A1CJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C14 | sing | 1.89Å | 1.91Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C8 | N4 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| N4 | C7 | sing | 1.35Å | 1.35Å | |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | O3 | doub | 1.21Å | 1.25Å | |
| C10 | O2 | sing | 1.34Å | 1.25Å | |
| C6 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C17 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C2 | sing | 1.46Å | 1.45Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | 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 | C14 | C15 | 120.9° | 120.0° |
| BR1 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | C13 | 118.9° | 120.0° |
| C14 | C15 | H13 | 119.6° | 120.0° |
| C15 | C16 | C11 | 120.3° | 120.0° |
| C16 | C15 | H13 | 119.6° | 120.1° |
| C15 | C16 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H12 | 119.8° | 120.1° |
| C16 | C11 | C12 | 118.7° | 120.0° |
| C16 | C11 | C8 | 121.4° | 120.0° |
| C11 | C16 | H14 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C13 | C12 | H11 | 119.6° | 120.0° |
| C12 | C13 | H12 | 119.8° | 119.9° |
| C12 | C11 | C8 | 119.9° | 120.0° |
| C11 | C12 | H11 | 119.6° | 120.0° |
| C11 | C8 | C9 | 108.4° | 109.5° |
| C11 | C8 | N4 | 111.7° | 109.5° |
| C11 | C8 | H8 | 107.9° | 109.5° |
| C9 | C8 | N4 | 112.6° | 109.4° |
| C8 | C9 | C10 | 112.3° | 109.5° |
| C9 | C8 | H8 | 107.6° | 109.5° |
| C8 | C9 | H10 | 108.8° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.4° |
| C8 | N4 | C7 | 129.7° | 120.0° |
| N4 | C8 | H8 | 108.5° | 109.5° |
| C8 | N4 | H7 | 115.1° | 120.0° |
| C9 | C10 | O3 | 117.4° | 120.0° |
| C9 | C10 | O2 | 118.4° | 120.0° |
| C10 | C9 | H10 | 108.7° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| N4 | C7 | O1 | 125.1° | 120.0° |
| N4 | C7 | C6 | 112.5° | 120.0° |
| C7 | N4 | H7 | 115.2° | 120.0° |
| C5 | N3 | C6 | 120.1° | 121.1° |
| N3 | C5 | N2 | 128.4° | 122.9° |
| N3 | C5 | H6 | 115.8° | 118.6° |
| N3 | C6 | C7 | 116.6° | 120.9° |
| N3 | C6 | C17 | 118.5° | 118.2° |
| O1 | C7 | C6 | 122.5° | 120.0° |
| C7 | C6 | C17 | 124.8° | 120.9° |
| C5 | N2 | C4 | 111.7° | 120.7° |
| N2 | C5 | H6 | 115.8° | 118.5° |
| O3 | C10 | O2 | 124.2° | 120.0° |
| C10 | O2 | H15 | 109.5° | 117.0° |
| C6 | C17 | C4 | 114.3° | 118.6° |
| C6 | C17 | C2 | 138.9° | 135.2° |
| N2 | C4 | C17 | 127.1° | 118.5° |
| N2 | C4 | N1 | 126.1° | 134.4° |
| C4 | C17 | C2 | 106.8° | 106.2° |
| C17 | C4 | N1 | 106.9° | 107.0° |
| C17 | C2 | C1 | 129.1° | 126.6° |
| C17 | C2 | C3 | 106.8° | 106.8° |
| C4 | N1 | C3 | 110.0° | 110.0° |
| C4 | N1 | H5 | 125.0° | 125.0° |
| C1 | C2 | C3 | 124.1° | 126.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | N1 | 109.5° | 110.0° |
| C2 | C3 | H4 | 125.3° | 125.0° |
| N1 | C3 | H4 | 125.2° | 125.0° |
| C3 | N1 | H5 | 125.0° | 125.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C14 | C15 | C13 | 179.8° | 180.0° |
| BR1 | C14 | C15 | C16 | 179.8° | 179.7° |
| BR1 | C14 | C13 | C12 | 179.6° | 180.0° |
| BR1 | C14 | C13 | H12 | 0.4° | 0.0° |
| BR1 | C14 | C15 | H13 | 0.2° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H12 | 179.7° | 180.0° |
| C14 | C15 | C16 | H14 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.2° |
| C15 | C16 | C11 | H14 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.6° | 0.5° |
| C15 | C16 | C11 | C8 | 179.4° | 179.8° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C14 | C13 | C12 | H11 | 179.4° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.8° | 0.3° |
| C16 | C11 | C12 | C8 | 178.8° | 179.7° |
| C16 | C11 | C8 | C9 | 62.5° | 79.7° |
| C16 | C11 | C8 | N4 | 172.9° | 40.3° |
| C16 | C11 | C8 | H8 | 53.7° | 160.3° |
| C16 | C11 | C12 | H11 | 179.2° | 179.8° |
| C11 | C16 | C15 | H13 | 179.8° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 179.6° | 180.0° |
| C12 | C11 | C8 | C9 | 116.2° | 100.0° |
| C12 | C11 | C8 | N4 | 8.4° | 140.0° |
| C12 | C11 | C8 | H8 | 127.6° | 20.0° |
| C11 | C12 | C13 | H12 | 179.3° | 180.0° |
| C12 | C11 | C16 | H14 | 179.4° | 180.0° |
| C11 | C8 | C9 | N4 | 124.1° | 120.0° |
| C11 | C8 | C9 | H8 | 116.4° | 120.0° |
| C11 | C8 | N4 | H8 | 118.8° | 120.0° |
| C11 | C8 | C9 | C10 | 80.5° | 176.1° |
| C11 | C8 | N4 | C7 | 161.2° | 82.7° |
| C8 | C11 | C12 | H11 | 0.4° | 0.0° |
| C8 | C11 | C16 | H14 | 0.6° | 0.3° |
| C11 | C8 | C9 | H10 | 39.9° | 63.8° |
| C11 | C8 | C9 | H9 | 159.0° | 56.2° |
| C11 | C8 | N4 | H7 | 18.8° | 97.3° |
| C9 | C8 | N4 | H8 | 119.0° | 120.0° |
| C8 | C9 | C10 | H10 | 120.4° | 120.0° |
| C8 | C9 | C10 | H9 | 120.4° | 120.0° |
| C9 | C8 | N4 | C7 | 39.0° | 157.3° |
| C8 | C9 | C10 | O3 | 46.7° | 4.8° |
| C8 | C9 | C10 | O2 | 132.0° | 175.2° |
| C8 | C9 | H10 | H9 | 118.7° | 120.0° |
| C9 | C8 | N4 | H7 | 141.0° | 22.7° |
| N4 | C8 | C9 | C10 | 43.5° | 63.9° |
| C8 | N4 | C7 | H7 | 180.0° | 180.0° |
| C8 | N4 | C7 | O1 | 0.3° | 5.2° |
| C8 | N4 | C7 | C6 | 180.0° | 174.8° |
| N4 | C8 | C9 | H10 | 163.9° | 56.2° |
| N4 | C8 | C9 | H9 | 76.9° | 176.1° |
| C9 | C10 | O3 | O2 | 178.6° | 180.0° |
| C10 | C9 | C8 | H8 | 163.1° | 56.1° |
| C10 | C9 | H10 | H9 | 118.7° | 120.0° |
| C9 | C10 | O2 | H15 | 178.5° | 180.0° |
| N4 | C7 | C6 | N3 | 43.0° | 74.4° |
| N4 | C7 | O1 | C6 | 179.7° | 180.0° |
| N4 | C7 | C6 | C17 | 136.9° | 105.6° |
| C7 | N4 | C8 | H8 | 80.0° | 37.3° |
| C5 | N3 | C6 | C7 | 179.8° | 179.8° |
| N3 | C5 | N2 | H6 | 180.0° | 179.8° |
| C5 | N3 | C6 | C17 | 0.1° | 0.2° |
| N3 | C5 | N2 | C4 | 0.2° | 0.2° |
| N3 | C6 | C7 | O1 | 137.3° | 105.6° |
| N3 | C6 | C7 | C17 | 179.9° | 180.0° |
| C6 | N3 | C5 | N2 | 0.3° | 0.3° |
| N3 | C6 | C17 | C4 | 0.1° | 0.0° |
| N3 | C6 | C17 | C2 | 179.8° | 180.0° |
| C6 | N3 | C5 | H6 | 179.7° | 179.9° |
| O1 | C7 | C6 | C17 | 42.8° | 74.4° |
| O1 | C7 | N4 | H7 | 179.7° | 174.8° |
| C7 | C6 | C17 | C4 | 180.0° | 180.0° |
| C7 | C6 | C17 | C2 | 0.3° | 0.0° |
| C6 | C7 | N4 | H7 | 0.0° | 5.2° |
| C5 | N2 | C4 | C17 | 0.0° | 0.0° |
| C5 | N2 | C4 | N1 | 179.9° | 179.9° |
| O3 | C10 | C9 | H10 | 73.8° | 115.2° |
| O3 | C10 | C9 | H9 | 167.1° | 124.8° |
| O3 | C10 | O2 | H15 | 0.0° | 0.0° |
| O2 | C10 | C9 | H10 | 107.6° | 64.8° |
| O2 | C10 | C9 | H9 | 11.6° | 55.2° |
| C6 | C17 | C4 | N2 | 0.2° | 0.1° |
| C6 | C17 | C4 | C2 | 179.8° | 180.0° |
| C6 | C17 | C4 | N1 | 179.9° | 179.8° |
| C6 | C17 | C2 | C1 | 0.1° | 0.0° |
| C6 | C17 | C2 | C3 | 180.0° | 179.8° |
| N2 | C4 | C17 | N1 | 179.9° | 180.0° |
| N2 | C4 | C17 | C2 | 180.0° | 179.9° |
| N2 | C4 | N1 | C3 | 179.8° | 180.0° |
| C4 | N2 | C5 | H6 | 179.8° | 180.0° |
| N2 | C4 | N1 | H5 | 0.2° | 0.0° |
| C4 | C17 | C2 | C1 | 179.8° | 180.0° |
| C4 | C17 | C2 | C3 | 0.2° | 0.2° |
| C17 | C4 | N1 | C3 | 0.1° | 0.0° |
| C17 | C4 | N1 | H5 | 179.9° | 180.0° |
| C2 | C17 | C4 | N1 | 0.1° | 0.1° |
| C17 | C2 | C1 | C3 | 180.0° | 179.7° |
| C17 | C2 | C3 | N1 | 0.3° | 0.2° |
| C17 | C2 | C1 | H3 | 90.0° | 95.2° |
| C17 | C2 | C1 | H1 | 150.0° | 24.8° |
| C17 | C2 | C1 | H2 | 30.0° | 144.8° |
| C17 | C2 | C3 | H4 | 179.7° | 179.8° |
| C4 | N1 | C3 | C2 | 0.2° | 0.1° |
| C4 | N1 | C3 | H5 | 180.0° | 180.0° |
| C4 | N1 | C3 | H4 | 179.8° | 179.9° |
| C1 | C2 | C3 | N1 | 179.8° | 179.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | H3 | 90.0° | 85.1° |
| C3 | C2 | C1 | H1 | 30.0° | 154.9° |
| C3 | C2 | C1 | H2 | 150.0° | 34.9° |
| C2 | C3 | N1 | H5 | 179.8° | 179.9° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H4 | C3 | N1 | H5 | 0.2° | 0.2° |
| H8 | C8 | C9 | H10 | 76.5° | 176.1° |
| H8 | C8 | C9 | H9 | 42.7° | 63.9° |
| H8 | C8 | N4 | H7 | 100.0° | 142.7° |
| H11 | C12 | C13 | H12 | 0.7° | 0.0° |
| H13 | C15 | C16 | H14 | 0.2° | 0.2° |
