A1AJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | S | sing | 1.76Å | 1.72Å | Aromatic |
| S | C6 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.52Å | 1.51Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.4° | 109.5° |
| C | C1 | N1 | 115.1° | 109.5° |
| C | C1 | H3 | 106.1° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | N | 111.7° | 109.5° |
| C2 | C1 | N1 | 112.9° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C2 | C1 | H3 | 106.0° | 109.5° |
| C2 | N | H6 | 109.5° | 111.0° |
| C2 | N | H17 | 109.4° | 111.0° |
| N | C2 | H4 | 108.9° | 109.5° |
| N | C2 | H5 | 108.9° | 109.4° |
| C1 | N1 | C3 | 123.9° | 111.0° |
| C1 | N1 | C9 | 117.2° | 111.0° |
| N1 | C1 | H3 | 106.6° | 109.4° |
| N1 | C3 | C4 | 111.1° | 109.1° |
| C3 | N1 | C9 | 110.5° | 111.3° |
| N1 | C3 | H9 | 109.1° | 109.5° |
| N1 | C3 | H8 | 109.1° | 109.5° |
| C3 | C4 | C5 | 108.4° | 108.1° |
| C3 | C4 | H11 | 109.8° | 109.7° |
| C3 | C4 | H10 | 109.7° | 109.8° |
| C4 | C3 | H9 | 109.1° | 109.6° |
| C4 | C3 | H8 | 109.1° | 109.5° |
| C4 | C5 | S | 124.3° | 126.0° |
| C4 | C5 | C8 | 124.6° | 123.9° |
| C5 | C4 | H11 | 109.7° | 109.8° |
| C5 | C4 | H10 | 109.8° | 109.8° |
| C5 | S | C6 | 91.8° | 91.0° |
| S | C5 | C8 | 111.1° | 110.1° |
| S | C6 | C7 | 111.9° | 109.6° |
| S | C6 | H12 | 124.1° | 125.2° |
| C6 | C7 | C8 | 112.5° | 115.6° |
| C7 | C6 | H12 | 124.0° | 125.2° |
| C6 | C7 | H13 | 123.8° | 122.1° |
| C7 | C8 | C5 | 112.7° | 113.7° |
| C7 | C8 | C9 | 125.7° | 124.2° |
| C8 | C7 | H13 | 123.7° | 122.2° |
| C5 | C8 | C9 | 121.6° | 122.1° |
| C8 | C9 | N1 | 109.4° | 108.6° |
| C8 | C9 | H15 | 109.5° | 109.6° |
| C8 | C9 | H14 | 109.5° | 109.6° |
| N1 | C9 | H15 | 109.5° | 109.6° |
| N1 | C9 | H14 | 109.5° | 109.6° |
| H11 | C4 | H10 | 109.5° | 109.7° |
| H6 | N | H17 | 109.5° | 111.0° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H15 | C9 | H14 | 109.5° | 109.8° |
| H9 | C3 | H8 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N1 | 129.6° | 120.0° |
| C | C1 | C2 | H3 | 114.1° | 120.0° |
| C | C1 | C2 | N | 169.8° | 174.8° |
| C | C1 | N1 | H3 | 117.4° | 120.0° |
| C | C1 | N1 | C3 | 94.4° | 51.0° |
| C | C1 | N1 | C9 | 50.6° | 73.3° |
| C | C1 | C2 | H4 | 49.4° | 54.8° |
| C | C1 | C2 | H5 | 69.9° | 65.2° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | N | H4 | 120.3° | 120.0° |
| C1 | C2 | N | H5 | 120.4° | 120.0° |
| C2 | C1 | N1 | H3 | 116.0° | 120.0° |
| C2 | C1 | N1 | C3 | 32.2° | 69.1° |
| C2 | C1 | N1 | C9 | 177.3° | 166.6° |
| C1 | C2 | N | H6 | 180.0° | 56.0° |
| C1 | C2 | N | H17 | 60.0° | 180.0° |
| C1 | C2 | H4 | H5 | 119.0° | 120.0° |
| C2 | C1 | C | H | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| N | C2 | C1 | N1 | 60.6° | 54.8° |
| C2 | N | H6 | H17 | 120.0° | 124.0° |
| N | C2 | H4 | H5 | 119.0° | 120.0° |
| N | C2 | C1 | H3 | 55.7° | 65.1° |
| C1 | N1 | C3 | C9 | 147.0° | 124.2° |
| C1 | N1 | C3 | C4 | 143.2° | 164.0° |
| C1 | N1 | C9 | C8 | 158.5° | 176.8° |
| N1 | C1 | C2 | H4 | 179.0° | 65.2° |
| N1 | C1 | C2 | H5 | 59.7° | 174.8° |
| N1 | C1 | C | H | 51.6° | 180.0° |
| N1 | C1 | C | H2 | 68.4° | 60.0° |
| N1 | C1 | C | H1 | 171.6° | 60.0° |
| C1 | N1 | C9 | H15 | 38.6° | 57.1° |
| C1 | N1 | C9 | H14 | 81.5° | 63.5° |
| C1 | N1 | C3 | H9 | 22.9° | 44.0° |
| C1 | N1 | C3 | H8 | 96.6° | 76.2° |
| N1 | C3 | C4 | H9 | 120.2° | 119.9° |
| N1 | C3 | C4 | H8 | 120.2° | 119.8° |
| N1 | C3 | C4 | C5 | 44.8° | 48.8° |
| C3 | N1 | C9 | C8 | 52.0° | 52.7° |
| N1 | C3 | C4 | H11 | 75.0° | 168.5° |
| N1 | C3 | C4 | H10 | 164.7° | 71.0° |
| C3 | N1 | C1 | H3 | 148.2° | 171.0° |
| C3 | N1 | C9 | H15 | 171.9° | 67.1° |
| C3 | N1 | C9 | H14 | 68.0° | 172.4° |
| N1 | C3 | H9 | H8 | 119.3° | 120.1° |
| C3 | C4 | C5 | H11 | 119.8° | 119.7° |
| C3 | C4 | C5 | H10 | 119.8° | 119.7° |
| C3 | C4 | C5 | S | 169.9° | 164.5° |
| C3 | C4 | C5 | C8 | 9.0° | 15.5° |
| C4 | C3 | N1 | C9 | 69.8° | 71.9° |
| C3 | C4 | H11 | H10 | 120.5° | 120.6° |
| C4 | C3 | H9 | H8 | 119.3° | 120.2° |
| C4 | C5 | S | C8 | 179.0° | 180.0° |
| C4 | C5 | S | C6 | 178.0° | 179.9° |
| C4 | C5 | C8 | C7 | 177.7° | 179.9° |
| C4 | C5 | C8 | C9 | 5.3° | 0.1° |
| C5 | C4 | H11 | H10 | 120.5° | 120.7° |
| C5 | C4 | C3 | H9 | 165.1° | 168.7° |
| C5 | C4 | C3 | H8 | 75.4° | 71.0° |
| C5 | S | C6 | C7 | 0.5° | 0.0° |
| S | C5 | C8 | C7 | 1.2° | 0.0° |
| S | C5 | C8 | C9 | 175.7° | 179.9° |
| S | C5 | C4 | H11 | 70.3° | 44.9° |
| S | C5 | C4 | H10 | 50.0° | 75.8° |
| C5 | S | C6 | H12 | 179.5° | 180.0° |
| S | C6 | C7 | H12 | 180.0° | 180.0° |
| S | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | S | C5 | C8 | 1.0° | 0.0° |
| S | C6 | C7 | H13 | 179.9° | 180.0° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C6 | C7 | C8 | C5 | 0.9° | 0.0° |
| C6 | C7 | C8 | C9 | 175.9° | 179.9° |
| C7 | C8 | C5 | C9 | 176.9° | 179.9° |
| C7 | C8 | C9 | N1 | 160.6° | 162.5° |
| C8 | C7 | C6 | H12 | 179.9° | 180.0° |
| C7 | C8 | C9 | H15 | 40.6° | 77.7° |
| C7 | C8 | C9 | H14 | 79.4° | 42.8° |
| C5 | C8 | C9 | N1 | 15.9° | 17.4° |
| C8 | C5 | C4 | H11 | 110.9° | 135.1° |
| C8 | C5 | C4 | H10 | 128.8° | 104.3° |
| C5 | C8 | C7 | H13 | 179.2° | 180.0° |
| C5 | C8 | C9 | H15 | 135.9° | 102.4° |
| C5 | C8 | C9 | H14 | 104.1° | 137.1° |
| C8 | C9 | N1 | H15 | 120.0° | 119.8° |
| C8 | C9 | N1 | H14 | 120.0° | 119.7° |
| C9 | C8 | C7 | H13 | 4.0° | 0.1° |
| C8 | C9 | H15 | H14 | 120.0° | 120.4° |
| C9 | N1 | C1 | H3 | 66.8° | 46.6° |
| N1 | C9 | H15 | H14 | 120.0° | 120.4° |
| C9 | N1 | C3 | H9 | 170.0° | 168.2° |
| C9 | N1 | C3 | H8 | 50.4° | 48.0° |
| H11 | C4 | C3 | H9 | 45.3° | 71.6° |
| H11 | C4 | C3 | H8 | 164.8° | 48.6° |
| H10 | C4 | C3 | H9 | 75.1° | 49.0° |
| H10 | C4 | C3 | H8 | 44.4° | 169.2° |
| H12 | C6 | C7 | H13 | 0.0° | 0.0° |
| H6 | N | C2 | H4 | 59.7° | 176.1° |
| H6 | N | C2 | H5 | 59.7° | 63.9° |
| H17 | N | C2 | H4 | 179.7° | 59.9° |
| H17 | N | C2 | H5 | 60.4° | 60.0° |
| H4 | C2 | C1 | H3 | 64.6° | 174.8° |
| H5 | C2 | C1 | H3 | 176.1° | 54.8° |
| H3 | C1 | C | H | 66.1° | 60.0° |
| H3 | C1 | C | H2 | 173.9° | 60.0° |
| H3 | C1 | C | H1 | 53.9° | 180.0° |
| H | C | H2 | H1 | 120.0° | 119.9° |
