WJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| N01 | C03 | sing | 1.35Å | 1.42Å | |
| N01 | C04 | sing | 1.47Å | 1.42Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| C05 | O01 | sing | 1.34Å | 1.26Å | |
| O01 | HO01 | sing | 0.97Å | 0.95Å | |
| C02 | S01 | sing | 1.81Å | 1.77Å | |
| S01 | HS01 | sing | 1.35Å | 1.30Å | |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| O02 | C05 | doub | 1.21Å | 1.26Å | |
| O03 | C03 | doub | 1.21Å | 1.21Å | |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | H04 | sing | 1.09Å | 1.10Å | |
| C04 | H04A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | S01 | 109.1° | 109.5° |
| C01 | C02 | C03 | 109.2° | 109.5° |
| C01 | C02 | H02 | 110.6° | 109.5° |
| H01 | C01 | H01A | 109.4° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C03 | N01 | C04 | 120.9° | 120.0° |
| C03 | N01 | HN01 | 119.5° | 120.0° |
| N01 | C03 | C02 | 120.6° | 120.0° |
| N01 | C03 | O03 | 119.7° | 120.0° |
| C04 | N01 | HN01 | 119.5° | 119.9° |
| N01 | C04 | C05 | 108.9° | 109.5° |
| N01 | C04 | H04 | 109.6° | 109.4° |
| N01 | C04 | H04A | 109.6° | 109.5° |
| C05 | O01 | HO01 | 109.5° | 117.0° |
| O01 | C05 | O02 | 120.0° | 120.0° |
| O01 | C05 | C04 | 120.3° | 120.0° |
| C02 | S01 | HS01 | 102.0° | 103.0° |
| S01 | C02 | C03 | 109.9° | 109.5° |
| S01 | C02 | H02 | 107.5° | 109.4° |
| C03 | C02 | H02 | 110.6° | 109.5° |
| C02 | C03 | O03 | 119.6° | 120.0° |
| O02 | C05 | C04 | 119.7° | 120.0° |
| C05 | C04 | H04 | 109.6° | 109.5° |
| C05 | C04 | H04A | 109.6° | 109.5° |
| H04 | C04 | H04A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | N01 | 143.4° | 145.0° |
| C01 | C02 | S01 | C03 | 119.7° | 120.0° |
| C01 | C02 | S01 | H02 | 119.9° | 120.0° |
| C01 | C02 | S01 | HS01 | 180.0° | 60.0° |
| C01 | C02 | C03 | H02 | 121.9° | 120.0° |
| C01 | C02 | C03 | O03 | 36.5° | 35.0° |
| H01 | C01 | H01A | H01B | 119.9° | 120.0° |
| H01 | C01 | C02 | S01 | 180.0° | 60.0° |
| H01 | C01 | C02 | C03 | 59.9° | 60.0° |
| H01 | C01 | C02 | H02 | 62.0° | 180.0° |
| H01A | C01 | C02 | S01 | 60.0° | 180.0° |
| H01A | C01 | C02 | C03 | 179.9° | 60.0° |
| H01A | C01 | C02 | H02 | 58.0° | 60.0° |
| H01B | C01 | C02 | S01 | 60.0° | 60.0° |
| H01B | C01 | C02 | C03 | 60.1° | 180.0° |
| H01B | C01 | C02 | H02 | 178.0° | 59.9° |
| C03 | N01 | C04 | HN01 | 180.0° | 179.9° |
| N01 | C03 | C02 | S01 | 97.0° | 95.0° |
| N01 | C03 | C02 | O03 | 179.9° | 180.0° |
| N01 | C03 | C02 | H02 | 21.5° | 25.0° |
| C03 | N01 | C04 | C05 | 170.3° | 180.0° |
| C03 | N01 | C04 | H04 | 50.4° | 60.0° |
| C03 | N01 | C04 | H04A | 69.7° | 59.9° |
| N01 | C04 | C05 | O01 | 149.8° | 180.0° |
| C04 | N01 | C03 | C02 | 0.0° | 180.0° |
| N01 | C04 | C05 | O02 | 30.3° | 0.0° |
| C04 | N01 | C03 | O03 | 179.9° | 0.0° |
| N01 | C04 | C05 | H04 | 119.9° | 120.0° |
| N01 | C04 | C05 | H04A | 119.9° | 120.0° |
| N01 | C04 | H04 | H04A | 120.2° | 120.0° |
| HN01 | N01 | C03 | C02 | 180.0° | 0.0° |
| HN01 | N01 | C03 | O03 | 0.1° | 180.0° |
| HN01 | N01 | C04 | C05 | 9.7° | 0.1° |
| HN01 | N01 | C04 | H04 | 129.6° | 120.0° |
| HN01 | N01 | C04 | H04A | 110.2° | 120.0° |
| O01 | C05 | O02 | C04 | 179.9° | 180.0° |
| O01 | C05 | C04 | H04 | 90.3° | 60.0° |
| O01 | C05 | C04 | H04A | 29.9° | 60.0° |
| HO01 | O01 | C05 | O02 | 0.0° | 0.0° |
| HO01 | O01 | C05 | C04 | 180.0° | 180.0° |
| S01 | C02 | C03 | H02 | 118.5° | 119.9° |
| S01 | C02 | C03 | O03 | 83.1° | 85.0° |
| HS01 | S01 | C02 | C03 | 60.3° | 60.0° |
| HS01 | S01 | C02 | H02 | 60.1° | 180.0° |
| H02 | C02 | C03 | O03 | 158.4° | 155.1° |
| O02 | C05 | C04 | H04 | 89.7° | 120.0° |
| O02 | C05 | C04 | H04A | 150.2° | 120.0° |
| C05 | C04 | H04 | H04A | 120.3° | 120.0° |
