XBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.77Å | 1.68Å | |
| S1 | C5 | sing | 1.82Å | 1.76Å | |
| C2 | N3 | doub | 1.27Å | 1.26Å | |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| N3 | C4 | sing | 1.45Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 95.6° | 95.6° |
| S1 | C2 | N3 | 111.1° | 110.1° |
| S1 | C2 | C6 | 126.2° | 124.9° |
| S1 | C5 | C4 | 106.6° | 103.1° |
| S1 | C5 | H5 | 110.5° | 110.7° |
| S1 | C5 | H13 | 110.5° | 110.7° |
| N3 | C2 | C6 | 122.7° | 125.0° |
| C2 | N3 | C4 | 120.2° | 120.1° |
| C2 | C6 | C7 | 112.3° | 109.4° |
| C2 | C6 | C9 | 112.7° | 109.4° |
| C2 | C6 | H6 | 104.8° | 109.5° |
| N3 | C4 | C5 | 106.4° | 111.1° |
| N3 | C4 | H4 | 110.5° | 109.2° |
| N3 | C4 | H12 | 110.5° | 109.2° |
| C5 | C4 | H4 | 110.5° | 109.1° |
| C4 | C5 | H5 | 110.4° | 110.7° |
| C5 | C4 | H12 | 110.5° | 109.1° |
| C4 | C5 | H13 | 110.4° | 110.7° |
| H4 | C4 | H12 | 108.4° | 109.1° |
| H5 | C5 | H13 | 108.4° | 110.8° |
| C7 | C6 | C9 | 108.1° | 109.4° |
| C7 | C6 | H6 | 109.7° | 109.5° |
| C6 | C7 | C8 | 109.8° | 109.4° |
| C6 | C7 | H7 | 109.4° | 109.4° |
| C6 | C7 | H7A | 109.3° | 109.5° |
| C9 | C6 | H6 | 109.2° | 109.5° |
| C6 | C9 | H9 | 109.5° | 109.4° |
| C6 | C9 | H9A | 109.5° | 109.5° |
| C6 | C9 | H9B | 109.5° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C8 | C7 | H7A | 109.4° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.6° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.4° |
| H8A | C8 | H8B | 109.4° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | C6 | 178.5° | 179.9° |
| S1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | S1 | C5 | C4 | 3.5° | 0.0° |
| C2 | S1 | C5 | H5 | 123.5° | 118.4° |
| S1 | C2 | C6 | C7 | 23.3° | 155.0° |
| S1 | C2 | C6 | C9 | 145.8° | 85.1° |
| S1 | C2 | C6 | H6 | 95.6° | 35.0° |
| C2 | S1 | C5 | H13 | 116.6° | 118.4° |
| C5 | S1 | C2 | N3 | 1.9° | 0.0° |
| C5 | S1 | C2 | C6 | 176.5° | 180.0° |
| S1 | C5 | C4 | N3 | 3.9° | 0.0° |
| S1 | C5 | C4 | H5 | 120.0° | 118.4° |
| S1 | C5 | C4 | H13 | 120.0° | 118.4° |
| S1 | C5 | C4 | H4 | 123.9° | 120.5° |
| S1 | C5 | H5 | H13 | 121.2° | 123.2° |
| S1 | C5 | C4 | H12 | 116.1° | 120.4° |
| C2 | N3 | C4 | C5 | 3.0° | 0.0° |
| C2 | N3 | C4 | H4 | 123.0° | 120.4° |
| N3 | C2 | C6 | C7 | 158.3° | 24.9° |
| N3 | C2 | C6 | C9 | 35.9° | 95.0° |
| N3 | C2 | C6 | H6 | 82.7° | 145.0° |
| C2 | N3 | C4 | H12 | 117.0° | 120.4° |
| C6 | C2 | N3 | C4 | 178.9° | 180.0° |
| C2 | C6 | C7 | C9 | 125.0° | 119.9° |
| C2 | C6 | C7 | H6 | 116.0° | 120.0° |
| C2 | C6 | C9 | H6 | 116.0° | 120.0° |
| C2 | C6 | C7 | C8 | 140.6° | 175.0° |
| C2 | C6 | C7 | H7 | 20.6° | 55.1° |
| C2 | C6 | C7 | H7A | 99.4° | 65.0° |
| C2 | C6 | C9 | H9 | 180.0° | 60.0° |
| C2 | C6 | C9 | H9A | 60.0° | 180.0° |
| C2 | C6 | C9 | H9B | 60.0° | 59.9° |
| N3 | C4 | C5 | H4 | 120.0° | 120.4° |
| N3 | C4 | C5 | H12 | 120.0° | 120.4° |
| N3 | C4 | H4 | H12 | 121.3° | 119.2° |
| N3 | C4 | C5 | H5 | 123.9° | 118.4° |
| N3 | C4 | C5 | H13 | 116.1° | 118.4° |
| C5 | C4 | H4 | H12 | 121.2° | 119.1° |
| C4 | C5 | H5 | H13 | 121.1° | 123.2° |
| H4 | C4 | C5 | H5 | 116.1° | 121.2° |
| H4 | C4 | C5 | H13 | 3.9° | 2.1° |
| H5 | C5 | C4 | H12 | 3.9° | 2.1° |
| C7 | C6 | C9 | H6 | 119.3° | 120.1° |
| C6 | C7 | C8 | H7 | 120.0° | 119.9° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.8° | 120.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8A | 60.0° | 60.0° |
| C6 | C7 | C8 | H8B | 60.0° | 60.0° |
| C7 | C6 | C9 | H9 | 55.3° | 180.0° |
| C7 | C6 | C9 | H9A | 64.7° | 60.1° |
| C7 | C6 | C9 | H9B | 175.3° | 60.0° |
| C9 | C6 | C7 | C8 | 94.4° | 65.0° |
| C9 | C6 | C7 | H7 | 145.6° | 175.0° |
| C9 | C6 | C7 | H7A | 25.6° | 55.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.0° |
| C6 | C9 | H9 | H9B | 120.0° | 120.0° |
| C6 | C9 | H9A | H9B | 120.0° | 120.1° |
| H6 | C6 | C7 | C8 | 24.5° | 55.0° |
| H6 | C6 | C7 | H7 | 95.5° | 64.9° |
| H6 | C6 | C7 | H7A | 144.6° | 175.0° |
| H6 | C6 | C9 | H9 | 64.0° | 60.0° |
| H6 | C6 | C9 | H9A | 176.0° | 60.0° |
| H6 | C6 | C9 | H9B | 56.0° | 179.9° |
| C8 | C7 | H7 | H7A | 119.9° | 120.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.1° |
| H7 | C7 | C8 | H8 | 60.0° | 60.0° |
| H7 | C7 | C8 | H8A | 180.0° | 180.0° |
| H7 | C7 | C8 | H8B | 60.0° | 59.9° |
| H7A | C7 | C8 | H8 | 60.0° | 60.0° |
| H7A | C7 | C8 | H8A | 60.0° | 60.0° |
| H7A | C7 | C8 | H8B | 180.0° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 119.9° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H12 | C4 | C5 | H13 | 123.8° | 121.2° |
