A1CJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.89Å | 1.91Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| O3 | C7 | doub | 1.21Å | 1.25Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C7 | O2 | sing | 1.34Å | 1.25Å | |
| C8 | C5 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | C17 | doub | 1.42Å | 1.42Å | Aromatic |
| C16 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C11 | C12 | 120.9° | 120.0° |
| BR1 | C11 | C10 | 120.6° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C13 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | H11 | 119.6° | 120.0° |
| C12 | C11 | C10 | 118.5° | 120.0° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C13 | C8 | C5 | 121.3° | 120.0° |
| C13 | C8 | C9 | 118.2° | 120.0° |
| C8 | C13 | H11 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | H9 | 119.7° | 120.0° |
| O3 | C7 | C6 | 117.7° | 120.0° |
| O3 | C7 | O2 | 125.0° | 120.0° |
| C7 | C6 | C5 | 112.7° | 109.5° |
| C6 | C7 | O2 | 117.3° | 120.0° |
| C7 | C6 | H6 | 108.6° | 109.4° |
| C7 | C6 | H7 | 108.6° | 109.5° |
| C6 | C5 | C8 | 115.0° | 109.5° |
| C6 | C5 | N2 | 108.4° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.5° |
| C5 | C6 | H7 | 108.7° | 109.5° |
| C6 | C5 | H5 | 104.9° | 109.5° |
| C7 | O2 | H15 | 109.5° | 117.0° |
| C5 | C8 | C9 | 120.4° | 120.0° |
| C8 | C5 | N2 | 116.6° | 109.5° |
| C8 | C5 | H5 | 105.1° | 109.5° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C8 | C9 | H8 | 119.5° | 120.0° |
| C10 | C9 | H8 | 119.6° | 120.0° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C5 | N2 | C4 | 123.4° | 120.0° |
| C5 | N2 | H4 | 118.3° | 120.0° |
| N2 | C5 | H5 | 105.8° | 109.4° |
| O1 | C4 | N2 | 123.4° | 120.0° |
| O1 | C4 | C3 | 121.0° | 120.0° |
| N2 | C4 | C3 | 115.6° | 120.0° |
| C4 | N2 | H4 | 118.3° | 120.0° |
| C4 | C3 | N1 | 118.8° | 120.9° |
| C4 | C3 | C14 | 122.8° | 120.9° |
| N1 | C3 | C14 | 118.4° | 118.2° |
| C3 | N1 | C2 | 120.0° | 121.1° |
| C3 | C14 | C15 | 137.4° | 135.3° |
| C3 | C14 | C17 | 115.2° | 118.6° |
| N1 | C2 | C1 | 115.6° | 118.6° |
| N1 | C2 | N4 | 128.5° | 122.9° |
| C14 | C15 | C16 | 106.8° | 106.9° |
| C15 | C14 | C17 | 107.4° | 106.1° |
| C14 | C15 | H12 | 126.6° | 126.6° |
| C15 | C16 | N3 | 109.4° | 109.9° |
| C16 | C15 | H12 | 126.6° | 126.5° |
| C15 | C16 | H13 | 125.3° | 125.0° |
| C14 | C17 | N4 | 126.5° | 118.5° |
| C14 | C17 | N3 | 106.5° | 107.0° |
| C16 | N3 | C17 | 109.9° | 110.0° |
| N3 | C16 | H13 | 125.3° | 125.0° |
| C16 | N3 | H14 | 125.0° | 125.0° |
| C1 | C2 | N4 | 115.9° | 118.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | N4 | C17 | 111.4° | 120.8° |
| N4 | C17 | N3 | 127.0° | 134.5° |
| C17 | N3 | H14 | 125.1° | 125.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C12 | C13 | 179.8° | 179.7° |
| BR1 | C11 | C12 | C10 | 179.8° | 179.9° |
| BR1 | C11 | C10 | C9 | 180.0° | 180.0° |
| BR1 | C11 | C12 | H10 | 0.2° | 0.1° |
| BR1 | C11 | C10 | H9 | 0.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.8° |
| C12 | C13 | C8 | H11 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.0° | 0.2° |
| C12 | C13 | C8 | C5 | 178.7° | 180.0° |
| C12 | C13 | C8 | C9 | 1.1° | 0.0° |
| C11 | C12 | C13 | C8 | 0.7° | 0.2° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H9 | 179.9° | 179.9° |
| C11 | C12 | C13 | H11 | 179.3° | 179.9° |
| C13 | C8 | C5 | C6 | 8.5° | 100.0° |
| C13 | C8 | C5 | C9 | 177.5° | 180.0° |
| C13 | C8 | C9 | C10 | 1.0° | 0.2° |
| C13 | C8 | C5 | N2 | 137.0° | 140.0° |
| C13 | C8 | C9 | H8 | 179.0° | 180.0° |
| C8 | C13 | C12 | H10 | 179.4° | 179.9° |
| C13 | C8 | C5 | H5 | 106.3° | 20.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.3° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | H8 | 179.6° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| O3 | C7 | C6 | O2 | 179.9° | 180.0° |
| O3 | C7 | C6 | C5 | 32.5° | 4.1° |
| O3 | C7 | C6 | H6 | 88.0° | 116.0° |
| O3 | C7 | C6 | H7 | 153.0° | 124.1° |
| O3 | C7 | O2 | H15 | 0.0° | 0.1° |
| C7 | C6 | C5 | H6 | 120.5° | 120.0° |
| C7 | C6 | C5 | H7 | 120.5° | 120.0° |
| C7 | C6 | C5 | C8 | 160.1° | 174.4° |
| C7 | C6 | C5 | N2 | 67.4° | 65.6° |
| C7 | C6 | H6 | H7 | 118.5° | 120.0° |
| C7 | C6 | C5 | H5 | 45.2° | 54.3° |
| C6 | C7 | O2 | H15 | 179.9° | 180.0° |
| C5 | C6 | C7 | O2 | 147.4° | 175.9° |
| C6 | C5 | C8 | N2 | 128.5° | 120.0° |
| C6 | C5 | C8 | H5 | 114.8° | 120.0° |
| C6 | C5 | C8 | C9 | 174.0° | 80.0° |
| C6 | C5 | N2 | H5 | 112.0° | 120.0° |
| C6 | C5 | N2 | C4 | 107.6° | 154.0° |
| C6 | C5 | N2 | H4 | 72.4° | 25.9° |
| C5 | C6 | H6 | H7 | 118.6° | 120.0° |
| O2 | C7 | C6 | H6 | 92.1° | 64.1° |
| O2 | C7 | C6 | H7 | 26.9° | 55.9° |
| C5 | C8 | C9 | C10 | 178.6° | 179.7° |
| C8 | C5 | N2 | H5 | 116.3° | 120.0° |
| C8 | C5 | N2 | C4 | 120.7° | 86.0° |
| C8 | C5 | N2 | H4 | 59.3° | 94.2° |
| C8 | C5 | C6 | H6 | 39.6° | 65.6° |
| C8 | C5 | C6 | H7 | 79.5° | 54.4° |
| C5 | C8 | C9 | H8 | 1.4° | 0.0° |
| C5 | C8 | C13 | H11 | 1.3° | 0.3° |
| C8 | C9 | C10 | H8 | 180.0° | 179.8° |
| C9 | C8 | C5 | N2 | 45.5° | 40.0° |
| C8 | C9 | C10 | H9 | 179.6° | 179.7° |
| C9 | C8 | C13 | H11 | 178.9° | 179.7° |
| C9 | C8 | C5 | H5 | 71.3° | 159.9° |
| C5 | N2 | C4 | O1 | 2.3° | 4.9° |
| C5 | N2 | C4 | H4 | 180.0° | 179.9° |
| C5 | N2 | C4 | C3 | 178.7° | 175.2° |
| N2 | C5 | C6 | H6 | 172.1° | 54.4° |
| N2 | C5 | C6 | H7 | 53.0° | 174.4° |
| O1 | C4 | N2 | C3 | 179.0° | 179.9° |
| O1 | C4 | C3 | N1 | 149.7° | 180.0° |
| O1 | C4 | C3 | C14 | 29.8° | 0.2° |
| O1 | C4 | N2 | H4 | 177.7° | 175.0° |
| N2 | C4 | C3 | N1 | 31.4° | 0.1° |
| N2 | C4 | C3 | C14 | 149.2° | 179.7° |
| C4 | N2 | C5 | H5 | 4.4° | 34.0° |
| C4 | C3 | N1 | C14 | 179.4° | 179.8° |
| C4 | C3 | N1 | C2 | 179.9° | 179.7° |
| C4 | C3 | C14 | C15 | 0.3° | 0.3° |
| C4 | C3 | C14 | C17 | 180.0° | 179.8° |
| C3 | C4 | N2 | H4 | 1.3° | 4.9° |
| N1 | C3 | C14 | C15 | 179.7° | 180.0° |
| N1 | C3 | C14 | C17 | 0.6° | 0.0° |
| C3 | N1 | C2 | C1 | 179.5° | 179.9° |
| C3 | N1 | C2 | N4 | 0.1° | 0.1° |
| C14 | C3 | N1 | C2 | 0.6° | 0.1° |
| C3 | C14 | C15 | C17 | 179.7° | 180.0° |
| C3 | C14 | C15 | C16 | 179.6° | 180.0° |
| C3 | C14 | C17 | N4 | 0.1° | 0.0° |
| C3 | C14 | C17 | N3 | 179.9° | 180.0° |
| C3 | C14 | C15 | H12 | 0.4° | 0.1° |
| N1 | C2 | C1 | N4 | 179.7° | 179.8° |
| N1 | C2 | N4 | C17 | 0.4° | 0.2° |
| N1 | C2 | C1 | H3 | 0.0° | 89.9° |
| N1 | C2 | C1 | H2 | 120.0° | 30.2° |
| N1 | C2 | C1 | H1 | 120.0° | 150.1° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | N3 | 0.3° | 0.0° |
| C15 | C14 | C17 | N4 | 179.9° | 179.9° |
| C15 | C14 | C17 | N3 | 0.1° | 0.0° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C16 | C15 | C14 | C17 | 0.1° | 0.0° |
| C15 | C16 | N3 | H13 | 180.0° | 180.0° |
| C15 | C16 | N3 | C17 | 0.4° | 0.0° |
| C15 | C16 | N3 | H14 | 179.6° | 180.0° |
| C14 | C17 | N3 | C16 | 0.3° | 0.0° |
| C14 | C17 | N4 | C2 | 0.4° | 0.1° |
| C14 | C17 | N4 | N3 | 180.0° | 180.0° |
| C17 | C14 | C15 | H12 | 179.9° | 180.0° |
| C14 | C17 | N3 | H14 | 179.7° | 180.0° |
| C16 | N3 | C17 | N4 | 179.7° | 180.0° |
| C16 | N3 | C17 | H14 | 180.0° | 180.0° |
| N3 | C16 | C15 | H12 | 179.7° | 179.9° |
| C1 | C2 | N4 | C17 | 180.0° | 180.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | N4 | C17 | N3 | 179.6° | 179.9° |
| N4 | C2 | C1 | H3 | 179.7° | 89.9° |
| N4 | C2 | C1 | H2 | 60.3° | 150.0° |
| N4 | C2 | C1 | H1 | 59.7° | 30.1° |
| N4 | C17 | N3 | H14 | 0.3° | 0.0° |
| C17 | N3 | C16 | H13 | 179.6° | 180.0° |
| H4 | N2 | C5 | H5 | 175.6° | 145.8° |
| H6 | C6 | C5 | H5 | 75.3° | 174.3° |
| H7 | C6 | C5 | H5 | 165.6° | 65.7° |
| H8 | C9 | C10 | H9 | 0.3° | 0.0° |
| H10 | C12 | C13 | H11 | 0.6° | 0.3° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H12 | C15 | C16 | H13 | 0.3° | 0.1° |
| H13 | C16 | N3 | H14 | 0.4° | 0.0° |
