A1CJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C4 | sing | 1.89Å | 1.88Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C10 | doub | 1.21Å | 1.25Å | |
| C10 | O3 | sing | 1.34Å | 1.25Å | |
| O2 | C11 | doub | 1.22Å | 1.22Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.42Å | 1.41Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | 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 | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C4 | C3 | 118.8° | 120.0° |
| BR1 | C4 | C5 | 118.8° | 120.0° |
| C4 | C3 | C2 | 119.4° | 120.0° |
| C3 | C4 | C5 | 122.4° | 120.0° |
| C4 | C3 | H4 | 120.3° | 120.0° |
| C3 | C2 | C1 | 117.3° | 120.0° |
| C3 | C2 | C7 | 119.0° | 120.1° |
| C2 | C3 | H4 | 120.3° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H5 | 120.8° | 120.0° |
| C1 | C2 | C7 | 123.7° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C7 | C6 | 120.3° | 120.0° |
| C2 | C7 | C8 | 121.0° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | H5 | 120.8° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C7 | C8 | C9 | 113.9° | 109.4° |
| C7 | C8 | N1 | 112.8° | 109.5° |
| C7 | C8 | H7 | 107.1° | 109.5° |
| C8 | C9 | C10 | 110.6° | 109.5° |
| C9 | C8 | N1 | 108.0° | 109.5° |
| C8 | C9 | H8 | 109.2° | 109.4° |
| C8 | C9 | H9 | 109.2° | 109.4° |
| C9 | C8 | H7 | 106.8° | 109.5° |
| C9 | C10 | O1 | 117.7° | 120.0° |
| C9 | C10 | O3 | 115.8° | 120.0° |
| C10 | C9 | H8 | 109.2° | 109.5° |
| C10 | C9 | H9 | 109.2° | 109.5° |
| C8 | N1 | C11 | 125.5° | 120.0° |
| N1 | C8 | H7 | 108.0° | 109.5° |
| C8 | N1 | H10 | 117.3° | 120.1° |
| O1 | C10 | O3 | 126.5° | 120.0° |
| C10 | O3 | H15 | 109.5° | 117.0° |
| O2 | C11 | N1 | 124.6° | 120.0° |
| O2 | C11 | C12 | 121.8° | 120.0° |
| N1 | C11 | C12 | 113.6° | 120.0° |
| C11 | N1 | H10 | 117.3° | 120.0° |
| C11 | C12 | N2 | 118.8° | 120.9° |
| C11 | C12 | C15 | 120.8° | 120.9° |
| N2 | C12 | C15 | 120.3° | 118.2° |
| C12 | N2 | C13 | 118.8° | 121.0° |
| C12 | C15 | C16 | 138.1° | 135.3° |
| C12 | C15 | C14 | 114.3° | 118.6° |
| N2 | C13 | N3 | 127.3° | 122.9° |
| N2 | C13 | H11 | 116.4° | 118.5° |
| C15 | C16 | C17 | 106.6° | 106.9° |
| C16 | C15 | C14 | 107.6° | 106.1° |
| C15 | C16 | H12 | 126.7° | 126.5° |
| C16 | C17 | N4 | 109.0° | 110.0° |
| C16 | C17 | H13 | 125.5° | 125.0° |
| C17 | C16 | H12 | 126.7° | 126.6° |
| C15 | C14 | N3 | 125.7° | 118.5° |
| C15 | C14 | N4 | 106.6° | 107.0° |
| C17 | N4 | C14 | 110.1° | 110.0° |
| N4 | C17 | H13 | 125.5° | 125.1° |
| C17 | N4 | H14 | 125.0° | 125.0° |
| C13 | N3 | C14 | 113.5° | 120.8° |
| N3 | C13 | H11 | 116.3° | 118.6° |
| N3 | C14 | N4 | 127.7° | 134.5° |
| C14 | N4 | H14 | 124.9° | 125.0° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C4 | C3 | C5 | 179.7° | 179.9° |
| BR1 | C4 | C3 | C2 | 179.9° | 180.0° |
| BR1 | C4 | C5 | C6 | 179.7° | 180.0° |
| BR1 | C4 | C3 | H4 | 0.1° | 0.3° |
| BR1 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C7 | 179.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.0° |
| C3 | C2 | C7 | C8 | 179.7° | 180.0° |
| C3 | C2 | C1 | H3 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 149.9° | 150.0° |
| C3 | C2 | C1 | H1 | 29.9° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.1° |
| C5 | C4 | C3 | H4 | 179.8° | 179.7° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C1 | C2 | C7 | C6 | 179.3° | 180.0° |
| C1 | C2 | C7 | C8 | 0.1° | 0.0° |
| C1 | C2 | C3 | H4 | 0.3° | 0.3° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C7 | C6 | C5 | 1.0° | 0.0° |
| C2 | C7 | C6 | C8 | 179.2° | 180.0° |
| C2 | C7 | C8 | C9 | 130.5° | 85.0° |
| C2 | C7 | C8 | N1 | 106.0° | 155.0° |
| C7 | C2 | C3 | H4 | 179.9° | 179.7° |
| C2 | C7 | C6 | H6 | 179.0° | 180.0° |
| C7 | C2 | C1 | H3 | 90.1° | 90.0° |
| C7 | C2 | C1 | H2 | 29.9° | 30.0° |
| C7 | C2 | C1 | H1 | 149.9° | 150.0° |
| C2 | C7 | C8 | H7 | 12.6° | 35.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 50.3° | 95.0° |
| C6 | C7 | C8 | N1 | 73.2° | 25.0° |
| C7 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C7 | C8 | H7 | 168.2° | 145.0° |
| C7 | C8 | C9 | N1 | 126.0° | 120.0° |
| C7 | C8 | C9 | H7 | 118.1° | 120.0° |
| C7 | C8 | C9 | C10 | 163.0° | 65.5° |
| C7 | C8 | N1 | H7 | 118.2° | 120.0° |
| C7 | C8 | N1 | C11 | 74.3° | 151.6° |
| C8 | C7 | C6 | H6 | 0.2° | 0.0° |
| C7 | C8 | C9 | H8 | 76.8° | 54.5° |
| C7 | C8 | C9 | H9 | 42.9° | 174.5° |
| C7 | C8 | N1 | H10 | 105.7° | 28.4° |
| C8 | C9 | C10 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C9 | C8 | N1 | H7 | 115.1° | 120.0° |
| C8 | C9 | C10 | O1 | 82.0° | 7.5° |
| C8 | C9 | C10 | O3 | 96.2° | 172.5° |
| C9 | C8 | N1 | C11 | 159.0° | 88.4° |
| C8 | C9 | H8 | H9 | 119.5° | 119.9° |
| C9 | C8 | N1 | H10 | 21.0° | 91.6° |
| C10 | C9 | C8 | N1 | 37.0° | 54.5° |
| C9 | C10 | O1 | O3 | 178.0° | 179.9° |
| C10 | C9 | H8 | H9 | 119.5° | 120.1° |
| C10 | C9 | C8 | H7 | 78.9° | 174.5° |
| C9 | C10 | O3 | H15 | 178.1° | 180.0° |
| C8 | N1 | C11 | O2 | 0.4° | 5.3° |
| C8 | N1 | C11 | H10 | 180.0° | 180.0° |
| C8 | N1 | C11 | C12 | 177.0° | 174.8° |
| N1 | C8 | C9 | H8 | 157.2° | 174.5° |
| N1 | C8 | C9 | H9 | 83.1° | 65.5° |
| O1 | C10 | C9 | H8 | 38.2° | 127.5° |
| O1 | C10 | C9 | H9 | 157.8° | 112.4° |
| O1 | C10 | O3 | H15 | 0.0° | 0.1° |
| O3 | C10 | C9 | H8 | 143.6° | 52.5° |
| O3 | C10 | C9 | H9 | 24.0° | 67.5° |
| O2 | C11 | N1 | C12 | 177.4° | 179.9° |
| O2 | C11 | C12 | N2 | 169.2° | 180.0° |
| O2 | C11 | C12 | C15 | 13.9° | 0.0° |
| O2 | C11 | N1 | H10 | 179.6° | 174.7° |
| N1 | C11 | C12 | N2 | 13.3° | 0.0° |
| N1 | C11 | C12 | C15 | 163.6° | 180.0° |
| C11 | N1 | C8 | H7 | 43.9° | 31.6° |
| C11 | C12 | N2 | C15 | 176.9° | 180.0° |
| C11 | C12 | N2 | C13 | 177.9° | 180.0° |
| C11 | C12 | C15 | C16 | 3.9° | 0.1° |
| C11 | C12 | C15 | C14 | 178.2° | 180.0° |
| C12 | C11 | N1 | H10 | 3.0° | 5.2° |
| N2 | C12 | C15 | C16 | 179.3° | 179.9° |
| N2 | C12 | C15 | C14 | 1.3° | 0.0° |
| C12 | N2 | C13 | N3 | 0.3° | 0.0° |
| C12 | N2 | C13 | H11 | 179.7° | 179.9° |
| C15 | C12 | N2 | C13 | 1.0° | 0.0° |
| C12 | C15 | C16 | C14 | 178.0° | 179.9° |
| C12 | C15 | C16 | C17 | 178.7° | 180.0° |
| C12 | C15 | C14 | N3 | 1.1° | 0.0° |
| C12 | C15 | C14 | N4 | 179.2° | 180.0° |
| C12 | C15 | C16 | H12 | 1.3° | 0.1° |
| N2 | C13 | N3 | H11 | 180.0° | 179.9° |
| N2 | C13 | N3 | C14 | 0.0° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | N4 | 0.5° | 0.1° |
| C16 | C15 | C14 | N3 | 179.6° | 180.0° |
| C16 | C15 | C14 | N4 | 0.6° | 0.0° |
| C15 | C16 | C17 | H13 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.7° | 0.1° |
| C16 | C17 | N4 | H13 | 180.0° | 179.9° |
| C16 | C17 | N4 | C14 | 0.1° | 0.1° |
| C16 | C17 | N4 | H14 | 179.9° | 180.0° |
| C15 | C14 | N4 | C17 | 0.3° | 0.0° |
| C15 | C14 | N3 | C13 | 0.4° | 0.1° |
| C15 | C14 | N3 | N4 | 179.7° | 180.0° |
| C14 | C15 | C16 | H12 | 179.3° | 179.9° |
| C15 | C14 | N4 | H14 | 179.7° | 180.0° |
| C17 | N4 | C14 | N3 | 179.9° | 180.0° |
| C17 | N4 | C14 | H14 | 180.0° | 179.9° |
| N4 | C17 | C16 | H12 | 179.5° | 180.0° |
| C13 | N3 | C14 | N4 | 179.9° | 179.9° |
| C14 | N3 | C13 | H11 | 179.9° | 180.0° |
| N3 | C14 | N4 | H14 | 0.1° | 0.1° |
| C14 | N4 | C17 | H13 | 179.9° | 179.9° |
| H6 | C6 | C5 | H5 | 1.0° | 0.0° |
| H8 | C9 | C8 | H7 | 41.3° | 65.4° |
| H9 | C9 | C8 | H7 | 161.0° | 54.5° |
| H13 | C17 | C16 | H12 | 0.5° | 0.2° |
| H13 | C17 | N4 | H14 | 0.1° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H7 | C8 | N1 | H10 | 136.1° | 148.4° |
