A1ANF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.72Å | |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.51Å | |
| C6 | O | doub | 1.21Å | 1.21Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| N | C7 | sing | 1.47Å | 1.48Å | |
| N | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C11 | N | sing | 1.49Å | 1.47Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 117.8° | 120.2° |
| CL | C | C5 | 120.2° | 120.1° |
| C | C1 | C2 | 119.3° | 120.2° |
| C1 | C | C5 | 121.9° | 119.8° |
| C | C1 | H | 120.4° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.4° |
| C2 | C1 | H | 120.3° | 120.0° |
| C1 | C2 | H1 | 120.0° | 119.8° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C3 | C2 | H1 | 120.0° | 119.8° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.7° | 119.8° |
| C3 | C4 | H3 | 119.7° | 120.1° |
| C4 | C3 | H2 | 119.8° | 119.9° |
| C4 | C5 | C | 117.6° | 119.6° |
| C4 | C5 | C6 | 118.1° | 120.2° |
| C5 | C4 | H3 | 119.6° | 120.1° |
| C | C5 | C6 | 124.2° | 120.2° |
| C5 | C6 | O | 119.5° | 120.0° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| O | C6 | C7 | 118.9° | 120.0° |
| C6 | C7 | N | 118.6° | 109.5° |
| C6 | C7 | H5 | 107.2° | 109.4° |
| C6 | C7 | H4 | 107.1° | 109.5° |
| C7 | N | C8 | 114.0° | 111.0° |
| C7 | N | C11 | 114.1° | 111.0° |
| N | C7 | H5 | 107.1° | 109.5° |
| N | C7 | H4 | 107.1° | 109.5° |
| N | C8 | C9 | 104.1° | 107.0° |
| C8 | N | C11 | 103.8° | 105.8° |
| N | C8 | H7 | 110.8° | 109.9° |
| N | C8 | H6 | 110.8° | 110.1° |
| C8 | C9 | C10 | 106.0° | 105.2° |
| C9 | C8 | H7 | 110.8° | 110.0° |
| C9 | C8 | H6 | 110.8° | 110.0° |
| C8 | C9 | H9 | 110.3° | 110.3° |
| C8 | C9 | H8 | 110.3° | 110.3° |
| C9 | C10 | C11 | 103.7° | 102.9° |
| C9 | C10 | H10 | 110.9° | 110.8° |
| C9 | C10 | H11 | 110.9° | 110.8° |
| C10 | C9 | H9 | 110.3° | 110.4° |
| C10 | C9 | H8 | 110.3° | 110.3° |
| C10 | C11 | N | 103.5° | 103.2° |
| C11 | C10 | H10 | 110.9° | 110.8° |
| C11 | C10 | H11 | 110.9° | 110.7° |
| C10 | C11 | H13 | 111.0° | 110.7° |
| C10 | C11 | H12 | 111.0° | 110.7° |
| N | C11 | H13 | 111.0° | 110.7° |
| N | C11 | H12 | 110.9° | 110.7° |
| H5 | C7 | H4 | 109.5° | 109.5° |
| H7 | C8 | H6 | 109.5° | 109.9° |
| H10 | C10 | H11 | 109.5° | 110.6° |
| H13 | C11 | H12 | 109.5° | 110.7° |
| H9 | C9 | H8 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C5 | 175.6° | 180.0° |
| CL | C | C1 | C2 | 173.1° | 180.0° |
| CL | C | C5 | C4 | 174.0° | 180.0° |
| CL | C | C5 | C6 | 1.9° | 0.0° |
| CL | C | C1 | H | 6.9° | 0.1° |
| C | C1 | C2 | H | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 1.2° | 0.3° |
| C1 | C | C5 | C4 | 1.5° | 0.0° |
| C1 | C | C5 | C6 | 177.4° | 180.0° |
| C | C1 | C2 | H1 | 178.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.1° | 0.5° |
| C2 | C1 | C | C5 | 2.5° | 0.0° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.1° | 0.5° |
| C2 | C3 | C4 | H3 | 177.9° | 179.7° |
| C3 | C2 | C1 | H | 178.8° | 179.8° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.8° | 0.3° |
| C3 | C4 | C5 | C6 | 175.3° | 179.7° |
| C4 | C3 | C2 | H1 | 178.9° | 179.8° |
| C4 | C5 | C | C6 | 175.9° | 180.0° |
| C4 | C5 | C6 | O | 20.7° | 180.0° |
| C4 | C5 | C6 | C7 | 159.8° | 0.0° |
| C5 | C4 | C3 | H2 | 177.9° | 180.0° |
| C | C5 | C6 | O | 155.1° | 0.0° |
| C | C5 | C6 | C7 | 24.3° | 180.0° |
| C | C5 | C4 | H3 | 179.2° | 180.0° |
| C5 | C | C1 | H | 177.5° | 180.0° |
| C5 | C6 | O | C7 | 179.4° | 180.0° |
| C5 | C6 | C7 | N | 125.1° | 180.0° |
| C6 | C5 | C4 | H3 | 4.7° | 0.0° |
| C5 | C6 | C7 | H5 | 113.6° | 60.0° |
| C5 | C6 | C7 | H4 | 3.8° | 60.0° |
| O | C6 | C7 | N | 54.4° | 0.0° |
| O | C6 | C7 | H5 | 66.9° | 120.0° |
| O | C6 | C7 | H4 | 175.6° | 120.1° |
| C6 | C7 | N | H5 | 121.3° | 119.9° |
| C6 | C7 | N | H4 | 121.3° | 120.0° |
| C6 | C7 | N | C8 | 59.4° | 170.0° |
| C6 | C7 | N | C11 | 59.6° | 72.6° |
| C6 | C7 | H5 | H4 | 115.9° | 119.9° |
| C7 | N | C8 | C11 | 124.7° | 120.5° |
| C7 | N | C8 | C9 | 162.2° | 145.9° |
| C7 | N | C11 | C10 | 169.2° | 159.7° |
| N | C7 | H5 | H4 | 115.9° | 120.1° |
| C7 | N | C8 | H7 | 43.0° | 26.5° |
| C7 | N | C8 | H6 | 78.7° | 94.7° |
| C7 | N | C11 | H13 | 50.1° | 41.3° |
| C7 | N | C11 | H12 | 71.8° | 81.9° |
| N | C8 | C9 | H7 | 119.1° | 119.3° |
| N | C8 | C9 | H6 | 119.1° | 119.5° |
| N | C8 | C9 | C10 | 16.2° | 1.2° |
| C8 | N | C11 | C10 | 44.5° | 39.2° |
| C8 | N | C7 | H5 | 61.9° | 70.1° |
| C8 | N | C7 | H4 | 179.3° | 50.0° |
| N | C8 | H7 | H6 | 122.4° | 121.3° |
| C8 | N | C11 | H13 | 74.5° | 79.2° |
| C8 | N | C11 | H12 | 163.6° | 157.6° |
| N | C8 | C9 | H9 | 135.6° | 120.2° |
| N | C8 | C9 | H8 | 103.2° | 117.7° |
| C8 | C9 | C10 | H9 | 119.4° | 118.9° |
| C8 | C9 | C10 | H8 | 119.4° | 118.9° |
| C8 | C9 | C10 | C11 | 10.3° | 22.0° |
| C9 | C8 | N | C11 | 37.4° | 25.3° |
| C9 | C8 | H7 | H6 | 122.5° | 121.2° |
| C8 | C9 | C10 | H10 | 129.3° | 96.5° |
| C8 | C9 | C10 | H11 | 108.8° | 140.4° |
| C8 | C9 | H9 | H8 | 121.6° | 122.0° |
| C9 | C10 | C11 | H10 | 119.1° | 118.4° |
| C9 | C10 | C11 | H11 | 119.1° | 118.5° |
| C9 | C10 | C11 | N | 33.3° | 37.4° |
| C10 | C9 | C8 | H7 | 102.9° | 118.1° |
| C10 | C9 | C8 | H6 | 135.4° | 120.7° |
| C9 | C10 | H10 | H11 | 122.7° | 123.3° |
| C9 | C10 | C11 | H13 | 85.8° | 81.0° |
| C9 | C10 | C11 | H12 | 152.3° | 155.9° |
| C10 | C9 | H9 | H8 | 121.6° | 122.2° |
| C10 | C11 | N | H13 | 119.0° | 118.4° |
| C10 | C11 | N | H12 | 119.1° | 118.4° |
| C11 | C10 | H10 | H11 | 122.7° | 123.1° |
| C10 | C11 | H13 | H12 | 122.8° | 123.1° |
| C11 | C10 | C9 | H9 | 109.2° | 97.0° |
| C11 | C10 | C9 | H8 | 129.7° | 140.9° |
| C11 | N | C7 | H5 | 179.1° | 47.4° |
| C11 | N | C7 | H4 | 61.7° | 167.4° |
| C11 | N | C8 | H7 | 81.7° | 94.1° |
| C11 | N | C8 | H6 | 156.6° | 144.8° |
| N | C11 | C10 | H10 | 152.3° | 81.0° |
| N | C11 | C10 | H11 | 85.8° | 155.9° |
| N | C11 | H13 | H12 | 122.8° | 123.1° |
| H3 | C4 | C3 | H2 | 2.1° | 0.3° |
| H7 | C8 | C9 | H9 | 16.5° | 0.9° |
| H7 | C8 | C9 | H8 | 137.7° | 123.0° |
| H6 | C8 | C9 | H9 | 105.2° | 120.3° |
| H6 | C8 | C9 | H8 | 15.9° | 1.8° |
| H10 | C10 | C11 | H13 | 33.3° | 160.6° |
| H10 | C10 | C11 | H12 | 88.7° | 37.4° |
| H10 | C10 | C9 | H9 | 9.9° | 144.6° |
| H10 | C10 | C9 | H8 | 111.2° | 22.4° |
| H11 | C10 | C11 | H13 | 155.1° | 37.5° |
| H11 | C10 | C11 | H12 | 33.2° | 85.6° |
| H11 | C10 | C9 | H9 | 131.8° | 21.4° |
| H11 | C10 | C9 | H8 | 10.7° | 100.7° |
| H | C1 | C2 | H1 | 1.1° | 0.1° |
| H1 | C2 | C3 | H2 | 1.1° | 0.3° |
