A1CJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C4 | doub | 1.35Å | 1.34Å | Aromatic |
| O1 | N | sing | 1.21Å | 1.42Å | Aromatic |
| C4 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.48Å | |
| C | N1 | sing | 1.35Å | 1.36Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C5 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | trip | 1.17Å | 1.19Å | |
| C9 | C10 | sing | 1.43Å | 1.41Å | |
| O3 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O2 | sing | 1.43Å | 1.43Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O1 | 116.1° | 126.7° |
| C3 | C2 | C4 | 134.2° | 126.7° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| O1 | C2 | C4 | 109.7° | 106.7° |
| C2 | O1 | N | 108.7° | 111.9° |
| C2 | C4 | C1 | 105.0° | 103.9° |
| C2 | C4 | H15 | 127.5° | 128.0° |
| O1 | N | C1 | 104.6° | 111.4° |
| C4 | C1 | N | 112.0° | 106.2° |
| C4 | C1 | C | 127.0° | 126.9° |
| C1 | C4 | H15 | 127.5° | 128.1° |
| N | C1 | C | 121.0° | 126.9° |
| C1 | C | N1 | 113.5° | 120.0° |
| C1 | C | O | 121.2° | 120.0° |
| N1 | C | O | 125.1° | 120.0° |
| C | N1 | C5 | 128.9° | 119.9° |
| C | N1 | H17 | 115.5° | 120.0° |
| N1 | C5 | C17 | 120.2° | 119.9° |
| N1 | C5 | C6 | 120.0° | 120.0° |
| C5 | N1 | H17 | 115.6° | 120.0° |
| C17 | C5 | C6 | 119.8° | 120.0° |
| C5 | C17 | C16 | 119.9° | 120.3° |
| C5 | C17 | H11 | 120.0° | 119.8° |
| C5 | C6 | C7 | 120.1° | 119.7° |
| C5 | C6 | H16 | 120.0° | 120.1° |
| C17 | C16 | C15 | 120.5° | 120.2° |
| C17 | C16 | H10 | 119.7° | 119.8° |
| C16 | C17 | H11 | 120.1° | 119.9° |
| C6 | C7 | C15 | 119.9° | 119.8° |
| C6 | C7 | C8 | 119.1° | 120.2° |
| C7 | C6 | H16 | 119.9° | 120.1° |
| C16 | C15 | C7 | 119.8° | 120.0° |
| C16 | C15 | H9 | 120.1° | 120.0° |
| C15 | C16 | H10 | 119.8° | 119.9° |
| C15 | C7 | C8 | 120.9° | 120.1° |
| C7 | C15 | H9 | 120.1° | 120.1° |
| C7 | C8 | C9 | 175.4° | 180.0° |
| C8 | C9 | C10 | 174.4° | 180.0° |
| C9 | C10 | O3 | 123.8° | 120.0° |
| C9 | C10 | N2 | 109.4° | 120.0° |
| O3 | C10 | N2 | 126.8° | 120.0° |
| C10 | N2 | C11 | 123.6° | 120.0° |
| C10 | N2 | H18 | 118.2° | 120.0° |
| N2 | C11 | C12 | 110.0° | 109.5° |
| N2 | C11 | H3 | 109.3° | 109.5° |
| N2 | C11 | H4 | 109.3° | 109.5° |
| C11 | N2 | H18 | 118.2° | 120.0° |
| C11 | C12 | C13 | 112.1° | 109.5° |
| C11 | C12 | O2 | 109.0° | 109.5° |
| C12 | C11 | H3 | 109.3° | 109.5° |
| C12 | C11 | H4 | 109.3° | 109.5° |
| C11 | C12 | H5 | 108.5° | 109.5° |
| C14 | C13 | C12 | 116.6° | 109.5° |
| C14 | C13 | H1 | 107.6° | 109.5° |
| C14 | C13 | H2 | 107.7° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C12 | O2 | 108.8° | 109.5° |
| C12 | C13 | H1 | 107.7° | 109.5° |
| C12 | C13 | H2 | 107.7° | 109.5° |
| C13 | C12 | H5 | 108.6° | 109.5° |
| O2 | C12 | H5 | 109.8° | 109.5° |
| C12 | O2 | H19 | 109.5° | 114.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.4° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O1 | C4 | 179.7° | 180.0° |
| C3 | C2 | O1 | N | 179.8° | 180.0° |
| C3 | C2 | C4 | C1 | 179.7° | 180.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C3 | C2 | C4 | H15 | 0.2° | 0.0° |
| O1 | C2 | C4 | C1 | 0.1° | 0.0° |
| C2 | O1 | N | C1 | 0.0° | 0.1° |
| O1 | C2 | C3 | H12 | 0.0° | 0.0° |
| O1 | C2 | C3 | H13 | 120.0° | 120.0° |
| O1 | C2 | C3 | H14 | 120.0° | 120.1° |
| O1 | C2 | C4 | H15 | 179.8° | 180.0° |
| C4 | C2 | O1 | N | 0.1° | 0.0° |
| C2 | C4 | C1 | H15 | 180.0° | 179.9° |
| C2 | C4 | C1 | N | 0.1° | 0.0° |
| C2 | C4 | C1 | C | 177.2° | 180.0° |
| C4 | C2 | C3 | H12 | 179.6° | 180.0° |
| C4 | C2 | C3 | H13 | 59.6° | 60.0° |
| C4 | C2 | C3 | H14 | 60.4° | 60.0° |
| O1 | N | C1 | C4 | 0.1° | 0.1° |
| O1 | N | C1 | C | 177.4° | 180.0° |
| C4 | C1 | N | C | 177.5° | 179.9° |
| C4 | C1 | C | N1 | 41.8° | 180.0° |
| C4 | C1 | C | O | 134.0° | 0.0° |
| N | C1 | C | N1 | 141.0° | 0.1° |
| N | C1 | C | O | 43.2° | 180.0° |
| N | C1 | C4 | H15 | 179.8° | 180.0° |
| C1 | C | N1 | O | 175.6° | 179.9° |
| C1 | C | N1 | C5 | 166.1° | 174.7° |
| C | C1 | C4 | H15 | 2.8° | 0.1° |
| C1 | C | N1 | H17 | 13.9° | 5.2° |
| C | N1 | C5 | H17 | 180.0° | 179.9° |
| C | N1 | C5 | C17 | 170.5° | 146.7° |
| C | N1 | C5 | C6 | 8.1° | 33.4° |
| O | C | N1 | C5 | 9.5° | 5.3° |
| O | C | N1 | H17 | 170.5° | 174.7° |
| N1 | C5 | C17 | C6 | 178.6° | 180.0° |
| N1 | C5 | C17 | C16 | 178.4° | 180.0° |
| N1 | C5 | C6 | C7 | 179.9° | 179.8° |
| N1 | C5 | C17 | H11 | 1.6° | 0.0° |
| N1 | C5 | C6 | H16 | 0.2° | 0.0° |
| C5 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C5 | C6 | C7 | 1.3° | 0.2° |
| C5 | C17 | C16 | C15 | 0.9° | 0.0° |
| C5 | C17 | C16 | H10 | 179.1° | 180.0° |
| C17 | C5 | C6 | H16 | 178.7° | 180.0° |
| C17 | C5 | N1 | H17 | 9.6° | 33.4° |
| C6 | C5 | C17 | C16 | 0.2° | 0.0° |
| C5 | C6 | C7 | H16 | 180.0° | 179.8° |
| C5 | C6 | C7 | C15 | 2.0° | 0.5° |
| C5 | C6 | C7 | C8 | 174.4° | 180.0° |
| C6 | C5 | C17 | H11 | 179.8° | 180.0° |
| C6 | C5 | N1 | H17 | 171.9° | 146.6° |
| C17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | C7 | 0.1° | 0.3° |
| C17 | C16 | C15 | H9 | 179.9° | 180.0° |
| C6 | C7 | C15 | C16 | 1.3° | 0.6° |
| C6 | C7 | C15 | C8 | 176.4° | 179.5° |
| C6 | C7 | C8 | C9 | 0.5° | 20.9° |
| C6 | C7 | C15 | H9 | 178.7° | 179.8° |
| C16 | C15 | C7 | H9 | 180.0° | 179.6° |
| C16 | C15 | C7 | C8 | 175.1° | 180.0° |
| C15 | C16 | C17 | H11 | 179.1° | 179.9° |
| C15 | C7 | C8 | C9 | 176.0° | 159.7° |
| C7 | C15 | C16 | H10 | 179.9° | 179.7° |
| C15 | C7 | C6 | H16 | 178.0° | 179.7° |
| C7 | C8 | C9 | C10 | 174.1° | 61.9° |
| C8 | C7 | C15 | H9 | 4.9° | 0.3° |
| C8 | C7 | C6 | H16 | 5.5° | 0.2° |
| C8 | C9 | C10 | O3 | 175.0° | 40.7° |
| C8 | C9 | C10 | N2 | 5.7° | 139.0° |
| C9 | C10 | O3 | N2 | 179.1° | 179.6° |
| C9 | C10 | N2 | C11 | 179.0° | 180.0° |
| C9 | C10 | N2 | H18 | 0.9° | 0.0° |
| O3 | C10 | N2 | C11 | 1.7° | 0.3° |
| O3 | C10 | N2 | H18 | 178.3° | 179.6° |
| C10 | N2 | C11 | H18 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 142.3° | 180.0° |
| C10 | N2 | C11 | H3 | 22.2° | 60.0° |
| C10 | N2 | C11 | H4 | 97.6° | 60.0° |
| N2 | C11 | C12 | H3 | 120.1° | 120.0° |
| N2 | C11 | C12 | H4 | 120.1° | 120.1° |
| N2 | C11 | C12 | C13 | 52.9° | 180.0° |
| N2 | C11 | C12 | O2 | 67.7° | 60.0° |
| N2 | C11 | H3 | H4 | 119.8° | 120.0° |
| N2 | C11 | C12 | H5 | 172.8° | 60.0° |
| C11 | C12 | C13 | C14 | 90.2° | 175.0° |
| C11 | C12 | C13 | O2 | 120.6° | 120.0° |
| C11 | C12 | C13 | H5 | 119.9° | 120.0° |
| C11 | C12 | O2 | H5 | 118.7° | 120.0° |
| C11 | C12 | C13 | H1 | 30.9° | 55.0° |
| C11 | C12 | C13 | H2 | 148.8° | 65.0° |
| C12 | C11 | H3 | H4 | 119.7° | 120.0° |
| C12 | C11 | N2 | H18 | 37.7° | 0.0° |
| C11 | C12 | O2 | H19 | 180.0° | 60.0° |
| C14 | C13 | C12 | H1 | 121.0° | 120.1° |
| C14 | C13 | C12 | H2 | 121.1° | 120.0° |
| C14 | C13 | C12 | O2 | 30.5° | 65.0° |
| C14 | C13 | H1 | H2 | 116.8° | 120.0° |
| C14 | C13 | C12 | H5 | 149.9° | 55.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.1° |
| C13 | C14 | H6 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H8 | 120.0° | 119.9° |
| C13 | C12 | O2 | H5 | 118.7° | 120.0° |
| C12 | C13 | H1 | H2 | 116.8° | 120.0° |
| C13 | C12 | C11 | H3 | 172.9° | 60.0° |
| C13 | C12 | C11 | H4 | 67.2° | 59.9° |
| C12 | C13 | C14 | H6 | 180.0° | 60.0° |
| C12 | C13 | C14 | H7 | 60.0° | 60.1° |
| C12 | C13 | C14 | H8 | 60.0° | 180.0° |
| C13 | C12 | O2 | H19 | 57.4° | 60.0° |
| O2 | C12 | C13 | H1 | 151.5° | 175.0° |
| O2 | C12 | C13 | H2 | 90.6° | 55.0° |
| O2 | C12 | C11 | H3 | 52.4° | 60.0° |
| O2 | C12 | C11 | H4 | 172.2° | 179.9° |
| H1 | C13 | C12 | H5 | 89.1° | 65.1° |
| H1 | C13 | C14 | H6 | 59.0° | 180.0° |
| H1 | C13 | C14 | H7 | 61.0° | 60.0° |
| H1 | C13 | C14 | H8 | 179.0° | 59.9° |
| H2 | C13 | C12 | H5 | 28.9° | 175.0° |
| H2 | C13 | C14 | H6 | 59.0° | 59.9° |
| H2 | C13 | C14 | H7 | 178.9° | 180.0° |
| H2 | C13 | C14 | H8 | 61.1° | 60.1° |
| H3 | C11 | C12 | H5 | 67.1° | 180.0° |
| H3 | C11 | N2 | H18 | 157.8° | 120.1° |
| H4 | C11 | C12 | H5 | 52.7° | 60.1° |
| H4 | C11 | N2 | H18 | 82.4° | 120.0° |
| H5 | C12 | O2 | H19 | 61.3° | 180.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C15 | C16 | H10 | 0.1° | 0.1° |
| H10 | C16 | C17 | H11 | 0.9° | 0.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
