CS1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.42Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | SG | sing | 1.81Å | 1.78Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| SG | SD | sing | 2.05Å | 2.02Å | |
| SD | CE | sing | 1.76Å | 1.71Å | |
| CE | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| CE | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.40Å | 1.35Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 117.1° | 120.0° |
| O | C | CA | 121.5° | 120.0° |
| OXT | C | CA | 121.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | N | 109.3° | 109.5° |
| C | CA | CB | 110.6° | 109.5° |
| C | CA | HA | 109.3° | 109.4° |
| N | CA | CB | 110.9° | 109.4° |
| N | CA | HA | 109.0° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CB | CA | HA | 107.7° | 109.5° |
| CA | CB | SG | 106.7° | 109.5° |
| CA | CB | HB2 | 110.4° | 109.4° |
| CA | CB | HB3 | 111.1° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| SG | CB | HB2 | 110.4° | 109.5° |
| SG | CB | HB3 | 111.0° | 109.5° |
| CB | SG | SD | 113.8° | 103.0° |
| HB2 | CB | HB3 | 107.3° | 109.4° |
| SG | SD | CE | 105.5° | 103.0° |
| SD | CE | C5 | 121.8° | 120.1° |
| SD | CE | C1 | 119.9° | 120.1° |
| C5 | CE | C1 | 118.3° | 119.8° |
| CE | C5 | C4 | 121.7° | 120.0° |
| CE | C5 | H5 | 119.1° | 120.0° |
| CE | C1 | C2 | 120.4° | 119.8° |
| CE | C1 | N1 | 119.0° | 120.1° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| C5 | C4 | C3 | 119.5° | 120.2° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C3 | C4 | H4 | 120.3° | 119.9° |
| C4 | C3 | C2 | 119.2° | 120.2° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C2 | C3 | H3 | 120.4° | 119.9° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | HC2 | 119.6° | 120.0° |
| C1 | C2 | HC2 | 119.6° | 120.0° |
| C2 | C1 | N1 | 120.6° | 120.1° |
| C1 | N1 | HN11 | 109.5° | 120.0° |
| C1 | N1 | HN12 | 109.5° | 120.0° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 177.8° | 179.8° |
| O | C | CA | N | 129.5° | 20.0° |
| O | C | CA | CB | 108.1° | 100.0° |
| O | C | CA | HA | 10.3° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | N | 48.2° | 160.3° |
| OXT | C | CA | CB | 74.2° | 79.7° |
| OXT | C | CA | HA | 167.4° | 40.2° |
| C | CA | N | CB | 122.2° | 120.0° |
| C | CA | N | HA | 119.4° | 120.0° |
| C | CA | CB | HA | 119.4° | 120.0° |
| C | CA | N | H | 72.4° | 68.1° |
| C | CA | N | H2 | 167.6° | 167.9° |
| C | CA | CB | SG | 57.3° | 174.8° |
| C | CA | CB | HB2 | 177.3° | 65.2° |
| C | CA | CB | HB3 | 63.8° | 54.7° |
| CA | C | OXT | HXT | 177.8° | 179.7° |
| N | CA | CB | HA | 119.1° | 120.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | SG | 178.8° | 65.2° |
| N | CA | CB | HB2 | 61.2° | 54.8° |
| N | CA | CB | HB3 | 57.7° | 174.8° |
| CB | CA | N | H | 49.8° | 51.9° |
| CB | CA | N | H2 | 70.2° | 72.1° |
| CA | CB | SG | HB2 | 120.0° | 120.0° |
| CA | CB | SG | HB3 | 121.1° | 120.1° |
| CA | CB | HB2 | HB3 | 121.2° | 120.0° |
| CA | CB | SG | SD | 81.4° | 77.2° |
| HA | CA | N | H | 168.2° | 171.9° |
| HA | CA | N | H2 | 48.2° | 47.8° |
| HA | CA | CB | SG | 62.1° | 54.8° |
| HA | CA | CB | HB2 | 57.9° | 174.8° |
| HA | CA | CB | HB3 | 176.8° | 65.3° |
| SG | CB | HB2 | HB3 | 121.1° | 120.0° |
| CB | SG | SD | CE | 77.9° | 85.0° |
| HB2 | CB | SG | SD | 158.6° | 42.8° |
| HB3 | CB | SG | SD | 39.7° | 162.8° |
| SG | SD | CE | C5 | 76.5° | 0.0° |
| SG | SD | CE | C1 | 104.2° | 179.7° |
| SD | CE | C5 | C1 | 179.3° | 179.7° |
| SD | CE | C5 | C4 | 178.5° | 180.0° |
| SD | CE | C5 | H5 | 1.5° | 0.1° |
| SD | CE | C1 | C2 | 178.9° | 179.7° |
| SD | CE | C1 | N1 | 0.1° | 0.0° |
| CE | C5 | C4 | H5 | 180.0° | 179.9° |
| CE | C5 | C4 | C3 | 2.0° | 0.1° |
| CE | C5 | C4 | H4 | 178.0° | 179.9° |
| C5 | CE | C1 | C2 | 1.7° | 0.6° |
| C5 | CE | C1 | N1 | 179.4° | 179.7° |
| C1 | CE | C5 | C4 | 2.2° | 0.3° |
| C1 | CE | C5 | H5 | 177.8° | 179.8° |
| CE | C1 | C2 | C3 | 1.1° | 0.6° |
| CE | C1 | C2 | N1 | 178.8° | 179.7° |
| CE | C1 | C2 | HC2 | 178.9° | 179.7° |
| CE | C1 | N1 | HN11 | 13.6° | 0.0° |
| CE | C1 | N1 | HN12 | 133.5° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| H5 | C5 | C4 | C3 | 178.1° | 179.9° |
| H5 | C5 | C4 | H4 | 1.9° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.8° | 0.2° |
| C4 | C3 | C2 | HC2 | 179.1° | 180.0° |
| H4 | C4 | C3 | C2 | 178.7° | 179.9° |
| H4 | C4 | C3 | H3 | 1.3° | 0.2° |
| C3 | C2 | C1 | HC2 | 180.0° | 179.8° |
| C3 | C2 | C1 | N1 | 180.0° | 179.8° |
| H3 | C3 | C2 | C1 | 179.1° | 179.7° |
| H3 | C3 | C2 | HC2 | 0.9° | 0.1° |
| C2 | C1 | N1 | HN11 | 165.3° | 179.7° |
| C2 | C1 | N1 | HN12 | 45.3° | 0.3° |
| HC2 | C2 | C1 | N1 | 0.0° | 0.0° |
| C1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
