A1CJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C11 | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| O3 | C7 | doub | 1.21Å | 1.25Å | |
| C7 | O2 | sing | 1.34Å | 1.25Å | |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | 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 | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| 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 | 117.6° | 120.0° |
| BR1 | C11 | C10 | 121.8° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C12 | C13 | C8 | 120.2° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C12 | C13 | H11 | 119.9° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C11 | C10 | H9 | 120.3° | 120.0° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C13 | C8 | C5 | 119.2° | 120.0° |
| C8 | C13 | H11 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C9 | C10 | H9 | 120.3° | 120.0° |
| C10 | C9 | H8 | 120.0° | 120.0° |
| C9 | C8 | C5 | 120.9° | 119.9° |
| C8 | C9 | H8 | 120.0° | 120.0° |
| C8 | C5 | C6 | 114.1° | 109.4° |
| C8 | C5 | N2 | 110.2° | 109.5° |
| C8 | C5 | H5 | 107.4° | 109.5° |
| C5 | C6 | C7 | 110.1° | 109.5° |
| C6 | C5 | N2 | 109.7° | 109.4° |
| C6 | C5 | H5 | 107.1° | 109.5° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | O3 | 118.2° | 120.0° |
| C6 | C7 | O2 | 115.6° | 120.0° |
| C7 | C6 | H7 | 109.3° | 109.4° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C5 | N2 | C4 | 126.9° | 120.0° |
| N2 | C5 | H5 | 108.1° | 109.5° |
| C5 | N2 | H4 | 116.5° | 120.0° |
| O3 | C7 | O2 | 126.2° | 120.0° |
| C7 | O2 | H15 | 109.5° | 117.0° |
| O1 | C4 | N2 | 124.2° | 120.0° |
| O1 | C4 | C3 | 122.2° | 120.0° |
| N2 | C4 | C3 | 113.6° | 120.0° |
| C4 | N2 | H4 | 116.6° | 120.0° |
| C4 | C3 | N1 | 118.7° | 120.9° |
| C4 | C3 | C14 | 122.6° | 120.9° |
| N1 | C3 | C14 | 118.7° | 118.2° |
| C3 | N1 | C2 | 120.1° | 121.1° |
| C3 | C14 | C15 | 137.4° | 135.3° |
| C3 | C14 | C17 | 114.8° | 118.6° |
| C14 | C15 | C16 | 106.7° | 106.9° |
| C15 | C14 | C17 | 107.7° | 106.1° |
| C14 | C15 | H12 | 126.6° | 126.6° |
| C15 | C16 | N3 | 109.0° | 110.0° |
| C16 | C15 | H12 | 126.6° | 126.6° |
| C15 | C16 | H13 | 125.5° | 125.0° |
| N1 | C2 | C1 | 114.9° | 118.6° |
| N1 | C2 | N4 | 128.3° | 122.8° |
| C14 | C17 | N3 | 106.0° | 107.0° |
| C14 | C17 | N4 | 126.6° | 118.5° |
| C16 | N3 | C17 | 110.5° | 110.0° |
| N3 | C16 | H13 | 125.5° | 125.0° |
| C16 | N3 | H14 | 124.8° | 125.0° |
| C1 | C2 | N4 | 116.8° | 118.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | N4 | C17 | 111.4° | 120.8° |
| N3 | C17 | N4 | 127.3° | 134.4° |
| C17 | N3 | H14 | 124.8° | 125.0° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H7 | C6 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C11 | C12 | C10 | 179.8° | 179.5° |
| BR1 | C11 | C12 | C13 | 179.7° | 179.8° |
| BR1 | C11 | C10 | C9 | 179.5° | 180.0° |
| BR1 | C11 | C10 | H9 | 0.5° | 0.0° |
| BR1 | C11 | C12 | H10 | 0.3° | 0.6° |
| C11 | C12 | C13 | H10 | 180.0° | 179.2° |
| C11 | C12 | C13 | C8 | 0.6° | 0.5° |
| C12 | C11 | C10 | C9 | 0.2° | 0.5° |
| C12 | C11 | C10 | H9 | 179.8° | 179.5° |
| C11 | C12 | C13 | H11 | 179.4° | 179.4° |
| C13 | C12 | C11 | C10 | 0.1° | 0.7° |
| C12 | C13 | C8 | H11 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 1.2° | 0.0° |
| C12 | C13 | C8 | C5 | 179.1° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | C11 | C12 | H10 | 179.9° | 179.9° |
| C11 | C10 | C9 | H8 | 179.1° | 180.0° |
| C13 | C8 | C9 | C10 | 1.4° | 0.3° |
| C13 | C8 | C9 | C5 | 177.8° | 179.7° |
| C13 | C8 | C5 | C6 | 137.6° | 79.7° |
| C13 | C8 | C5 | N2 | 98.5° | 40.3° |
| C13 | C8 | C5 | H5 | 19.1° | 160.3° |
| C8 | C13 | C12 | H10 | 179.4° | 179.7° |
| C13 | C8 | C9 | H8 | 178.6° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | C5 | 179.2° | 180.0° |
| C9 | C8 | C5 | C6 | 44.5° | 100.1° |
| C9 | C8 | C5 | N2 | 79.4° | 140.0° |
| C9 | C8 | C5 | H5 | 163.1° | 20.0° |
| C8 | C9 | C10 | H9 | 179.1° | 180.0° |
| C9 | C8 | C13 | H11 | 178.8° | 179.9° |
| C8 | C5 | C6 | N2 | 124.2° | 119.9° |
| C8 | C5 | C6 | H5 | 118.7° | 120.0° |
| C8 | C5 | C6 | C7 | 164.5° | 174.4° |
| C8 | C5 | N2 | H5 | 117.1° | 120.0° |
| C8 | C5 | N2 | C4 | 61.9° | 86.2° |
| C8 | C5 | C6 | H7 | 75.4° | 54.4° |
| C8 | C5 | C6 | H6 | 44.3° | 65.5° |
| C5 | C8 | C13 | H11 | 0.9° | 0.3° |
| C5 | C8 | C9 | H8 | 0.8° | 0.1° |
| C8 | C5 | N2 | H4 | 118.1° | 93.8° |
| C5 | C6 | C7 | H7 | 120.1° | 120.0° |
| C5 | C6 | C7 | H6 | 120.1° | 120.1° |
| C6 | C5 | N2 | H5 | 116.5° | 120.1° |
| C5 | C6 | C7 | O3 | 85.9° | 4.5° |
| C5 | C6 | C7 | O2 | 92.1° | 175.5° |
| C6 | C5 | N2 | C4 | 171.7° | 153.9° |
| C5 | C6 | H7 | H6 | 119.7° | 120.0° |
| C6 | C5 | N2 | H4 | 8.4° | 26.2° |
| C7 | C6 | C5 | N2 | 40.2° | 65.7° |
| C6 | C7 | O3 | O2 | 177.7° | 180.0° |
| C7 | C6 | C5 | H5 | 76.9° | 54.4° |
| C7 | C6 | H7 | H6 | 119.7° | 120.0° |
| C6 | C7 | O2 | H15 | 177.8° | 180.0° |
| C5 | N2 | C4 | O1 | 0.8° | 5.0° |
| C5 | N2 | C4 | H4 | 180.0° | 180.0° |
| C5 | N2 | C4 | C3 | 179.6° | 175.0° |
| N2 | C5 | C6 | H7 | 160.4° | 174.4° |
| N2 | C5 | C6 | H6 | 79.9° | 54.4° |
| O3 | C7 | C6 | H7 | 34.2° | 124.5° |
| O3 | C7 | C6 | H6 | 154.0° | 115.6° |
| O3 | C7 | O2 | H15 | 0.0° | 0.0° |
| O2 | C7 | C6 | H7 | 147.8° | 55.5° |
| O2 | C7 | C6 | H6 | 28.0° | 64.4° |
| O1 | C4 | N2 | C3 | 179.5° | 180.0° |
| O1 | C4 | C3 | N1 | 163.7° | 180.0° |
| O1 | C4 | C3 | C14 | 16.2° | 0.0° |
| O1 | C4 | N2 | H4 | 179.2° | 175.0° |
| N2 | C4 | C3 | N1 | 16.8° | 0.0° |
| N2 | C4 | C3 | C14 | 163.4° | 179.9° |
| C4 | N2 | C5 | H5 | 55.2° | 33.8° |
| C4 | C3 | N1 | C14 | 179.8° | 180.0° |
| C4 | C3 | C14 | C15 | 0.0° | 0.1° |
| C4 | C3 | N1 | C2 | 179.9° | 180.0° |
| C4 | C3 | C14 | C17 | 180.0° | 179.7° |
| C3 | C4 | N2 | H4 | 0.3° | 5.1° |
| N1 | C3 | C14 | C15 | 179.8° | 180.0° |
| N1 | C3 | C14 | C17 | 0.2° | 0.2° |
| C3 | N1 | C2 | C1 | 179.7° | 180.0° |
| C3 | N1 | C2 | N4 | 0.3° | 0.3° |
| C3 | C14 | C15 | C17 | 180.0° | 179.8° |
| C3 | C14 | C15 | C16 | 179.9° | 180.0° |
| C14 | C3 | N1 | C2 | 0.3° | 0.0° |
| C3 | C14 | C17 | N3 | 180.0° | 179.8° |
| C3 | C14 | C17 | N4 | 0.1° | 0.2° |
| C3 | C14 | C15 | H12 | 0.1° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | N3 | 0.2° | 0.0° |
| C15 | C14 | C17 | N3 | 0.0° | 0.3° |
| C15 | C14 | C17 | N4 | 179.9° | 179.9° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C16 | C15 | C14 | C17 | 0.1° | 0.2° |
| C15 | C16 | N3 | H13 | 180.0° | 180.0° |
| C15 | C16 | N3 | C17 | 0.2° | 0.2° |
| C15 | C16 | N3 | H14 | 179.8° | 179.9° |
| N1 | C2 | C1 | N4 | 180.0° | 179.7° |
| N1 | C2 | N4 | C17 | 0.1° | 0.3° |
| N1 | C2 | C1 | H3 | 0.0° | 89.7° |
| N1 | C2 | C1 | H2 | 120.0° | 30.3° |
| N1 | C2 | C1 | H1 | 120.0° | 150.3° |
| C14 | C17 | N3 | C16 | 0.1° | 0.3° |
| C14 | C17 | N4 | C2 | 0.1° | 0.0° |
| C14 | C17 | N3 | N4 | 179.9° | 179.5° |
| C17 | C14 | C15 | H12 | 179.9° | 179.8° |
| C14 | C17 | N3 | H14 | 179.9° | 179.8° |
| C16 | N3 | C17 | H14 | 180.0° | 179.9° |
| C16 | N3 | C17 | N4 | 180.0° | 179.8° |
| N3 | C16 | C15 | H12 | 179.8° | 180.0° |
| C1 | C2 | N4 | C17 | 179.8° | 179.9° |
| 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 | N4 | C17 | N3 | 179.9° | 179.5° |
| N4 | C2 | C1 | H3 | 179.9° | 90.0° |
| N4 | C2 | C1 | H2 | 60.0° | 150.0° |
| N4 | C2 | C1 | H1 | 60.0° | 30.0° |
| C17 | N3 | C16 | H13 | 179.8° | 179.8° |
| N4 | C17 | N3 | H14 | 0.0° | 0.3° |
| H3 | C1 | H2 | H1 | 120.0° | 120.1° |
| H5 | C5 | C6 | H7 | 43.3° | 65.6° |
| H5 | C5 | C6 | H6 | 163.0° | 174.5° |
| H5 | C5 | N2 | H4 | 124.9° | 146.2° |
| H9 | C10 | C9 | H8 | 0.9° | 0.0° |
| H10 | C12 | C13 | H11 | 0.6° | 0.2° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
| H13 | C16 | N3 | H14 | 0.1° | 0.2° |
