A1JO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.41Å | 1.38Å | |
| C3 | C2 | sing | 1.47Å | 1.40Å | |
| C4 | C5 | doub | 1.36Å | 1.34Å | |
| O1 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | C1 | doub | 1.36Å | 1.37Å | |
| C16 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| CL | C17 | sing | 1.74Å | 1.74Å | |
| C5 | N | sing | 1.34Å | 1.36Å | |
| N3 | C15 | sing | 1.32Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.38Å | |
| C1 | C | sing | 1.48Å | 1.43Å | |
| N | N1 | sing | 1.41Å | 1.42Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C15 | N1 | sing | 1.38Å | 1.41Å | |
| C15 | C19 | doub | 1.41Å | 1.45Å | Aromatic |
| C | N2 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| C18 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.48Å | 1.46Å | |
| C19 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C14 | sing | 1.53Å | 1.53Å | |
| C20 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 120.0° | 120.9° |
| O2 | C3 | C2 | 120.2° | 120.9° |
| C4 | C3 | C2 | 119.8° | 118.2° |
| C3 | C4 | C5 | 118.9° | 119.6° |
| C3 | C4 | H1 | 120.5° | 120.2° |
| C3 | C2 | O1 | 118.2° | 120.9° |
| C3 | C2 | C1 | 121.7° | 118.2° |
| C4 | C5 | N | 120.3° | 121.6° |
| C5 | C4 | H1 | 120.6° | 120.2° |
| C4 | C5 | H2 | 119.8° | 119.3° |
| O1 | C2 | C1 | 120.0° | 120.9° |
| C2 | O1 | H12 | 109.5° | 114.0° |
| C2 | C1 | N | 115.6° | 120.3° |
| C2 | C1 | C | 122.5° | 121.0° |
| N3 | C16 | C17 | 123.0° | 122.0° |
| C16 | N3 | C15 | 118.1° | 122.8° |
| N3 | C16 | H8 | 118.5° | 119.0° |
| C16 | C17 | CL | 118.8° | 120.7° |
| C16 | C17 | C18 | 121.7° | 118.7° |
| C17 | C16 | H8 | 118.5° | 119.0° |
| CL | C17 | C18 | 119.5° | 120.7° |
| C5 | N | C1 | 123.7° | 122.1° |
| C5 | N | N1 | 119.5° | 121.1° |
| N | C5 | H2 | 119.9° | 119.2° |
| N3 | C15 | N1 | 117.9° | 120.2° |
| N3 | C15 | C19 | 122.9° | 119.6° |
| C17 | C18 | C19 | 117.5° | 118.5° |
| C17 | C18 | C22 | 124.6° | 123.1° |
| N | C1 | C | 121.6° | 118.7° |
| C1 | N | N1 | 116.7° | 116.8° |
| C1 | C | O | 123.9° | 120.3° |
| C1 | C | N2 | 115.0° | 119.3° |
| N | N1 | C15 | 114.4° | 121.8° |
| N | N1 | C6 | 110.6° | 116.3° |
| O | C | N2 | 120.9° | 120.4° |
| N1 | C15 | C19 | 119.2° | 120.2° |
| C15 | N1 | C6 | 116.0° | 121.9° |
| C15 | C19 | C18 | 116.8° | 118.5° |
| C15 | C19 | C20 | 127.0° | 122.8° |
| C | N2 | C6 | 120.5° | 119.4° |
| C | N2 | C7 | 120.1° | 120.3° |
| C19 | C18 | C22 | 117.9° | 118.4° |
| C18 | C19 | C20 | 116.1° | 118.7° |
| C18 | C22 | C21 | 119.4° | 118.5° |
| C18 | C22 | H10 | 120.3° | 120.8° |
| N1 | C6 | N2 | 108.6° | 108.0° |
| N1 | C6 | H3 | 109.7° | 109.7° |
| N1 | C6 | H4 | 109.7° | 109.7° |
| C19 | C20 | N4 | 124.8° | 119.7° |
| C19 | C20 | H11 | 117.6° | 120.1° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H17 | 119.9° | 120.0° |
| C10 | C9 | H18 | 119.6° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | C13 | 118.2° | 120.0° |
| C8 | C9 | H18 | 119.7° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H6 | 120.1° | 120.0° |
| C11 | C10 | H17 | 119.9° | 120.0° |
| C22 | C21 | N4 | 124.2° | 121.8° |
| C22 | C21 | H9 | 117.9° | 119.1° |
| C21 | C22 | H10 | 120.3° | 120.7° |
| C6 | N2 | C7 | 119.4° | 120.3° |
| N2 | C6 | H3 | 109.7° | 109.7° |
| N2 | C6 | H4 | 109.7° | 109.8° |
| N2 | C7 | C8 | 109.9° | 109.5° |
| N2 | C7 | C14 | 110.7° | 109.5° |
| N2 | C7 | H5 | 107.3° | 109.5° |
| C8 | C7 | C14 | 114.9° | 109.5° |
| C7 | C8 | C13 | 121.5° | 120.0° |
| C8 | C7 | H5 | 106.8° | 109.5° |
| C14 | C7 | H5 | 106.8° | 109.5° |
| C7 | C14 | H13 | 109.5° | 109.5° |
| C7 | C14 | H14 | 109.5° | 109.5° |
| C7 | C14 | H15 | 109.5° | 109.5° |
| C20 | N4 | C21 | 117.6° | 122.9° |
| N4 | C20 | H11 | 117.6° | 120.2° |
| C8 | C13 | C12 | 120.8° | 120.0° |
| C8 | C13 | H16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C12 | C11 | H6 | 120.1° | 120.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| N4 | C21 | H9 | 117.9° | 119.1° |
| C13 | C12 | H7 | 119.9° | 120.0° |
| C12 | C13 | H16 | 119.6° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.8° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H13 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | C2 | 179.4° | 179.9° |
| O2 | C3 | C4 | C5 | 180.0° | 179.5° |
| O2 | C3 | C2 | O1 | 0.3° | 0.3° |
| O2 | C3 | C2 | C1 | 177.5° | 179.6° |
| O2 | C3 | C4 | H1 | 0.0° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 179.7° | 179.6° |
| C4 | C3 | C2 | C1 | 1.9° | 0.4° |
| C3 | C4 | C5 | N | 2.6° | 0.1° |
| C3 | C4 | C5 | H2 | 177.4° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C3 | C2 | O1 | C1 | 177.8° | 180.0° |
| C3 | C2 | C1 | N | 2.3° | 0.4° |
| C3 | C2 | C1 | C | 176.0° | 179.3° |
| C2 | C3 | C4 | H1 | 179.4° | 179.4° |
| C3 | C2 | O1 | H12 | 0.2° | 0.0° |
| C4 | C5 | N | H2 | 180.0° | 180.0° |
| C4 | C5 | N | C1 | 2.3° | 0.9° |
| C4 | C5 | N | N1 | 177.6° | 178.7° |
| O1 | C2 | C1 | N | 180.0° | 179.6° |
| O1 | C2 | C1 | C | 6.2° | 0.7° |
| C2 | C1 | N | C5 | 0.2° | 1.1° |
| C2 | C1 | N | C | 173.8° | 179.7° |
| C2 | C1 | N | N1 | 175.3° | 178.6° |
| C2 | C1 | C | O | 19.1° | 18.1° |
| C2 | C1 | C | N2 | 165.9° | 161.9° |
| C1 | C2 | O1 | H12 | 177.7° | 180.0° |
| N3 | C16 | C17 | H8 | 180.0° | 180.0° |
| N3 | C16 | C17 | CL | 179.6° | 180.0° |
| N3 | C16 | C17 | C18 | 0.2° | 0.2° |
| C16 | N3 | C15 | N1 | 179.7° | 179.9° |
| C16 | N3 | C15 | C19 | 0.6° | 0.3° |
| C16 | C17 | CL | C18 | 179.4° | 179.8° |
| C17 | C16 | N3 | C15 | 0.3° | 0.1° |
| C16 | C17 | C18 | C19 | 0.3° | 0.2° |
| C16 | C17 | C18 | C22 | 179.7° | 180.0° |
| CL | C17 | C18 | C19 | 179.7° | 180.0° |
| CL | C17 | C18 | C22 | 1.0° | 0.3° |
| CL | C17 | C16 | H8 | 0.4° | 0.0° |
| C5 | N | C1 | N1 | 175.5° | 179.6° |
| C5 | N | C1 | C | 174.0° | 178.6° |
| C5 | N | N1 | C15 | 81.2° | 35.6° |
| C5 | N | N1 | C6 | 145.5° | 144.3° |
| N | C5 | C4 | H1 | 177.4° | 179.9° |
| N3 | C15 | N1 | N | 16.7° | 94.4° |
| N3 | C15 | N1 | C19 | 179.1° | 179.8° |
| N3 | C15 | C19 | C18 | 0.7° | 0.3° |
| N3 | C15 | N1 | C6 | 114.0° | 85.5° |
| N3 | C15 | C19 | C20 | 180.0° | 179.7° |
| C15 | N3 | C16 | H8 | 179.6° | 180.0° |
| C17 | C18 | C19 | C15 | 0.5° | 0.0° |
| C17 | C18 | C19 | C22 | 179.4° | 179.8° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C22 | C21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H8 | 179.8° | 179.8° |
| C17 | C18 | C22 | H10 | 0.0° | 0.0° |
| N | C1 | C | O | 154.2° | 161.6° |
| C1 | N | N1 | C15 | 94.4° | 144.7° |
| N | C1 | C | N2 | 20.7° | 18.4° |
| C1 | N | N1 | C6 | 38.9° | 35.3° |
| C1 | N | C5 | H2 | 177.7° | 179.0° |
| C | C1 | N | N1 | 1.5° | 1.8° |
| C1 | C | O | N2 | 174.7° | 180.0° |
| C1 | C | N2 | C6 | 2.6° | 3.2° |
| C1 | C | N2 | C7 | 175.9° | 176.8° |
| N | N1 | C15 | C6 | 130.7° | 179.9° |
| N | N1 | C15 | C19 | 162.5° | 85.4° |
| N | N1 | C6 | N2 | 58.3° | 53.5° |
| N1 | N | C5 | H2 | 2.4° | 1.3° |
| N | N1 | C6 | H3 | 61.6° | 173.1° |
| N | N1 | C6 | H4 | 178.1° | 66.2° |
| O | C | N2 | C6 | 177.7° | 176.7° |
| O | C | N2 | C7 | 0.7° | 3.2° |
| N1 | C15 | C19 | C18 | 179.8° | 180.0° |
| N1 | C15 | C19 | C20 | 0.9° | 0.0° |
| C15 | N1 | C6 | N2 | 74.2° | 126.6° |
| C15 | N1 | C6 | H3 | 165.9° | 6.9° |
| C15 | N1 | C6 | H4 | 45.6° | 113.7° |
| C15 | C19 | C18 | C20 | 179.3° | 180.0° |
| C15 | C19 | C18 | C22 | 180.0° | 179.8° |
| C19 | C15 | N1 | C6 | 66.8° | 94.7° |
| C15 | C19 | C20 | N4 | 179.6° | 180.0° |
| C15 | C19 | C20 | H11 | 0.4° | 0.0° |
| C | N2 | C6 | N1 | 41.3° | 36.7° |
| C | N2 | C6 | C7 | 178.5° | 179.9° |
| C | N2 | C7 | C8 | 115.7° | 57.0° |
| C | N2 | C7 | C14 | 116.3° | 63.0° |
| C | N2 | C6 | H3 | 78.6° | 156.3° |
| C | N2 | C6 | H4 | 161.1° | 82.9° |
| C | N2 | C7 | H5 | 0.1° | 177.0° |
| C19 | C18 | C22 | C21 | 0.6° | 0.2° |
| C18 | C19 | C20 | N4 | 0.4° | 0.0° |
| C19 | C18 | C22 | H10 | 179.4° | 179.8° |
| C18 | C19 | C20 | H11 | 179.6° | 180.0° |
| C22 | C18 | C19 | C20 | 0.7° | 0.2° |
| C18 | C22 | C21 | H10 | 180.0° | 180.0° |
| C18 | C22 | C21 | N4 | 0.1° | 0.0° |
| C18 | C22 | C21 | H9 | 179.9° | 179.7° |
| N1 | C6 | N2 | H3 | 119.9° | 119.6° |
| N1 | C6 | N2 | H4 | 119.8° | 119.6° |
| N1 | C6 | N2 | C7 | 137.2° | 143.4° |
| N1 | C6 | H3 | H4 | 120.4° | 120.6° |
| C19 | C20 | N4 | H11 | 180.0° | 180.0° |
| C19 | C20 | N4 | C21 | 0.1° | 0.2° |
| C10 | C9 | C8 | H18 | 180.0° | 180.0° |
| C9 | C10 | C11 | H17 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 178.1° | 180.0° |
| C10 | C9 | C8 | C13 | 4.0° | 0.3° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C9 | C10 | C11 | H6 | 179.2° | 179.8° |
| C8 | C9 | C10 | C11 | 1.6° | 0.0° |
| C9 | C8 | C7 | N2 | 72.4° | 78.4° |
| C9 | C8 | C7 | C13 | 173.9° | 179.7° |
| C9 | C8 | C7 | C14 | 161.9° | 161.6° |
| C9 | C8 | C13 | C12 | 4.0° | 0.3° |
| C9 | C8 | C7 | H5 | 43.7° | 41.6° |
| C9 | C8 | C13 | H16 | 176.0° | 179.7° |
| C8 | C9 | C10 | H17 | 178.4° | 179.7° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.3° |
| C10 | C11 | C12 | H7 | 179.1° | 180.0° |
| C11 | C10 | C9 | H18 | 178.3° | 180.0° |
| C22 | C21 | N4 | C20 | 0.3° | 0.2° |
| C22 | C21 | N4 | H9 | 180.0° | 179.7° |
| C6 | N2 | C7 | C8 | 62.8° | 123.0° |
| C6 | N2 | C7 | C14 | 65.2° | 117.0° |
| N2 | C6 | H3 | H4 | 120.4° | 120.8° |
| C6 | N2 | C7 | H5 | 178.6° | 3.0° |
| N2 | C7 | C8 | C14 | 125.7° | 120.0° |
| N2 | C7 | C8 | H5 | 116.1° | 120.0° |
| N2 | C7 | C14 | H5 | 116.5° | 120.0° |
| N2 | C7 | C8 | C13 | 101.6° | 101.3° |
| C7 | N2 | C6 | H3 | 103.0° | 23.8° |
| C7 | N2 | C6 | H4 | 17.3° | 97.0° |
| N2 | C7 | C14 | H13 | 180.0° | 180.0° |
| N2 | C7 | C14 | H14 | 60.0° | 60.0° |
| N2 | C7 | C14 | H15 | 60.0° | 59.9° |
| C8 | C7 | C14 | H5 | 118.2° | 120.0° |
| C7 | C8 | C13 | C12 | 178.0° | 180.0° |
| C8 | C7 | C14 | H13 | 54.7° | 60.0° |
| C8 | C7 | C14 | H14 | 174.7° | 180.0° |
| C8 | C7 | C14 | H15 | 65.3° | 60.0° |
| C7 | C8 | C13 | H16 | 2.0° | 0.0° |
| C7 | C8 | C9 | H18 | 1.9° | 0.0° |
| C14 | C7 | C8 | C13 | 24.1° | 18.7° |
| C7 | C14 | H13 | H14 | 120.0° | 120.0° |
| C7 | C14 | H13 | H15 | 120.0° | 120.1° |
| C7 | C14 | H14 | H15 | 120.0° | 120.0° |
| C20 | N4 | C21 | H9 | 179.7° | 180.0° |
| C8 | C13 | C12 | C11 | 1.6° | NaN° |
| C8 | C13 | C12 | H16 | 180.0° | 180.0° |
| C13 | C8 | C7 | H5 | 142.3° | 138.7° |
| C8 | C13 | C12 | H7 | 178.4° | 179.7° |
| C13 | C8 | C9 | H18 | 176.0° | 179.7° |
| C11 | C12 | C13 | H7 | 180.0° | 179.7° |
| C11 | C12 | C13 | H16 | 178.4° | 180.0° |
| C12 | C11 | C10 | H17 | 179.1° | 180.0° |
| N4 | C21 | C22 | H10 | 179.9° | 180.0° |
| C21 | N4 | C20 | H11 | 179.8° | 179.8° |
| C13 | C12 | C11 | H6 | 179.2° | 179.8° |
| H1 | C4 | C5 | H2 | 2.6° | 0.1° |
| H5 | C7 | C14 | H13 | 63.5° | 60.0° |
| H5 | C7 | C14 | H14 | 56.5° | 60.0° |
| H5 | C7 | C14 | H15 | 176.5° | 179.9° |
| H6 | C11 | C12 | H7 | 0.8° | 0.1° |
| H6 | C11 | C10 | H17 | 0.8° | 0.0° |
| H7 | C12 | C13 | H16 | 1.6° | 0.3° |
| H9 | C21 | C22 | H10 | 0.1° | 0.3° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H17 | C10 | C9 | H18 | 1.6° | 0.3° |
