B3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| C | CB | sing | 1.51Å | 1.48Å | |
| C | OXT | sing | 1.36Å | 1.31Å | |
| CB | CA | sing | 1.54Å | 1.48Å | |
| CB | HB1 | sing | 1.10Å | 1.10Å | |
| CB | HB2 | sing | 1.10Å | 1.10Å | |
| CA | CG | sing | 1.54Å | 1.52Å | |
| CA | N | sing | 1.45Å | 1.46Å | |
| CA | HA | sing | 1.10Å | 1.10Å | |
| N | H | sing | 1.00Å | 1.00Å | |
| N | H2 | sing | 1.00Å | 1.00Å | |
| CG | CD | sing | 1.51Å | 1.54Å | |
| CG | HG2 | sing | 1.10Å | 1.10Å | |
| CG | HG3 | sing | 1.10Å | 1.10Å | |
| CD | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
| CD | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CE2 | CF2 | sing | 1.40Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.09Å | 1.08Å | |
| CF2 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CF2 | HF2 | sing | 1.09Å | 1.08Å | |
| CZ | CF1 | sing | 1.39Å | 1.39Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.39Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CF1 | CE1 | doub | 1.40Å | 1.41Å | Aromatic |
| CF1 | HF1 | sing | 1.09Å | 1.08Å | |
| CE1 | HE1 | sing | 1.09Å | 1.08Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CB | 122.0° | 125.3° |
| O | C | OXT | 122.3° | 122.9° |
| CB | C | OXT | 115.6° | 111.7° |
| C | CB | CA | 113.5° | 113.3° |
| C | CB | HB1 | 108.1° | 106.7° |
| C | CB | HB2 | 107.2° | 109.6° |
| C | OXT | HXT | 109.5° | 115.2° |
| CA | CB | HB1 | 108.2° | 109.7° |
| CA | CB | HB2 | 107.3° | 110.1° |
| CB | CA | CG | 108.3° | 114.8° |
| CB | CA | N | 107.2° | 109.4° |
| CB | CA | HA | 111.3° | 108.7° |
| HB1 | CB | HB2 | 112.6° | 107.2° |
| CG | CA | N | 108.3° | 111.2° |
| CG | CA | HA | 110.2° | 107.2° |
| CA | CG | CD | 116.6° | 115.7° |
| CA | CG | HG2 | 107.1° | 109.3° |
| CA | CG | HG3 | 105.5° | 109.6° |
| N | CA | HA | 111.3° | 105.0° |
| CA | N | H | 109.5° | 118.7° |
| CA | N | H2 | 109.5° | 118.7° |
| H | N | H2 | 109.5° | 121.2° |
| CD | CG | HG2 | 107.2° | 108.1° |
| CD | CG | HG3 | 105.5° | 108.7° |
| CG | CD | CE2 | 121.4° | 119.3° |
| CG | CD | CE1 | 120.6° | 119.3° |
| HG2 | CG | HG3 | 115.2° | 104.8° |
| CE2 | CD | CE1 | 118.0° | 121.4° |
| CD | CE2 | CF2 | 121.3° | 119.3° |
| CD | CE2 | HE2 | 119.4° | 121.3° |
| CD | CE1 | CF1 | 121.3° | 119.3° |
| CD | CE1 | HE1 | 119.3° | 121.2° |
| CF2 | CE2 | HE2 | 119.3° | 119.4° |
| CE2 | CF2 | CZ | 119.9° | 120.0° |
| CE2 | CF2 | HF2 | 120.0° | 119.6° |
| CZ | CF2 | HF2 | 120.1° | 120.3° |
| CF2 | CZ | CF1 | 119.7° | 120.0° |
| CF2 | CZ | OH | 120.9° | 120.0° |
| CF1 | CZ | OH | 119.4° | 120.1° |
| CZ | CF1 | CE1 | 119.8° | 120.0° |
| CZ | CF1 | HF1 | 120.1° | 120.4° |
| CZ | OH | HOH | 109.5° | 110.3° |
| CE1 | CF1 | HF1 | 120.1° | 119.6° |
| CF1 | CE1 | HE1 | 119.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CB | OXT | 177.4° | 178.2° |
| O | C | CB | CA | 77.7° | 30.8° |
| O | C | CB | HB1 | 42.3° | 90.0° |
| O | C | CB | HB2 | 164.0° | 154.2° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CB | CA | HB1 | 120.0° | 119.1° |
| C | CB | CA | HB2 | 118.3° | 123.1° |
| C | CB | HB1 | HB2 | 118.3° | 117.4° |
| C | CB | CA | CG | 161.0° | 59.9° |
| C | CB | CA | N | 82.3° | 65.9° |
| C | CB | CA | HA | 39.6° | 180.0° |
| CB | C | OXT | HXT | 177.4° | 178.2° |
| OXT | C | CB | CA | 104.9° | 151.0° |
| OXT | C | CB | HB1 | 135.1° | 88.2° |
| OXT | C | CB | HB2 | 13.4° | 27.6° |
| CA | CB | HB1 | HB2 | 118.4° | 119.5° |
| CB | CA | CG | N | 116.0° | 124.8° |
| CB | CA | CG | HA | 122.0° | 120.8° |
| CB | CA | N | HA | 122.0° | 116.5° |
| CB | CA | N | H | 100.2° | 121.2° |
| CB | CA | N | H2 | 19.9° | 45.4° |
| CB | CA | CG | CD | 86.4° | 60.8° |
| CB | CA | CG | HG2 | 33.6° | 176.9° |
| CB | CA | CG | HG3 | 156.9° | 62.6° |
| HB1 | CB | CA | CG | 41.0° | 179.0° |
| HB1 | CB | CA | N | 157.7° | 53.2° |
| HB1 | CB | CA | HA | 80.4° | 61.0° |
| HB2 | CB | CA | CG | 80.8° | 63.2° |
| HB2 | CB | CA | N | 35.9° | 171.0° |
| HB2 | CB | CA | HA | 157.9° | 56.8° |
| CG | CA | N | HA | 121.3° | 115.7° |
| CG | CA | N | H | 143.1° | 6.7° |
| CG | CA | N | H2 | 96.8° | 173.3° |
| CA | CG | CD | HG2 | 120.0° | 122.9° |
| CA | CG | CD | HG3 | 116.7° | 123.8° |
| CA | CG | HG2 | HG3 | 117.1° | 117.4° |
| CA | CG | CD | CE2 | 113.3° | 90.0° |
| CA | CG | CD | CE1 | 69.1° | 90.0° |
| CA | N | H | H2 | 120.0° | 166.3° |
| N | CA | CG | CD | 157.6° | 174.4° |
| N | CA | CG | HG2 | 82.4° | 52.1° |
| N | CA | CG | HG3 | 40.9° | 62.3° |
| HA | CA | N | H | 21.8° | 122.4° |
| HA | CA | N | H2 | 141.8° | 71.0° |
| HA | CA | CG | CD | 35.6° | 60.0° |
| HA | CA | CG | HG2 | 155.7° | 62.2° |
| HA | CA | CG | HG3 | 81.1° | 176.6° |
| CD | CG | HG2 | HG3 | 117.1° | 115.9° |
| CG | CD | CE2 | CE1 | 177.7° | 180.0° |
| CG | CD | CE2 | CF2 | 178.7° | 180.0° |
| CG | CD | CE2 | HE2 | 1.3° | 0.0° |
| CG | CD | CE1 | CF1 | 179.7° | 180.0° |
| CG | CD | CE1 | HE1 | 0.3° | 0.0° |
| HG2 | CG | CD | CE2 | 6.7° | 147.2° |
| HG2 | CG | CD | CE1 | 170.9° | 32.8° |
| HG3 | CG | CD | CE2 | 130.0° | 33.9° |
| HG3 | CG | CD | CE1 | 47.6° | 146.1° |
| CD | CE2 | CF2 | HE2 | 180.0° | 180.0° |
| CD | CE2 | CF2 | CZ | 0.1° | 0.1° |
| CD | CE2 | CF2 | HF2 | 179.9° | 180.0° |
| CE2 | CD | CE1 | CF1 | 2.0° | 0.0° |
| CE2 | CD | CE1 | HE1 | 178.0° | 179.9° |
| CE1 | CD | CE2 | CF2 | 1.1° | 0.1° |
| CE1 | CD | CE2 | HE2 | 179.0° | 180.0° |
| CD | CE1 | CF1 | CZ | 1.9° | 0.0° |
| CD | CE1 | CF1 | HE1 | 180.0° | 180.0° |
| CD | CE1 | CF1 | HF1 | 178.1° | 179.9° |
| CE2 | CF2 | CZ | HF2 | 180.0° | 180.0° |
| CE2 | CF2 | CZ | CF1 | 0.3° | NaN° |
| CE2 | CF2 | CZ | OH | 179.8° | 180.0° |
| HE2 | CE2 | CF2 | CZ | 179.9° | 180.0° |
| HE2 | CE2 | CF2 | HF2 | 0.1° | 0.0° |
| CF2 | CZ | CF1 | OH | 179.5° | 180.0° |
| CF2 | CZ | OH | HOH | 37.4° | 46.0° |
| CF2 | CZ | CF1 | CE1 | 0.6° | 0.0° |
| CF2 | CZ | CF1 | HF1 | 179.3° | 179.9° |
| HF2 | CF2 | CZ | CF1 | 179.7° | 180.0° |
| HF2 | CF2 | CZ | OH | 0.2° | 0.1° |
| CF1 | CZ | OH | HOH | 142.1° | 134.0° |
| CZ | CF1 | CE1 | HF1 | 180.0° | 179.9° |
| CZ | CF1 | CE1 | HE1 | 178.2° | 180.0° |
| OH | CZ | CF1 | CE1 | 178.9° | 179.9° |
| OH | CZ | CF1 | HF1 | 1.2° | 0.0° |
| HF1 | CF1 | CE1 | HE1 | 1.9° | 0.1° |
