SCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.12Å | |
| CD | NE | sing | 1.47Å | 1.46Å | |
| CD | HD1 | sing | 1.09Å | 1.11Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| NE | CZ | doub | 1.30Å | 1.34Å | |
| CZ | NH1 | sing | 1.38Å | 1.33Å | |
| CZ | S | sing | 1.76Å | 1.68Å | |
| NH1 | HN11 | sing | 0.97Å | 1.02Å | |
| NH1 | HN12 | sing | 0.97Å | 1.02Å | |
| S | HS | sing | 1.41Å | 0.95Å | |
| C | OT1 | doub | 1.21Å | 1.25Å | |
| C | OT2 | sing | 1.34Å | 1.25Å | |
| OT2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN1 | 110.2° | 106.7° |
| CA | N | HN2 | 111.9° | 106.6° |
| N | CA | CB | 110.2° | 109.4° |
| N | CA | C | 112.8° | 109.5° |
| N | CA | HA | 106.9° | 109.5° |
| HN1 | N | HN2 | 111.9° | 106.7° |
| CB | CA | C | 110.4° | 109.5° |
| CB | CA | HA | 109.5° | 109.5° |
| CA | CB | CG | 111.9° | 109.5° |
| CA | CB | HB1 | 111.3° | 109.5° |
| CA | CB | HB2 | 111.3° | 109.5° |
| C | CA | HA | 106.8° | 109.5° |
| CA | C | OT1 | 118.1° | 120.0° |
| CA | C | OT2 | 118.1° | 120.0° |
| CG | CB | HB1 | 111.3° | 109.5° |
| CG | CB | HB2 | 111.3° | 109.4° |
| CB | CG | CD | 113.8° | 109.5° |
| CB | CG | HG1 | 110.7° | 109.5° |
| CB | CG | HG2 | 110.6° | 109.4° |
| HB1 | CB | HB2 | 99.1° | 109.5° |
| CD | CG | HG1 | 110.6° | 109.5° |
| CD | CG | HG2 | 110.6° | 109.5° |
| CG | CD | NE | 113.5° | 109.4° |
| CG | CD | HD1 | 110.8° | 109.5° |
| CG | CD | HD2 | 110.7° | 109.5° |
| HG1 | CG | HG2 | 99.7° | 109.5° |
| NE | CD | HD1 | 110.7° | 109.5° |
| NE | CD | HD2 | 110.7° | 109.5° |
| CD | NE | CZ | 123.4° | 120.0° |
| HD1 | CD | HD2 | 99.5° | 109.5° |
| NE | CZ | NH1 | 120.2° | 120.0° |
| NE | CZ | S | 120.4° | 120.0° |
| NH1 | CZ | S | 119.4° | 120.0° |
| CZ | NH1 | HN11 | 120.2° | 120.0° |
| CZ | NH1 | HN12 | 108.4° | 120.0° |
| CZ | S | HS | 120.4° | 100.0° |
| HN11 | NH1 | HN12 | 108.4° | 120.0° |
| OT1 | C | OT2 | 123.8° | 120.0° |
| C | OT2 | HO2 | 118.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HN1 | HN2 | 125.3° | 113.7° |
| N | CA | CB | C | 125.2° | 120.0° |
| N | CA | CB | HA | 117.4° | 120.0° |
| N | CA | C | HA | 117.2° | 120.0° |
| N | CA | CB | CG | 75.2° | 60.0° |
| N | CA | CB | HB1 | 50.0° | 60.0° |
| N | CA | CB | HB2 | 159.5° | 180.0° |
| N | CA | C | OT1 | 11.3° | 30.1° |
| N | CA | C | OT2 | 168.3° | 150.1° |
| HN1 | N | CA | CB | 180.0° | 53.8° |
| HN1 | N | CA | C | 56.1° | 173.8° |
| HN1 | N | CA | HA | 61.0° | 66.2° |
| HN2 | N | CA | CB | 54.7° | 60.0° |
| HN2 | N | CA | C | 178.6° | 60.0° |
| HN2 | N | CA | HA | 64.3° | 180.0° |
| CB | CA | C | HA | 119.0° | 120.0° |
| CA | CB | CG | HB1 | 125.2° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 117.3° | 120.0° |
| CA | CB | CG | CD | 145.1° | 180.0° |
| CA | CB | CG | HG1 | 89.6° | 60.0° |
| CA | CB | CG | HG2 | 19.9° | 60.0° |
| CB | CA | C | OT1 | 112.5° | 89.9° |
| CB | CA | C | OT2 | 68.0° | 90.0° |
| C | CA | CB | CG | 159.5° | 180.0° |
| C | CA | CB | HB1 | 75.3° | 60.0° |
| C | CA | CB | HB2 | 34.3° | 60.0° |
| CA | C | OT1 | OT2 | 179.5° | 179.8° |
| CA | C | OT2 | HO2 | 180.0° | 180.0° |
| HA | CA | CB | CG | 42.2° | 60.0° |
| HA | CA | CB | HB1 | 167.4° | 180.0° |
| HA | CA | CB | HB2 | 83.1° | 60.0° |
| HA | CA | C | OT1 | 128.5° | 150.1° |
| HA | CA | C | OT2 | 51.1° | 30.1° |
| CG | CB | HB1 | HB2 | 117.2° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.2° | 120.0° |
| CB | CG | HG1 | HG2 | 116.5° | 119.9° |
| CB | CG | CD | NE | 20.5° | 180.0° |
| CB | CG | CD | HD1 | 104.8° | 60.0° |
| CB | CG | CD | HD2 | 145.8° | 60.0° |
| HB1 | CB | CG | CD | 19.9° | 60.0° |
| HB1 | CB | CG | HG1 | 145.2° | 180.0° |
| HB1 | CB | CG | HG2 | 105.3° | 60.1° |
| HB2 | CB | CG | CD | 89.6° | 60.0° |
| HB2 | CB | CG | HG1 | 35.7° | 60.0° |
| HB2 | CB | CG | HG2 | 145.2° | 180.0° |
| CD | CG | HG1 | HG2 | 116.4° | 120.0° |
| CG | CD | NE | HD1 | 125.3° | 120.0° |
| CG | CD | NE | HD2 | 125.3° | 120.0° |
| CG | CD | HD1 | HD2 | 116.6° | 120.0° |
| CG | CD | NE | CZ | 156.5° | 120.0° |
| HG1 | CG | CD | NE | 145.8° | 60.0° |
| HG1 | CG | CD | HD1 | 20.5° | 180.0° |
| HG1 | CG | CD | HD2 | 88.9° | 60.0° |
| HG2 | CG | CD | NE | 104.8° | 60.0° |
| HG2 | CG | CD | HD1 | 129.9° | 60.0° |
| HG2 | CG | CD | HD2 | 20.5° | 180.0° |
| NE | CD | HD1 | HD2 | 116.6° | 120.0° |
| CD | NE | CZ | NH1 | 179.3° | 180.0° |
| CD | NE | CZ | S | 0.4° | 0.0° |
| HD1 | CD | NE | CZ | 31.2° | 0.0° |
| HD2 | CD | NE | CZ | 78.2° | 120.0° |
| NE | CZ | NH1 | S | 179.7° | 180.0° |
| NE | CZ | NH1 | HN11 | 180.0° | 179.9° |
| NE | CZ | NH1 | HN12 | 54.7° | 0.0° |
| NE | CZ | S | HS | 179.9° | 180.0° |
| CZ | NH1 | HN11 | HN12 | 125.3° | 179.9° |
| NH1 | CZ | S | HS | 0.4° | 0.0° |
| S | CZ | NH1 | HN11 | 0.4° | 0.1° |
| S | CZ | NH1 | HN12 | 125.0° | 180.0° |
| OT1 | C | OT2 | HO2 | 0.5° | 0.1° |
