VI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| O1 | SG | doub | 1.51Å | 1.56Å | |
| O2 | SG | doub | 1.51Å | 1.54Å | |
| SG | CB | sing | 1.81Å | 1.81Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 118.2° | 120.0° |
| O | C | OXT | 123.0° | 120.0° |
| C | CA | CB | 109.9° | 109.5° |
| C | CA | N | 110.5° | 109.5° |
| CA | C | OXT | 118.8° | 120.0° |
| C | CA | HA | 107.7° | 109.5° |
| O1 | SG | O2 | 111.3° | 120.0° |
| O1 | SG | CB | 101.7° | 120.0° |
| O2 | SG | CB | 115.2° | 120.0° |
| SG | CB | CA | 111.7° | 109.5° |
| SG | CB | H7 | 108.9° | 109.5° |
| SG | CB | H8 | 108.9° | 109.4° |
| CB | CA | N | 112.7° | 109.5° |
| CB | CA | HA | 107.8° | 109.5° |
| CA | CB | H7 | 108.9° | 109.5° |
| CA | CB | H8 | 108.9° | 109.5° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N | CA | HA | 108.2° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| H2 | N | H | 109.5° | 111.0° |
| H7 | CB | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 179.3° | 179.9° |
| O | C | CA | CB | 102.9° | 99.9° |
| O | C | CA | N | 132.2° | 20.0° |
| O | C | CA | HA | 14.3° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | CB | SG | 61.6° | 180.0° |
| C | CA | CB | N | 123.7° | 120.0° |
| C | CA | CB | HA | 117.1° | 120.0° |
| C | CA | N | HA | 117.6° | 120.0° |
| C | CA | N | H2 | 180.0° | 60.0° |
| C | CA | N | H | 60.0° | 176.1° |
| C | CA | CB | H7 | 58.7° | 60.0° |
| C | CA | CB | H8 | 178.0° | 60.0° |
| CA | C | OXT | HXT | 179.3° | 180.0° |
| O1 | SG | O2 | CB | 115.2° | 179.9° |
| O1 | SG | CB | CA | 80.6° | 120.0° |
| O1 | SG | CB | H7 | 39.7° | 120.0° |
| O1 | SG | CB | H8 | 159.0° | 0.0° |
| O2 | SG | CB | CA | 39.9° | 60.0° |
| O2 | SG | CB | H7 | 160.3° | 60.1° |
| O2 | SG | CB | H8 | 80.4° | 180.0° |
| SG | CB | CA | H7 | 120.3° | 120.1° |
| SG | CB | CA | H8 | 120.4° | 120.0° |
| SG | CB | CA | N | 174.7° | 60.0° |
| SG | CB | CA | HA | 55.5° | 59.9° |
| SG | CB | H7 | H8 | 119.0° | 120.0° |
| CB | CA | N | HA | 119.1° | 120.0° |
| CB | CA | C | OXT | 76.5° | 80.0° |
| CB | CA | N | H2 | 56.7° | 60.0° |
| CB | CA | N | H | 176.7° | 63.9° |
| CA | CB | H7 | H8 | 119.0° | 120.0° |
| N | CA | C | OXT | 48.5° | 160.0° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | CB | H7 | 64.9° | 60.0° |
| N | CA | CB | H8 | 54.4° | 180.0° |
| OXT | C | CA | HA | 166.4° | 40.1° |
| H2 | N | CA | HA | 62.4° | 180.0° |
| H | N | CA | HA | 57.6° | 56.1° |
| HA | CA | CB | H7 | 175.8° | NaN° |
| HA | CA | CB | H8 | 64.9° | 60.0° |
