QM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SZ | CE | sing | 1.81Å | 1.83Å | |
| CE | CD | sing | 1.53Å | 1.55Å | |
| CG | CD | sing | 1.53Å | 1.54Å | |
| CG | CB | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.44Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CD | H9 | sing | 1.09Å | 1.10Å | |
| CD | H10 | sing | 1.09Å | 1.10Å | |
| CE | H11 | sing | 1.09Å | 1.10Å | |
| CE | H12 | sing | 1.09Å | 1.10Å | |
| SZ | H13 | sing | 1.34Å | 1.30Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SZ | CE | CD | 109.2° | 109.5° |
| SZ | CE | H11 | 109.5° | 109.5° |
| SZ | CE | H12 | 109.5° | 109.5° |
| CE | SZ | H13 | 102.0° | 103.0° |
| CE | CD | CG | 112.5° | 109.5° |
| CE | CD | H9 | 108.7° | 109.4° |
| CE | CD | H10 | 108.7° | 109.5° |
| CD | CE | H11 | 109.5° | 109.5° |
| CD | CE | H12 | 109.5° | 109.5° |
| CD | CG | CB | 112.1° | 109.4° |
| CD | CG | H7 | 108.8° | 109.5° |
| CD | CG | H8 | 108.8° | 109.5° |
| CG | CD | H9 | 108.7° | 109.5° |
| CG | CD | H10 | 108.7° | 109.5° |
| CG | CB | CA | 111.0° | 109.5° |
| CG | CB | HB1 | 109.1° | 109.5° |
| CG | CB | HB2 | 109.0° | 109.4° |
| CB | CG | H7 | 108.8° | 109.5° |
| CB | CG | H8 | 108.8° | 109.5° |
| CB | CA | N | 109.6° | 109.5° |
| CB | CA | C | 107.4° | 109.5° |
| CB | CA | HA | 110.9° | 109.4° |
| CA | CB | HB1 | 109.1° | 109.5° |
| CA | CB | HB2 | 109.1° | 109.5° |
| N | CA | C | 105.4° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 112.2° | 109.5° |
| CA | C | O | 120.1° | 120.0° |
| CA | C | OXT | 117.3° | 120.0° |
| C | CA | HA | 111.2° | 109.5° |
| O | C | OXT | 122.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| H7 | CG | H8 | 109.5° | 109.5° |
| H9 | CD | H10 | 109.5° | 109.4° |
| H11 | CE | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SZ | CE | CD | H11 | 119.9° | 120.0° |
| SZ | CE | CD | H12 | 120.0° | 120.0° |
| SZ | CE | CD | CG | 22.8° | 180.0° |
| SZ | CE | CD | H9 | 97.7° | 60.0° |
| SZ | CE | CD | H10 | 143.2° | 59.9° |
| SZ | CE | H11 | H12 | 120.1° | 120.0° |
| CE | CD | CG | H9 | 120.4° | 119.9° |
| CE | CD | CG | H10 | 120.5° | 120.0° |
| CE | CD | CG | CB | 140.1° | 180.0° |
| CE | CD | CG | H7 | 19.8° | 60.0° |
| CE | CD | CG | H8 | 99.5° | 60.0° |
| CE | CD | H9 | H10 | 118.6° | 120.0° |
| CD | CE | H11 | H12 | 120.1° | 120.0° |
| CD | CE | SZ | H13 | 180.0° | 179.9° |
| CD | CG | CB | H7 | 120.4° | 120.0° |
| CD | CG | CB | H8 | 120.4° | 120.0° |
| CD | CG | CB | CA | 48.4° | 180.0° |
| CD | CG | CB | HB1 | 71.8° | 60.0° |
| CD | CG | CB | HB2 | 168.7° | 60.0° |
| CD | CG | H7 | H8 | 118.8° | 120.0° |
| CG | CD | H9 | H10 | 118.6° | 120.1° |
| CG | CD | CE | H11 | 142.7° | 60.0° |
| CG | CD | CE | H12 | 97.2° | 60.0° |
| CG | CB | CA | HB1 | 120.2° | 120.0° |
| CG | CB | CA | HB2 | 120.2° | 120.0° |
| CG | CB | CA | N | 45.9° | 65.0° |
| CG | CB | CA | C | 159.9° | 175.0° |
| CG | CB | CA | HA | 78.4° | 55.0° |
| CG | CB | HB1 | HB2 | 119.2° | 120.0° |
| CB | CG | H7 | H8 | 118.8° | 120.0° |
| CB | CG | CD | H9 | 99.4° | 60.0° |
| CB | CG | CD | H10 | 19.7° | 60.0° |
| CB | CA | N | C | 115.3° | 120.0° |
| CB | CA | N | HA | 123.6° | 119.9° |
| CB | CA | C | HA | 121.5° | 120.0° |
| CB | CA | C | O | 84.1° | 100.0° |
| CB | CA | C | OXT | 95.4° | 80.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | HB1 | HB2 | 119.3° | 120.0° |
| CA | CB | CG | H7 | 168.8° | 60.0° |
| CA | CB | CG | H8 | 71.9° | 60.0° |
| N | CA | C | HA | 121.7° | 120.0° |
| N | CA | C | O | 159.1° | 20.0° |
| N | CA | C | OXT | 21.4° | 160.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HB1 | 166.2° | 55.0° |
| N | CA | CB | HB2 | 74.3° | 175.1° |
| CA | C | O | OXT | 179.5° | 180.0° |
| C | CA | N | H | 64.8° | 60.0° |
| C | CA | N | H2 | 55.3° | 176.1° |
| C | CA | CB | HB1 | 79.9° | 65.0° |
| C | CA | CB | HB2 | 39.7° | 55.0° |
| CA | C | OXT | HXT | 179.5° | 179.9° |
| O | C | CA | HA | 37.4° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 143.1° | 40.0° |
| H | N | CA | HA | 56.3° | 179.9° |
| H2 | N | CA | HA | 176.4° | 56.0° |
| HA | CA | CB | HB1 | 41.8° | 175.0° |
| HA | CA | CB | HB2 | 161.3° | 65.0° |
| HB1 | CB | CG | H7 | 48.6° | 180.0° |
| HB1 | CB | CG | H8 | 167.8° | 60.0° |
| HB2 | CB | CG | H7 | 70.9° | 60.0° |
| HB2 | CB | CG | H8 | 48.3° | 180.0° |
| H7 | CG | CD | H9 | 140.2° | 180.0° |
| H7 | CG | CD | H10 | 100.7° | 60.0° |
| H8 | CG | CD | H9 | 21.0° | 59.9° |
| H8 | CG | CD | H10 | 140.1° | 180.0° |
| H9 | CD | CE | H11 | 22.3° | 180.0° |
| H9 | CD | CE | H12 | 142.3° | 60.0° |
| H10 | CD | CE | H11 | 96.8° | 60.0° |
| H10 | CD | CE | H12 | 23.3° | 180.0° |
| H11 | CE | SZ | H13 | 60.0° | 60.0° |
| H12 | CE | SZ | H13 | 60.0° | 60.0° |
