A5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C | N1 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N1 | N | sing | 1.40Å | 1.34Å | |
| C3 | N | doub | 1.29Å | 1.28Å | |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| S | C4 | sing | 1.76Å | 1.71Å | Aromatic |
| S | C7 | sing | 1.76Å | 1.70Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.5° | 120.1° |
| O | C | N1 | 121.0° | 120.2° |
| C | C1 | C2 | 113.5° | 109.2° |
| C1 | C | N1 | 119.5° | 119.6° |
| C | C1 | H5 | 108.5° | 109.5° |
| C | C1 | H8 | 108.4° | 109.5° |
| C1 | C2 | C3 | 115.1° | 109.7° |
| C1 | C2 | H4 | 108.1° | 109.4° |
| C2 | C1 | H5 | 108.5° | 109.6° |
| C1 | C2 | H7 | 108.0° | 109.4° |
| C2 | C1 | H8 | 108.5° | 109.6° |
| C | N1 | N | 127.5° | 120.6° |
| C | N1 | H6 | 116.3° | 119.8° |
| C2 | C3 | N | 125.7° | 121.2° |
| C2 | C3 | C4 | 115.9° | 119.4° |
| C3 | C2 | H4 | 108.0° | 109.5° |
| C3 | C2 | H7 | 108.1° | 109.4° |
| N1 | N | C3 | 118.5° | 121.5° |
| N | N1 | H6 | 116.3° | 119.7° |
| N | C3 | C4 | 118.4° | 119.4° |
| C3 | C4 | S | 122.3° | 125.3° |
| C3 | C4 | C5 | 129.2° | 125.3° |
| C4 | S | C7 | 95.4° | 91.0° |
| S | C4 | C5 | 108.5° | 109.4° |
| S | C7 | C6 | 109.0° | 110.0° |
| S | C7 | H1 | 125.5° | 125.0° |
| C4 | C5 | C6 | 112.8° | 114.4° |
| C4 | C5 | H2 | 123.6° | 122.8° |
| C7 | C6 | C5 | 114.3° | 115.2° |
| C6 | C7 | H1 | 125.5° | 125.0° |
| C7 | C6 | H3 | 122.8° | 122.4° |
| C6 | C5 | H2 | 123.6° | 122.8° |
| C5 | C6 | H3 | 122.9° | 122.4° |
| H4 | C2 | H7 | 109.4° | 109.4° |
| H5 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | N1 | 179.3° | 180.0° |
| O | C | C1 | C2 | 177.7° | 144.5° |
| O | C | N1 | N | 177.6° | 175.8° |
| O | C | C1 | H5 | 61.7° | 24.5° |
| O | C | N1 | H6 | 2.4° | 4.2° |
| O | C | C1 | H8 | 57.1° | 95.6° |
| C | C1 | C2 | H5 | 120.6° | 119.9° |
| C | C1 | C2 | H8 | 120.6° | 119.9° |
| C | C1 | C2 | C3 | 3.2° | 47.1° |
| C1 | C | N1 | N | 1.7° | 4.2° |
| C | C1 | C2 | H4 | 124.1° | 73.0° |
| C | C1 | H5 | H8 | 118.1° | 120.1° |
| C1 | C | N1 | H6 | 178.3° | 175.7° |
| C | C1 | C2 | H7 | 117.6° | 167.2° |
| C2 | C1 | C | N1 | 3.0° | 35.6° |
| C1 | C2 | C3 | H4 | 120.9° | 120.1° |
| C1 | C2 | C3 | H7 | 120.9° | 120.0° |
| C1 | C2 | C3 | N | 0.9° | 33.3° |
| C1 | C2 | C3 | C4 | 177.6° | 146.4° |
| C1 | C2 | H4 | H7 | 117.4° | 119.8° |
| C2 | C1 | H5 | H8 | 118.2° | 120.2° |
| C | N1 | N | H6 | 180.0° | 180.0° |
| C | N1 | N | C3 | 6.1° | 15.2° |
| N1 | C | C1 | H5 | 117.6° | 155.6° |
| N1 | C | C1 | H8 | 123.6° | 84.3° |
| C2 | C3 | N | N1 | 5.5° | 1.3° |
| C2 | C3 | N | C4 | 178.4° | 179.7° |
| C2 | C3 | C4 | S | 0.9° | 0.2° |
| C2 | C3 | C4 | C5 | 179.0° | 179.7° |
| C3 | C2 | H4 | H7 | 117.4° | 119.9° |
| C3 | C2 | C1 | H5 | 117.4° | 167.0° |
| C3 | C2 | C1 | H8 | 123.8° | 72.8° |
| N1 | N | C3 | C4 | 172.9° | 178.5° |
| N | C3 | C4 | S | 177.7° | 179.5° |
| N | C3 | C4 | C5 | 0.4° | 0.0° |
| N | C3 | C2 | H4 | 120.0° | 86.7° |
| C3 | N | N1 | H6 | 173.9° | 164.8° |
| N | C3 | C2 | H7 | 121.8° | 153.4° |
| C3 | C4 | S | C5 | 178.5° | 179.6° |
| C3 | C4 | S | C7 | 178.9° | 179.8° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C5 | H2 | 1.2° | 0.0° |
| C4 | C3 | C2 | H4 | 61.6° | 93.5° |
| C4 | C3 | C2 | H7 | 56.7° | 26.3° |
| C4 | S | C7 | C6 | 0.2° | 0.0° |
| S | C4 | C5 | C6 | 0.5° | 0.4° |
| C4 | S | C7 | H1 | 179.8° | 179.7° |
| S | C4 | C5 | H2 | 179.5° | 179.5° |
| C7 | S | C4 | C5 | 0.4° | 0.3° |
| S | C7 | C6 | H1 | 180.0° | 179.7° |
| S | C7 | C6 | C5 | 0.0° | 0.2° |
| S | C7 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.4° | 0.4° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.6° | 179.6° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 179.5° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| H1 | C7 | C6 | H3 | 0.0° | 0.1° |
| H2 | C5 | C6 | H3 | 0.4° | 0.5° |
| H4 | C2 | C1 | H5 | 3.5° | 46.9° |
| H4 | C2 | C1 | H8 | 115.3° | 167.1° |
| H5 | C1 | C2 | H7 | 121.8° | 72.9° |
| H7 | C2 | C1 | H8 | 2.9° | 47.2° |
