NO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.22Å | 1.23Å | |
| C | CD1 | sing | 1.47Å | 1.46Å | |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CG | CD1 | doub | 1.36Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.42Å | 1.40Å | Aromatic |
| CD1 | NE1 | sing | 1.38Å | 1.47Å | Aromatic |
| NE1 | CE2 | sing | 1.37Å | 1.44Å | Aromatic |
| CD2 | CE2 | sing | 1.41Å | 1.43Å | Aromatic |
| CD2 | CE3 | doub | 1.40Å | 1.61Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.38Å | Aromatic |
| CE3 | CZ3 | sing | 1.36Å | 1.29Å | Aromatic |
| CE3 | CF | sing | 1.51Å | 1.36Å | |
| CZ2 | CH2 | sing | 1.38Å | 1.41Å | Aromatic |
| CZ3 | CH2 | doub | 1.39Å | 1.51Å | Aromatic |
| CF | OH | sing | 1.43Å | 1.56Å | |
| C | OXT | sing | 1.35Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CB | HB3C | sing | 1.09Å | 1.10Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CF | HF1C | sing | 1.09Å | 1.10Å | |
| CF | HF2C | sing | 1.09Å | 1.10Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| OH | HH | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CD1 | 127.0° | 120.0° |
| O | C | OXT | 116.5° | 120.0° |
| C | CD1 | CG | 125.6° | 125.4° |
| C | CD1 | NE1 | 121.6° | 125.4° |
| CD1 | C | OXT | 116.5° | 120.0° |
| CB | CG | CD1 | 127.9° | 126.2° |
| CB | CG | CD2 | 129.3° | 126.1° |
| CG | CB | HB1C | 109.5° | 109.5° |
| CG | CB | HB2C | 109.5° | 109.5° |
| CG | CB | HB3C | 109.5° | 109.5° |
| CD1 | CG | CD2 | 102.5° | 107.7° |
| CG | CD1 | NE1 | 112.5° | 109.1° |
| CG | CD2 | CE2 | 115.8° | 106.9° |
| CG | CD2 | CE3 | 137.4° | 133.4° |
| CD1 | NE1 | CE2 | 106.2° | 108.8° |
| CD1 | NE1 | HE1 | 126.9° | 125.6° |
| NE1 | CE2 | CD2 | 102.7° | 107.4° |
| NE1 | CE2 | CZ2 | 121.9° | 133.2° |
| CE2 | NE1 | HE1 | 126.9° | 125.6° |
| CE2 | CD2 | CE3 | 106.8° | 119.7° |
| CD2 | CE2 | CZ2 | 135.3° | 119.4° |
| CD2 | CE3 | CZ3 | 119.4° | 119.8° |
| CD2 | CE3 | CF | 114.5° | 120.1° |
| CE2 | CZ2 | CH2 | 114.0° | 119.8° |
| CE2 | CZ2 | HZ2 | 123.0° | 120.1° |
| CZ3 | CE3 | CF | 125.9° | 120.1° |
| CE3 | CZ3 | CH2 | 126.5° | 120.6° |
| CE3 | CZ3 | HZ3 | 116.7° | 119.7° |
| CE3 | CF | OH | 106.2° | 109.5° |
| CE3 | CF | HF1C | 110.6° | 109.5° |
| CE3 | CF | HF2C | 111.3° | 109.5° |
| CZ2 | CH2 | CZ3 | 117.5° | 120.6° |
| CH2 | CZ2 | HZ2 | 123.0° | 120.1° |
| CZ2 | CH2 | HH2 | 121.3° | 119.7° |
| CH2 | CZ3 | HZ3 | 116.8° | 119.7° |
| CZ3 | CH2 | HH2 | 121.3° | 119.7° |
| OH | CF | HF1C | 110.6° | 109.5° |
| OH | CF | HF2C | 111.3° | 109.4° |
| CF | OH | HH | 109.5° | 114.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| HB1C | CB | HB2C | 109.4° | 109.5° |
| HB1C | CB | HB3C | 109.5° | 109.5° |
| HB2C | CB | HB3C | 109.5° | 109.5° |
| HF1C | CF | HF2C | 107.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CD1 | OXT | 180.0° | 179.7° |
| O | C | CD1 | CG | 5.8° | 0.0° |
| O | C | CD1 | NE1 | 178.9° | 180.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CD1 | CG | CB | 10.0° | 0.0° |
| C | CD1 | CG | NE1 | 173.7° | 180.0° |
| C | CD1 | CG | CD2 | 175.3° | 179.8° |
| C | CD1 | NE1 | CE2 | 178.2° | 180.0° |
| C | CD1 | NE1 | HE1 | 1.8° | 0.0° |
| CD1 | C | OXT | HXT | 180.0° | 179.7° |
| CB | CG | CD1 | CD2 | 174.7° | 179.8° |
| CB | CG | CD1 | NE1 | 176.3° | 180.0° |
| CB | CG | CD2 | CE2 | 172.8° | 179.9° |
| CB | CG | CD2 | CE3 | 9.6° | 0.0° |
| CG | CB | HB1C | HB2C | 120.0° | 120.0° |
| CG | CB | HB1C | HB3C | 120.0° | 120.0° |
| CG | CB | HB2C | HB3C | 120.0° | 120.0° |
| CG | CD1 | NE1 | CE2 | 4.2° | 0.0° |
| CD1 | CG | CD2 | CE2 | 1.8° | 0.4° |
| CD1 | CG | CD2 | CE3 | 175.8° | 179.7° |
| CG | CD1 | C | OXT | 174.2° | 179.7° |
| CD1 | CG | CB | HB1C | 131.1° | 90.0° |
| CD1 | CG | CB | HB2C | 108.9° | 150.0° |
| CD1 | CG | CB | HB3C | 11.1° | 30.0° |
| CG | CD1 | NE1 | HE1 | 175.7° | 180.0° |
| CD2 | CG | CD1 | NE1 | 1.6° | 0.2° |
| CG | CD2 | CE2 | NE1 | 4.3° | 0.4° |
| CG | CD2 | CE2 | CE3 | 178.3° | 179.9° |
| CG | CD2 | CE2 | CZ2 | 173.0° | 179.8° |
| CG | CD2 | CE3 | CZ3 | 174.9° | 180.0° |
| CG | CD2 | CE3 | CF | 10.0° | 0.0° |
| CD2 | CG | CB | HB1C | 55.6° | 90.3° |
| CD2 | CG | CB | HB2C | 64.4° | 29.7° |
| CD2 | CG | CB | HB3C | 175.6° | 149.7° |
| CD1 | NE1 | CE2 | HE1 | 180.0° | 180.0° |
| CD1 | NE1 | CE2 | CD2 | 4.8° | 0.3° |
| CD1 | NE1 | CE2 | CZ2 | 173.0° | 179.9° |
| NE1 | CD1 | C | OXT | 1.1° | 0.3° |
| NE1 | CE2 | CD2 | CZ2 | 177.3° | 179.8° |
| NE1 | CE2 | CD2 | CE3 | 174.0° | 179.7° |
| NE1 | CE2 | CZ2 | CH2 | 177.7° | 180.0° |
| NE1 | CE2 | CZ2 | HZ2 | 2.3° | 0.1° |
| CE2 | CD2 | CE3 | CZ3 | 7.3° | 0.1° |
| CE2 | CD2 | CE3 | CF | 167.8° | 179.9° |
| CD2 | CE2 | CZ2 | CH2 | 5.4° | 0.2° |
| CD2 | CE2 | NE1 | HE1 | 175.2° | 179.7° |
| CD2 | CE2 | CZ2 | HZ2 | 174.6° | 179.7° |
| CE3 | CD2 | CE2 | CZ2 | 8.7° | 0.1° |
| CD2 | CE3 | CZ3 | CF | 174.5° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 4.4° | 0.8° |
| CD2 | CE3 | CF | OH | 59.5° | 180.0° |
| CD2 | CE3 | CZ3 | HZ3 | 175.6° | 180.0° |
| CD2 | CE3 | CF | HF1C | 179.5° | 60.0° |
| CD2 | CE3 | CF | HF2C | 61.8° | 60.0° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 180.0° |
| CE2 | CZ2 | CH2 | CZ3 | 0.0° | 0.9° |
| CZ2 | CE2 | NE1 | HE1 | 7.0° | 0.1° |
| CE2 | CZ2 | CH2 | HH2 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.3° | 1.2° |
| CE3 | CZ3 | CH2 | HZ3 | 180.0° | 179.2° |
| CZ3 | CE3 | CF | OH | 115.3° | 0.0° |
| CZ3 | CE3 | CF | HF1C | 4.7° | 120.0° |
| CZ3 | CE3 | CF | HF2C | 123.5° | 120.0° |
| CE3 | CZ3 | CH2 | HH2 | 179.7° | 179.7° |
| CF | CE3 | CZ3 | CH2 | 170.1° | 179.2° |
| CE3 | CF | OH | HF1C | 120.0° | 120.0° |
| CE3 | CF | OH | HF2C | 121.2° | 120.0° |
| CF | CE3 | CZ3 | HZ3 | 9.9° | 0.0° |
| CE3 | CF | HF1C | HF2C | 121.3° | 120.0° |
| CE3 | CF | OH | HH | 113.0° | 180.0° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 179.0° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.7° | 179.6° |
| CZ3 | CH2 | CZ2 | HZ2 | 180.0° | 179.0° |
| OH | CF | HF1C | HF2C | 121.4° | 120.0° |
| HB1C | CB | HB2C | HB3C | 120.0° | 120.0° |
| HZ2 | CZ2 | CH2 | HH2 | 0.0° | 0.0° |
| HZ3 | CZ3 | CH2 | HH2 | 0.3° | 0.6° |
| HF1C | CF | OH | HH | 7.0° | 60.0° |
| HF2C | CF | OH | HH | 125.8° | 60.1° |
