A1CJK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| N | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| O1 | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | C1 | sing | 1.42Å | 1.42Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | trip | 1.17Å | 1.20Å | |
| C9 | C10 | sing | 1.43Å | 1.43Å | |
| N2 | C10 | sing | 1.35Å | 1.33Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| O2 | C12 | sing | 1.43Å | 1.45Å | |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O3 | doub | 1.22Å | 1.25Å | |
| C19 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 122.3° | 120.0° |
| O | C | N1 | 126.4° | 120.0° |
| C | C1 | N | 120.8° | 126.9° |
| C | C1 | C4 | 127.1° | 127.0° |
| C1 | C | N1 | 111.4° | 120.0° |
| C1 | N | O1 | 104.6° | 111.4° |
| N | C1 | C4 | 112.1° | 106.1° |
| N | O1 | C2 | 108.7° | 111.8° |
| O1 | C2 | C3 | 116.0° | 126.6° |
| O1 | C2 | C4 | 109.8° | 106.7° |
| C3 | C2 | C4 | 134.2° | 126.7° |
| C2 | C3 | H | 109.5° | 109.5° |
| C2 | C3 | H1 | 109.5° | 109.5° |
| C2 | C3 | H2 | 109.5° | 109.4° |
| C2 | C4 | C1 | 104.8° | 104.0° |
| C2 | C4 | H3 | 127.6° | 128.0° |
| C1 | C4 | H3 | 127.6° | 128.0° |
| C | N1 | C5 | 129.3° | 120.0° |
| C | N1 | H4 | 115.4° | 120.0° |
| N1 | C5 | C6 | 124.1° | 120.0° |
| N1 | C5 | C21 | 115.7° | 120.0° |
| C5 | N1 | H4 | 115.3° | 120.0° |
| C5 | C6 | C7 | 119.7° | 119.8° |
| C6 | C5 | C21 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C6 | C7 | C19 | 119.8° | 119.7° |
| C7 | C6 | H5 | 120.2° | 120.2° |
| C7 | C8 | C9 | 172.9° | 180.0° |
| C8 | C7 | C19 | 119.4° | 120.1° |
| C8 | C9 | C10 | 166.2° | 180.0° |
| C9 | C10 | N2 | 117.2° | 120.0° |
| C9 | C10 | O3 | 121.3° | 120.0° |
| C10 | N2 | C11 | 119.0° | 120.0° |
| N2 | C10 | O3 | 121.4° | 120.0° |
| C10 | N2 | H6 | 120.5° | 120.0° |
| N2 | C11 | C12 | 108.2° | 109.4° |
| N2 | C11 | C13 | 112.8° | 109.5° |
| N2 | C11 | H7 | 106.0° | 109.5° |
| C11 | N2 | H6 | 120.5° | 120.0° |
| C11 | C12 | O2 | 110.2° | 109.5° |
| C12 | C11 | C13 | 118.4° | 109.5° |
| C11 | C12 | H8 | 109.3° | 109.5° |
| C11 | C12 | H9 | 109.3° | 109.4° |
| C12 | C11 | H7 | 105.2° | 109.5° |
| O2 | C12 | H8 | 109.3° | 109.5° |
| O2 | C12 | H9 | 109.3° | 109.4° |
| C12 | O2 | H10 | 109.5° | 114.1° |
| C11 | C13 | C14 | 121.0° | 120.0° |
| C11 | C13 | C18 | 120.4° | 120.0° |
| C13 | C11 | H7 | 105.3° | 109.5° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | C18 | 118.4° | 120.0° |
| C13 | C14 | H11 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H12 | 119.8° | 120.0° |
| C15 | C14 | H11 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.5° | 120.0° |
| C16 | C15 | H12 | 119.8° | 120.0° |
| C15 | C16 | H13 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | H13 | 120.2° | 120.0° |
| C16 | C17 | H14 | 119.9° | 120.0° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C18 | C17 | H14 | 119.8° | 120.0° |
| C17 | C18 | H15 | 119.6° | 120.0° |
| C13 | C18 | H15 | 119.6° | 120.0° |
| C7 | C19 | C20 | 120.1° | 120.0° |
| C7 | C19 | H16 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.4° | 120.3° |
| C20 | C19 | H16 | 119.9° | 120.0° |
| C19 | C20 | H17 | 119.8° | 119.9° |
| C20 | C21 | C5 | 119.9° | 120.3° |
| C21 | C20 | H17 | 119.8° | 119.8° |
| C20 | C21 | H18 | 120.0° | 119.9° |
| C5 | C21 | H18 | 120.1° | 119.8° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H | C3 | H1 | 109.5° | 109.5° |
| H | C3 | H2 | 109.4° | 109.4° |
| H1 | C3 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N1 | 178.8° | 180.0° |
| O | C | C1 | N | 37.4° | 180.0° |
| O | C | C1 | C4 | 143.6° | 0.3° |
| O | C | N1 | C5 | 0.9° | 5.3° |
| O | C | N1 | H4 | 179.1° | 174.8° |
| C | C1 | N | C4 | 179.1° | 179.8° |
| C | C1 | N | O1 | 179.3° | 180.0° |
| C | C1 | C4 | C2 | 179.0° | 180.0° |
| C1 | C | N1 | C5 | 177.8° | 174.7° |
| C | C1 | C4 | H3 | 1.0° | 0.2° |
| C1 | C | N1 | H4 | 2.2° | 5.3° |
| C1 | N | O1 | C2 | 0.4° | 0.1° |
| N | C1 | C4 | C2 | 0.1° | 0.3° |
| N | C1 | C | N1 | 143.8° | 0.0° |
| N | C1 | C4 | H3 | 179.9° | 180.0° |
| N | O1 | C2 | C3 | 179.6° | 179.9° |
| N | O1 | C2 | C4 | 0.5° | 0.1° |
| O1 | N | C1 | C4 | 0.2° | 0.2° |
| O1 | C2 | C3 | C4 | 179.9° | 179.7° |
| O1 | C2 | C4 | C1 | 0.4° | 0.2° |
| O1 | C2 | C3 | H | 0.0° | 89.8° |
| O1 | C2 | C3 | H1 | 120.0° | 30.3° |
| O1 | C2 | C3 | H2 | 120.0° | 150.2° |
| O1 | C2 | C4 | H3 | 179.6° | 180.0° |
| C3 | C2 | C4 | C1 | 179.8° | 180.0° |
| C2 | C3 | H | H1 | 120.0° | 120.1° |
| C2 | C3 | H | H2 | 120.0° | 119.9° |
| C2 | C3 | H1 | H2 | 120.0° | 119.9° |
| C3 | C2 | C4 | H3 | 0.2° | 0.2° |
| C2 | C4 | C1 | H3 | 180.0° | 179.8° |
| C4 | C2 | C3 | H | 179.9° | 89.9° |
| C4 | C2 | C3 | H1 | 60.1° | 150.0° |
| C4 | C2 | C3 | H2 | 59.9° | 30.0° |
| C4 | C1 | C | N1 | 35.2° | 179.7° |
| C | N1 | C5 | H4 | 180.0° | 180.0° |
| C | N1 | C5 | C6 | 23.5° | 33.4° |
| C | N1 | C5 | C21 | 158.6° | 146.6° |
| N1 | C5 | C6 | C21 | 177.8° | 180.0° |
| N1 | C5 | C6 | C7 | 178.7° | 180.0° |
| N1 | C5 | C21 | C20 | 177.7° | 179.7° |
| N1 | C5 | C6 | H5 | 1.3° | 0.0° |
| N1 | C5 | C21 | H18 | 2.3° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 174.2° | 180.0° |
| C5 | C6 | C7 | C19 | 1.4° | 0.2° |
| C6 | C5 | C21 | C20 | 0.2° | 0.2° |
| C6 | C5 | C21 | H18 | 179.8° | 180.0° |
| C6 | C5 | N1 | H4 | 156.4° | 146.6° |
| C6 | C7 | C8 | C19 | 175.6° | 179.7° |
| C6 | C7 | C8 | C9 | 170.2° | 36.3° |
| C6 | C7 | C19 | C20 | 0.7° | 0.2° |
| C7 | C6 | C5 | C21 | 0.9° | 0.0° |
| C6 | C7 | C19 | H16 | 179.3° | 179.8° |
| C7 | C8 | C9 | C10 | 8.9° | 180.0° |
| C8 | C7 | C19 | C20 | 174.9° | 180.0° |
| C8 | C7 | C6 | H5 | 5.8° | 0.0° |
| C8 | C7 | C19 | H16 | 5.1° | 0.0° |
| C8 | C9 | C10 | N2 | 176.9° | 143.7° |
| C8 | C9 | C10 | O3 | 1.4° | 36.3° |
| C9 | C8 | C7 | C19 | 5.4° | 143.9° |
| C9 | C10 | N2 | O3 | 178.4° | 179.9° |
| C9 | C10 | N2 | C11 | 176.9° | 180.0° |
| C9 | C10 | N2 | H6 | 3.1° | 0.0° |
| C10 | N2 | C11 | H6 | 180.0° | 179.9° |
| C10 | N2 | C11 | C12 | 113.6° | 85.0° |
| C10 | N2 | C11 | C13 | 113.5° | 155.0° |
| C10 | N2 | C11 | H7 | 1.2° | 35.0° |
| N2 | C11 | C12 | C13 | 129.9° | 120.0° |
| N2 | C11 | C12 | H7 | 112.9° | 120.0° |
| N2 | C11 | C12 | O2 | 64.4° | 65.1° |
| N2 | C11 | C13 | H7 | 115.1° | 120.0° |
| N2 | C11 | C13 | C14 | 176.7° | 140.0° |
| N2 | C11 | C13 | C18 | 2.1° | 40.6° |
| C11 | N2 | C10 | O3 | 4.7° | 0.1° |
| N2 | C11 | C12 | H8 | 175.5° | 55.0° |
| N2 | C11 | C12 | H9 | 55.7° | 175.0° |
| C11 | C12 | O2 | H8 | 120.1° | 120.1° |
| C11 | C12 | O2 | H9 | 120.1° | 119.9° |
| C12 | C11 | C13 | H7 | 117.1° | 120.0° |
| C12 | C11 | C13 | C14 | 55.5° | 100.0° |
| C12 | C11 | C13 | C18 | 129.9° | 79.4° |
| C11 | C12 | H8 | H9 | 119.7° | 120.0° |
| C12 | C11 | N2 | H6 | 66.4° | 95.0° |
| C11 | C12 | O2 | H10 | 180.0° | 180.0° |
| O2 | C12 | C11 | C13 | 165.7° | 54.9° |
| O2 | C12 | H8 | H9 | 119.7° | 119.9° |
| O2 | C12 | C11 | H7 | 48.5° | 175.0° |
| C11 | C13 | C14 | C18 | 174.7° | 179.5° |
| C11 | C13 | C14 | C15 | 173.8° | 180.0° |
| C11 | C13 | C18 | C17 | 174.1° | 179.8° |
| C13 | C11 | C12 | H8 | 45.6° | 175.0° |
| C13 | C11 | C12 | H9 | 74.2° | 65.0° |
| C13 | C11 | N2 | H6 | 66.5° | 25.0° |
| C11 | C13 | C14 | H11 | 6.2° | 0.5° |
| C11 | C13 | C18 | H15 | 5.9° | 0.2° |
| C13 | C14 | C15 | H11 | 180.0° | 179.5° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.8° |
| C13 | C14 | C15 | H12 | 179.3° | 179.7° |
| C14 | C13 | C11 | H7 | 61.6° | 20.0° |
| C14 | C13 | C18 | H15 | 179.4° | 179.7° |
| C14 | C15 | C16 | H12 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C14 | C13 | C18 | 0.9° | 0.5° |
| C14 | C15 | C16 | H13 | 179.8° | 179.7° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| C16 | C15 | C14 | H11 | 179.3° | 179.5° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.5° |
| C17 | C16 | C15 | H12 | 179.8° | 180.0° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C17 | C18 | C13 | H15 | 180.0° | 179.5° |
| C18 | C17 | C16 | H13 | 179.9° | 180.0° |
| C13 | C18 | C17 | H14 | 179.8° | 179.5° |
| C18 | C13 | C11 | H7 | 113.0° | 160.5° |
| C18 | C13 | C14 | H11 | 179.1° | 180.0° |
| O3 | C10 | N2 | H6 | 175.3° | 180.0° |
| C7 | C19 | C20 | H16 | 180.0° | 180.0° |
| C7 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C7 | C6 | H5 | 178.6° | 179.8° |
| C7 | C19 | C20 | H17 | 179.6° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C5 | 0.9° | 0.2° |
| C19 | C20 | C21 | H18 | 179.1° | 180.0° |
| C20 | C21 | C5 | H18 | 180.0° | 179.7° |
| C21 | C20 | C19 | H16 | 179.6° | 180.0° |
| C21 | C5 | C6 | H5 | 179.1° | 180.0° |
| C5 | C21 | C20 | H17 | 179.1° | 179.8° |
| C21 | C5 | N1 | H4 | 21.4° | 33.4° |
| H12 | C15 | C16 | H13 | 0.2° | 0.1° |
| H12 | C15 | C14 | H11 | 0.6° | 0.2° |
| H8 | C12 | C11 | H7 | 71.6° | 65.0° |
| H8 | C12 | O2 | H10 | 59.9° | 59.9° |
| H9 | C12 | C11 | H7 | 168.6° | 55.0° |
| H9 | C12 | O2 | H10 | 59.9° | 60.0° |
| H13 | C16 | C17 | H14 | 0.1° | 0.0° |
| H14 | C17 | C18 | H15 | 0.1° | 0.0° |
| H7 | C11 | N2 | H6 | 178.8° | 145.0° |
| H | C3 | H1 | H2 | 119.9° | 120.0° |
| H16 | C19 | C20 | H17 | 0.4° | 0.0° |
| H17 | C20 | C21 | H18 | 0.9° | 0.1° |
