CS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | sing | 1.35Å | 1.22Å | |
| OXT | HO | sing | 0.98Å | 0.95Å | |
| C | O | doub | 1.22Å | 1.30Å | |
| C | CA | sing | 1.52Å | 1.54Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | N | sing | 1.44Å | 1.45Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | SG | sing | 1.82Å | 1.75Å | |
| CB | HB2 | sing | 1.10Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| SG | C1H | sing | 1.81Å | 1.73Å | |
| C1H | C1I | sing | 1.53Å | 1.50Å | |
| C1H | H1H1 | sing | 1.10Å | 1.10Å | |
| C1H | H1H2 | sing | 1.09Å | 1.10Å | |
| C1I | C1L | sing | 1.52Å | 1.51Å | |
| C1I | H1I1 | sing | 1.10Å | 1.10Å | |
| C1I | H1I2 | sing | 1.10Å | 1.10Å | |
| C1L | O1C | doub | 1.23Å | 1.21Å | |
| C1L | C1M | sing | 1.49Å | 1.48Å | |
| C1M | C1G | doub | 1.34Å | 1.33Å | Aromatic |
| C1M | S1K | sing | 1.68Å | 1.51Å | Aromatic |
| C1G | C1E | sing | 1.43Å | 1.33Å | Aromatic |
| C1G | H1G | sing | 1.08Å | 1.08Å | |
| S1K | C1F | sing | 1.71Å | 1.53Å | Aromatic |
| C1F | C1E | doub | 1.38Å | 1.32Å | Aromatic |
| C1F | H1F | sing | 1.08Å | 1.08Å | |
| C1E | H1E | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | OXT | HO | 109.5° | 112.0° |
| OXT | C | O | 121.3° | 122.9° |
| OXT | C | CA | 126.7° | 113.3° |
| O | C | CA | 112.0° | 123.8° |
| C | CA | CB | 112.6° | 112.4° |
| C | CA | N | 116.0° | 111.9° |
| C | CA | HA | 102.8° | 106.1° |
| CB | CA | N | 110.9° | 112.0° |
| CB | CA | HA | 108.8° | 108.8° |
| CA | CB | SG | 114.7° | 113.8° |
| CA | CB | HB2 | 107.8° | 109.9° |
| CA | CB | HB3 | 106.6° | 110.5° |
| N | CA | HA | 104.8° | 105.1° |
| CA | N | H | 109.5° | 119.0° |
| CA | N | H2 | 109.5° | 119.0° |
| H | N | H2 | 109.4° | 120.6° |
| SG | CB | HB2 | 107.8° | 107.3° |
| SG | CB | HB3 | 106.6° | 107.6° |
| CB | SG | C1H | 106.2° | 98.1° |
| HB2 | CB | HB3 | 113.6° | 107.6° |
| SG | C1H | C1I | 111.7° | 111.8° |
| SG | C1H | H1H1 | 108.7° | 107.6° |
| SG | C1H | H1H2 | 108.2° | 108.6° |
| C1I | C1H | H1H1 | 108.7° | 109.6° |
| C1I | C1H | H1H2 | 108.2° | 111.3° |
| C1H | C1I | C1L | 109.0° | 113.7° |
| C1H | C1I | H1I1 | 109.6° | 109.6° |
| C1H | C1I | H1I2 | 109.7° | 108.2° |
| H1H1 | C1H | H1H2 | 111.2° | 107.7° |
| C1L | C1I | H1I1 | 109.6° | 109.9° |
| C1L | C1I | H1I2 | 109.7° | 107.0° |
| C1I | C1L | O1C | 121.0° | 122.3° |
| C1I | C1L | C1M | 120.4° | 118.6° |
| H1I1 | C1I | H1I2 | 109.1° | 108.3° |
| O1C | C1L | C1M | 118.5° | 119.1° |
| C1L | C1M | C1G | 125.8° | 126.7° |
| C1L | C1M | S1K | 124.8° | 117.2° |
| C1G | C1M | S1K | 105.9° | 116.1° |
| C1M | C1G | C1E | 113.2° | 109.9° |
| C1M | C1G | H1G | 123.4° | 125.8° |
| C1M | S1K | C1F | 102.1° | 89.9° |
| C1E | C1G | H1G | 123.4° | 124.3° |
| C1G | C1E | C1F | 112.7° | 112.1° |
| C1G | C1E | H1E | 123.7° | 124.5° |
| S1K | C1F | C1E | 106.1° | 112.0° |
| S1K | C1F | H1F | 126.9° | 120.3° |
| C1E | C1F | H1F | 127.0° | 127.6° |
| C1F | C1E | H1E | 123.6° | 123.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 178.3° | 179.2° |
| OXT | C | CA | CB | 105.1° | 58.0° |
| OXT | C | CA | N | 24.3° | 174.9° |
| OXT | C | CA | HA | 138.0° | 60.8° |
| HO | OXT | C | O | 0.0° | 0.0° |
| HO | OXT | C | CA | 178.0° | 179.3° |
| O | C | CA | CB | 76.8° | 121.2° |
| O | C | CA | N | 153.9° | 5.8° |
| O | C | CA | HA | 40.1° | 120.0° |
| C | CA | CB | N | 131.9° | 127.0° |
| C | CA | CB | HA | 113.3° | 117.2° |
| C | CA | N | HA | 112.5° | 114.7° |
| C | CA | N | H | 26.8° | 13.0° |
| C | CA | N | H2 | 93.2° | 153.7° |
| C | CA | CB | SG | 128.6° | 59.7° |
| C | CA | CB | HB2 | 8.6° | 180.0° |
| C | CA | CB | HB3 | 113.7° | 61.4° |
| CB | CA | N | HA | 117.3° | 118.0° |
| CB | CA | N | H | 157.0° | 114.3° |
| CB | CA | N | H2 | 37.0° | 79.0° |
| CA | CB | SG | HB2 | 120.0° | 121.7° |
| CA | CB | SG | HB3 | 117.7° | 122.8° |
| CA | CB | HB2 | HB3 | 117.9° | 120.3° |
| CA | CB | SG | C1H | 107.4° | 178.3° |
| CA | N | H | H2 | 120.0° | 166.5° |
| N | CA | CB | SG | 3.3° | 67.3° |
| N | CA | CB | HB2 | 123.3° | 53.0° |
| N | CA | CB | HB3 | 114.4° | 171.6° |
| HA | CA | N | H | 85.7° | 127.7° |
| HA | CA | N | H2 | 154.3° | 39.0° |
| HA | CA | CB | SG | 118.1° | 176.9° |
| HA | CA | CB | HB2 | 121.9° | 62.8° |
| HA | CA | CB | HB3 | 0.4° | 55.8° |
| SG | CB | HB2 | HB3 | 117.8° | 115.5° |
| CB | SG | C1H | C1I | 53.0° | 180.0° |
| CB | SG | C1H | H1H1 | 67.0° | 59.6° |
| CB | SG | C1H | H1H2 | 172.0° | 56.7° |
| HB2 | CB | SG | C1H | 132.5° | 60.0° |
| HB3 | CB | SG | C1H | 10.3° | 55.5° |
| SG | C1H | C1I | H1H1 | 120.0° | 119.3° |
| SG | C1H | C1I | H1H2 | 119.1° | 121.7° |
| SG | C1H | H1H1 | H1H2 | 119.1° | 116.9° |
| SG | C1H | C1I | C1L | 149.7° | 179.3° |
| SG | C1H | C1I | H1I1 | 90.3° | 57.3° |
| SG | C1H | C1I | H1I2 | 29.5° | 60.6° |
| C1I | C1H | H1H1 | H1H2 | 119.1° | 121.3° |
| C1H | C1I | C1L | H1I1 | 120.0° | 123.3° |
| C1H | C1I | C1L | H1I2 | 120.2° | 119.3° |
| C1H | C1I | H1I1 | H1I2 | 120.2° | 117.8° |
| C1H | C1I | C1L | O1C | 133.1° | 2.3° |
| C1H | C1I | C1L | C1M | 47.3° | 176.7° |
| H1H1 | C1H | C1I | C1L | 29.8° | 60.0° |
| H1H1 | C1H | C1I | H1I1 | 149.7° | 176.6° |
| H1H1 | C1H | C1I | H1I2 | 90.4° | 58.6° |
| H1H2 | C1H | C1I | C1L | 91.2° | 59.0° |
| H1H2 | C1H | C1I | H1I1 | 28.8° | 64.4° |
| H1H2 | C1H | C1I | H1I2 | 148.6° | 177.7° |
| C1L | C1I | H1I1 | H1I2 | 120.2° | 116.5° |
| C1I | C1L | O1C | C1M | 179.6° | 178.9° |
| C1I | C1L | C1M | C1G | 151.5° | 0.0° |
| C1I | C1L | C1M | S1K | 52.7° | 179.9° |
| H1I1 | C1I | C1L | O1C | 106.9° | 121.0° |
| H1I1 | C1I | C1L | C1M | 72.7° | 60.0° |
| H1I2 | C1I | C1L | O1C | 12.9° | 121.6° |
| H1I2 | C1I | C1L | C1M | 167.5° | 57.3° |
| O1C | C1L | C1M | C1G | 28.1° | 179.0° |
| O1C | C1L | C1M | S1K | 127.7° | 1.0° |
| C1L | C1M | C1G | S1K | 159.5° | 180.0° |
| C1L | C1M | C1G | C1E | 161.9° | 180.0° |
| C1L | C1M | C1G | H1G | 18.2° | 0.0° |
| C1L | C1M | S1K | C1F | 161.8° | 180.0° |
| C1M | C1G | C1E | H1G | 180.0° | 180.0° |
| C1G | C1M | S1K | C1F | 2.0° | 0.0° |
| C1M | C1G | C1E | C1F | 1.7° | 0.0° |
| C1M | C1G | C1E | H1E | 178.3° | 180.0° |
| S1K | C1M | C1G | C1E | 2.4° | 0.0° |
| S1K | C1M | C1G | H1G | 177.6° | 180.0° |
| C1M | S1K | C1F | C1E | 1.1° | 0.0° |
| C1M | S1K | C1F | H1F | 178.9° | 180.0° |
| C1G | C1E | C1F | S1K | 0.2° | 0.0° |
| C1G | C1E | C1F | H1E | 180.0° | 179.9° |
| C1G | C1E | C1F | H1F | 179.8° | 180.0° |
| H1G | C1G | C1E | C1F | 178.3° | 180.0° |
| H1G | C1G | C1E | H1E | 1.7° | 0.1° |
| S1K | C1F | C1E | H1F | 180.0° | 180.0° |
| S1K | C1F | C1E | H1E | 179.8° | 179.9° |
| H1F | C1F | C1E | H1E | 0.2° | 0.1° |
