A1CJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C14 | sing | 1.89Å | 1.89Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | N4 | sing | 1.46Å | 1.45Å | |
| O2 | C10 | doub | 1.21Å | 1.25Å | |
| C10 | O3 | sing | 1.34Å | 1.25Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| N4 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C17 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | 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 | C14 | C13 | 120.8° | 120.0° |
| BR1 | C14 | C15 | 118.8° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C14 | C13 | H12 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | H11 | 119.9° | 120.0° |
| C12 | C13 | H12 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H13 | 119.9° | 120.0° |
| C12 | C11 | C16 | 119.9° | 120.0° |
| C12 | C11 | C8 | 119.9° | 120.0° |
| C11 | C12 | H11 | 119.9° | 120.0° |
| C15 | C16 | C11 | 119.7° | 120.0° |
| C16 | C15 | H13 | 119.9° | 120.0° |
| C15 | C16 | H14 | 120.2° | 120.0° |
| C16 | C11 | C8 | 120.2° | 120.0° |
| C11 | C16 | H14 | 120.1° | 119.9° |
| C11 | C8 | C9 | 114.0° | 109.5° |
| C11 | C8 | N4 | 113.0° | 109.5° |
| C11 | C8 | H8 | 107.3° | 109.5° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C9 | C8 | N4 | 106.9° | 109.5° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C9 | C8 | H8 | 107.1° | 109.5° |
| C9 | C10 | O2 | 116.9° | 119.9° |
| C9 | C10 | O3 | 117.1° | 120.0° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.5° |
| C8 | N4 | C7 | 124.0° | 120.0° |
| N4 | C8 | H8 | 108.2° | 109.5° |
| C8 | N4 | H7 | 118.0° | 120.0° |
| O2 | C10 | O3 | 126.0° | 120.1° |
| C10 | O3 | H15 | 109.5° | 117.0° |
| O1 | C7 | N4 | 123.7° | 120.0° |
| O1 | C7 | C6 | 122.8° | 120.0° |
| N4 | C7 | C6 | 113.5° | 120.0° |
| C7 | N4 | H7 | 118.0° | 120.0° |
| C7 | C6 | N3 | 115.6° | 120.9° |
| C7 | C6 | C17 | 124.5° | 120.9° |
| C1 | C2 | C17 | 130.8° | 126.6° |
| C1 | C2 | C3 | 123.1° | 126.6° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| N3 | C6 | C17 | 119.9° | 118.3° |
| C6 | N3 | C5 | 120.0° | 121.0° |
| C6 | C17 | C2 | 140.2° | 135.3° |
| C6 | C17 | C4 | 112.9° | 118.6° |
| N3 | C5 | N2 | 127.6° | 122.9° |
| N3 | C5 | H6 | 116.2° | 118.6° |
| C17 | C2 | C3 | 106.1° | 106.9° |
| C2 | C17 | C4 | 106.9° | 106.2° |
| C2 | C3 | N1 | 110.1° | 110.0° |
| C2 | C3 | H4 | 125.0° | 125.0° |
| C17 | C4 | N2 | 127.4° | 118.5° |
| C17 | C4 | N1 | 106.9° | 107.0° |
| C3 | N1 | C4 | 110.0° | 110.0° |
| N1 | C3 | H4 | 124.9° | 125.0° |
| C3 | N1 | H5 | 125.0° | 125.1° |
| C5 | N2 | C4 | 112.3° | 120.8° |
| N2 | C5 | H6 | 116.2° | 118.6° |
| N2 | C4 | N1 | 125.7° | 134.5° |
| C4 | N1 | H5 | 125.0° | 124.9° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C14 | C13 | C15 | 179.8° | 179.2° |
| BR1 | C14 | C13 | C12 | 179.7° | 179.8° |
| BR1 | C14 | C15 | C16 | 179.9° | 180.0° |
| BR1 | C14 | C13 | H12 | 0.4° | 0.3° |
| BR1 | C14 | C15 | H13 | 0.2° | 0.7° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.8° |
| C14 | C13 | C12 | H11 | 179.9° | 179.7° |
| C13 | C14 | C15 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.5° |
| C13 | C12 | C11 | H11 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.2° | 0.3° |
| C13 | C12 | C11 | C8 | 179.8° | 179.8° |
| C14 | C15 | C16 | H13 | 180.0° | 179.3° |
| C14 | C15 | C16 | C11 | 0.3° | 0.5° |
| C15 | C14 | C13 | H12 | 179.9° | 179.5° |
| C14 | C15 | C16 | H14 | 179.7° | 179.5° |
| C12 | C11 | C16 | C15 | 0.4° | 0.1° |
| C12 | C11 | C16 | C8 | 179.9° | 180.0° |
| C12 | C11 | C8 | C9 | 129.3° | 100.0° |
| C12 | C11 | C8 | N4 | 108.4° | 140.0° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C12 | C11 | C16 | H14 | 179.6° | 180.0° |
| C12 | C11 | C8 | H8 | 10.8° | 20.0° |
| C15 | C16 | C11 | H14 | 180.0° | 180.0° |
| C15 | C16 | C11 | C8 | 179.7° | 180.0° |
| C16 | C11 | C8 | C9 | 50.8° | 80.0° |
| C16 | C11 | C8 | N4 | 71.5° | 40.0° |
| C16 | C11 | C12 | H11 | 179.8° | 180.0° |
| C11 | C16 | C15 | H13 | 179.7° | 179.8° |
| C16 | C11 | C8 | H8 | 169.3° | 159.9° |
| C11 | C8 | C9 | N4 | 125.6° | 120.0° |
| C11 | C8 | C9 | H8 | 118.6° | 120.0° |
| C11 | C8 | C9 | C10 | 160.8° | 176.4° |
| C11 | C8 | N4 | H8 | 118.7° | 120.0° |
| C11 | C8 | N4 | C7 | 74.5° | 89.6° |
| C11 | C8 | C9 | H9 | 78.9° | 63.6° |
| C11 | C8 | C9 | H10 | 40.5° | 56.4° |
| C8 | C11 | C12 | H11 | 0.1° | 0.1° |
| C8 | C11 | C16 | H14 | 0.3° | 0.0° |
| C11 | C8 | N4 | H7 | 105.5° | 90.4° |
| C8 | C9 | C10 | H9 | 120.2° | 120.0° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C8 | N4 | H8 | 115.1° | 120.0° |
| C8 | C9 | C10 | O2 | 80.5° | 5.4° |
| C8 | C9 | C10 | O3 | 98.3° | 174.6° |
| C9 | C8 | N4 | C7 | 159.2° | 150.4° |
| C8 | C9 | H9 | H10 | 119.2° | 120.0° |
| C9 | C8 | N4 | H7 | 20.8° | 29.6° |
| C10 | C9 | C8 | N4 | 35.2° | 63.6° |
| C9 | C10 | O2 | O3 | 178.7° | 180.0° |
| C10 | C9 | H9 | H10 | 119.3° | 120.0° |
| C10 | C9 | C8 | H8 | 80.6° | 56.4° |
| C9 | C10 | O3 | H15 | 178.7° | 180.0° |
| C8 | N4 | C7 | O1 | 1.3° | 4.9° |
| C8 | N4 | C7 | H7 | 180.0° | 180.0° |
| C8 | N4 | C7 | C6 | 179.1° | 175.1° |
| N4 | C8 | C9 | H9 | 155.5° | 56.4° |
| N4 | C8 | C9 | H10 | 85.1° | 176.4° |
| O2 | C10 | C9 | H9 | 39.8° | 125.4° |
| O2 | C10 | C9 | H10 | 159.3° | 114.6° |
| O2 | C10 | O3 | H15 | 0.0° | 0.0° |
| O3 | C10 | C9 | H9 | 141.5° | 54.6° |
| O3 | C10 | C9 | H10 | 22.0° | 65.4° |
| O1 | C7 | N4 | C6 | 179.6° | 180.0° |
| O1 | C7 | C6 | N3 | 165.8° | 105.5° |
| O1 | C7 | C6 | C17 | 14.9° | 74.4° |
| O1 | C7 | N4 | H7 | 178.7° | 175.0° |
| N4 | C7 | C6 | N3 | 13.8° | 74.4° |
| N4 | C7 | C6 | C17 | 165.5° | 105.7° |
| C7 | N4 | C8 | H8 | 44.2° | 30.3° |
| C7 | C6 | N3 | C17 | 179.4° | 179.9° |
| C7 | C6 | N3 | C5 | 179.1° | 180.0° |
| C7 | C6 | C17 | C2 | 1.3° | 0.1° |
| C7 | C6 | C17 | C4 | 179.6° | 180.0° |
| C6 | C7 | N4 | H7 | 0.9° | 4.9° |
| C1 | C2 | C17 | C6 | 0.9° | 0.1° |
| C1 | C2 | C17 | C3 | 179.7° | 179.9° |
| C1 | C2 | C17 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.2° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| N3 | C6 | C17 | C2 | 179.4° | 180.0° |
| N3 | C6 | C17 | C4 | 0.3° | 0.1° |
| C6 | N3 | C5 | N2 | 0.4° | 0.0° |
| C6 | N3 | C5 | H6 | 179.6° | 180.0° |
| C17 | C6 | N3 | C5 | 0.2° | 0.1° |
| C6 | C17 | C2 | C4 | 179.2° | 180.0° |
| C6 | C17 | C2 | C3 | 179.5° | 180.0° |
| C6 | C17 | C4 | N2 | 0.7° | 0.1° |
| C6 | C17 | C4 | N1 | 179.6° | 180.0° |
| N3 | C5 | N2 | H6 | 180.0° | 180.0° |
| N3 | C5 | N2 | C4 | 0.1° | 0.0° |
| C17 | C2 | C3 | N1 | 0.3° | 0.1° |
| C2 | C17 | C4 | N2 | 179.9° | 180.0° |
| C2 | C17 | C4 | N1 | 0.2° | 0.0° |
| C17 | C2 | C3 | H4 | 179.7° | 179.9° |
| C17 | C2 | C1 | H2 | 89.8° | 84.9° |
| C17 | C2 | C1 | H3 | 150.2° | 155.1° |
| C17 | C2 | C1 | H1 | 30.2° | 35.1° |
| C3 | C2 | C17 | C4 | 0.3° | 0.1° |
| C2 | C3 | N1 | H4 | 180.0° | 179.8° |
| C2 | C3 | N1 | C4 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 89.8° | 95.0° |
| C3 | C2 | C1 | H3 | 30.2° | 25.0° |
| C3 | C2 | C1 | H1 | 150.2° | 145.0° |
| C2 | C3 | N1 | H5 | 179.9° | 179.9° |
| C17 | C4 | N1 | C3 | 0.1° | 0.0° |
| C17 | C4 | N2 | C5 | 0.6° | 0.0° |
| C17 | C4 | N2 | N1 | 179.6° | 179.9° |
| C17 | C4 | N1 | H5 | 179.9° | 179.9° |
| C3 | N1 | C4 | N2 | 179.7° | 179.9° |
| C3 | N1 | C4 | H5 | 180.0° | 180.0° |
| C5 | N2 | C4 | N1 | 179.9° | 180.0° |
| C4 | N2 | C5 | H6 | 179.9° | 180.0° |
| N2 | C4 | N1 | H5 | 0.3° | 0.1° |
| C4 | N1 | C3 | H4 | 179.9° | 179.9° |
| H4 | C3 | N1 | H5 | 0.1° | 0.1° |
| H9 | C9 | C8 | H8 | 39.7° | 176.4° |
| H10 | C9 | C8 | H8 | 159.1° | 63.6° |
| H11 | C12 | C13 | H12 | 0.1° | 0.2° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H13 | C15 | C16 | H14 | 0.3° | 0.2° |
| H8 | C8 | N4 | H7 | 135.8° | 149.6° |
