BEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S2 | sing | 1.66Å | 1.63Å | |
| C6 | N5 | doub | 1.30Å | 1.28Å | |
| C6 | N7 | sing | 1.36Å | 1.38Å | |
| C6 | S10 | sing | 1.77Å | 1.76Å | |
| C8 | N7 | sing | 1.45Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| S2 | O3 | doub | 1.42Å | 1.42Å | |
| S2 | O4 | doub | 1.42Å | 1.46Å | |
| S2 | N5 | sing | 1.66Å | 1.65Å | |
| C9 | S10 | sing | 1.82Å | 1.80Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S2 | O3 | 108.1° | 106.4° |
| N1 | S2 | O4 | 110.0° | 106.4° |
| N1 | S2 | N5 | 105.1° | 107.2° |
| S2 | N1 | HN1 | 109.5° | 120.0° |
| S2 | N1 | HN1A | 109.5° | 120.0° |
| N5 | C6 | N7 | 122.1° | 125.4° |
| N5 | C6 | S10 | 128.5° | 125.3° |
| C6 | N5 | S2 | 125.2° | 120.0° |
| N7 | C6 | S10 | 108.9° | 109.3° |
| C6 | N7 | C8 | 116.7° | 118.1° |
| C6 | N7 | HN7 | 121.6° | 120.9° |
| C6 | S10 | C9 | 92.5° | 96.2° |
| N7 | C8 | C9 | 107.3° | 112.0° |
| N7 | C8 | H8 | 110.2° | 109.0° |
| N7 | C8 | H8A | 110.2° | 109.0° |
| C8 | N7 | HN7 | 121.6° | 121.0° |
| C8 | C9 | S10 | 104.2° | 104.4° |
| C9 | C8 | H8 | 110.2° | 109.1° |
| C9 | C8 | H8A | 110.2° | 108.9° |
| C8 | C9 | H9 | 111.2° | 110.4° |
| C8 | C9 | H9A | 111.3° | 110.4° |
| O3 | S2 | O4 | 115.7° | 123.2° |
| O3 | S2 | N5 | 114.0° | 106.4° |
| O4 | S2 | N5 | 103.4° | 106.4° |
| S10 | C9 | H9 | 111.3° | 110.5° |
| S10 | C9 | H9A | 111.2° | 110.4° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
| H8 | C8 | H8A | 108.7° | 108.9° |
| H9 | C9 | H9A | 107.7° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S2 | N5 | C6 | 131.4° | 180.0° |
| N1 | S2 | O3 | O4 | 123.9° | 123.0° |
| N1 | S2 | O3 | N5 | 116.4° | 114.1° |
| N1 | S2 | O4 | N5 | 111.8° | 114.1° |
| S2 | N1 | HN1 | HN1A | 120.0° | 179.7° |
| N5 | C6 | N7 | S10 | 172.3° | 179.7° |
| N5 | C6 | N7 | C8 | 171.3° | 179.9° |
| C6 | N5 | S2 | O3 | 13.2° | 66.5° |
| C6 | N5 | S2 | O4 | 113.2° | 66.4° |
| N5 | C6 | S10 | C9 | 171.6° | 179.9° |
| N5 | C6 | N7 | HN7 | 8.7° | 0.1° |
| C6 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 22.5° | 0.1° |
| N7 | C6 | N5 | S2 | 177.4° | 180.0° |
| N7 | C6 | S10 | C9 | 16.8° | 0.3° |
| C6 | N7 | C8 | H8 | 142.6° | 120.6° |
| C6 | N7 | C8 | H8A | 97.4° | 120.7° |
| S10 | C6 | N7 | C8 | 0.9° | 0.3° |
| C6 | S10 | C9 | C8 | 28.1° | 0.2° |
| S10 | C6 | N5 | S2 | 6.8° | 0.4° |
| S10 | C6 | N7 | HN7 | 179.1° | 179.8° |
| C6 | S10 | C9 | H9 | 91.9° | 118.6° |
| C6 | S10 | C9 | H9A | 148.1° | 118.9° |
| N7 | C8 | C9 | H8 | 120.0° | 120.7° |
| N7 | C8 | C9 | H8A | 120.0° | 120.6° |
| N7 | C8 | C9 | S10 | 32.2° | 0.1° |
| N7 | C8 | H8 | H8A | 120.9° | 118.8° |
| N7 | C8 | C9 | H9 | 87.8° | 118.7° |
| N7 | C8 | C9 | H9A | 152.2° | 118.7° |
| C8 | C9 | S10 | H9 | 120.0° | 118.7° |
| C8 | C9 | S10 | H9A | 120.0° | 118.7° |
| C9 | C8 | H8 | H8A | 120.9° | 118.7° |
| C9 | C8 | N7 | HN7 | 157.5° | 179.9° |
| C8 | C9 | H9 | H9A | 122.2° | 122.5° |
| O3 | S2 | O4 | N5 | 125.4° | 122.9° |
| O3 | S2 | N1 | HN1 | 180.0° | 6.5° |
| O3 | S2 | N1 | HN1A | 60.0° | 173.3° |
| O4 | S2 | N1 | HN1 | 52.8° | 126.5° |
| O4 | S2 | N1 | HN1A | 67.2° | 53.8° |
| N5 | S2 | N1 | HN1 | 58.0° | 120.0° |
| N5 | S2 | N1 | HN1A | 178.0° | 59.7° |
| S10 | C9 | C8 | H8 | 152.2° | 120.7° |
| S10 | C9 | C8 | H8A | 87.8° | 120.5° |
| S10 | C9 | H9 | H9A | 122.1° | 122.5° |
| H8 | C8 | N7 | HN7 | 37.5° | 59.4° |
| H8 | C8 | C9 | H9 | 32.3° | 2.0° |
| H8 | C8 | C9 | H9A | 87.8° | 120.6° |
| H8A | C8 | N7 | HN7 | 82.5° | 59.4° |
| H8A | C8 | C9 | H9 | 152.2° | 120.7° |
| H8A | C8 | C9 | H9A | 32.2° | 1.9° |
