TZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C41 | sing | 1.51Å | 1.54Å | |
| C31 | C21 | doub | 1.33Å | 1.33Å | |
| C31 | HC3 | sing | 1.08Å | 1.10Å | |
| C41 | HC1 | sing | 1.09Å | 1.11Å | |
| C41 | HC2 | sing | 1.09Å | 1.12Å | |
| C41 | HC3A | sing | 1.09Å | 1.12Å | |
| C21 | N | sing | 1.40Å | 1.47Å | |
| C21 | C2 | sing | 1.48Å | 1.43Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | S6 | sing | 1.78Å | 1.75Å | |
| C2 | N1 | doub | 1.30Å | 1.29Å | |
| S6 | C4 | sing | 1.83Å | 1.81Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.44Å | 1.47Å | |
| C5 | HC5 | sing | 1.09Å | 1.11Å | |
| O7 | C6 | doub | 1.21Å | 1.20Å | |
| C6 | O71 | sing | 1.34Å | 1.33Å | |
| O71 | HO' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | C31 | C21 | 124.6° | 120.0° |
| C41 | C31 | HC3 | 125.7° | 120.0° |
| C31 | C41 | HC1 | 124.6° | 109.5° |
| C31 | C41 | HC2 | 106.9° | 109.5° |
| C31 | C41 | HC3A | 106.9° | 109.5° |
| C21 | C31 | HC3 | 109.8° | 120.0° |
| C31 | C21 | N | 124.6° | 120.0° |
| C31 | C21 | C2 | 119.9° | 120.1° |
| HC1 | C41 | HC2 | 106.9° | 109.5° |
| HC1 | C41 | HC3A | 106.9° | 109.4° |
| HC2 | C41 | HC3A | 102.7° | 109.4° |
| N | C21 | C2 | 115.4° | 120.0° |
| C21 | N | HN1 | 124.6° | 120.0° |
| C21 | N | HN2 | 106.9° | 120.0° |
| C21 | C2 | S6 | 118.4° | 127.0° |
| C21 | C2 | N1 | 123.4° | 127.0° |
| HN1 | N | HN2 | 106.8° | 120.0° |
| S6 | C2 | N1 | 117.9° | 106.0° |
| C2 | S6 | C4 | 89.3° | 99.0° |
| C2 | N1 | C5 | 110.8° | 122.1° |
| S6 | C4 | C5 | 104.2° | 100.2° |
| S6 | C4 | HC41 | 114.2° | 111.4° |
| S6 | C4 | HC42 | 114.2° | 111.2° |
| C5 | C4 | HC41 | 114.2° | 111.2° |
| C5 | C4 | HC42 | 114.2° | 111.3° |
| C4 | C5 | C6 | 111.0° | 108.7° |
| C4 | C5 | N1 | 109.2° | 112.7° |
| C4 | C5 | HC5 | 110.3° | 108.9° |
| HC41 | C4 | HC42 | 96.3° | 111.1° |
| C6 | C5 | N1 | 114.0° | 108.9° |
| C6 | C5 | HC5 | 105.1° | 108.7° |
| C5 | C6 | O7 | 118.0° | 119.9° |
| C5 | C6 | O71 | 117.5° | 120.1° |
| N1 | C5 | HC5 | 107.0° | 108.9° |
| O7 | C6 | O71 | 124.0° | 120.0° |
| C6 | O71 | HO' | 117.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | C31 | C21 | HC3 | 180.0° | 180.0° |
| C31 | C41 | HC1 | HC2 | 125.3° | 120.0° |
| C31 | C41 | HC1 | HC3A | 125.3° | 120.1° |
| C31 | C41 | HC2 | HC3A | 112.3° | 120.1° |
| C41 | C31 | C21 | N | 3.2° | 0.1° |
| C41 | C31 | C21 | C2 | 179.3° | 180.0° |
| C21 | C31 | C41 | HC1 | 180.0° | 180.0° |
| C21 | C31 | C41 | HC2 | 54.7° | 60.0° |
| C21 | C31 | C41 | HC3A | 54.7° | 60.0° |
| C31 | C21 | N | C2 | 176.3° | 180.0° |
| C31 | C21 | N | HN1 | 180.0° | 180.0° |
| C31 | C21 | N | HN2 | 54.7° | 0.1° |
| C31 | C21 | C2 | S6 | 8.6° | 0.3° |
| C31 | C21 | C2 | N1 | 177.7° | 179.9° |
| HC3 | C31 | C41 | HC1 | 0.0° | 0.0° |
| HC3 | C31 | C41 | HC2 | 125.3° | 120.0° |
| HC3 | C31 | C41 | HC3A | 125.2° | 120.0° |
| HC3 | C31 | C21 | N | 176.8° | 180.0° |
| HC3 | C31 | C21 | C2 | 0.7° | 0.0° |
| HC1 | C41 | HC2 | HC3A | 112.3° | 119.9° |
| C21 | N | HN1 | HN2 | 125.3° | 179.9° |
| N | C21 | C2 | S6 | 167.9° | 179.8° |
| N | C21 | C2 | N1 | 5.9° | 0.1° |
| C2 | C21 | N | HN1 | 3.8° | 0.0° |
| C2 | C21 | N | HN2 | 129.0° | 179.9° |
| C21 | C2 | S6 | N1 | 174.1° | 179.9° |
| C21 | C2 | S6 | C4 | 172.4° | 179.9° |
| C21 | C2 | N1 | C5 | 170.6° | 180.0° |
| C2 | S6 | C4 | C5 | 23.8° | 0.2° |
| C2 | S6 | C4 | HC41 | 101.5° | 117.6° |
| C2 | S6 | C4 | HC42 | 149.0° | 117.9° |
| S6 | C2 | N1 | C5 | 3.2° | 0.1° |
| N1 | C2 | S6 | C4 | 13.5° | 0.2° |
| C2 | N1 | C5 | C4 | 22.4° | 0.0° |
| C2 | N1 | C5 | C6 | 147.3° | 120.7° |
| C2 | N1 | C5 | HC5 | 97.0° | 120.9° |
| S6 | C4 | C5 | HC41 | 125.3° | 117.9° |
| S6 | C4 | C5 | HC42 | 125.3° | 117.6° |
| S6 | C4 | HC41 | HC42 | 120.1° | 124.5° |
| S6 | C4 | C5 | C6 | 156.9° | 120.6° |
| S6 | C4 | C5 | N1 | 30.3° | 0.2° |
| S6 | C4 | C5 | HC5 | 87.1° | 121.1° |
| C5 | C4 | HC41 | HC42 | 120.1° | 124.6° |
| C4 | C5 | C6 | N1 | 123.9° | 123.2° |
| C4 | C5 | C6 | HC5 | 119.3° | 118.4° |
| C4 | C5 | N1 | HC5 | 119.4° | 120.9° |
| C4 | C5 | C6 | O7 | 48.6° | 94.6° |
| C4 | C5 | C6 | O71 | 138.7° | 85.3° |
| HC41 | C4 | C5 | C6 | 31.6° | 121.4° |
| HC41 | C4 | C5 | N1 | 95.0° | 117.7° |
| HC41 | C4 | C5 | HC5 | 147.7° | 3.2° |
| HC42 | C4 | C5 | C6 | 77.9° | 3.0° |
| HC42 | C4 | C5 | N1 | 155.5° | 117.8° |
| HC42 | C4 | C5 | HC5 | 38.2° | 121.3° |
| C6 | C5 | N1 | HC5 | 115.7° | 118.4° |
| C5 | C6 | O7 | O71 | 172.2° | 179.9° |
| C5 | C6 | O71 | HO' | 180.0° | 179.9° |
| N1 | C5 | C6 | O7 | 172.5° | 28.5° |
| N1 | C5 | C6 | O71 | 14.7° | 151.5° |
| HC5 | C5 | C6 | O7 | 70.7° | 147.0° |
| HC5 | C5 | C6 | O71 | 102.1° | 33.0° |
| O7 | C6 | O71 | HO' | 7.7° | 0.2° |
