NDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CD1 | CE1 | doub | 1.38Å | 1.40Å | Aromatic |
| CD1 | CG | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | sing | 1.38Å | 1.38Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CZ | CE2 | doub | 1.38Å | 1.40Å | Aromatic |
| CZ | HZ | sing | 1.08Å | 1.10Å | |
| CE2 | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CD2 | CG | doub | 1.38Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CG | CB | sing | 1.51Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.24Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | C2 | sing | 1.35Å | 1.33Å | |
| N | H | sing | 0.97Å | 1.02Å | |
| C2 | O2' | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.49Å | 1.53Å | |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C1 | O2 | doub | 1.21Å | 1.22Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE1 | CD1 | CG | 120.0° | 120.0° |
| CE1 | CD1 | HD1 | 120.6° | 120.0° |
| CD1 | CE1 | CZ | 120.0° | 120.0° |
| CD1 | CE1 | HE1 | 120.6° | 120.0° |
| CG | CD1 | HD1 | 119.3° | 120.0° |
| CD1 | CG | CD2 | 120.1° | 120.0° |
| CD1 | CG | CB | 120.1° | 120.0° |
| CZ | CE1 | HE1 | 119.4° | 120.0° |
| CE1 | CZ | CE2 | 119.9° | 120.0° |
| CE1 | CZ | HZ | 119.3° | 120.0° |
| CE2 | CZ | HZ | 120.7° | 120.0° |
| CZ | CE2 | CD2 | 120.1° | 120.0° |
| CZ | CE2 | HE2 | 120.6° | 120.0° |
| CD2 | CE2 | HE2 | 119.3° | 120.0° |
| CE2 | CD2 | CG | 119.8° | 120.0° |
| CE2 | CD2 | HD2 | 119.5° | 120.0° |
| CG | CD2 | HD2 | 120.7° | 120.0° |
| CD2 | CG | CB | 119.8° | 120.0° |
| CG | CB | CA | 111.9° | 109.5° |
| CG | CB | HB3 | 111.3° | 109.5° |
| CG | CB | HB2 | 111.3° | 109.5° |
| CA | CB | HB3 | 111.3° | 109.5° |
| CA | CB | HB2 | 111.3° | 109.4° |
| CB | CA | C | 108.9° | 109.5° |
| CB | CA | N | 108.7° | 109.5° |
| CB | CA | HA | 110.8° | 109.5° |
| HB3 | CB | HB2 | 99.1° | 109.4° |
| C | CA | N | 110.7° | 109.5° |
| C | CA | HA | 108.8° | 109.4° |
| CA | C | O | 121.0° | 120.0° |
| CA | C | OXT | 119.8° | 119.9° |
| N | CA | HA | 109.0° | 109.4° |
| CA | N | C2 | 122.2° | 120.0° |
| CA | N | H | 124.0° | 120.0° |
| O | C | OXT | 119.2° | 120.1° |
| C | OXT | HXT | 119.8° | 119.9° |
| C2 | N | H | 113.8° | 120.0° |
| N | C2 | O2' | 123.0° | 120.0° |
| N | C2 | C1 | 119.0° | 120.0° |
| O2' | C2 | C1 | 117.9° | 120.0° |
| C2 | C1 | O1 | 119.6° | 120.1° |
| C2 | C1 | O2 | 120.6° | 120.0° |
| O1 | C1 | O2 | 119.8° | 119.9° |
| C1 | O1 | HO1 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE1 | CD1 | CG | HD1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.0° |
| CD1 | CE1 | CZ | HZ | 179.9° | 179.9° |
| CE1 | CD1 | CG | CD2 | 0.1° | 0.3° |
| CE1 | CD1 | CG | CB | 178.8° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.1° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.9° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.6° |
| CD1 | CG | CD2 | CB | 178.9° | 179.6° |
| CD1 | CG | CD2 | HD2 | 180.0° | 179.9° |
| CD1 | CG | CB | CA | 92.6° | 90.1° |
| CD1 | CG | CB | HB3 | 32.7° | 30.0° |
| CD1 | CG | CB | HB2 | 142.2° | 150.0° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.0° |
| HD1 | CD1 | CG | CD2 | 179.9° | 179.8° |
| HD1 | CD1 | CG | CB | 1.2° | 0.1° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.9° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 180.0° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 180.0° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.1° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.8° |
| CZ | CE2 | CD2 | CG | 0.1° | 0.5° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 180.0° |
| HZ | CZ | CE2 | CD2 | 180.0° | 179.9° |
| HZ | CZ | CE2 | HE2 | 0.0° | 0.1° |
| CE2 | CD2 | CG | HD2 | 180.0° | 179.5° |
| CE2 | CD2 | CG | CB | 178.9° | 179.8° |
| HE2 | CE2 | CD2 | CG | 180.0° | 179.7° |
| HE2 | CE2 | CD2 | HD2 | 0.1° | 0.2° |
| CD2 | CG | CB | CA | 88.5° | 90.3° |
| CD2 | CG | CB | HB3 | 146.3° | 149.7° |
| CD2 | CG | CB | HB2 | 36.8° | 29.7° |
| HD2 | CD2 | CG | CB | 1.1° | 0.3° |
| CG | CB | CA | HB3 | 125.3° | 120.1° |
| CG | CB | CA | HB2 | 125.3° | 120.0° |
| CG | CB | HB3 | HB2 | 117.2° | 120.0° |
| CG | CB | CA | C | 179.6° | 180.0° |
| CG | CB | CA | N | 59.7° | 59.9° |
| CG | CB | CA | HA | 60.0° | 60.0° |
| CA | CB | HB3 | HB2 | 117.2° | 120.0° |
| CB | CA | C | N | 119.4° | 120.1° |
| CB | CA | C | HA | 120.8° | 120.0° |
| CB | CA | N | HA | 120.8° | 120.0° |
| CB | CA | C | O | 114.0° | 89.9° |
| CB | CA | C | OXT | 65.9° | 90.0° |
| CB | CA | N | C2 | 109.2° | 150.0° |
| CB | CA | N | H | 70.9° | 30.0° |
| HB3 | CB | CA | C | 54.3° | 59.9° |
| HB3 | CB | CA | N | 175.0° | 180.0° |
| HB3 | CB | CA | HA | 65.3° | 60.1° |
| HB2 | CB | CA | C | 55.2° | 60.1° |
| HB2 | CB | CA | N | 65.5° | 60.0° |
| HB2 | CB | CA | HA | 174.8° | 179.9° |
| C | CA | N | HA | 119.6° | 119.9° |
| CA | C | O | OXT | 179.9° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| C | CA | N | C2 | 131.3° | 89.9° |
| C | CA | N | H | 48.7° | 90.1° |
| N | CA | C | O | 5.4° | 150.0° |
| N | CA | C | OXT | 174.7° | 30.1° |
| CA | N | C2 | H | 180.0° | 180.0° |
| CA | N | C2 | O2' | 2.3° | 0.0° |
| CA | N | C2 | C1 | 178.8° | 180.0° |
| HA | CA | C | O | 125.2° | 30.1° |
| HA | CA | C | OXT | 54.9° | 150.0° |
| HA | CA | N | C2 | 11.7° | 30.0° |
| HA | CA | N | H | 168.3° | 150.0° |
| O | C | OXT | HXT | 0.1° | 0.0° |
| N | C2 | O2' | C1 | 178.9° | 180.0° |
| N | C2 | C1 | O1 | 6.1° | 180.0° |
| N | C2 | C1 | O2 | 173.3° | 0.0° |
| H | N | C2 | O2' | 177.7° | 180.0° |
| H | N | C2 | C1 | 1.2° | 0.0° |
| O2' | C2 | C1 | O1 | 172.8° | 0.0° |
| O2' | C2 | C1 | O2 | 7.8° | 180.0° |
| C2 | C1 | O1 | O2 | 179.3° | 180.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O2 | C1 | O1 | HO1 | 0.7° | 0.0° |
