BCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | 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 | SG | sing | 1.81Å | 1.79Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| SG | CD | sing | 1.81Å | 1.81Å | |
| CD | CE | sing | 1.51Å | 1.51Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| CD | HD3 | sing | 1.09Å | 1.12Å | |
| CE | CZ1 | doub | 1.38Å | 1.39Å | Aromatic |
| CE | CZ2 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ1 | CT1 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ1 | HZ1 | sing | 1.08Å | 1.10Å | |
| CZ2 | CT2 | doub | 1.38Å | 1.40Å | Aromatic |
| CZ2 | HZ2 | sing | 1.08Å | 1.10Å | |
| CT1 | CH | doub | 1.38Å | 1.39Å | Aromatic |
| CT1 | HT1 | sing | 1.08Å | 1.10Å | |
| CT2 | CH | sing | 1.38Å | 1.39Å | Aromatic |
| CT2 | HT2 | sing | 1.08Å | 1.10Å | |
| CH | HH | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.33Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 110.1° | 106.7° |
| CA | N | H2 | 111.9° | 106.7° |
| N | CA | CB | 110.1° | 109.5° |
| N | CA | C | 110.9° | 109.5° |
| N | CA | HA | 107.4° | 109.4° |
| H | N | H2 | 112.0° | 106.7° |
| CB | CA | C | 107.3° | 109.5° |
| CB | CA | HA | 111.0° | 109.5° |
| CA | CB | SG | 115.8° | 109.5° |
| CA | CB | HB2 | 109.9° | 109.5° |
| CA | CB | HB3 | 109.9° | 109.5° |
| C | CA | HA | 110.3° | 109.5° |
| CA | C | O | 121.1° | 120.1° |
| CA | C | OXT | 115.2° | 119.9° |
| SG | CB | HB2 | 109.9° | 109.5° |
| SG | CB | HB3 | 109.9° | 109.4° |
| CB | SG | CD | 100.3° | 100.0° |
| HB2 | CB | HB3 | 100.3° | 109.4° |
| SG | CD | CE | 113.8° | 109.5° |
| SG | CD | HD2 | 110.7° | 109.5° |
| SG | CD | HD3 | 110.7° | 109.4° |
| CE | CD | HD2 | 110.6° | 109.6° |
| CE | CD | HD3 | 110.6° | 109.5° |
| CD | CE | CZ1 | 120.4° | 119.9° |
| CD | CE | CZ2 | 120.8° | 120.1° |
| HD2 | CD | HD3 | 99.6° | 109.4° |
| CZ1 | CE | CZ2 | 118.8° | 120.0° |
| CE | CZ1 | CT1 | 120.9° | 120.0° |
| CE | CZ1 | HZ1 | 119.6° | 120.0° |
| CE | CZ2 | CT2 | 120.8° | 120.0° |
| CE | CZ2 | HZ2 | 119.5° | 120.0° |
| CT1 | CZ1 | HZ1 | 119.6° | 120.0° |
| CZ1 | CT1 | CH | 119.9° | 120.0° |
| CZ1 | CT1 | HT1 | 120.0° | 120.0° |
| CT2 | CZ2 | HZ2 | 119.7° | 120.0° |
| CZ2 | CT2 | CH | 119.9° | 120.0° |
| CZ2 | CT2 | HT2 | 120.3° | 120.0° |
| CH | CT1 | HT1 | 120.1° | 119.9° |
| CT1 | CH | CT2 | 119.8° | 119.9° |
| CT1 | CH | HH | 120.2° | 120.0° |
| CH | CT2 | HT2 | 119.8° | 119.9° |
| CT2 | CH | HH | 119.9° | 120.1° |
| O | C | OXT | 123.7° | 120.0° |
| C | OXT | HXT | 115.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 113.8° |
| N | CA | CB | C | 120.8° | 120.0° |
| N | CA | CB | HA | 118.8° | 119.9° |
| N | CA | C | HA | 118.8° | 119.9° |
| N | CA | CB | SG | 66.5° | 60.0° |
| N | CA | CB | HB2 | 58.7° | 60.1° |
| N | CA | CB | HB3 | 168.2° | 180.0° |
| N | CA | C | O | 30.5° | 30.1° |
| N | CA | C | OXT | 151.6° | 150.0° |
| H | N | CA | CB | 180.0° | 53.7° |
| H | N | CA | C | 61.5° | 173.8° |
| H | N | CA | HA | 59.0° | 66.2° |
| H2 | N | CA | CB | 54.7° | 60.0° |
| H2 | N | CA | C | 173.3° | 60.0° |
| H2 | N | CA | HA | 66.2° | 180.0° |
| CB | CA | C | HA | 120.9° | 120.0° |
| CA | CB | SG | HB2 | 125.3° | 120.1° |
| CA | CB | SG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 115.7° | 120.0° |
| CA | CB | SG | CD | 97.2° | 180.0° |
| CB | CA | C | O | 89.7° | 90.0° |
| CB | CA | C | OXT | 88.2° | 90.0° |
| C | CA | CB | SG | 172.7° | 180.0° |
| C | CA | CB | HB2 | 62.0° | 59.9° |
| C | CA | CB | HB3 | 47.5° | 60.0° |
| CA | C | O | OXT | 177.7° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| HA | CA | CB | SG | 52.2° | 59.9° |
| HA | CA | CB | HB2 | 177.5° | 180.0° |
| HA | CA | CB | HB3 | 73.0° | 60.1° |
| HA | CA | C | O | 149.3° | 150.0° |
| HA | CA | C | OXT | 32.7° | 30.1° |
| SG | CB | HB2 | HB3 | 115.7° | 119.9° |
| CB | SG | CD | CE | 49.1° | 180.0° |
| CB | SG | CD | HD2 | 76.1° | 59.9° |
| CB | SG | CD | HD3 | 174.4° | 60.0° |
| HB2 | CB | SG | CD | 137.5° | 59.9° |
| HB3 | CB | SG | CD | 28.0° | 60.0° |
| SG | CD | CE | HD2 | 125.3° | 120.1° |
| SG | CD | CE | HD3 | 125.3° | 119.9° |
| SG | CD | HD2 | HD3 | 116.5° | 119.9° |
| SG | CD | CE | CZ1 | 121.3° | 90.1° |
| SG | CD | CE | CZ2 | 58.7° | 90.3° |
| CE | CD | HD2 | HD3 | 116.4° | 120.0° |
| CD | CE | CZ1 | CZ2 | 180.0° | 179.6° |
| CD | CE | CZ1 | CT1 | 179.9° | 180.0° |
| CD | CE | CZ1 | HZ1 | 0.1° | 0.1° |
| CD | CE | CZ2 | CT2 | 179.9° | 179.8° |
| CD | CE | CZ2 | HZ2 | 0.1° | 0.4° |
| HD2 | CD | CE | CZ1 | 4.0° | 30.0° |
| HD2 | CD | CE | CZ2 | 176.0° | 149.6° |
| HD3 | CD | CE | CZ1 | 113.4° | 150.0° |
| HD3 | CD | CE | CZ2 | 66.6° | 29.6° |
| CE | CZ1 | CT1 | HZ1 | 179.9° | 179.9° |
| CZ1 | CE | CZ2 | CT2 | 0.1° | 0.6° |
| CZ1 | CE | CZ2 | HZ2 | 179.9° | 180.0° |
| CE | CZ1 | CT1 | CH | 0.1° | 0.1° |
| CE | CZ1 | CT1 | HT1 | 180.0° | 179.9° |
| CZ2 | CE | CZ1 | CT1 | 0.1° | 0.4° |
| CZ2 | CE | CZ1 | HZ1 | 179.9° | 179.7° |
| CE | CZ2 | CT2 | HZ2 | 180.0° | 179.4° |
| CE | CZ2 | CT2 | CH | 0.1° | 0.6° |
| CE | CZ2 | CT2 | HT2 | 180.0° | 179.7° |
| CZ1 | CT1 | CH | HT1 | 179.9° | 180.0° |
| CZ1 | CT1 | CH | CT2 | 0.1° | 0.0° |
| CZ1 | CT1 | CH | HH | 179.9° | 180.0° |
| HZ1 | CZ1 | CT1 | CH | 179.9° | 180.0° |
| HZ1 | CZ1 | CT1 | HT1 | 0.1° | 0.0° |
| CZ2 | CT2 | CH | CT1 | 0.1° | 0.3° |
| CZ2 | CT2 | CH | HT2 | 179.9° | 179.8° |
| CZ2 | CT2 | CH | HH | 179.9° | 179.8° |
| HZ2 | CZ2 | CT2 | CH | 179.9° | 180.0° |
| HZ2 | CZ2 | CT2 | HT2 | 0.1° | 0.3° |
| CT1 | CH | CT2 | HH | 180.0° | 180.0° |
| CT1 | CH | CT2 | HT2 | 180.0° | 180.0° |
| HT1 | CT1 | CH | CT2 | 180.0° | 180.0° |
| HT1 | CT1 | CH | HH | 0.1° | 0.0° |
| HT2 | CT2 | CH | HH | 0.1° | 0.0° |
| O | C | OXT | HXT | 2.1° | 0.0° |
