UDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.81Å | 1.82Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | S6 | sing | 1.81Å | 1.80Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| S1 | HS1 | sing | 1.34Å | 1.30Å | |
| S6 | HS6 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C3 | 113.8° | 109.5° |
| S1 | C2 | H22 | 108.4° | 109.4° |
| S1 | C2 | H21 | 108.3° | 109.4° |
| C2 | S1 | HS1 | 102.0° | 103.0° |
| C2 | C3 | C4 | 110.4° | 109.4° |
| C2 | C3 | H32 | 109.2° | 109.5° |
| C2 | C3 | H31 | 109.2° | 109.5° |
| C3 | C2 | H22 | 108.4° | 109.5° |
| C3 | C2 | H21 | 108.4° | 109.5° |
| C3 | C4 | C5 | 111.5° | 109.4° |
| C3 | C4 | H42 | 109.0° | 109.5° |
| C3 | C4 | H41 | 108.9° | 109.5° |
| C4 | C3 | H32 | 109.2° | 109.5° |
| C4 | C3 | H31 | 109.2° | 109.5° |
| C4 | C5 | S6 | 111.0° | 109.5° |
| C4 | C5 | H52 | 109.1° | 109.5° |
| C4 | C5 | H51 | 109.1° | 109.5° |
| C5 | C4 | H42 | 108.9° | 109.5° |
| C5 | C4 | H41 | 109.0° | 109.5° |
| S6 | C5 | H52 | 109.1° | 109.4° |
| S6 | C5 | H51 | 109.1° | 109.4° |
| C5 | S6 | HS6 | 102.0° | 103.0° |
| H52 | C5 | H51 | 109.4° | 109.5° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H22 | C2 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H22 | 120.6° | 120.0° |
| S1 | C2 | C3 | H21 | 120.6° | 120.0° |
| S1 | C2 | C3 | C4 | 46.6° | 180.0° |
| S1 | C2 | C3 | H32 | 166.8° | 60.0° |
| S1 | C2 | C3 | H31 | 73.5° | 60.0° |
| S1 | C2 | H22 | H21 | 118.0° | 119.9° |
| C2 | C3 | C4 | H32 | 120.1° | 120.0° |
| C2 | C3 | C4 | H31 | 120.1° | 120.0° |
| C2 | C3 | C4 | C5 | 161.3° | 180.0° |
| C2 | C3 | C4 | H42 | 78.4° | 60.0° |
| C2 | C3 | C4 | H41 | 41.0° | 60.0° |
| C2 | C3 | H32 | H31 | 119.6° | 120.0° |
| C3 | C2 | H22 | H21 | 118.1° | 120.1° |
| C3 | C2 | S1 | HS1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H42 | 120.3° | 120.0° |
| C3 | C4 | C5 | H41 | 120.3° | 120.0° |
| C3 | C4 | C5 | S6 | 86.0° | 180.0° |
| C3 | C4 | C5 | H52 | 34.2° | 60.0° |
| C3 | C4 | C5 | H51 | 153.7° | 60.0° |
| C3 | C4 | H42 | H41 | 119.0° | 120.0° |
| C4 | C3 | H32 | H31 | 119.6° | 120.0° |
| C4 | C3 | C2 | H22 | 74.0° | 60.0° |
| C4 | C3 | C2 | H21 | 167.3° | 60.0° |
| C4 | C5 | S6 | H52 | 120.2° | 120.0° |
| C4 | C5 | S6 | H51 | 120.3° | 120.0° |
| C4 | C5 | H52 | H51 | 119.3° | 120.1° |
| C5 | C4 | H42 | H41 | 119.1° | 120.0° |
| C5 | C4 | C3 | H32 | 41.1° | 60.0° |
| C5 | C4 | C3 | H31 | 78.6° | 60.0° |
| C4 | C5 | S6 | HS6 | 180.0° | 180.0° |
| S6 | C5 | H52 | H51 | 119.3° | 119.9° |
| S6 | C5 | C4 | H42 | 153.6° | 60.0° |
| S6 | C5 | C4 | H41 | 34.2° | 60.0° |
| H52 | C5 | C4 | H42 | 86.2° | 180.0° |
| H52 | C5 | C4 | H41 | 154.5° | 60.0° |
| H52 | C5 | S6 | HS6 | 59.8° | 60.0° |
| H51 | C5 | C4 | H42 | 33.4° | 60.0° |
| H51 | C5 | C4 | H41 | 86.0° | 180.0° |
| H51 | C5 | S6 | HS6 | 59.7° | 60.0° |
| H42 | C4 | C3 | H32 | 161.5° | 180.0° |
| H42 | C4 | C3 | H31 | 41.7° | 60.0° |
| H41 | C4 | C3 | H32 | 79.2° | 60.0° |
| H41 | C4 | C3 | H31 | 161.1° | 180.0° |
| H32 | C3 | C2 | H22 | 46.1° | 180.0° |
| H32 | C3 | C2 | H21 | 72.6° | 60.0° |
| H31 | C3 | C2 | H22 | 165.9° | 60.0° |
| H31 | C3 | C2 | H21 | 47.1° | 180.0° |
| H22 | C2 | S1 | HS1 | 59.3° | 60.0° |
| H21 | C2 | S1 | HS1 | 59.4° | 60.0° |
