CCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA1 | C | sing | 1.34Å | 1.25Å | |
| C | OA2 | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CG | CD | sing | 1.53Å | 1.53Å | |
| CD | NE | sing | 1.46Å | 1.47Å | |
| NE | C1 | doub | 1.29Å | 1.34Å | |
| C1 | NH1 | sing | 1.37Å | 1.28Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | S3 | sing | 1.81Å | 1.69Å | |
| S3 | O6 | doub | 1.42Å | 1.45Å | |
| S3 | O5 | doub | 1.42Å | 1.47Å | |
| S3 | C4 | sing | 1.81Å | 1.65Å | |
| OA1 | HA1 | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CG | HG1C | sing | 1.09Å | 1.10Å | |
| CG | HG2C | sing | 1.09Å | 1.10Å | |
| CD | HD1C | sing | 1.09Å | 1.10Å | |
| CD | HD2C | sing | 1.09Å | 1.10Å | |
| NH1 | HH11 | sing | 0.97Å | 1.00Å | |
| NH1 | HH12 | sing | 0.97Å | 1.00Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA1 | C | OA2 | 118.8° | 120.0° |
| OA1 | C | CA | 122.7° | 120.0° |
| C | OA1 | HA1 | 109.5° | 117.0° |
| OA2 | C | CA | 118.5° | 120.0° |
| C | CA | N | 109.0° | 109.4° |
| C | CA | CB | 113.7° | 109.5° |
| C | CA | HA | 108.3° | 109.4° |
| N | CA | CB | 108.5° | 109.5° |
| N | CA | HA | 109.2° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| CA | CB | CG | 108.4° | 109.5° |
| CB | CA | HA | 108.1° | 109.5° |
| CA | CB | HB1C | 109.7° | 109.5° |
| CA | CB | HB2C | 109.7° | 109.5° |
| CB | CG | CD | 117.2° | 109.5° |
| CG | CB | HB1C | 109.8° | 109.5° |
| CG | CB | HB2C | 109.7° | 109.5° |
| CB | CG | HG1C | 107.5° | 109.5° |
| CB | CG | HG2C | 107.5° | 109.5° |
| CG | CD | NE | 115.9° | 109.5° |
| CD | CG | HG1C | 107.5° | 109.4° |
| CD | CG | HG2C | 107.5° | 109.5° |
| CG | CD | HD1C | 107.9° | 109.4° |
| CG | CD | HD2C | 107.9° | 109.5° |
| CD | NE | C1 | 122.9° | 120.0° |
| NE | CD | HD1C | 107.8° | 109.5° |
| NE | CD | HD2C | 107.8° | 109.5° |
| NE | C1 | NH1 | 123.4° | 120.0° |
| NE | C1 | C2 | 115.9° | 120.0° |
| NH1 | C1 | C2 | 120.7° | 120.0° |
| C1 | NH1 | HH11 | 120.0° | 120.0° |
| C1 | NH1 | HH12 | 120.0° | 120.0° |
| C1 | C2 | S3 | 109.7° | 109.5° |
| C1 | C2 | H21C | 109.4° | 109.5° |
| C1 | C2 | H22C | 109.4° | 109.5° |
| C2 | S3 | O6 | 105.8° | 108.6° |
| C2 | S3 | O5 | 104.2° | 108.6° |
| C2 | S3 | C4 | 113.1° | 101.9° |
| S3 | C2 | H21C | 109.4° | 109.4° |
| S3 | C2 | H22C | 109.4° | 109.4° |
| O6 | S3 | O5 | 112.9° | 119.2° |
| O6 | S3 | C4 | 114.8° | 108.6° |
| O5 | S3 | C4 | 105.7° | 108.6° |
| S3 | C4 | H41C | 109.5° | 109.5° |
| S3 | C4 | H42C | 109.5° | 109.5° |
| S3 | C4 | H43C | 109.4° | 109.5° |
| HN1 | N | HN2 | 109.5° | 111.0° |
| HB1C | CB | HB2C | 109.4° | 109.4° |
| HG1C | CG | HG2C | 109.5° | 109.5° |
| HD1C | CD | HD2C | 109.5° | 109.5° |
| HH11 | NH1 | HH12 | 119.9° | 120.0° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.4° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA1 | C | OA2 | CA | 179.1° | 179.9° |
| OA1 | C | CA | N | 179.2° | 160.0° |
| OA1 | C | CA | CB | 59.7° | 79.9° |
| OA1 | C | CA | HA | 60.5° | 40.1° |
| OA2 | C | CA | N | 0.2° | 20.1° |
| OA2 | C | CA | CB | 121.3° | 100.0° |
| OA2 | C | OA1 | HA1 | 0.0° | 0.1° |
| OA2 | C | CA | HA | 118.5° | 140.0° |
| C | CA | N | CB | 124.2° | 120.0° |
| C | CA | N | HA | 118.2° | 119.9° |
| C | CA | CB | HA | 120.3° | 120.0° |
| C | CA | CB | CG | 169.6° | 175.0° |
| CA | C | OA1 | HA1 | 179.0° | 180.0° |
| C | CA | N | HN1 | 180.0° | 60.0° |
| C | CA | N | HN2 | 60.0° | 176.0° |
| C | CA | CB | HB1C | 70.5° | 65.0° |
| C | CA | CB | HB2C | 49.8° | 55.0° |
| N | CA | CB | HA | 118.3° | 120.0° |
| N | CA | CB | CG | 69.0° | 65.0° |
| CA | N | HN1 | HN2 | 120.0° | 123.9° |
| N | CA | CB | HB1C | 50.9° | 55.0° |
| N | CA | CB | HB2C | 171.2° | 175.0° |
| CA | CB | CG | HB1C | 119.9° | 120.0° |
| CA | CB | CG | HB2C | 119.8° | 120.0° |
| CA | CB | CG | CD | 139.5° | 180.0° |
| CB | CA | N | HN1 | 55.8° | 60.0° |
| CB | CA | N | HN2 | 175.8° | 64.0° |
| CA | CB | HB1C | HB2C | 120.5° | 120.0° |
| CA | CB | CG | HG1C | 99.5° | 60.1° |
| CA | CB | CG | HG2C | 18.3° | 60.0° |
| CB | CG | CD | HG1C | 121.1° | 120.0° |
| CB | CG | CD | HG2C | 121.1° | 120.0° |
| CB | CG | CD | NE | 15.0° | 175.1° |
| CG | CB | CA | HA | 49.3° | 55.1° |
| CG | CB | HB1C | HB2C | 120.5° | 120.0° |
| CB | CG | HG1C | HG2C | 116.5° | 120.0° |
| CB | CG | CD | HD1C | 105.9° | 64.9° |
| CB | CG | CD | HD2C | 136.0° | 55.1° |
| CG | CD | NE | HD1C | 120.9° | 119.9° |
| CG | CD | NE | HD2C | 120.9° | 120.0° |
| CG | CD | NE | C1 | 145.3° | 115.5° |
| CD | CG | CB | HB1C | 19.6° | 60.0° |
| CD | CG | CB | HB2C | 100.7° | 60.0° |
| CD | CG | HG1C | HG2C | 116.5° | 120.0° |
| CG | CD | HD1C | HD2C | 117.1° | 120.0° |
| CD | NE | C1 | NH1 | 175.8° | 174.4° |
| CD | NE | C1 | C2 | 3.5° | 5.6° |
| NE | CD | CG | HG1C | 136.1° | 55.1° |
| NE | CD | CG | HG2C | 106.1° | 64.9° |
| NE | CD | HD1C | HD2C | 117.1° | 120.0° |
| NE | C1 | NH1 | C2 | 179.2° | 180.0° |
| NE | C1 | C2 | S3 | 96.3° | 174.5° |
| C1 | NE | CD | HD1C | 24.4° | 4.5° |
| C1 | NE | CD | HD2C | 93.7° | 124.5° |
| NE | C1 | NH1 | HH11 | 179.2° | 0.0° |
| NE | C1 | NH1 | HH12 | 0.8° | 180.0° |
| NE | C1 | C2 | H21C | 23.7° | 65.6° |
| NE | C1 | C2 | H22C | 143.6° | 54.5° |
| NH1 | C1 | C2 | S3 | 82.9° | 5.5° |
| C1 | NH1 | HH11 | HH12 | 180.0° | 180.0° |
| NH1 | C1 | C2 | H21C | 157.0° | 114.4° |
| NH1 | C1 | C2 | H22C | 37.1° | 125.5° |
| C1 | C2 | S3 | H21C | 120.0° | 120.0° |
| C1 | C2 | S3 | H22C | 120.0° | 120.0° |
| C1 | C2 | S3 | O6 | 65.2° | 61.0° |
| C1 | C2 | S3 | O5 | 175.6° | 70.0° |
| C1 | C2 | S3 | C4 | 61.3° | 175.5° |
| C2 | C1 | NH1 | HH11 | 0.0° | 180.0° |
| C2 | C1 | NH1 | HH12 | 180.0° | 0.0° |
| C1 | C2 | H21C | H22C | 119.9° | 120.1° |
| C2 | S3 | O6 | O5 | 113.3° | 125.0° |
| C2 | S3 | O6 | C4 | 125.5° | 110.1° |
| C2 | S3 | O5 | C4 | 119.4° | 110.0° |
| S3 | C2 | H21C | H22C | 119.9° | 120.0° |
| C2 | S3 | C4 | H41C | 180.0° | 60.0° |
| C2 | S3 | C4 | H42C | 60.0° | 180.0° |
| C2 | S3 | C4 | H43C | 60.0° | 60.0° |
| O6 | S3 | O5 | C4 | 126.2° | 125.0° |
| O6 | S3 | C2 | H21C | 174.8° | 179.0° |
| O6 | S3 | C2 | H22C | 54.8° | 59.0° |
| O6 | S3 | C4 | H41C | 58.4° | 54.5° |
| O6 | S3 | C4 | H42C | 61.6° | 65.5° |
| O6 | S3 | C4 | H43C | 178.4° | 174.5° |
| O5 | S3 | C2 | H21C | 55.5° | 50.0° |
| O5 | S3 | C2 | H22C | 64.4° | 170.0° |
| O5 | S3 | C4 | H41C | 66.6° | 174.5° |
| O5 | S3 | C4 | H42C | 173.3° | 65.6° |
| O5 | S3 | C4 | H43C | 53.3° | 54.5° |
| C4 | S3 | C2 | H21C | 58.7° | 64.5° |
| C4 | S3 | C2 | H22C | 178.7° | 55.5° |
| S3 | C4 | H41C | H42C | 120.0° | 120.0° |
| S3 | C4 | H41C | H43C | 120.0° | 120.0° |
| S3 | C4 | H42C | H43C | 120.0° | 120.0° |
| HA | CA | N | HN1 | 61.8° | 180.0° |
| HA | CA | N | HN2 | 58.2° | 56.1° |
| HA | CA | CB | HB1C | 169.2° | 175.0° |
| HA | CA | CB | HB2C | 70.5° | 65.0° |
| HB1C | CB | CG | HG1C | 140.7° | 179.9° |
| HB1C | CB | CG | HG2C | 101.5° | 60.0° |
| HB2C | CB | CG | HG1C | 20.4° | 60.0° |
| HB2C | CB | CG | HG2C | 138.2° | 180.0° |
| HG1C | CG | CD | HD1C | 15.2° | 175.1° |
| HG1C | CG | CD | HD2C | 102.9° | 64.9° |
| HG2C | CG | CD | HD1C | 133.0° | 55.1° |
| HG2C | CG | CD | HD2C | 14.8° | 175.1° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
