A1IE5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O2 | sing | 1.45Å | 1.47Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C18 | sing | 1.34Å | 1.36Å | |
| C9 | N2 | sing | 1.40Å | 1.41Å | |
| C17 | N3 | sing | 1.46Å | 1.46Å | |
| N2 | C8 | sing | 1.35Å | 1.35Å | |
| O | C8 | doub | 1.21Å | 1.23Å | |
| C8 | C3 | sing | 1.48Å | 1.51Å | |
| C18 | N3 | sing | 1.34Å | 1.34Å | |
| C18 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C7 | C5 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C15 | C13 | 111.1° | 109.7° |
| C19 | C15 | C16 | 111.6° | 109.7° |
| C19 | C15 | O2 | 105.9° | 109.8° |
| C15 | C19 | H10 | 109.5° | 109.5° |
| C15 | C19 | H11 | 109.4° | 109.5° |
| C15 | C19 | H12 | 109.5° | 109.5° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H5 | 119.9° | 119.9° |
| C11 | C12 | H6 | 119.6° | 119.9° |
| C12 | C13 | C15 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C13 | C12 | H6 | 119.6° | 119.9° |
| C11 | C10 | C9 | 119.6° | 119.9° |
| C11 | C10 | H4 | 120.2° | 120.0° |
| C10 | C11 | H5 | 119.9° | 120.0° |
| C13 | C15 | C16 | 109.6° | 109.7° |
| C13 | C15 | O2 | 109.4° | 109.7° |
| C15 | C13 | C14 | 120.9° | 119.9° |
| C16 | C15 | O2 | 109.1° | 108.1° |
| C15 | C16 | C17 | 110.5° | 108.4° |
| C15 | C16 | H8 | 109.2° | 109.7° |
| C15 | C16 | H9 | 109.2° | 109.7° |
| C15 | O2 | C18 | 122.3° | 117.2° |
| C13 | C14 | C9 | 119.9° | 119.9° |
| C13 | C14 | H7 | 120.1° | 120.1° |
| C16 | C17 | N3 | 109.5° | 109.9° |
| C17 | C16 | H8 | 109.2° | 109.7° |
| C17 | C16 | H9 | 109.2° | 109.7° |
| C16 | C17 | H14 | 109.5° | 109.4° |
| C16 | C17 | H15 | 109.5° | 109.4° |
| C10 | C9 | C14 | 120.4° | 119.9° |
| C10 | C9 | N2 | 115.6° | 120.1° |
| C9 | C10 | H4 | 120.2° | 120.1° |
| C14 | C9 | N2 | 124.0° | 120.1° |
| C9 | C14 | H7 | 120.0° | 120.1° |
| O2 | C18 | N3 | 118.3° | 123.1° |
| O2 | C18 | O1 | 117.6° | 118.4° |
| C9 | N2 | C8 | 129.5° | 120.0° |
| C9 | N2 | H16 | 115.3° | 120.0° |
| C17 | N3 | C18 | 126.4° | 122.9° |
| C17 | N3 | H13 | 116.8° | 118.5° |
| N3 | C17 | H14 | 109.4° | 109.4° |
| N3 | C17 | H15 | 109.5° | 109.3° |
| N2 | C8 | O | 125.1° | 120.0° |
| N2 | C8 | C3 | 113.2° | 120.0° |
| C8 | N2 | H16 | 115.2° | 120.0° |
| O | C8 | C3 | 121.8° | 120.0° |
| C8 | C3 | N | 117.1° | 120.6° |
| C8 | C3 | C2 | 120.8° | 120.5° |
| N3 | C18 | O1 | 124.1° | 118.5° |
| C18 | N3 | H13 | 116.8° | 118.6° |
| N | C3 | C2 | 122.1° | 118.9° |
| C3 | N | C4 | 116.7° | 120.8° |
| C3 | C2 | C1 | 117.7° | 118.2° |
| C3 | C2 | H1 | 121.1° | 120.8° |
| N | C4 | C5 | 114.8° | 119.0° |
| N | C4 | N1 | 125.7° | 121.9° |
| C2 | C1 | N1 | 121.2° | 119.2° |
| C2 | C1 | C | 122.1° | 120.4° |
| C1 | C2 | H1 | 121.2° | 120.9° |
| C7 | C6 | C5 | 60.5° | 60.0° |
| C6 | C7 | C5 | 60.5° | 60.0° |
| C6 | C7 | H2 | 119.9° | 117.5° |
| C6 | C7 | H3 | 119.9° | 117.5° |
| C7 | C6 | H18 | 119.9° | 117.5° |
| C7 | C6 | H19 | 119.9° | 117.5° |
| C6 | C5 | C4 | 119.3° | 117.5° |
| C6 | C5 | C7 | 59.0° | 60.0° |
| C6 | C5 | H17 | 115.9° | 117.5° |
| C5 | C6 | H18 | 119.9° | 117.5° |
| C5 | C6 | H19 | 119.9° | 117.5° |
| C5 | C4 | N1 | 119.5° | 119.1° |
| C4 | C5 | C7 | 118.8° | 117.5° |
| C4 | C5 | H17 | 115.9° | 115.5° |
| C4 | N1 | C1 | 116.6° | 121.0° |
| N1 | C1 | C | 116.7° | 120.4° |
| C1 | C | H20 | 109.5° | 109.4° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C5 | C7 | H2 | 119.9° | 117.5° |
| C5 | C7 | H3 | 119.9° | 117.5° |
| C7 | C5 | H17 | 115.9° | 117.5° |
| H2 | C7 | H3 | 109.5° | 115.6° |
| H8 | C16 | H9 | 109.5° | 109.7° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.3° |
| H18 | C6 | H19 | 109.5° | 115.6° |
| H20 | C | H21 | 109.4° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C15 | C13 | C12 | 75.7° | 90.7° |
| C19 | C15 | C13 | C16 | 123.8° | 120.7° |
| C19 | C15 | C13 | O2 | 116.6° | 120.7° |
| C19 | C15 | C16 | O2 | 116.7° | 119.7° |
| C19 | C15 | C13 | C14 | 104.6° | 89.1° |
| C19 | C15 | C16 | C17 | 171.4° | 58.0° |
| C19 | C15 | O2 | C18 | 155.6° | 73.3° |
| C19 | C15 | C16 | H8 | 68.5° | 177.7° |
| C19 | C15 | C16 | H9 | 51.2° | 61.8° |
| C15 | C19 | H10 | H11 | 120.0° | 120.0° |
| C15 | C19 | H10 | H12 | 120.0° | 120.0° |
| C15 | C19 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | C15 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | C9 | 0.7° | 0.0° |
| C12 | C11 | C10 | H4 | 179.3° | 179.9° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C13 | C15 | C14 | 179.7° | 179.7° |
| C12 | C13 | C15 | C16 | 48.1° | 30.0° |
| C12 | C13 | C15 | O2 | 167.7° | 148.6° |
| C12 | C13 | C14 | C9 | 0.0° | 0.6° |
| C13 | C12 | C11 | H5 | 179.2° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 0.3° | 0.3° |
| C11 | C10 | C9 | N2 | 179.6° | 180.0° |
| C10 | C11 | C12 | H6 | 179.3° | 180.0° |
| C13 | C15 | C16 | O2 | 119.8° | 119.6° |
| C13 | C15 | C16 | C17 | 65.1° | 178.6° |
| C15 | C13 | C14 | C9 | 179.8° | 179.7° |
| C13 | C15 | O2 | C18 | 84.6° | 166.1° |
| C15 | C13 | C12 | H6 | 0.6° | 0.0° |
| C15 | C13 | C14 | H7 | 0.2° | 0.3° |
| C13 | C15 | C16 | H8 | 55.0° | 61.6° |
| C13 | C15 | C16 | H9 | 174.7° | 58.9° |
| C13 | C15 | C19 | H10 | 180.0° | 60.0° |
| C13 | C15 | C19 | H11 | 60.0° | 180.0° |
| C13 | C15 | C19 | H12 | 60.0° | 60.0° |
| C16 | C15 | C13 | C14 | 131.6° | 150.3° |
| C15 | C16 | C17 | H8 | 120.1° | 119.8° |
| C15 | C16 | C17 | H9 | 120.1° | 119.8° |
| C16 | C15 | O2 | C18 | 35.3° | 46.4° |
| C15 | C16 | C17 | N3 | 47.1° | 47.9° |
| C15 | C16 | H8 | H9 | 119.5° | 120.6° |
| C16 | C15 | C19 | H10 | 57.3° | 179.3° |
| C16 | C15 | C19 | H11 | 62.7° | 59.4° |
| C16 | C15 | C19 | H12 | 177.3° | 60.7° |
| C15 | C16 | C17 | H14 | 72.8° | 168.1° |
| C15 | C16 | C17 | H15 | 167.2° | 72.1° |
| O2 | C15 | C13 | C14 | 12.0° | 31.6° |
| O2 | C15 | C16 | C17 | 54.6° | 61.7° |
| C15 | O2 | C18 | N3 | 7.2° | 16.8° |
| C15 | O2 | C18 | O1 | 172.3° | 163.2° |
| O2 | C15 | C16 | H8 | 174.8° | 58.0° |
| O2 | C15 | C16 | H9 | 65.5° | 178.5° |
| O2 | C15 | C19 | H10 | 61.3° | 60.7° |
| O2 | C15 | C19 | H11 | 178.7° | 59.3° |
| O2 | C15 | C19 | H12 | 58.7° | 179.3° |
| C13 | C14 | C9 | C10 | 0.0° | 0.6° |
| C13 | C14 | C9 | H7 | 180.0° | 179.4° |
| C13 | C14 | C9 | N2 | 180.0° | 179.7° |
| C14 | C13 | C12 | H6 | 179.7° | 179.7° |
| C16 | C17 | N3 | H14 | 120.0° | 120.2° |
| C16 | C17 | N3 | H15 | 120.0° | 120.1° |
| C16 | C17 | N3 | C18 | 20.2° | 19.4° |
| C17 | C16 | H8 | H9 | 119.5° | 120.5° |
| C16 | C17 | N3 | H13 | 159.8° | 160.6° |
| C16 | C17 | H14 | H15 | 120.0° | 119.8° |
| C10 | C9 | C14 | N2 | 179.9° | 179.7° |
| C10 | C9 | N2 | C8 | 155.8° | 35.1° |
| C9 | C10 | C11 | H5 | 179.3° | 180.0° |
| C10 | C9 | C14 | H7 | 179.9° | 180.0° |
| C10 | C9 | N2 | H16 | 24.2° | 144.9° |
| C14 | C9 | N2 | C8 | 24.2° | 145.2° |
| C14 | C9 | C10 | H4 | 179.7° | 179.8° |
| C14 | C9 | N2 | H16 | 155.8° | 34.8° |
| O2 | C18 | N3 | C17 | 1.2° | 2.2° |
| O2 | C18 | N3 | O1 | 179.5° | 180.0° |
| O2 | C18 | N3 | H13 | 178.8° | 177.7° |
| C9 | N2 | C8 | H16 | 180.0° | 180.0° |
| C9 | N2 | C8 | O | 12.7° | 4.7° |
| C9 | N2 | C8 | C3 | 167.1° | 175.3° |
| N2 | C9 | C10 | H4 | 0.4° | 0.1° |
| N2 | C9 | C14 | H7 | 0.0° | 0.4° |
| C17 | N3 | C18 | H13 | 180.0° | 179.9° |
| C17 | N3 | C18 | O1 | 179.4° | 177.7° |
| N3 | C17 | C16 | H8 | 167.3° | 71.8° |
| N3 | C17 | C16 | H9 | 73.0° | 167.7° |
| N3 | C17 | H14 | H15 | 119.9° | 119.7° |
| N2 | C8 | O | C3 | 179.8° | 180.0° |
| N2 | C8 | C3 | N | 3.4° | 0.0° |
| N2 | C8 | C3 | C2 | 177.0° | 179.9° |
| O | C8 | C3 | N | 176.5° | 180.0° |
| O | C8 | C3 | C2 | 3.2° | 0.1° |
| O | C8 | N2 | H16 | 167.3° | 175.4° |
| C8 | C3 | N | C2 | 179.6° | 179.9° |
| C8 | C3 | N | C4 | 179.4° | 180.0° |
| C8 | C3 | C2 | C1 | 179.5° | 180.0° |
| C8 | C3 | C2 | H1 | 0.4° | 0.1° |
| C3 | C8 | N2 | H16 | 12.8° | 4.6° |
| C18 | N3 | C17 | H14 | 99.8° | 139.6° |
| C18 | N3 | C17 | H15 | 140.3° | 100.7° |
| O1 | C18 | N3 | H13 | 0.6° | 2.3° |
| N | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | N | C4 | C5 | 179.8° | 180.0° |
| C3 | N | C4 | N1 | 0.3° | 0.0° |
| N | C3 | C2 | H1 | 179.9° | 180.0° |
| C2 | C3 | N | C4 | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 0.0° | 0.0° |
| C3 | C2 | C1 | C | 179.9° | 179.8° |
| N | C4 | C5 | C6 | 39.6° | 8.6° |
| N | C4 | C5 | N1 | 180.0° | 180.0° |
| N | C4 | N1 | C1 | 0.2° | 0.0° |
| N | C4 | C5 | C7 | 28.9° | 60.0° |
| N | C4 | C5 | H17 | 174.3° | 154.3° |
| C2 | C1 | N1 | C4 | 0.0° | 0.0° |
| C2 | C1 | N1 | C | 180.0° | 179.7° |
| C2 | C1 | C | H20 | 180.0° | 89.7° |
| C2 | C1 | C | H21 | 60.1° | 30.2° |
| C2 | C1 | C | H22 | 59.9° | 150.3° |
| C7 | C6 | C5 | H18 | 109.6° | 107.4° |
| C7 | C6 | C5 | H19 | 109.6° | 107.5° |
| C6 | C7 | C5 | C4 | 108.7° | 107.5° |
| C6 | C7 | C5 | H2 | 109.6° | 107.5° |
| C6 | C7 | C5 | H3 | 109.6° | 107.5° |
| C6 | C7 | H2 | H3 | 144.5° | 145.8° |
| C7 | C6 | C5 | H17 | 105.9° | 107.5° |
| C7 | C6 | H18 | H19 | 144.5° | 145.6° |
| C6 | C5 | C4 | H17 | 146.1° | 145.7° |
| C6 | C5 | C4 | N1 | 140.4° | 171.4° |
| C5 | C6 | H18 | H19 | 144.4° | 145.8° |
| C5 | C4 | N1 | C1 | 179.8° | 180.0° |
| C4 | C5 | C7 | H17 | 145.4° | 145.0° |
| C4 | C5 | C7 | H2 | 141.7° | 0.0° |
| C4 | C5 | C7 | H3 | 0.9° | 144.9° |
| C4 | C5 | C6 | H18 | 1.7° | 0.0° |
| C4 | C5 | C6 | H19 | 142.4° | 145.1° |
| C4 | N1 | C1 | C | 180.0° | 179.7° |
| N1 | C4 | C5 | C7 | 151.1° | 120.0° |
| N1 | C4 | C5 | H17 | 5.7° | 25.7° |
| N1 | C1 | C2 | H1 | 180.0° | 179.9° |
| N1 | C1 | C | H20 | 0.0° | 90.0° |
| N1 | C1 | C | H21 | 120.0° | 150.0° |
| N1 | C1 | C | H22 | 120.0° | 30.0° |
| C | C1 | C2 | H1 | 0.1° | 0.3° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C5 | C7 | H2 | H3 | 144.5° | 145.6° |
| H2 | C7 | C5 | H17 | 3.6° | 145.0° |
| H2 | C7 | C6 | H18 | 140.8° | 0.1° |
| H2 | C7 | C6 | H19 | 0.0° | 145.0° |
| H3 | C7 | C5 | H17 | 144.4° | 0.0° |
| H3 | C7 | C6 | H18 | 0.0° | 145.1° |
| H3 | C7 | C6 | H19 | 140.8° | 0.1° |
| H4 | C10 | C11 | H5 | 0.7° | 0.1° |
| H5 | C11 | C12 | H6 | 0.7° | 0.0° |
| H8 | C16 | C17 | H14 | 47.3° | 48.4° |
| H8 | C16 | C17 | H15 | 72.7° | 168.1° |
| H9 | C16 | C17 | H14 | 167.0° | 72.1° |
| H9 | C16 | C17 | H15 | 47.0° | 47.7° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | N3 | C17 | H14 | 80.2° | 40.4° |
| H13 | N3 | C17 | H15 | 39.8° | 79.3° |
| H17 | C5 | C6 | H18 | 144.4° | 145.1° |
| H17 | C5 | C6 | H19 | 3.7° | 0.0° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
