B3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.51Å | 1.48Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| CG | CD2 | doub | 1.34Å | 1.35Å | Aromatic |
| CG | ND1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD2 | NE2 | sing | 1.34Å | 1.36Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| NE2 | CE1 | doub | 1.31Å | 1.32Å | Aromatic |
| CE1 | ND1 | sing | 1.36Å | 1.32Å | Aromatic |
| CE1 | NT | sing | 1.38Å | 1.42Å | |
| ND1 | HND1 | sing | 0.97Å | 1.00Å | |
| NT | HNT | sing | 0.97Å | 1.00Å | |
| NT | HNTA | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | CB | 113.8° | 109.5° |
| N | CA | C | 108.1° | 109.5° |
| N | CA | HA | 109.0° | 109.5° |
| H | N | H2 | 109.5° | 110.9° |
| CB | CA | C | 113.7° | 109.4° |
| CB | CA | HA | 102.8° | 109.5° |
| CA | CB | CG | 112.9° | 109.4° |
| CA | CB | HB | 108.3° | 109.5° |
| CA | CB | HBA | 108.4° | 109.5° |
| C | CA | HA | 109.1° | 109.5° |
| CA | C | OXT | 114.1° | 120.0° |
| CA | C | O | 123.5° | 120.0° |
| CG | CB | HB | 108.4° | 109.5° |
| CG | CB | HBA | 108.4° | 109.4° |
| CB | CG | CD2 | 134.0° | 126.5° |
| CB | CG | ND1 | 118.4° | 126.5° |
| HB | CB | HBA | 110.5° | 109.5° |
| CD2 | CG | ND1 | 107.6° | 106.9° |
| CG | CD2 | NE2 | 105.7° | 108.3° |
| CG | CD2 | HD2 | 127.2° | 125.8° |
| CG | ND1 | CE1 | 108.4° | 107.0° |
| CG | ND1 | HND1 | 125.8° | 126.5° |
| NE2 | CD2 | HD2 | 127.1° | 125.8° |
| CD2 | NE2 | CE1 | 110.3° | 109.3° |
| NE2 | CE1 | ND1 | 108.1° | 108.4° |
| NE2 | CE1 | NT | 129.6° | 125.8° |
| ND1 | CE1 | NT | 122.3° | 125.8° |
| CE1 | ND1 | HND1 | 125.8° | 126.5° |
| CE1 | NT | HNT | 109.5° | 120.0° |
| CE1 | NT | HNTA | 109.5° | 120.0° |
| HNT | NT | HNTA | 109.5° | 120.0° |
| OXT | C | O | 122.4° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | C | 124.4° | 120.0° |
| N | CA | CB | HA | 117.7° | 120.0° |
| N | CA | C | HA | 118.4° | 120.0° |
| N | CA | CB | CG | 71.1° | 65.0° |
| N | CA | CB | HB | 168.9° | 55.0° |
| N | CA | CB | HBA | 49.0° | 175.1° |
| N | CA | C | OXT | 5.8° | 160.0° |
| N | CA | C | O | 173.8° | 20.0° |
| H | N | CA | CB | 180.0° | 176.1° |
| H | N | CA | C | 52.6° | 63.9° |
| H | N | CA | HA | 65.9° | 56.1° |
| H2 | N | CA | CB | 60.0° | 60.1° |
| H2 | N | CA | C | 67.4° | 59.9° |
| H2 | N | CA | HA | 174.1° | 179.9° |
| CB | CA | C | HA | 114.1° | 120.0° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 118.6° | 120.1° |
| CA | CB | CG | CD2 | 29.3° | 85.1° |
| CA | CB | CG | ND1 | 150.7° | 95.3° |
| CB | CA | C | OXT | 133.3° | 80.0° |
| CB | CA | C | O | 46.3° | 100.0° |
| C | CA | CB | CG | 53.4° | 175.0° |
| C | CA | CB | HB | 66.6° | 65.0° |
| C | CA | CB | HBA | 173.4° | 55.1° |
| CA | C | OXT | O | 179.6° | 180.0° |
| CA | C | OXT | HXT | 179.6° | 180.0° |
| HA | CA | CB | CG | 171.2° | 55.0° |
| HA | CA | CB | HB | 51.2° | 175.0° |
| HA | CA | CB | HBA | 68.8° | 64.9° |
| HA | CA | C | OXT | 112.6° | 40.0° |
| HA | CA | C | O | 67.8° | 140.0° |
| CG | CB | HB | HBA | 118.6° | 120.0° |
| CB | CG | CD2 | ND1 | 180.0° | 179.7° |
| CB | CG | CD2 | NE2 | 180.0° | 180.0° |
| CB | CG | CD2 | HD2 | 0.0° | 0.1° |
| CB | CG | ND1 | CE1 | 179.8° | 179.9° |
| CB | CG | ND1 | HND1 | 0.1° | 0.0° |
| HB | CB | CG | CD2 | 149.3° | 34.9° |
| HB | CB | CG | ND1 | 30.7° | 144.7° |
| HBA | CB | CG | CD2 | 90.7° | 155.0° |
| HBA | CB | CG | ND1 | 89.3° | 24.7° |
| CG | CD2 | NE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | NE2 | CE1 | 0.2° | 0.0° |
| CD2 | CG | ND1 | CE1 | 0.1° | 0.4° |
| CD2 | CG | ND1 | HND1 | 179.9° | 179.7° |
| ND1 | CG | CD2 | NE2 | 0.1° | 0.3° |
| ND1 | CG | CD2 | HD2 | 180.0° | 179.8° |
| CG | ND1 | CE1 | NE2 | 0.3° | 0.4° |
| CG | ND1 | CE1 | HND1 | 180.0° | 179.9° |
| CG | ND1 | CE1 | NT | 180.0° | 179.8° |
| CD2 | NE2 | CE1 | ND1 | 0.3° | 0.3° |
| CD2 | NE2 | CE1 | NT | 180.0° | 180.0° |
| HD2 | CD2 | NE2 | CE1 | 179.8° | 180.0° |
| NE2 | CE1 | ND1 | NT | 179.7° | 179.7° |
| NE2 | CE1 | ND1 | HND1 | 179.8° | 179.7° |
| NE2 | CE1 | NT | HNT | 0.0° | 0.0° |
| NE2 | CE1 | NT | HNTA | 120.0° | 179.9° |
| ND1 | CE1 | NT | HNT | 179.7° | 179.7° |
| ND1 | CE1 | NT | HNTA | 60.3° | 0.4° |
| NT | CE1 | ND1 | HND1 | 0.0° | 0.0° |
| CE1 | NT | HNT | HNTA | 120.0° | 179.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
