A3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OZ | C1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | NZ | sing | 1.35Å | 1.35Å | |
| CE2 | CD2 | doub | 1.38Å | 1.40Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.41Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CZ | NZ | sing | 1.40Å | 1.42Å | |
| CZ | CE1 | doub | 1.39Å | 1.39Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.49Å | |
| CG | CD1 | doub | 1.38Å | 1.41Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CE1 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | OXT | sing | 1.34Å | 1.33Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| NZ | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OZ | C1 | C2 | 119.5° | 120.0° |
| OZ | C1 | NZ | 124.7° | 120.0° |
| C2 | C1 | NZ | 115.8° | 120.0° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | NZ | CZ | 126.7° | 120.0° |
| C1 | NZ | H11 | 116.6° | 120.0° |
| CD2 | CE2 | CZ | 120.4° | 120.0° |
| CE2 | CD2 | CG | 121.2° | 120.0° |
| CE2 | CD2 | HD2 | 119.4° | 120.0° |
| CD2 | CE2 | HE2 | 119.8° | 120.0° |
| CE2 | CZ | NZ | 123.6° | 120.0° |
| CE2 | CZ | CE1 | 118.6° | 119.8° |
| CZ | CE2 | HE2 | 119.8° | 120.0° |
| CD2 | CG | CB | 120.1° | 119.9° |
| CD2 | CG | CD1 | 117.5° | 120.2° |
| CG | CD2 | HD2 | 119.4° | 120.0° |
| O | C | CA | 120.2° | 120.0° |
| O | C | OXT | 122.0° | 120.0° |
| C | CA | N | 110.1° | 109.4° |
| C | CA | CB | 110.8° | 109.5° |
| CA | C | OXT | 117.9° | 120.0° |
| C | CA | HA | 109.5° | 109.5° |
| N | CA | CB | 106.9° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | HA | 110.3° | 109.5° |
| NZ | CZ | CE1 | 117.7° | 120.1° |
| CZ | NZ | H11 | 116.7° | 120.0° |
| CZ | CE1 | CD1 | 120.5° | 119.9° |
| CZ | CE1 | HE1 | 119.8° | 120.0° |
| CB | CG | CD1 | 122.4° | 119.9° |
| CG | CB | CA | 115.8° | 109.5° |
| CG | CB | HB2 | 107.8° | 109.5° |
| CG | CB | HB3 | 107.9° | 109.5° |
| CG | CD1 | CE1 | 121.8° | 120.1° |
| CG | CD1 | HD1 | 119.1° | 120.0° |
| CB | CA | HA | 109.2° | 109.4° |
| CA | CB | HB2 | 107.9° | 109.5° |
| CA | CB | HB3 | 107.8° | 109.5° |
| CE1 | CD1 | HD1 | 119.1° | 120.0° |
| CD1 | CE1 | HE1 | 119.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.4° |
| H12 | C2 | H14 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OZ | C1 | C2 | NZ | 177.7° | 180.0° |
| OZ | C1 | NZ | CZ | 5.6° | 4.6° |
| OZ | C1 | NZ | H11 | 174.4° | 175.4° |
| OZ | C1 | C2 | H12 | 0.0° | 90.0° |
| OZ | C1 | C2 | H13 | 120.0° | 150.0° |
| OZ | C1 | C2 | H14 | 120.0° | 30.0° |
| C2 | C1 | NZ | CZ | 176.8° | 175.4° |
| C2 | C1 | NZ | H11 | 3.2° | 4.7° |
| C1 | C2 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 120.1° |
| C1 | NZ | CZ | CE2 | 11.4° | 145.0° |
| C1 | NZ | CZ | H11 | 180.0° | 180.0° |
| C1 | NZ | CZ | CE1 | 165.6° | 35.4° |
| NZ | C1 | C2 | H12 | 177.7° | 90.0° |
| NZ | C1 | C2 | H13 | 62.3° | 29.9° |
| NZ | C1 | C2 | H14 | 57.7° | 150.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CE2 | CD2 | CG | HD2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | NZ | 178.6° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 1.7° | 0.4° |
| CE2 | CD2 | CG | CB | 179.6° | 179.9° |
| CE2 | CD2 | CG | CD1 | 1.1° | 0.2° |
| CZ | CE2 | CD2 | CG | 1.4° | 0.1° |
| CE2 | CZ | NZ | CE1 | 176.9° | 179.6° |
| CE2 | CZ | CE1 | CD1 | 1.8° | 0.3° |
| CZ | CE2 | CD2 | HD2 | 178.7° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 178.2° | 179.7° |
| CE2 | CZ | NZ | H11 | 168.6° | 35.0° |
| CD2 | CG | CB | CD1 | 178.4° | 179.7° |
| CD2 | CG | CB | CA | 133.4° | 90.3° |
| CD2 | CG | CD1 | CE1 | 1.3° | 0.3° |
| CD2 | CG | CB | HB2 | 12.5° | 149.7° |
| CD2 | CG | CB | HB3 | 105.7° | 29.7° |
| CD2 | CG | CD1 | HD1 | 178.7° | 179.7° |
| CG | CD2 | CE2 | HE2 | 178.6° | 180.0° |
| O | C | CA | OXT | 179.0° | 180.0° |
| O | C | CA | N | 135.7° | 20.0° |
| O | C | CA | CB | 106.3° | 100.0° |
| O | C | CA | HA | 14.2° | 140.1° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | CB | 120.5° | 120.0° |
| C | CA | N | HA | 120.9° | 120.0° |
| C | CA | CB | CG | 48.3° | 175.0° |
| C | CA | CB | HA | 120.7° | 120.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.0° |
| C | CA | CB | HB2 | 72.6° | 65.0° |
| C | CA | CB | HB3 | 169.2° | 55.0° |
| CA | C | OXT | HXT | 179.0° | 180.0° |
| N | CA | CB | CG | 168.3° | 65.0° |
| N | CA | CB | HA | 119.4° | 120.0° |
| N | CA | C | OXT | 45.3° | 160.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HB2 | 47.3° | 55.0° |
| N | CA | CB | HB3 | 70.8° | 175.0° |
| NZ | CZ | CE1 | CD1 | 178.9° | 180.0° |
| NZ | CZ | CE1 | HE1 | 1.1° | 0.1° |
| NZ | CZ | CE2 | HE2 | 1.4° | 0.1° |
| CZ | CE1 | CD1 | CG | 1.7° | 0.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 178.3° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 178.3° | 179.7° |
| CE1 | CZ | NZ | H11 | 14.5° | 144.6° |
| CG | CB | CA | HB2 | 120.9° | 120.0° |
| CG | CB | CA | HB3 | 120.9° | 120.0° |
| CB | CG | CD1 | CE1 | 179.7° | 180.0° |
| CG | CB | CA | HA | 72.4° | 55.0° |
| CG | CB | HB2 | HB3 | 117.1° | 120.0° |
| CB | CG | CD1 | HD1 | 0.3° | 0.0° |
| CB | CG | CD2 | HD2 | 0.5° | 0.0° |
| CD1 | CG | CB | CA | 48.2° | 90.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CB | HB2 | 169.1° | 30.0° |
| CD1 | CG | CB | HB3 | 72.7° | 150.0° |
| CD1 | CG | CD2 | HD2 | 178.9° | 179.7° |
| CG | CD1 | CE1 | HE1 | 178.3° | 180.0° |
| CB | CA | C | OXT | 72.7° | 80.0° |
| CB | CA | N | H | 59.5° | 60.0° |
| CB | CA | N | H2 | 179.5° | 64.0° |
| CA | CB | HB2 | HB3 | 117.1° | 120.0° |
| OXT | C | CA | HA | 166.8° | 40.0° |
| H | N | CA | HA | 59.0° | 180.0° |
| H2 | N | CA | HA | 60.9° | 56.0° |
| HA | CA | CB | HB2 | 166.7° | 175.0° |
| HA | CA | CB | HB3 | 48.5° | 65.0° |
| HD1 | CD1 | CE1 | HE1 | 1.7° | 0.0° |
| HD2 | CD2 | CE2 | HE2 | 1.4° | 0.1° |
| H12 | C2 | H13 | H14 | 119.9° | 120.0° |
