RRT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SG | CB2 | sing | 1.81Å | 1.78Å | |
| SG | HSG | sing | 1.35Å | 0.95Å | |
| CB2 | CA1 | sing | 1.53Å | 1.52Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.12Å | |
| CA1 | CB1 | sing | 1.53Å | 1.52Å | |
| CA1 | N | sing | 1.46Å | 1.45Å | |
| CA1 | HA1 | sing | 1.09Å | 1.11Å | |
| CB1 | CG | sing | 1.51Å | 1.49Å | |
| CB1 | HB11 | sing | 1.09Å | 1.11Å | |
| CB1 | HB12 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.40Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C1 | CA2 | sing | 1.51Å | 1.57Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| CA2 | C2 | sing | 1.51Å | 1.55Å | |
| CA2 | HA21 | sing | 1.09Å | 1.12Å | |
| CA2 | HA22 | sing | 1.09Å | 1.12Å | |
| C2 | O2 | sing | 1.34Å | 1.30Å | |
| C2 | O3 | doub | 1.21Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB2 | SG | HSG | 106.7° | 100.0° |
| SG | CB2 | CA1 | 106.7° | 109.5° |
| SG | CB2 | HB21 | 113.3° | 109.5° |
| SG | CB2 | HB22 | 113.3° | 109.5° |
| CA1 | CB2 | HB21 | 113.2° | 109.4° |
| CA1 | CB2 | HB22 | 113.2° | 109.5° |
| CB2 | CA1 | CB1 | 107.3° | 109.5° |
| CB2 | CA1 | N | 115.6° | 109.5° |
| CB2 | CA1 | HA1 | 105.5° | 109.4° |
| HB21 | CB2 | HB22 | 97.2° | 109.5° |
| CB1 | CA1 | N | 104.7° | 109.5° |
| CB1 | CA1 | HA1 | 116.1° | 109.5° |
| CA1 | CB1 | CG | 113.3° | 109.5° |
| CA1 | CB1 | HB11 | 110.9° | 109.5° |
| CA1 | CB1 | HB12 | 110.8° | 109.4° |
| N | CA1 | HA1 | 108.0° | 109.5° |
| CA1 | N | C1 | 125.8° | 120.0° |
| CA1 | N | H | 122.1° | 120.0° |
| CG | CB1 | HB11 | 110.8° | 109.5° |
| CG | CB1 | HB12 | 110.8° | 109.5° |
| CB1 | CG | CD1 | 117.5° | 120.0° |
| CB1 | CG | CD2 | 121.9° | 120.0° |
| HB11 | CB1 | HB12 | 99.4° | 109.5° |
| CD1 | CG | CD2 | 120.5° | 120.0° |
| CG | CD1 | CE1 | 122.4° | 120.0° |
| CG | CD1 | HD1 | 119.2° | 120.0° |
| CG | CD2 | CE2 | 118.0° | 120.0° |
| CG | CD2 | HD2 | 121.0° | 120.0° |
| CE1 | CD1 | HD1 | 118.5° | 120.0° |
| CD1 | CE1 | CZ | 116.4° | 120.0° |
| CD1 | CE1 | HE1 | 121.6° | 120.0° |
| CE2 | CD2 | HD2 | 121.0° | 120.0° |
| CD2 | CE2 | CZ | 120.4° | 120.0° |
| CD2 | CE2 | HE2 | 119.6° | 120.0° |
| CZ | CE1 | HE1 | 122.0° | 120.0° |
| CE1 | CZ | CE2 | 122.3° | 120.0° |
| CE1 | CZ | HZ | 118.7° | 120.0° |
| CZ | CE2 | HE2 | 120.0° | 120.0° |
| CE2 | CZ | HZ | 119.0° | 120.0° |
| O1 | C1 | N | 122.2° | 120.0° |
| O1 | C1 | CA2 | 122.2° | 120.0° |
| N | C1 | CA2 | 115.5° | 120.0° |
| C1 | N | H | 112.1° | 120.0° |
| C1 | CA2 | C2 | 114.0° | 109.5° |
| C1 | CA2 | HA21 | 110.6° | 109.4° |
| C1 | CA2 | HA22 | 110.5° | 109.5° |
| C2 | CA2 | HA21 | 110.6° | 109.5° |
| C2 | CA2 | HA22 | 110.5° | 109.5° |
| CA2 | C2 | O2 | 122.7° | 120.0° |
| CA2 | C2 | O3 | 115.6° | 120.0° |
| HA21 | CA2 | HA22 | 99.7° | 109.5° |
| O2 | C2 | O3 | 121.8° | 119.9° |
| C2 | O2 | HO2 | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SG | CB2 | CA1 | HB21 | 125.3° | 120.0° |
| SG | CB2 | CA1 | HB22 | 125.3° | 120.0° |
| SG | CB2 | HB21 | HB22 | 119.2° | 120.0° |
| SG | CB2 | CA1 | CB1 | 156.6° | 180.0° |
| SG | CB2 | CA1 | N | 87.0° | 60.0° |
| SG | CB2 | CA1 | HA1 | 32.2° | 60.0° |
| HSG | SG | CB2 | CA1 | 180.0° | 180.0° |
| HSG | SG | CB2 | HB21 | 54.7° | 60.0° |
| HSG | SG | CB2 | HB22 | 54.7° | 60.0° |
| CA1 | CB2 | HB21 | HB22 | 119.1° | 120.0° |
| CB2 | CA1 | CB1 | N | 123.3° | 120.0° |
| CB2 | CA1 | CB1 | HA1 | 117.7° | 120.0° |
| CB2 | CA1 | N | HA1 | 117.8° | 119.9° |
| CB2 | CA1 | CB1 | CG | 173.1° | 175.0° |
| CB2 | CA1 | CB1 | HB11 | 47.8° | 55.0° |
| CB2 | CA1 | CB1 | HB12 | 61.6° | 65.0° |
| CB2 | CA1 | N | C1 | 141.5° | 85.0° |
| CB2 | CA1 | N | H | 38.5° | 95.0° |
| HB21 | CB2 | CA1 | CB1 | 31.3° | 60.0° |
| HB21 | CB2 | CA1 | N | 147.7° | 60.0° |
| HB21 | CB2 | CA1 | HA1 | 93.1° | NaN° |
| HB22 | CB2 | CA1 | CB1 | 78.1° | 60.0° |
| HB22 | CB2 | CA1 | N | 38.3° | 180.0° |
| HB22 | CB2 | CA1 | HA1 | 157.5° | 60.0° |
| CB1 | CA1 | N | HA1 | 124.4° | 120.0° |
| CA1 | CB1 | CG | HB11 | 125.3° | 120.0° |
| CA1 | CB1 | CG | HB12 | 125.3° | 119.9° |
| CA1 | CB1 | HB11 | HB12 | 116.7° | 120.0° |
| CA1 | CB1 | CG | CD1 | 70.1° | 90.0° |
| CA1 | CB1 | CG | CD2 | 113.1° | 90.2° |
| CB1 | CA1 | N | C1 | 100.6° | 155.0° |
| CB1 | CA1 | N | H | 79.3° | 25.0° |
| N | CA1 | CB1 | CG | 63.5° | 65.0° |
| N | CA1 | CB1 | HB11 | 171.2° | 175.0° |
| N | CA1 | CB1 | HB12 | 61.7° | 55.0° |
| CA1 | N | C1 | O1 | 5.0° | 0.0° |
| CA1 | N | C1 | H | 179.9° | 180.0° |
| CA1 | N | C1 | CA2 | 178.3° | 180.0° |
| HA1 | CA1 | CB1 | CG | 55.5° | 55.0° |
| HA1 | CA1 | CB1 | HB11 | 69.8° | 65.0° |
| HA1 | CA1 | CB1 | HB12 | 179.3° | 175.0° |
| HA1 | CA1 | N | C1 | 23.7° | 35.0° |
| HA1 | CA1 | N | H | 156.3° | 145.0° |
| CG | CB1 | HB11 | HB12 | 116.7° | 120.0° |
| CB1 | CG | CD1 | CD2 | 176.9° | 179.8° |
| CB1 | CG | CD1 | CE1 | 177.8° | 180.0° |
| CB1 | CG | CD1 | HD1 | 2.2° | 0.0° |
| CB1 | CG | CD2 | CE2 | 179.9° | 179.8° |
| CB1 | CG | CD2 | HD2 | 0.1° | 0.2° |
| HB11 | CB1 | CG | CD1 | 55.2° | 30.0° |
| HB11 | CB1 | CG | CD2 | 121.6° | 149.7° |
| HB12 | CB1 | CG | CD1 | 164.6° | 150.0° |
| HB12 | CB1 | CG | CD2 | 12.2° | 29.7° |
| CG | CD1 | CE1 | HD1 | 179.9° | 180.0° |
| CD1 | CG | CD2 | CE2 | 3.1° | 0.5° |
| CD1 | CG | CD2 | HD2 | 176.8° | 179.9° |
| CG | CD1 | CE1 | CZ | 1.2° | 0.1° |
| CG | CD1 | CE1 | HE1 | 178.8° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.9° | 0.2° |
| CD2 | CG | CD1 | HD1 | 179.0° | 179.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 3.2° | 0.4° |
| CG | CD2 | CE2 | HE2 | 176.8° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 1.1° | 0.1° |
| CD1 | CE1 | CZ | HZ | 178.8° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 178.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 1.2° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 1.1° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 178.9° | 179.8° |
| HD2 | CD2 | CE2 | CZ | 176.7° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 3.3° | 0.1° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 178.9° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 178.9° | 180.0° |
| HE1 | CE1 | CZ | HZ | 1.2° | 0.0° |
| HE2 | CE2 | CZ | HZ | 1.1° | 0.0° |
| O1 | C1 | N | CA2 | 176.8° | 180.0° |
| O1 | C1 | N | H | 175.1° | 180.0° |
| O1 | C1 | CA2 | C2 | 107.6° | 0.0° |
| O1 | C1 | CA2 | HA21 | 17.7° | 120.0° |
| O1 | C1 | CA2 | HA22 | 127.2° | 120.0° |
| N | C1 | CA2 | C2 | 69.2° | 180.0° |
| N | C1 | CA2 | HA21 | 165.5° | 60.0° |
| N | C1 | CA2 | HA22 | 56.1° | 59.9° |
| CA2 | C1 | N | H | 1.7° | 0.0° |
| C1 | CA2 | C2 | HA21 | 125.3° | 120.0° |
| C1 | CA2 | C2 | HA22 | 125.3° | 120.0° |
| C1 | CA2 | HA21 | HA22 | 116.4° | 120.0° |
| C1 | CA2 | C2 | O2 | 48.3° | 180.0° |
| C1 | CA2 | C2 | O3 | 131.4° | 0.0° |
| C2 | CA2 | HA21 | HA22 | 116.4° | 120.0° |
| CA2 | C2 | O2 | O3 | 179.7° | 180.0° |
| CA2 | C2 | O2 | HO2 | 180.0° | 180.0° |
| HA21 | CA2 | C2 | O2 | 173.7° | 60.0° |
| HA21 | CA2 | C2 | O3 | 6.1° | 120.0° |
| HA22 | CA2 | C2 | O2 | 76.9° | 60.0° |
| HA22 | CA2 | C2 | O3 | 103.4° | 120.0° |
| O3 | C2 | O2 | HO2 | 0.3° | 0.1° |
