A1DN6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | F1 | sing | 1.40Å | 1.33Å | |
| C2 | F2 | sing | 1.40Å | 1.33Å | |
| C2 | F3 | sing | 1.40Å | 1.33Å | |
| S1 | N2 | sing | 1.66Å | 1.64Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | H8 | sing | 1.01Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.3° | 123.1° |
| O1 | S1 | N1 | 106.6° | 106.4° |
| O1 | S1 | N2 | 107.2° | 106.4° |
| O2 | S1 | N1 | 107.8° | 106.4° |
| O2 | S1 | N2 | 107.4° | 106.4° |
| S1 | N1 | C1 | 119.3° | 120.0° |
| N1 | S1 | N2 | 108.1° | 107.2° |
| S1 | N1 | H1 | 107.0° | 120.0° |
| N1 | C1 | C2 | 111.7° | 109.5° |
| C1 | N1 | H1 | 106.9° | 120.0° |
| N1 | C1 | H2 | 108.9° | 109.4° |
| N1 | C1 | H3 | 108.9° | 109.5° |
| C1 | C2 | F1 | 111.3° | 109.5° |
| C1 | C2 | F2 | 111.7° | 109.4° |
| C1 | C2 | F3 | 112.7° | 109.5° |
| C2 | C1 | H2 | 108.9° | 109.4° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| F1 | C2 | F2 | 106.8° | 109.5° |
| F1 | C2 | F3 | 106.7° | 109.5° |
| F2 | C2 | F3 | 107.3° | 109.5° |
| S1 | N2 | C3 | 117.7° | 120.9° |
| S1 | N2 | C6 | 116.9° | 120.9° |
| N2 | C3 | C4 | 110.4° | 108.6° |
| C3 | N2 | C6 | 113.5° | 118.2° |
| N2 | C3 | H4 | 109.2° | 109.6° |
| N2 | C3 | H5 | 109.2° | 109.7° |
| C3 | C4 | N3 | 111.6° | 109.3° |
| C4 | C3 | H4 | 109.3° | 109.6° |
| C4 | C3 | H5 | 109.2° | 109.6° |
| C3 | C4 | H6 | 109.0° | 109.6° |
| C3 | C4 | H7 | 108.9° | 109.5° |
| C4 | N3 | C5 | 112.0° | 111.3° |
| N3 | C4 | H6 | 108.9° | 109.5° |
| N3 | C4 | H7 | 108.9° | 109.5° |
| C4 | N3 | H8 | 108.9° | 111.0° |
| N3 | C5 | C6 | 112.1° | 109.4° |
| C5 | N3 | H8 | 108.8° | 111.0° |
| N3 | C5 | H10 | 108.8° | 109.5° |
| N3 | C5 | H9 | 108.8° | 109.5° |
| C5 | C6 | N2 | 110.8° | 108.8° |
| C6 | C5 | H10 | 108.8° | 109.6° |
| C6 | C5 | H9 | 108.8° | 109.4° |
| C5 | C6 | H11 | 109.2° | 109.5° |
| C5 | C6 | H12 | 109.1° | 109.5° |
| N2 | C6 | H11 | 109.1° | 109.6° |
| N2 | C6 | H12 | 109.1° | 109.7° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 121.7° | 122.9° |
| O1 | S1 | O2 | N2 | 122.0° | 123.0° |
| O1 | S1 | N1 | N2 | 114.9° | 113.6° |
| O1 | S1 | N1 | C1 | 95.1° | 178.6° |
| O1 | S1 | N2 | C3 | 152.9° | 23.5° |
| O1 | S1 | N2 | C6 | 66.5° | 156.2° |
| O1 | S1 | N1 | H1 | 26.3° | 1.4° |
| O2 | S1 | N1 | N2 | 115.8° | 113.5° |
| O2 | S1 | N1 | C1 | 34.1° | 48.5° |
| O2 | S1 | N2 | C3 | 23.6° | 156.4° |
| O2 | S1 | N2 | C6 | 164.2° | 23.2° |
| O2 | S1 | N1 | H1 | 155.5° | 131.5° |
| S1 | N1 | C1 | H1 | 121.4° | 180.0° |
| S1 | N1 | C1 | C2 | 104.4° | 165.0° |
| N1 | S1 | N2 | C3 | 92.5° | 90.0° |
| N1 | S1 | N2 | C6 | 48.1° | 90.3° |
| S1 | N1 | C1 | H2 | 135.2° | 75.0° |
| S1 | N1 | C1 | H3 | 15.9° | 45.0° |
| N1 | C1 | C2 | H2 | 120.3° | 119.9° |
| N1 | C1 | C2 | H3 | 120.4° | 120.0° |
| N1 | C1 | C2 | F1 | 169.1° | 60.0° |
| N1 | C1 | C2 | F2 | 49.8° | 180.0° |
| N1 | C1 | C2 | F3 | 71.0° | 60.1° |
| C1 | N1 | S1 | N2 | 150.0° | 65.0° |
| N1 | C1 | H2 | H3 | 119.0° | 120.0° |
| C1 | C2 | F1 | F2 | 122.2° | 120.0° |
| C1 | C2 | F1 | F3 | 123.3° | 120.0° |
| C1 | C2 | F2 | F3 | 124.0° | 120.0° |
| C2 | C1 | N1 | H1 | 17.0° | 14.9° |
| C2 | C1 | H2 | H3 | 119.0° | 120.1° |
| F1 | C2 | F2 | F3 | 114.1° | 120.0° |
| F1 | C2 | C1 | H2 | 70.6° | 60.0° |
| F1 | C2 | C1 | H3 | 48.7° | 180.0° |
| F2 | C2 | C1 | H2 | 170.2° | 60.1° |
| F2 | C2 | C1 | H3 | 70.5° | 60.0° |
| F3 | C2 | C1 | H2 | 49.3° | 180.0° |
| F3 | C2 | C1 | H3 | 168.6° | 60.0° |
| S1 | N2 | C3 | C6 | 141.9° | 179.7° |
| S1 | N2 | C3 | C4 | 136.0° | 128.8° |
| S1 | N2 | C6 | C5 | 168.6° | 128.8° |
| N2 | S1 | N1 | H1 | 88.6° | 115.0° |
| S1 | N2 | C3 | H4 | 103.8° | 111.5° |
| S1 | N2 | C3 | H5 | 15.9° | 9.0° |
| S1 | N2 | C6 | H11 | 48.3° | 9.1° |
| S1 | N2 | C6 | H12 | 71.2° | 111.4° |
| N2 | C3 | C4 | H4 | 120.1° | 119.7° |
| N2 | C3 | C4 | H5 | 120.1° | 119.8° |
| N2 | C3 | C4 | N3 | 57.9° | 53.8° |
| C3 | N2 | C6 | C5 | 49.2° | 50.8° |
| N2 | C3 | H4 | H5 | 119.6° | 120.5° |
| N2 | C3 | C4 | H6 | 178.2° | 173.7° |
| N2 | C3 | C4 | H7 | 62.4° | 66.1° |
| C3 | N2 | C6 | H11 | 169.4° | 170.6° |
| C3 | N2 | C6 | H12 | 71.0° | 68.9° |
| C3 | C4 | N3 | H6 | 120.3° | 120.0° |
| C3 | C4 | N3 | H7 | 120.3° | 120.0° |
| C3 | C4 | N3 | C5 | 51.2° | 63.1° |
| C4 | C3 | N2 | C6 | 5.9° | 50.9° |
| C4 | C3 | H4 | H5 | 119.6° | 120.4° |
| C3 | C4 | H6 | H7 | 119.1° | 120.1° |
| C3 | C4 | N3 | H8 | 69.1° | 61.1° |
| C4 | N3 | C5 | H8 | 120.4° | 124.1° |
| C4 | N3 | C5 | C6 | 5.0° | 63.0° |
| N3 | C4 | C3 | H4 | 62.3° | 65.9° |
| N3 | C4 | C3 | H5 | 178.0° | 173.6° |
| N3 | C4 | H6 | H7 | 119.0° | 120.0° |
| C4 | N3 | C5 | H10 | 115.4° | 176.9° |
| C4 | N3 | C5 | H9 | 125.4° | 56.9° |
| N3 | C5 | C6 | H10 | 120.4° | 120.0° |
| N3 | C5 | C6 | H9 | 120.4° | 119.9° |
| N3 | C5 | C6 | N2 | 56.0° | 53.6° |
| C5 | N3 | C4 | H6 | 171.6° | 176.9° |
| C5 | N3 | C4 | H7 | 69.1° | 56.9° |
| N3 | C5 | H10 | H9 | 118.8° | 120.0° |
| N3 | C5 | C6 | H11 | 176.3° | 173.4° |
| N3 | C5 | C6 | H12 | 64.2° | 66.2° |
| C5 | C6 | N2 | H11 | 120.2° | 119.7° |
| C5 | C6 | N2 | H12 | 120.2° | 119.7° |
| C6 | C5 | N3 | H8 | 125.4° | 61.2° |
| C6 | C5 | H10 | H9 | 118.8° | 120.0° |
| C5 | C6 | H11 | H12 | 119.4° | 120.2° |
| C6 | N2 | C3 | H4 | 114.3° | 68.8° |
| C6 | N2 | C3 | H5 | 126.0° | 170.7° |
| N2 | C6 | C5 | H10 | 64.3° | 173.6° |
| N2 | C6 | C5 | H9 | 176.4° | 66.3° |
| N2 | C6 | H11 | H12 | 119.4° | 120.5° |
| H1 | N1 | C1 | H2 | 103.4° | 105.0° |
| H1 | N1 | C1 | H3 | 137.3° | 135.0° |
| H4 | C3 | C4 | H6 | 58.0° | 54.0° |
| H4 | C3 | C4 | H7 | 177.4° | 174.1° |
| H5 | C3 | C4 | H6 | 61.7° | 66.5° |
| H5 | C3 | C4 | H7 | 57.7° | 53.7° |
| H6 | C4 | N3 | H8 | 51.2° | 58.9° |
| H7 | C4 | N3 | H8 | 170.5° | 179.0° |
| H8 | N3 | C5 | H10 | 5.0° | 58.9° |
| H8 | N3 | C5 | H9 | 114.2° | 179.0° |
| H10 | C5 | C6 | H11 | 55.9° | 66.6° |
| H10 | C5 | C6 | H12 | 175.5° | 53.8° |
| H9 | C5 | C6 | H11 | 63.3° | 53.5° |
| H9 | C5 | C6 | H12 | 56.2° | 173.8° |
