C6 | C5 | H6 | 119.7° | 119.9° |
| C6 | C7 | C8 | 121.0° | 119.8° |
| C7 | C6 | C16 | 119.2° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.1° |
| C7 | C8 | C3 | 118.6° | 119.8° |
| C7 | C8 | C9 | 119.4° | 120.1° |
| C8 | C7 | H7 | 119.5° | 120.1° |
| C3 | C8 | C9 | 120.9° | 120.1° |
| C8 | C9 | C10 | 121.2° | 120.2° |
| C8 | C9 | C14 | 121.2° | 120.1° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | C14 | 117.1° | 119.7° |
| C9 | C10 | H8 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.9° | 120.1° |
| C11 | C10 | H8 | 119.8° | 120.0° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.3° |
| C12 | C11 | H9 | 119.5° | 119.9° |
| C11 | C12 | H10 | 119.9° | 119.9° |
| C12 | C13 | C14 | 117.4° | 120.1° |
| C12 | C13 | C15 | 121.4° | 120.0° |
| C13 | C12 | H10 | 119.9° | 119.8° |
| C13 | C14 | C9 | 123.9° | 119.8° |
| C13 | C14 | F | 117.0° | 120.1° |
| C14 | C13 | C15 | 121.2° | 119.9° |
| C9 | C14 | F | 119.1° | 120.1° |
| C13 | C15 | F1 | 111.7° | 109.5° |
| C13 | C15 | F2 | 112.0° | 109.5° |
| C13 | C15 | F3 | 111.2° | 109.5° |
| F1 | C15 | F2 | 110.1° | 109.5° |
| F1 | C15 | F3 | 106.0° | 109.4° |
| F2 | C15 | F3 | 105.5° | 109.5° |
| C6 | C16 | O | 122.8° | 120.0° |
| C6 | C16 | O1 | 114.7° | 120.0° |
| O | C16 | O1 | 122.4° | 120.0° |
| C16 | O1 | H11 | 109.5° | 117.0° |
| C2 | N3 | C17 | 115.7° | 120.4° |
| N3 | C17 | C18 | 118.6° | 121.9° |
| N3 | C17 | C22 | 121.7° | 118.8° |
| C17 | C18 | C19 | 120.6° | 119.6° |
| C18 | C17 | C22 | 118.6° | 119.3° |
| C17 | C18 | H12 | 119.7° | 120.2° |
| C18 | C19 | C20 | 121.2° | 121.0° |
| C18 | C19 | H13 | 119.4° | 119.5° |
| C19 | C18 | H12 | 119.7° | 120.2° |
| C19 | C20 | C21 | 119.4° | 120.9° |
| C19 | C20 | C23 | 118.5° | 119.6° |
| C20 | C19 | H13 | 119.4° | 119.5° |
| C20 | C21 | C22 | 120.8° | 119.5° |
| C21 | C20 | C23 | 122.1° | 119.6° |
| C20 | C21 | H14 | 119.6° | 120.2° |
| C21 | C22 | C1 | 125.4° | 122.0° |
| C21 | C22 | C17 | 118.6° | 119.7° |
| C22 | C21 | H14 | 119.6° | 120.2° |
| C1 | C22 | C17 | 115.8° | 118.3° |
| C20 | C23 | C24 | 108.4° | 109.5° |
| C20 | C23 | C25 | 110.7° | 109.5° |
| C20 | C23 | H15 | 109.6° | 109.5° |
| C24 | C23 | C25 | 109.2° | 109.4° |
| C23 | C24 | H17 | 109.5° | 109.5° |
| C23 | C24 | H18 | 109.5° | 109.5° |
| C23 | C24 | H16 | 109.4° | 109.5° |
| C24 | C23 | H15 | 109.4° | 109.5° |
| C25 | C23 | H15 | 109.5° | 109.4° |
| C23 | C25 | H19 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H20 | 109.4° | 109.4° |
| H17 | C24 | H18 | 109.5° | 109.4° |
| H17 | C24 | H16 | 109.5° | 109.4° |
| H18 | C24 | H16 | 109.5° | 109.4° |
| H | C | H2 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H19 | C25 | H21 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H3 | 121.8° | 179.9° |
| C | N | C1 | N1 | 9.7° | 0.1° |
| C | N | C1 | C22 | 162.2° | 179.7° |
| N | C | H | H2 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 119.9° |
| N | C | H2 | H1 | 120.0° | 119.9° |
| N | C1 | N1 | C22 | 171.8° | 179.7° |
| N | C1 | N1 | C2 | 178.1° | 179.6° |
| N | C1 | C22 | C21 | 5.6° | 0.4° |
| N | C1 | C22 | C17 | 179.7° | 179.8° |
| C1 | N | C | H | 180.0° | 180.0° |
| C1 | N | C | H2 | 60.0° | 59.9° |
| C1 | N | C | H1 | 60.0° | 60.1° |
| C1 | N1 | C2 | N2 | 176.8° | 179.9° |
| C1 | N1 | C2 | N3 | 7.7° | 0.1° |
| N1 | C1 | C22 | C21 | 177.2° | 179.9° |
| N1 | C1 | C22 | C17 | 8.2° | 0.1° |
| N1 | C1 | N | H3 | 131.5° | 180.0° |
| N1 | C2 | N2 | N3 | 170.3° | 180.0° |
| N1 | C2 | N2 | C3 | 0.9° | 174.2° |
| N1 | C2 | N3 | C17 | 10.5° | 0.0° |
| C2 | N1 | C1 | C22 | 6.3° | 0.0° |
| N1 | C2 | N2 | H4 | 179.0° | 5.8° |
| C2 | N2 | C3 | H4 | 180.0° | 179.9° |
| C2 | N2 | C3 | C4 | 63.8° | 35.4° |
| C2 | N2 | C3 | C8 | 121.4° | 144.3° |
| N2 | C2 | N3 | C17 | 179.5° | 180.0° |
| N2 | C3 | C4 | C8 | 174.7° | 179.7° |
| N2 | C3 | C4 | C5 | 177.5° | 179.7° |
| N2 | C3 | C8 | C7 | 178.8° | 179.7° |
| N2 | C3 | C8 | C9 | 10.5° | 0.3° |
| C3 | N2 | C2 | N3 | 171.3° | 5.8° |
| N2 | C3 | C4 | H5 | 2.5° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C4 | C3 | C8 | C7 | 6.4° | 0.0° |
| C4 | C3 | C8 | C9 | 174.7° | 180.0° |
| C3 | C4 | C5 | H6 | 178.2° | 180.0° |
| C4 | C3 | N2 | H4 | 116.2° | 144.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 4.4° | 0.1° |
| C5 | C4 | C3 | C8 | 2.8° | 0.0° |
| C4 | C5 | C6 | C16 | 178.7° | 180.0° |
| C5 | C6 | C7 | C16 | 177.0° | 179.9° |
| C5 | C6 | C7 | C8 | 8.2° | 0.1° |
| C5 | C6 | C16 | O | 158.1° | 180.0° |
| C5 | C6 | C16 | O1 | 25.4° | 0.1° |
| C5 | C6 | C7 | H7 | 171.8° | 180.0° |
| C6 | C5 | C4 | H5 | 178.2° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 9.1° | 0.0° |
| C6 | C7 | C8 | C9 | 177.7° | 179.9° |
| C7 | C6 | C16 | O | 18.8° | 0.1° |
| C7 | C6 | C16 | O1 | 157.7° | 180.0° |
| C7 | C6 | C5 | H6 | 175.6° | 180.0° |
| C7 | C8 | C3 | C9 | 168.3° | 180.0° |
| C7 | C8 | C9 | C10 | 119.3° | 65.0° |
| C7 | C8 | C9 | C14 | 53.2° | 115.3° |
| C8 | C7 | C6 | C16 | 174.8° | 180.0° |
| C3 | C8 | C9 | C10 | 72.5° | 114.9° |
| C3 | C8 | C9 | C14 | 115.0° | 64.7° |
| C3 | C8 | C7 | H7 | 170.8° | 179.9° |
| C8 | C3 | C4 | H5 | 177.2° | 179.9° |
| C8 | C3 | N2 | H4 | 58.6° | 35.7° |
| C8 | C9 | C10 | C14 | 172.8° | 179.7° |
| C8 | C9 | C10 | C11 | 177.3° | 180.0° |
| C8 | C9 | C14 | C13 | 176.6° | 179.7° |
| C8 | C9 | C14 | F | 3.9° | 0.3° |
| C9 | C8 | C7 | H7 | 2.3° | 0.0° |
| C8 | C9 | C10 | H8 | 2.7° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.7° | 0.0° |
| C10 | C9 | C14 | C13 | 3.8° | 0.6° |
| C10 | C9 | C14 | F | 176.7° | 180.0° |
| C9 | C10 | C11 | H9 | 178.3° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C11 | C10 | C9 | C14 | 4.5° | 0.3° |
| C10 | C11 | C12 | H10 | 177.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.7° | 0.3° |
| C11 | C12 | C13 | C15 | 177.5° | 180.0° |
| C12 | C11 | C10 | H8 | 178.3° | 180.0° |
| C12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C12 | C13 | C14 | C9 | 0.3° | 0.6° |
| C12 | C13 | C14 | F | 179.7° | 180.0° |
| C12 | C13 | C15 | F1 | 7.6° | 120.0° |
| C12 | C13 | C15 | F2 | 116.4° | 120.0° |
| C12 | C13 | C15 | F3 | 125.8° | 0.0° |
| C13 | C12 | C11 | H9 | 178.0° | 180.0° |
| C13 | C14 | C9 | F | 179.4° | 179.4° |
| C14 | C13 | C15 | F1 | 172.1° | 60.3° |
| C14 | C13 | C15 | F2 | 63.9° | 59.7° |
| C14 | C13 | C15 | F3 | 53.9° | 179.7° |
| C14 | C13 | C12 | H10 | 177.3° | 179.7° |
| C9 | C14 | C13 | C15 | 179.5° | 179.7° |
| C14 | C9 | C10 | H8 | 175.5° | 179.7° |
| F | C14 | C13 | C15 | 0.1° | 0.3° |
| C13 | C15 | F1 | F2 | 125.1° | 120.0° |
| C13 | C15 | F1 | F3 | 121.3° | 120.0° |
| C13 | C15 | F2 | F3 | 121.1° | 120.0° |
| C15 | C13 | C12 | H10 | 2.5° | 0.0° |
| F1 | C15 | F2 | F3 | 113.9° | 120.0° |
| C6 | C16 | O | O1 | 176.2° | 179.9° |
| C16 | C6 | C7 | H7 | 5.2° | 0.1° |
| C6 | C16 | O1 | H11 | 176.5° | 180.0° |
| C16 | C6 | C5 | H6 | 1.3° | 0.1° |
| O | C16 | O1 | H11 | 0.0° | 0.1° |
| C2 | N3 | C17 | C18 | 180.0° | 180.0° |
| C2 | N3 | C17 | C22 | 12.0° | 0.1° |
| N3 | C2 | N2 | H4 | 8.7° | 174.1° |
| N3 | C17 | C18 | C22 | 168.4° | 179.9° |
| N3 | C17 | C18 | C19 | 179.2° | 180.0° |
| N3 | C17 | C22 | C21 | 173.8° | 180.0° |
| N3 | C17 | C22 | C1 | 11.2° | 0.1° |
| N3 | C17 | C18 | H12 | 0.8° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 7.8° | 0.0° |
| C18 | C17 | C22 | C21 | 5.8° | 0.1° |
| C18 | C17 | C22 | C1 | 179.2° | 180.0° |
| C17 | C18 | C19 | H13 | 172.2° | 179.9° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C17 | C22 | 10.8° | 0.1° |
| C18 | C19 | C20 | C23 | 177.6° | 180.0° |
| C19 | C20 | C21 | C23 | 177.1° | 180.0° |
| C19 | C20 | C21 | C22 | 5.4° | 0.0° |
| C19 | C20 | C23 | C24 | 65.9° | 60.0° |
| C19 | C20 | C23 | C25 | 53.9° | 60.0° |
| C19 | C20 | C21 | H14 | 174.6° | 180.0° |
| C19 | C20 | C23 | H15 | 174.8° | 180.0° |
| C20 | C19 | C18 | H12 | 172.2° | 180.0° |
| C20 | C21 | C22 | H14 | 180.0° | 180.0° |
| C20 | C21 | C22 | C1 | 172.3° | 179.9° |
| C20 | C21 | C22 | C17 | 2.2° | 0.1° |
| C21 | C20 | C23 | C24 | 117.0° | 120.0° |
| C21 | C20 | C23 | C25 | 123.2° | 120.0° |
| C21 | C20 | C19 | H13 | 179.6° | 180.0° |
| C21 | C20 | C23 | H15 | 2.4° | 0.0° |
| C21 | C22 | C1 | C17 | 174.7° | 179.9° |
| C22 | C21 | C20 | C23 | 177.5° | 180.0° |
| C1 | C22 | C21 | H14 | 7.7° | 0.0° |
| C22 | C1 | N | H3 | 40.3° | 0.4° |
| C17 | C22 | C21 | H14 | 177.8° | 179.9° |
| C22 | C17 | C18 | H12 | 169.2° | 180.0° |
| C20 | C23 | C24 | C25 | 120.7° | 120.0° |
| C20 | C23 | C24 | H15 | 119.4° | 120.1° |
| C20 | C23 | C25 | H15 | 120.9° | 120.0° |
| C23 | C20 | C19 | H13 | 2.4° | 0.0° |
| C23 | C20 | C21 | H14 | 2.5° | 0.0° |
| C20 | C23 | C24 | H17 | 180.0° | 60.0° |
| C20 | C23 | C24 | H18 | 60.0° | 180.0° |
| C20 | C23 | C24 | H16 | 60.0° | 60.0° |
| C20 | C23 | C25 | H19 | 180.0° | 60.0° |
| C20 | C23 | C25 | H21 | 60.0° | 60.0° |
| C20 | C23 | C25 | H20 | 60.0° | 180.0° |
| C24 | C23 | C25 | H15 | 119.8° | 120.0° |
| C23 | C24 | H17 | H18 | 120.0° | 120.1° |
| C23 | C24 | H17 | H16 | 120.0° | 120.0° |
| C23 | C24 | H18 | H16 | 120.0° | 120.0° |
| C24 | C23 | C25 | H19 | 60.8° | 60.0° |
| C24 | C23 | C25 | H21 | 59.3° | 180.0° |
| C24 | C23 | C25 | H20 | 179.2° | 60.0° |
| C25 | C23 | C24 | H17 | 59.2° | 60.0° |
| C25 | C23 | C24 | H18 | 179.3° | 60.0° |
| C25 | C23 | C24 | H16 | 60.8° | 180.0° |
| C23 | C25 | H19 | H21 | 120.0° | 120.0° |
| C23 | C25 | H19 | H20 | 120.0° | 120.0° |
| C23 | C25 | H21 | H20 | 119.9° | 120.0° |
| H8 | C10 | C11 | H9 | 1.7° | 0.1° |
| H9 | C11 | C12 | H10 | 2.0° | 0.0° |
| H13 | C19 | C18 | H12 | 7.8° | 0.0° |
| H17 | C24 | H18 | H16 | 120.0° | 119.9° |
| H17 | C24 | C23 | H15 | 60.6° | 180.0° |
| H18 | C24 | C23 | H15 | 59.4° | 59.9° |
| H16 | C24 | C23 | H15 | 179.4° | 60.1° |
| H6 | C5 | C4 | H5 | 1.8° | 0.1° |
| H3 | N | C | H | 58.2° | 0.1° |
| H3 | N | C | H2 | 61.9° | 120.0° |
| H3 | N | C | H1 | 178.2° | 120.0° |
| H | C | H2 | H1 | 119.9° | 120.0° |
| H15 | C23 | C25 | H19 | 59.0° | 179.9° |
| H15 | C23 | C25 | H21 | 179.1° | 60.0° |
| H15 | C23 | C25 | H20 | 61.0° | 60.0° |
| H19 | C25 | H21 | H20 | 120.0° | 120.0° |
