A1CJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C15 | sing | 1.43Å | 1.42Å | |
| O2 | C13 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.43Å | 1.45Å | |
| C13 | N2 | sing | 1.35Å | 1.35Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | trip | 1.17Å | 1.20Å | |
| C11 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C1 | O | sing | 1.34Å | 1.35Å | Aromatic |
| N | O | sing | 1.21Å | 1.42Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C15 | C14 | 111.6° | 109.4° |
| O3 | C15 | H6 | 108.9° | 109.5° |
| O3 | C15 | H7 | 108.9° | 109.5° |
| C15 | O3 | H21 | 109.5° | 114.0° |
| O2 | C13 | C12 | 119.8° | 120.0° |
| O2 | C13 | N2 | 122.7° | 120.0° |
| C7 | C8 | C9 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.3° |
| C8 | C7 | H17 | 119.8° | 119.8° |
| C7 | C8 | H18 | 120.0° | 120.1° |
| C8 | C9 | C11 | 119.8° | 120.1° |
| C8 | C9 | C10 | 119.7° | 119.7° |
| C9 | C8 | H18 | 120.0° | 120.0° |
| C15 | C14 | N2 | 110.3° | 109.4° |
| C15 | C14 | C16 | 111.5° | 109.5° |
| C15 | C14 | H5 | 107.9° | 109.4° |
| C14 | C15 | H6 | 108.9° | 109.5° |
| C14 | C15 | H7 | 108.9° | 109.4° |
| C7 | C6 | C5 | 120.0° | 120.2° |
| C7 | C6 | H16 | 120.0° | 119.9° |
| C6 | C7 | H17 | 119.7° | 119.9° |
| C12 | C13 | N2 | 117.5° | 120.0° |
| C13 | C12 | C11 | 167.7° | 179.9° |
| C13 | N2 | C14 | 122.5° | 120.0° |
| C13 | N2 | H20 | 118.8° | 120.0° |
| N2 | C14 | C16 | 110.7° | 109.5° |
| N2 | C14 | H5 | 108.6° | 109.5° |
| C14 | N2 | H20 | 118.7° | 120.0° |
| C14 | C16 | C17 | 114.4° | 109.4° |
| C16 | C14 | H5 | 107.7° | 109.5° |
| C14 | C16 | H8 | 108.2° | 109.5° |
| C14 | C16 | H9 | 108.2° | 109.4° |
| C12 | C11 | C9 | 174.4° | 179.9° |
| C11 | C9 | C10 | 120.5° | 120.2° |
| C9 | C10 | C5 | 119.9° | 119.7° |
| C9 | C10 | H4 | 120.1° | 120.2° |
| C6 | C5 | C10 | 119.9° | 120.1° |
| C6 | C5 | N1 | 116.0° | 120.0° |
| C5 | C6 | H16 | 120.0° | 119.9° |
| C10 | C5 | N1 | 124.1° | 120.0° |
| C5 | C10 | H4 | 120.0° | 120.1° |
| C5 | N1 | C4 | 129.7° | 120.0° |
| C5 | N1 | H19 | 115.2° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C16 | C17 | C22 | 120.8° | 120.0° |
| C17 | C16 | H8 | 108.2° | 109.5° |
| C17 | C16 | H9 | 108.3° | 109.5° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C18 | C17 | C22 | 118.5° | 120.0° |
| C17 | C18 | H10 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | H10 | 119.7° | 120.0° |
| C18 | C19 | H11 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.7° | 120.0° |
| C17 | C22 | H15 | 119.7° | 120.0° |
| N1 | C4 | O1 | 125.4° | 120.0° |
| N1 | C4 | C3 | 113.0° | 120.0° |
| C4 | N1 | H19 | 115.2° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C20 | C19 | H11 | 119.9° | 120.0° |
| C19 | C20 | H13 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.2° | 119.9° |
| C22 | C21 | H14 | 119.9° | 120.0° |
| C21 | C22 | H15 | 119.6° | 120.0° |
| C21 | C20 | H13 | 120.2° | 119.9° |
| C20 | C21 | H14 | 119.9° | 120.0° |
| O1 | C4 | C3 | 121.6° | 120.0° |
| C4 | C3 | C2 | 127.0° | 126.9° |
| C4 | C3 | N | 121.0° | 127.0° |
| C3 | C2 | C1 | 104.9° | 103.9° |
| C2 | C3 | N | 112.0° | 106.1° |
| C3 | C2 | H12 | 127.5° | 128.0° |
| C2 | C1 | C | 134.1° | 126.6° |
| C2 | C1 | O | 109.9° | 106.7° |
| C1 | C2 | H12 | 127.6° | 128.1° |
| C3 | N | O | 104.7° | 111.5° |
| C | C1 | O | 116.0° | 126.7° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | O | N | 108.6° | 111.9° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.6° |
| H8 | C16 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C15 | C14 | H6 | 120.3° | 120.0° |
| O3 | C15 | C14 | H7 | 120.3° | 120.0° |
| O3 | C15 | C14 | N2 | 49.9° | 65.0° |
| O3 | C15 | C14 | C16 | 173.3° | 55.0° |
| O3 | C15 | C14 | H5 | 68.6° | 175.0° |
| O3 | C15 | H6 | H7 | 119.0° | 120.1° |
| O2 | C13 | C12 | N2 | 179.9° | 179.9° |
| O2 | C13 | N2 | C14 | 0.3° | 0.1° |
| O2 | C13 | C12 | C11 | 2.0° | 82.7° |
| O2 | C13 | N2 | H20 | 179.7° | 180.0° |
| C7 | C8 | C9 | H18 | 180.0° | 179.8° |
| C8 | C7 | C6 | H17 | 180.0° | 179.9° |
| C7 | C8 | C9 | C11 | 179.2° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H16 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C9 | C11 | C12 | 7.4° | 127.3° |
| C8 | C9 | C11 | C10 | 179.2° | 179.5° |
| C8 | C9 | C10 | C5 | 0.3° | 0.6° |
| C8 | C9 | C10 | H4 | 179.7° | 179.7° |
| C9 | C8 | C7 | H17 | 180.0° | 179.8° |
| C15 | C14 | N2 | C13 | 93.5° | 85.0° |
| C15 | C14 | N2 | C16 | 123.9° | 120.0° |
| C15 | C14 | N2 | H5 | 118.1° | 119.9° |
| C15 | C14 | C16 | H5 | 118.2° | 120.0° |
| C15 | C14 | C16 | C17 | 179.3° | 175.0° |
| C14 | C15 | H6 | H7 | 119.0° | 120.0° |
| C15 | C14 | C16 | H8 | 60.0° | 65.0° |
| C15 | C14 | C16 | H9 | 58.5° | 55.0° |
| C15 | C14 | N2 | H20 | 86.5° | 95.1° |
| C14 | C15 | O3 | H21 | 180.0° | 180.0° |
| C7 | C6 | C5 | H16 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.3° | 0.0° |
| C7 | C6 | C5 | N1 | 178.2° | 180.0° |
| C6 | C7 | C8 | H18 | 179.9° | 180.0° |
| C12 | C13 | N2 | C14 | 179.6° | 180.0° |
| C13 | C12 | C11 | C9 | 2.6° | 150.1° |
| C12 | C13 | N2 | H20 | 0.4° | 0.1° |
| C13 | N2 | C14 | H20 | 180.0° | 179.9° |
| C13 | N2 | C14 | C16 | 142.7° | 155.0° |
| N2 | C13 | C12 | C11 | 177.8° | 97.4° |
| C13 | N2 | C14 | H5 | 24.6° | 34.9° |
| N2 | C14 | C16 | H5 | 118.6° | 120.1° |
| N2 | C14 | C16 | C17 | 57.6° | 65.0° |
| N2 | C14 | C15 | H6 | 70.4° | 54.9° |
| N2 | C14 | C15 | H7 | 170.2° | 175.0° |
| N2 | C14 | C16 | H8 | 63.2° | 55.0° |
| N2 | C14 | C16 | H9 | 178.3° | 174.9° |
| C14 | C16 | C17 | H8 | 120.7° | 120.0° |
| C14 | C16 | C17 | H9 | 120.7° | 120.0° |
| C14 | C16 | C17 | C18 | 90.0° | 89.7° |
| C14 | C16 | C17 | C22 | 89.2° | 90.1° |
| C16 | C14 | C15 | H6 | 53.0° | 174.9° |
| C16 | C14 | C15 | H7 | 66.4° | 65.0° |
| C14 | C16 | H8 | H9 | 117.7° | 120.0° |
| C16 | C14 | N2 | H20 | 37.3° | 24.9° |
| C12 | C11 | C9 | C10 | 171.9° | 52.1° |
| C11 | C9 | C10 | C5 | 178.9° | 180.0° |
| C11 | C9 | C10 | H4 | 1.1° | 0.3° |
| C11 | C9 | C8 | H18 | 0.8° | 0.2° |
| C9 | C10 | C5 | C6 | 0.4° | 0.3° |
| C9 | C10 | C5 | H4 | 180.0° | 179.7° |
| C9 | C10 | C5 | N1 | 177.9° | 179.7° |
| C10 | C9 | C8 | H18 | 179.9° | 179.7° |
| C6 | C5 | C10 | N1 | 178.3° | 180.0° |
| C6 | C5 | N1 | C4 | 161.2° | 146.6° |
| C6 | C5 | C10 | H4 | 179.6° | 180.0° |
| C5 | C6 | C7 | H17 | 179.9° | 179.9° |
| C6 | C5 | N1 | H19 | 18.8° | 33.4° |
| C10 | C5 | N1 | C4 | 20.4° | 33.4° |
| C10 | C5 | C6 | H16 | 179.7° | 180.0° |
| C10 | C5 | N1 | H19 | 159.6° | 146.6° |
| C5 | N1 | C4 | H19 | 180.0° | 180.0° |
| C5 | N1 | C4 | O1 | 0.2° | 5.3° |
| C5 | N1 | C4 | C3 | 179.5° | 174.7° |
| N1 | C5 | C10 | H4 | 2.1° | 0.0° |
| N1 | C5 | C6 | H16 | 1.9° | 0.0° |
| C16 | C17 | C18 | C22 | 179.3° | 179.8° |
| C16 | C17 | C18 | C19 | 178.6° | 179.9° |
| C16 | C17 | C22 | C21 | 178.7° | 179.8° |
| C17 | C16 | C14 | H5 | 61.0° | 55.0° |
| C17 | C16 | H8 | H9 | 117.8° | 120.1° |
| C16 | C17 | C18 | H10 | 1.4° | 0.0° |
| C16 | C17 | C22 | H15 | 1.3° | 0.1° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C22 | C21 | 0.6° | 0.4° |
| C18 | C17 | C16 | H8 | 149.2° | 150.3° |
| C18 | C17 | C16 | H9 | 30.7° | 30.2° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| C18 | C17 | C22 | H15 | 179.4° | 179.7° |
| C19 | C18 | C17 | C22 | 0.6° | 0.2° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H13 | 179.8° | 180.0° |
| C17 | C22 | C21 | H15 | 180.0° | 179.8° |
| C17 | C22 | C21 | C20 | 0.2° | 0.4° |
| C22 | C17 | C16 | H8 | 31.5° | 29.9° |
| C22 | C17 | C16 | H9 | 150.1° | 149.9° |
| C22 | C17 | C18 | H10 | 179.3° | 179.8° |
| C17 | C22 | C21 | H14 | 179.9° | 179.8° |
| N1 | C4 | O1 | C3 | 179.7° | 180.0° |
| N1 | C4 | C3 | C2 | 36.3° | 180.0° |
| N1 | C4 | C3 | N | 142.7° | 0.1° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | H10 | 179.8° | 180.0° |
| C19 | C20 | C21 | H14 | 179.7° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.8° |
| C22 | C21 | C20 | H13 | 179.7° | 179.8° |
| C21 | C20 | C19 | H11 | 179.7° | 180.0° |
| C20 | C21 | C22 | H15 | 179.8° | 179.7° |
| O1 | C4 | C3 | C2 | 143.4° | 0.0° |
| O1 | C4 | C3 | N | 37.5° | 179.9° |
| O1 | C4 | N1 | H19 | 179.8° | 174.7° |
| C4 | C3 | C2 | N | 179.1° | 179.9° |
| C4 | C3 | C2 | C1 | 178.9° | 180.0° |
| C4 | C3 | N | O | 179.1° | 180.0° |
| C4 | C3 | C2 | H12 | 1.1° | 0.0° |
| C3 | C4 | N1 | H19 | 0.4° | 5.3° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 179.5° | 180.0° |
| C3 | C2 | C1 | O | 0.2° | 0.0° |
| C2 | C3 | N | O | 0.1° | 0.0° |
| C1 | C2 | C3 | N | 0.2° | 0.0° |
| C2 | C1 | C | O | 179.7° | 180.0° |
| C2 | C1 | O | N | 0.1° | 0.0° |
| C2 | C1 | C | H1 | 179.7° | 180.0° |
| C2 | C1 | C | H2 | 59.7° | 60.0° |
| C2 | C1 | C | H3 | 60.3° | 60.0° |
| C3 | N | O | C1 | 0.0° | 0.0° |
| N | C3 | C2 | H12 | 179.8° | 179.9° |
| C | C1 | O | N | 179.6° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 0.5° | 0.1° |
| O | C1 | C | H1 | 0.0° | 0.0° |
| O | C1 | C | H2 | 120.0° | 120.0° |
| O | C1 | C | H3 | 120.0° | 120.0° |
| O | C1 | C2 | H12 | 179.8° | 179.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C14 | C15 | H6 | 171.1° | 65.0° |
| H5 | C14 | C15 | H7 | 51.7° | 55.0° |
| H5 | C14 | C16 | H8 | 178.2° | 175.0° |
| H5 | C14 | C16 | H9 | 59.7° | 65.0° |
| H5 | C14 | N2 | H20 | 155.4° | 145.0° |
| H6 | C15 | O3 | H21 | 59.7° | 60.0° |
| H7 | C15 | O3 | H21 | 59.7° | 60.1° |
| H10 | C18 | C19 | H11 | 0.2° | 0.0° |
| H11 | C19 | C20 | H13 | 0.3° | 0.0° |
| H13 | C20 | C21 | H14 | 0.3° | 0.0° |
| H14 | C21 | C22 | H15 | 0.1° | 0.1° |
| H16 | C6 | C7 | H17 | 0.1° | 0.1° |
| H17 | C7 | C8 | H18 | 0.0° | 0.1° |
