A1ELJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.43Å | 1.44Å | |
| N2 | C9 | trip | 1.14Å | 1.14Å | |
| C8 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.52Å | 1.54Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C20 | sing | 1.36Å | 1.37Å | |
| C21 | O | sing | 1.43Å | 1.42Å | |
| C20 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C22 | sing | 1.74Å | 1.73Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.46Å | 1.46Å | |
| C12 | N3 | sing | 1.38Å | 1.38Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 117.8° | 120.0° |
| C | C1 | O1 | 121.8° | 120.0° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | N | C2 | 122.5° | 121.4° |
| C1 | N | C14 | 119.4° | 121.4° |
| N | C1 | O1 | 120.5° | 120.0° |
| N | C2 | C3 | 109.7° | 108.6° |
| C2 | N | C14 | 118.1° | 117.2° |
| N | C2 | H4 | 109.4° | 109.6° |
| N | C2 | H3 | 109.4° | 109.7° |
| C2 | C3 | C4 | 109.5° | 110.7° |
| C3 | C2 | H4 | 109.4° | 109.7° |
| C3 | C2 | H3 | 109.4° | 109.6° |
| C2 | C3 | H6 | 109.5° | 109.3° |
| C2 | C3 | H5 | 109.5° | 109.2° |
| C3 | C4 | N1 | 116.2° | 117.9° |
| C3 | C4 | C13 | 119.4° | 121.9° |
| C4 | C3 | H6 | 109.5° | 109.2° |
| C4 | C3 | H5 | 109.5° | 109.2° |
| C4 | N1 | C5 | 118.0° | 122.7° |
| N1 | C4 | C13 | 124.2° | 120.3° |
| N1 | C5 | C6 | 118.5° | 120.8° |
| N1 | C5 | C11 | 122.5° | 119.9° |
| C5 | C6 | C7 | 120.8° | 120.3° |
| C6 | C5 | C11 | 119.0° | 119.2° |
| C5 | C6 | H7 | 119.6° | 119.9° |
| C6 | C7 | C8 | 120.5° | 120.9° |
| C7 | C6 | H7 | 119.6° | 119.9° |
| C6 | C7 | H8 | 119.7° | 119.6° |
| C7 | C8 | C9 | 120.5° | 119.9° |
| C7 | C8 | C10 | 120.0° | 120.2° |
| C8 | C7 | H8 | 119.7° | 119.5° |
| C8 | C9 | N2 | 178.4° | 180.0° |
| C9 | C8 | C10 | 119.5° | 119.9° |
| C8 | C10 | C11 | 121.0° | 119.5° |
| C8 | C10 | H9 | 119.5° | 120.2° |
| C10 | C11 | C5 | 118.8° | 119.9° |
| C10 | C11 | C12 | 123.9° | 122.0° |
| C11 | C10 | H9 | 119.5° | 120.3° |
| C5 | C11 | C12 | 117.4° | 118.1° |
| C11 | C12 | C13 | 118.9° | 118.6° |
| C11 | C12 | N3 | 120.8° | 123.8° |
| C12 | C13 | C4 | 118.9° | 120.4° |
| C12 | C13 | C14 | 119.2° | 115.7° |
| C13 | C12 | N3 | 120.1° | 117.6° |
| C4 | C13 | C14 | 121.9° | 123.9° |
| C13 | C14 | N | 113.0° | 108.7° |
| C13 | C14 | C15 | 108.8° | 108.7° |
| C13 | C14 | H10 | 106.4° | 109.6° |
| N | C14 | C15 | 115.0° | 110.1° |
| N | C14 | H10 | 106.9° | 110.0° |
| C14 | C15 | C16 | 112.0° | 112.4° |
| C14 | C15 | H11 | 108.8° | 108.9° |
| C14 | C15 | H12 | 108.8° | 108.9° |
| C15 | C14 | H10 | 106.2° | 109.6° |
| C15 | C16 | C17 | 113.7° | 108.7° |
| C15 | C16 | N3 | 108.4° | 113.7° |
| C16 | C15 | H11 | 108.8° | 108.9° |
| C16 | C15 | H12 | 108.9° | 108.8° |
| C15 | C16 | H13 | 107.8° | 108.6° |
| C16 | C17 | C18 | 121.3° | 119.9° |
| C16 | C17 | C23 | 120.1° | 120.0° |
| C17 | C16 | N3 | 110.0° | 108.6° |
| C17 | C16 | H13 | 108.1° | 108.6° |
| C17 | C18 | C19 | 121.3° | 120.1° |
| C18 | C17 | C23 | 118.6° | 120.1° |
| C17 | C18 | H14 | 119.3° | 119.9° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H14 | 119.4° | 120.0° |
| C18 | C19 | H15 | 120.1° | 120.0° |
| C19 | C20 | O | 124.4° | 120.1° |
| C19 | C20 | C22 | 118.9° | 119.9° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| C20 | O | C21 | 117.3° | 117.0° |
| O | C20 | C22 | 116.7° | 120.1° |
| O | C21 | H18 | 109.5° | 109.5° |
| O | C21 | H17 | 109.5° | 109.5° |
| O | C21 | H16 | 109.4° | 109.5° |
| C20 | C22 | CL | 119.7° | 120.0° |
| C20 | C22 | C23 | 121.1° | 119.9° |
| CL | C22 | C23 | 119.3° | 120.0° |
| C22 | C23 | C17 | 120.3° | 120.1° |
| C22 | C23 | H19 | 119.8° | 120.0° |
| C17 | C23 | H19 | 119.8° | 120.0° |
| C16 | N3 | C12 | 125.5° | 112.2° |
| N3 | C16 | H13 | 108.7° | 108.6° |
| C16 | N3 | H20 | 105.3° | 111.0° |
| C12 | N3 | H20 | 105.3° | 111.0° |
| H11 | C15 | H12 | 109.5° | 108.9° |
| H4 | C2 | H3 | 109.5° | 109.6° |
| H18 | C21 | H17 | 109.4° | 109.4° |
| H18 | C21 | H16 | 109.5° | 109.5° |
| H17 | C21 | H16 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.2° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | O1 | 179.6° | 180.0° |
| C | C1 | N | C2 | 13.2° | 0.1° |
| C | C1 | N | C14 | 167.9° | 180.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | N | C2 | C14 | 178.9° | 179.9° |
| C1 | N | C2 | C3 | 126.4° | 115.3° |
| C1 | N | C14 | C13 | 164.3° | 135.8° |
| C1 | N | C14 | C15 | 69.9° | 16.8° |
| C1 | N | C14 | H10 | 47.6° | 104.2° |
| C1 | N | C2 | H4 | 113.6° | 124.9° |
| C1 | N | C2 | H3 | 6.4° | 4.5° |
| N | C1 | C | H | 179.6° | 90.0° |
| N | C1 | C | H1 | 59.6° | 30.0° |
| N | C1 | C | H2 | 60.4° | 150.1° |
| N | C2 | C3 | H4 | 120.0° | 119.8° |
| N | C2 | C3 | H3 | 120.1° | 119.9° |
| N | C2 | C3 | C4 | 58.1° | 47.5° |
| C2 | N | C14 | C13 | 14.7° | 44.1° |
| C2 | N | C14 | C15 | 111.1° | 163.1° |
| C2 | N | C1 | O1 | 166.4° | 179.9° |
| C2 | N | C14 | H10 | 131.3° | 75.9° |
| N | C2 | H4 | H3 | 119.9° | 120.5° |
| N | C2 | C3 | H6 | 178.1° | 72.9° |
| N | C2 | C3 | H5 | 61.9° | 167.7° |
| C2 | C3 | C4 | H6 | 120.0° | 120.4° |
| C2 | C3 | C4 | H5 | 120.0° | 120.3° |
| C2 | C3 | C4 | N1 | 146.8° | 160.7° |
| C2 | C3 | C4 | C13 | 29.2° | 19.5° |
| C3 | C2 | N | C14 | 52.5° | 64.6° |
| C3 | C2 | H4 | H3 | 119.9° | 120.4° |
| C2 | C3 | H6 | H5 | 120.0° | 119.4° |
| C3 | C4 | N1 | C13 | 175.8° | 179.8° |
| C3 | C4 | N1 | C5 | 174.9° | 179.2° |
| C3 | C4 | C13 | C12 | 172.8° | 178.3° |
| C3 | C4 | C13 | C14 | 8.9° | 0.9° |
| C4 | C3 | C2 | H4 | 61.9° | 72.3° |
| C4 | C3 | C2 | H3 | 178.2° | 167.3° |
| C4 | C3 | H6 | H5 | 120.0° | 119.3° |
| C4 | N1 | C5 | C6 | 178.5° | 179.8° |
| C4 | N1 | C5 | C11 | 0.7° | 0.4° |
| N1 | C4 | C13 | C12 | 2.9° | 1.5° |
| N1 | C4 | C13 | C14 | 175.4° | 179.3° |
| N1 | C4 | C3 | H6 | 26.8° | 79.0° |
| N1 | C4 | C3 | H5 | 93.2° | 40.4° |
| N1 | C5 | C6 | C11 | 179.2° | 179.8° |
| N1 | C5 | C6 | C7 | 178.7° | 179.5° |
| N1 | C5 | C11 | C10 | 178.8° | 179.4° |
| N1 | C5 | C11 | C12 | 0.3° | 0.5° |
| C5 | N1 | C4 | C13 | 1.0° | 0.6° |
| N1 | C5 | C6 | H7 | 1.2° | 0.6° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C11 | C10 | 0.3° | 0.4° |
| C6 | C5 | C11 | C12 | 178.8° | 179.7° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 178.6° | 179.8° |
| C6 | C7 | C8 | C10 | 0.4° | 0.2° |
| C7 | C6 | C5 | C11 | 0.4° | 0.3° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C7 | C8 | C9 | N2 | 175.9° | 128.7° |
| C7 | C8 | C10 | C11 | 0.5° | 0.1° |
| C7 | C8 | C10 | H9 | 179.5° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C9 | C8 | C10 | C11 | 178.5° | 179.9° |
| C9 | C8 | C10 | H9 | 1.5° | 0.1° |
| C9 | C8 | C7 | H8 | 1.4° | 0.1° |
| N2 | C9 | C8 | C10 | 3.2° | 51.3° |
| C8 | C10 | C11 | H9 | 180.0° | 180.0° |
| C8 | C10 | C11 | C5 | 0.1° | 0.2° |
| C8 | C10 | C11 | C12 | 178.2° | 179.9° |
| C10 | C8 | C7 | H8 | 179.6° | 179.9° |
| C10 | C11 | C5 | C12 | 178.5° | 180.0° |
| C10 | C11 | C12 | C13 | 176.8° | 179.7° |
| C10 | C11 | C12 | N3 | 6.8° | 0.4° |
| C5 | C11 | C12 | C13 | 1.5° | 0.3° |
| C5 | C11 | C12 | N3 | 174.8° | 179.5° |
| C5 | C11 | C10 | H9 | 179.9° | 179.8° |
| C11 | C5 | C6 | H7 | 179.6° | 179.6° |
| C11 | C12 | C13 | N3 | 176.4° | 179.9° |
| C11 | C12 | C13 | C4 | 3.1° | 1.3° |
| C11 | C12 | C13 | C14 | 175.3° | 179.4° |
| C11 | C12 | N3 | C16 | 178.4° | 129.8° |
| C12 | C11 | C10 | H9 | 1.8° | 0.1° |
| C11 | C12 | N3 | H20 | 59.5° | 105.4° |
| C12 | C13 | C4 | C14 | 178.3° | 179.2° |
| C12 | C13 | C14 | N | 164.4° | 168.0° |
| C12 | C13 | C14 | C15 | 35.4° | 48.1° |
| C13 | C12 | N3 | C16 | 2.1° | 50.1° |
| C12 | C13 | C14 | H10 | 78.7° | 71.7° |
| C13 | C12 | N3 | H20 | 124.2° | 74.8° |
| C4 | C13 | C14 | N | 17.4° | 11.3° |
| C4 | C13 | C14 | C15 | 146.3° | 131.2° |
| C4 | C13 | C12 | N3 | 173.3° | 178.5° |
| C4 | C13 | C14 | H10 | 99.6° | 109.0° |
| C13 | C4 | C3 | H6 | 149.2° | 100.9° |
| C13 | C4 | C3 | H5 | 90.8° | 139.8° |
| C13 | C14 | N | C15 | 125.8° | 119.0° |
| C13 | C14 | N | H10 | 116.7° | 120.1° |
| C13 | C14 | C15 | H10 | 114.2° | 119.8° |
| C13 | C14 | C15 | C16 | 57.0° | 44.5° |
| C14 | C13 | C12 | N3 | 8.3° | 0.7° |
| C13 | C14 | C15 | H11 | 177.4° | 165.3° |
| C13 | C14 | C15 | H12 | 63.4° | 76.2° |
| N | C14 | C15 | H10 | 118.0° | 121.1° |
| N | C14 | C15 | C16 | 175.1° | 163.5° |
| C14 | N | C1 | O1 | 12.5° | 0.0° |
| N | C14 | C15 | H11 | 54.7° | 75.7° |
| N | C14 | C15 | H12 | 64.5° | 42.8° |
| C14 | N | C2 | H4 | 67.5° | 55.2° |
| C14 | N | C2 | H3 | 172.5° | 175.6° |
| C14 | C15 | C16 | H11 | 120.4° | 120.7° |
| C14 | C15 | C16 | H12 | 120.4° | 120.7° |
| C14 | C15 | C16 | C17 | 72.1° | 122.5° |
| C14 | C15 | C16 | N3 | 50.6° | 1.4° |
| C14 | C15 | H11 | H12 | 118.8° | 118.6° |
| C14 | C15 | C16 | H13 | 168.1° | 119.5° |
| C15 | C16 | C17 | N3 | 121.8° | 124.1° |
| C15 | C16 | C17 | H13 | 119.6° | 118.0° |
| C15 | C16 | C17 | C18 | 23.0° | 100.0° |
| C15 | C16 | C17 | C23 | 156.8° | 80.2° |
| C15 | C16 | N3 | H13 | 116.9° | 121.0° |
| C15 | C16 | N3 | C12 | 23.3° | 50.0° |
| C16 | C15 | H11 | H12 | 118.9° | 118.6° |
| C16 | C15 | C14 | H10 | 57.1° | 75.4° |
| C15 | C16 | N3 | H20 | 145.5° | 74.9° |
| C16 | C17 | C18 | C23 | 179.8° | 179.8° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C16 | C17 | C23 | C22 | 179.5° | 180.0° |
| C17 | C16 | N3 | H13 | 118.2° | 117.9° |
| C17 | C16 | N3 | C12 | 101.5° | 171.1° |
| C17 | C16 | C15 | H11 | 48.2° | 1.8° |
| C17 | C16 | C15 | H12 | 167.5° | 116.8° |
| C16 | C17 | C18 | H14 | 1.0° | 0.0° |
| C16 | C17 | C23 | H19 | 0.5° | 0.0° |
| C17 | C16 | N3 | H20 | 20.6° | 46.2° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C23 | C22 | 0.4° | 0.3° |
| C18 | C17 | C16 | N3 | 144.9° | 135.9° |
| C17 | C18 | C19 | H15 | 179.7° | 180.0° |
| C18 | C17 | C23 | H19 | 179.7° | 179.8° |
| C18 | C17 | C16 | H13 | 96.5° | 18.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | O | 177.9° | 180.0° |
| C18 | C19 | C20 | C22 | 0.7° | 0.2° |
| C19 | C18 | C17 | C23 | 0.8° | 0.3° |
| C19 | C20 | O | C22 | 178.6° | 179.7° |
| C19 | C20 | O | C21 | 8.9° | 0.3° |
| C19 | C20 | C22 | CL | 177.5° | 180.0° |
| C19 | C20 | C22 | C23 | 1.2° | 0.3° |
| C20 | C19 | C18 | H14 | 179.7° | 180.0° |
| O | C20 | C22 | CL | 3.7° | 0.3° |
| O | C20 | C22 | C23 | 177.5° | 180.0° |
| O | C20 | C19 | H15 | 2.1° | 0.0° |
| C20 | O | C21 | H18 | 180.0° | 180.0° |
| C20 | O | C21 | H17 | 60.0° | 60.0° |
| C20 | O | C21 | H16 | 60.0° | 60.0° |
| C21 | O | C20 | C22 | 169.7° | 180.0° |
| O | C21 | H18 | H17 | 120.0° | 120.0° |
| O | C21 | H18 | H16 | 120.0° | 120.0° |
| O | C21 | H17 | H16 | 120.0° | 120.0° |
| C20 | C22 | CL | C23 | 178.7° | 179.7° |
| C20 | C22 | C23 | C17 | 0.6° | 0.0° |
| C22 | C20 | C19 | H15 | 179.3° | 179.8° |
| C20 | C22 | C23 | H19 | 179.4° | 180.0° |
| CL | C22 | C23 | C17 | 178.1° | 179.7° |
| CL | C22 | C23 | H19 | 1.9° | 0.3° |
| C22 | C23 | C17 | H19 | 180.0° | 180.0° |
| C23 | C17 | C16 | N3 | 35.0° | 43.9° |
| C23 | C17 | C18 | H14 | 179.2° | 179.8° |
| C23 | C17 | C16 | H13 | 83.6° | 161.8° |
| C16 | N3 | C12 | H20 | 122.2° | 124.9° |
| N3 | C16 | C15 | H11 | 170.9° | 119.3° |
| N3 | C16 | C15 | H12 | 69.8° | 122.1° |
| C12 | N3 | C16 | H13 | 140.3° | 71.0° |
| O1 | C1 | C | H | 0.0° | 90.0° |
| O1 | C1 | C | H1 | 120.0° | 150.0° |
| O1 | C1 | C | H2 | 120.0° | 30.0° |
| H11 | C15 | C14 | H10 | 63.2° | 45.4° |
| H11 | C15 | C16 | H13 | 71.5° | 119.7° |
| H12 | C15 | C14 | H10 | 177.5° | 164.0° |
| H12 | C15 | C16 | H13 | 47.7° | 1.1° |
| H14 | C18 | C19 | H15 | 0.3° | 0.0° |
| H13 | C16 | N3 | H20 | 97.6° | 164.1° |
| H4 | C2 | C3 | H6 | 58.1° | 167.4° |
| H4 | C2 | C3 | H5 | 178.1° | 48.0° |
| H3 | C2 | C3 | H6 | 61.8° | 47.0° |
| H3 | C2 | C3 | H5 | 58.1° | 72.4° |
| H18 | C21 | H17 | H16 | 120.0° | 120.0° |
| H7 | C6 | C7 | H8 | 0.0° | 0.2° |
| H | C | H1 | H2 | 120.0° | 120.0° |
