XCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | SG | sing | 1.81Å | 1.77Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| NC | CS | trip | 1.14Å | 1.15Å | |
| CS | SG | sing | 1.81Å | 1.68Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | OXT | 119.6° | 120.0° |
| C | CA | N | 109.2° | 109.5° |
| CA | C | O | 120.8° | 120.0° |
| C | CA | CB | 109.1° | 109.5° |
| C | CA | HA | 110.7° | 109.4° |
| OXT | C | O | 119.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | CB | 111.6° | 109.5° |
| N | CA | HA | 108.1° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| CB | CA | HA | 108.2° | 109.5° |
| CA | CB | SG | 108.8° | 109.5° |
| CA | CB | HB | 109.7° | 109.5° |
| CA | CB | HBA | 109.7° | 109.5° |
| SG | CB | HB | 109.7° | 109.4° |
| SG | CB | HBA | 109.7° | 109.5° |
| CB | SG | CS | 100.2° | 100.0° |
| HB | CB | HBA | 109.3° | 109.4° |
| NC | CS | SG | 175.7° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | OXT | O | 180.0° | 179.7° |
| C | CA | N | CB | 120.7° | 120.0° |
| C | CA | N | HA | 120.5° | 120.0° |
| C | CA | N | H | 180.0° | 64.0° |
| C | CA | N | H2 | 60.0° | 60.1° |
| C | CA | CB | HA | 120.5° | 120.0° |
| C | CA | CB | SG | 62.5° | 180.0° |
| C | CA | CB | HB | 177.6° | 60.0° |
| C | CA | CB | HBA | 57.6° | 59.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| OXT | C | CA | N | 126.8° | 160.0° |
| OXT | C | CA | CB | 111.0° | 80.0° |
| OXT | C | CA | HA | 7.9° | 40.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | C | O | 53.2° | 20.3° |
| N | CA | CB | HA | 118.8° | 120.0° |
| N | CA | CB | SG | 176.8° | 60.0° |
| N | CA | CB | HB | 56.8° | 60.0° |
| N | CA | CB | HBA | 63.2° | 180.0° |
| H | N | CA | CB | 59.3° | 176.0° |
| H | N | CA | HA | 59.5° | 56.0° |
| H2 | N | CA | CB | 179.3° | 60.0° |
| H2 | N | CA | HA | 60.5° | 180.0° |
| O | C | CA | CB | 69.0° | 99.7° |
| O | C | CA | HA | 172.1° | 140.3° |
| O | C | OXT | HXT | 0.0° | 0.2° |
| CA | CB | SG | HB | 120.0° | 120.0° |
| CA | CB | SG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 120.3° | 120.0° |
| CA | CB | SG | CS | 97.8° | 180.0° |
| HA | CA | CB | SG | 58.0° | 60.0° |
| HA | CA | CB | HB | 62.0° | 180.0° |
| HA | CA | CB | HBA | 178.0° | 60.0° |
| SG | CB | HB | HBA | 120.3° | 120.0° |
| CB | SG | CS | NC | 99.3° | 129.2° |
| HB | CB | SG | CS | 142.2° | 60.0° |
| HBA | CB | SG | CS | 22.2° | 60.0° |
