A1CAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.40Å | 1.42Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| N | C11 | sing | 1.34Å | 1.38Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C12 | C9 | sing | 1.51Å | 1.49Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | N2 | sing | 1.34Å | 1.37Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| O | C11 | doub | 1.22Å | 1.21Å | |
| N3 | C12 | doub | 1.28Å | 1.28Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | C16 | sing | 1.54Å | 1.54Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C16 | C15 | sing | 1.54Å | 1.54Å | |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| F | C17 | sing | 1.40Å | 1.33Å | |
| F1 | C17 | sing | 1.40Å | 1.33Å | |
| C17 | F2 | sing | 1.40Å | 1.33Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C9 | 122.7° | 125.4° |
| C | N | C11 | 122.4° | 125.4° |
| N | C | C1 | 122.7° | 120.8° |
| N | C | C4 | 119.3° | 120.8° |
| C9 | N | C11 | 112.4° | 109.1° |
| N | C9 | C10 | 102.4° | 103.9° |
| N | C9 | C12 | 111.7° | 110.4° |
| N | C9 | H6 | 110.4° | 110.8° |
| N | C11 | N2 | 107.9° | 114.0° |
| N | C11 | O | 126.5° | 123.0° |
| C1 | C | C4 | 117.9° | 118.5° |
| C | C1 | N1 | 125.1° | 121.6° |
| C | C1 | H | 117.4° | 119.2° |
| C | C4 | C3 | 117.7° | 118.2° |
| C | C4 | C8 | 124.3° | 122.2° |
| C1 | N1 | C2 | 117.4° | 122.9° |
| N1 | C1 | H | 117.5° | 119.2° |
| N1 | C2 | C3 | 124.2° | 120.2° |
| N1 | C2 | H1 | 117.9° | 119.9° |
| C2 | C3 | C4 | 117.7° | 118.7° |
| C2 | C3 | C5 | 123.2° | 122.0° |
| C3 | C2 | H1 | 117.9° | 119.9° |
| C4 | C3 | C5 | 119.1° | 119.3° |
| C3 | C4 | C8 | 118.0° | 119.6° |
| C3 | C5 | C6 | 120.6° | 119.5° |
| C3 | C5 | H2 | 119.7° | 120.2° |
| C4 | C8 | C7 | 120.9° | 119.5° |
| C4 | C8 | H5 | 119.5° | 120.2° |
| C5 | C6 | C7 | 120.7° | 121.1° |
| C5 | C6 | H3 | 119.6° | 119.5° |
| C6 | C5 | H2 | 119.7° | 120.3° |
| C6 | C7 | C8 | 120.6° | 121.0° |
| C6 | C7 | H4 | 119.7° | 119.5° |
| C7 | C6 | H3 | 119.7° | 119.5° |
| C7 | C8 | H5 | 119.5° | 120.3° |
| C8 | C7 | H4 | 119.7° | 119.5° |
| C10 | C9 | C12 | 112.7° | 110.5° |
| C9 | C10 | N2 | 103.4° | 103.9° |
| C9 | C10 | H7 | 111.0° | 110.6° |
| C9 | C10 | H8 | 111.0° | 110.7° |
| C10 | C9 | H6 | 109.4° | 110.6° |
| C9 | C12 | N3 | 119.4° | 120.0° |
| C9 | C12 | H9 | 120.3° | 120.0° |
| C12 | C9 | H6 | 110.1° | 110.5° |
| C10 | N2 | C11 | 112.3° | 109.1° |
| C10 | N2 | C13 | 125.8° | 125.4° |
| N2 | C10 | H7 | 111.0° | 110.6° |
| N2 | C10 | H8 | 111.0° | 110.5° |
| C11 | N2 | C13 | 120.1° | 125.4° |
| N2 | C11 | O | 125.6° | 123.0° |
| N2 | C13 | C14 | 116.3° | 113.6° |
| N2 | C13 | C16 | 120.0° | 113.6° |
| N2 | C13 | H11 | 110.0° | 112.9° |
| N3 | C12 | H9 | 120.3° | 120.0° |
| C12 | N3 | H10 | 112.0° | 120.0° |
| C14 | C13 | C16 | 90.7° | 87.1° |
| C13 | C14 | C15 | 88.4° | 87.1° |
| C14 | C13 | H11 | 109.1° | 113.7° |
| C13 | C14 | H12 | 114.5° | 113.6° |
| C13 | C14 | H13 | 114.5° | 113.6° |
| C13 | C16 | C15 | 88.4° | 87.1° |
| C16 | C13 | H11 | 109.2° | 113.6° |
| C13 | C16 | H15 | 114.4° | 113.7° |
| C13 | C16 | H16 | 114.4° | 113.6° |
| C14 | C15 | C16 | 90.5° | 87.1° |
| C14 | C15 | C17 | 112.6° | 113.6° |
| C15 | C14 | H12 | 114.4° | 113.6° |
| C15 | C14 | H13 | 114.5° | 113.6° |
| C14 | C15 | H14 | 111.2° | 113.6° |
| C16 | C15 | C17 | 117.7° | 113.6° |
| C16 | C15 | H14 | 111.2° | 113.7° |
| C15 | C16 | H15 | 114.4° | 113.6° |
| C15 | C16 | H16 | 114.4° | 113.6° |
| C15 | C17 | F | 112.6° | 109.5° |
| C15 | C17 | F1 | 111.7° | 109.4° |
| C15 | C17 | F2 | 112.5° | 109.5° |
| C17 | C15 | H14 | 111.8° | 112.8° |
| F | C17 | F1 | 106.6° | 109.5° |
| F | C17 | F2 | 106.5° | 109.5° |
| F1 | C17 | F2 | 106.6° | 109.5° |
| H12 | C14 | H13 | 109.5° | 113.0° |
| H15 | C16 | H16 | 109.5° | 112.9° |
| H7 | C10 | H8 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C9 | C11 | 162.6° | 179.8° |
| N | C | C1 | C4 | 176.0° | 180.0° |
| N | C | C1 | N1 | 175.1° | 180.0° |
| N | C | C4 | C3 | 177.0° | 180.0° |
| N | C | C4 | C8 | 1.2° | 0.0° |
| C | N | C9 | C10 | 173.0° | 179.9° |
| C | N | C9 | C12 | 66.2° | 61.4° |
| C | N | C11 | N2 | 166.6° | 179.9° |
| C | N | C11 | O | 11.2° | 0.1° |
| N | C | C1 | H | 4.9° | 0.3° |
| C | N | C9 | H6 | 56.6° | 61.4° |
| C9 | N | C | C1 | 100.6° | 97.4° |
| C9 | N | C | C4 | 83.4° | 82.6° |
| N | C9 | C10 | C12 | 120.1° | 118.4° |
| N | C9 | C10 | H6 | 117.2° | 119.0° |
| N | C9 | C12 | H6 | 123.0° | 122.9° |
| N | C9 | C10 | N2 | 12.2° | 0.2° |
| C9 | N | C11 | N2 | 3.9° | 0.4° |
| C9 | N | C11 | O | 173.9° | 179.8° |
| N | C9 | C12 | N3 | 142.4° | 2.1° |
| N | C9 | C12 | H9 | 37.6° | 177.9° |
| N | C9 | C10 | H7 | 131.3° | 118.4° |
| N | C9 | C10 | H8 | 106.8° | 118.9° |
| C11 | N | C | C1 | 98.5° | 82.9° |
| C11 | N | C | C4 | 77.5° | 97.1° |
| C11 | N | C9 | C10 | 10.4° | 0.4° |
| C11 | N | C9 | C12 | 131.2° | 118.9° |
| N | C11 | N2 | C10 | 5.0° | 0.2° |
| N | C11 | N2 | O | 177.8° | 179.8° |
| N | C11 | N2 | C13 | 170.9° | 179.7° |
| C11 | N | C9 | H6 | 106.0° | 118.4° |
| C | C1 | N1 | H | 180.0° | 179.6° |
| C | C1 | N1 | C2 | 1.6° | 0.3° |
| C1 | C | C4 | C3 | 0.9° | 0.0° |
| C1 | C | C4 | C8 | 177.3° | 180.0° |
| C4 | C | C1 | N1 | 0.9° | 0.1° |
| C | C4 | C3 | C2 | 1.9° | 0.2° |
| C | C4 | C3 | C8 | 178.3° | 180.0° |
| C | C4 | C3 | C5 | 179.4° | 180.0° |
| C | C4 | C8 | C7 | 179.6° | 179.9° |
| C4 | C | C1 | H | 179.1° | 179.7° |
| C | C4 | C8 | H5 | 0.4° | 0.0° |
| C1 | N1 | C2 | C3 | 0.4° | 0.5° |
| C1 | N1 | C2 | H1 | 179.6° | 180.0° |
| N1 | C2 | C3 | H1 | 180.0° | 179.5° |
| N1 | C2 | C3 | C4 | 1.3° | 0.5° |
| N1 | C2 | C3 | C5 | 180.0° | 179.7° |
| C2 | N1 | C1 | H | 178.4° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 179.8° |
| C2 | C3 | C4 | C8 | 176.4° | 179.8° |
| C2 | C3 | C5 | C6 | 177.2° | 179.8° |
| C2 | C3 | C5 | H2 | 2.8° | 0.1° |
| C4 | C3 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C8 | C7 | 1.4° | 0.0° |
| C4 | C3 | C2 | H1 | 178.6° | 180.0° |
| C3 | C4 | C8 | H5 | 178.6° | 180.0° |
| C4 | C3 | C5 | H2 | 178.6° | 180.0° |
| C5 | C3 | C4 | C8 | 2.3° | 0.0° |
| C3 | C5 | C6 | H2 | 180.0° | 179.9° |
| C3 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C3 | C2 | H1 | 0.0° | 0.2° |
| C3 | C5 | C6 | H3 | 179.5° | 180.0° |
| C4 | C8 | C7 | C6 | 0.4° | 0.1° |
| C4 | C8 | C7 | H5 | 180.0° | 180.0° |
| C4 | C8 | C7 | H4 | 179.6° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.4° | 0.0° |
| C5 | C6 | C7 | H4 | 178.6° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C8 | C7 | C6 | H3 | 178.6° | 180.0° |
| C10 | C9 | C12 | H6 | 122.4° | 122.7° |
| C9 | C10 | N2 | H7 | 119.0° | 118.6° |
| C9 | C10 | N2 | H8 | 119.0° | 118.8° |
| C9 | C10 | N2 | C11 | 11.2° | 0.0° |
| C9 | C10 | N2 | C13 | 176.1° | 180.0° |
| C10 | C9 | C12 | N3 | 103.0° | 116.4° |
| C10 | C9 | C12 | H9 | 77.0° | 63.6° |
| C9 | C10 | H7 | H8 | 122.8° | 122.8° |
| C12 | C9 | C10 | N2 | 132.3° | 118.6° |
| C9 | C12 | N3 | H9 | 180.0° | 180.0° |
| C12 | C9 | C10 | H7 | 108.7° | 0.0° |
| C12 | C9 | C10 | H8 | 13.3° | 122.7° |
| C9 | C12 | N3 | H10 | 180.0° | 180.0° |
| C10 | N2 | C11 | C13 | 165.9° | 179.9° |
| C10 | N2 | C11 | O | 177.2° | 180.0° |
| C10 | N2 | C13 | C14 | 65.0° | 64.8° |
| C10 | N2 | C13 | C16 | 42.6° | 32.7° |
| C10 | N2 | C13 | H11 | 170.4° | 163.9° |
| N2 | C10 | H7 | H8 | 122.8° | 122.7° |
| N2 | C10 | C9 | H6 | 104.9° | 118.7° |
| C11 | N2 | C13 | C14 | 98.9° | 115.2° |
| C11 | N2 | C13 | C16 | 153.6° | 147.3° |
| C11 | N2 | C13 | H11 | 25.8° | 16.1° |
| C11 | N2 | C10 | H7 | 130.2° | 118.6° |
| C11 | N2 | C10 | H8 | 107.9° | 118.8° |
| C13 | N2 | C11 | O | 11.3° | 0.1° |
| N2 | C13 | C14 | C16 | 124.3° | 114.5° |
| N2 | C13 | C14 | H11 | 125.1° | 130.9° |
| N2 | C13 | C16 | H11 | 128.2° | 130.8° |
| N2 | C13 | C14 | C15 | 134.7° | 89.1° |
| N2 | C13 | C16 | C15 | 131.7° | 89.1° |
| N2 | C13 | C14 | H12 | 18.5° | 25.4° |
| N2 | C13 | C14 | H13 | 109.0° | 156.4° |
| N2 | C13 | C16 | H15 | 112.1° | 156.3° |
| N2 | C13 | C16 | H16 | 15.4° | 25.4° |
| C13 | N2 | C10 | H7 | 64.9° | 61.3° |
| C13 | N2 | C10 | H8 | 57.0° | 61.3° |
| N3 | C12 | C9 | H6 | 19.4° | 120.9° |
| C14 | C13 | C16 | H11 | 110.6° | 114.6° |
| C13 | C14 | C15 | H12 | 116.2° | 114.5° |
| C13 | C14 | C15 | H13 | 116.3° | 114.5° |
| C14 | C13 | C16 | C15 | 10.4° | 25.4° |
| C13 | C14 | C15 | C17 | 110.1° | 140.0° |
| C13 | C14 | H12 | H13 | 130.0° | 131.3° |
| C13 | C14 | C15 | H14 | 123.5° | 89.2° |
| C14 | C13 | C16 | H15 | 126.7° | 89.1° |
| C14 | C13 | C16 | H16 | 105.8° | 139.9° |
| C13 | C16 | C15 | H15 | 116.2° | 114.6° |
| C13 | C16 | C15 | H16 | 116.2° | 114.5° |
| C13 | C16 | C15 | C17 | 105.6° | 140.0° |
| C16 | C13 | C14 | H12 | 105.8° | 140.0° |
| C16 | C13 | C14 | H13 | 126.7° | 89.1° |
| C13 | C16 | C15 | H14 | 123.5° | 89.1° |
| C13 | C16 | H15 | H16 | 130.0° | 131.3° |
| C14 | C15 | C16 | C17 | 116.1° | 114.6° |
| C14 | C15 | C16 | H14 | 113.1° | 114.6° |
| C14 | C15 | C17 | H14 | 126.1° | 131.2° |
| C14 | C15 | C17 | F | 64.8° | 180.0° |
| C14 | C15 | C17 | F1 | 55.2° | 60.0° |
| C14 | C15 | C17 | F2 | 174.9° | 60.0° |
| C15 | C14 | C13 | H11 | 100.2° | 140.0° |
| C15 | C14 | H12 | H13 | 130.0° | 131.3° |
| C14 | C15 | C16 | H15 | 126.7° | 89.1° |
| C14 | C15 | C16 | H16 | 105.8° | 140.0° |
| C16 | C15 | C17 | H14 | 130.6° | 131.3° |
| C16 | C15 | C17 | F | 38.5° | 82.5° |
| C16 | C15 | C17 | F1 | 158.5° | 157.5° |
| C16 | C15 | C17 | F2 | 81.8° | 37.5° |
| C15 | C16 | C13 | H11 | 100.1° | 140.0° |
| C16 | C15 | C14 | H12 | 105.8° | 140.0° |
| C16 | C15 | C14 | H13 | 126.7° | 89.1° |
| C15 | C16 | H15 | H16 | 130.0° | 131.2° |
| C15 | C17 | F | F1 | 122.8° | 120.0° |
| C15 | C17 | F | F2 | 123.7° | 120.0° |
| C15 | C17 | F1 | F2 | 123.2° | 120.0° |
| C17 | C15 | C14 | H12 | 133.7° | 105.5° |
| C17 | C15 | C14 | H13 | 6.2° | 25.5° |
| C17 | C15 | C16 | H15 | 10.6° | 25.4° |
| C17 | C15 | C16 | H16 | 138.1° | 105.5° |
| F | C17 | F1 | F2 | 113.4° | 120.0° |
| F | C17 | C15 | H14 | 169.1° | 48.8° |
| F1 | C17 | C15 | H14 | 71.0° | 71.2° |
| F2 | C17 | C15 | H14 | 48.8° | 168.8° |
| H9 | C12 | C9 | H6 | 160.6° | 59.1° |
| H9 | C12 | N3 | H10 | 0.0° | 0.0° |
| H11 | C13 | C14 | H12 | 143.6° | 105.5° |
| H11 | C13 | C14 | H13 | 16.1° | 25.5° |
| H11 | C13 | C16 | H15 | 16.1° | 25.5° |
| H11 | C13 | C16 | H16 | 143.6° | 105.5° |
| H12 | C14 | C15 | H14 | 7.2° | 25.3° |
| H13 | C14 | C15 | H14 | 120.3° | 156.3° |
| H14 | C15 | C16 | H15 | 120.3° | 156.3° |
| H14 | C15 | C16 | H16 | 7.3° | 25.4° |
| H7 | C10 | C9 | H6 | 14.1° | 122.6° |
| H8 | C10 | C9 | H6 | 136.0° | 0.0° |
| H5 | C8 | C7 | H4 | 0.4° | 0.0° |
| H4 | C7 | C6 | H3 | 1.4° | 0.0° |
| H3 | C6 | C5 | H2 | 0.5° | 0.0° |
