NPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CN | CA | sing | 1.53Å | 1.51Å | |
| CN | HCN1 | sing | 1.09Å | 1.11Å | |
| CN | HCN2 | sing | 1.09Å | 1.12Å | |
| CN | HCN3 | sing | 1.09Å | 1.11Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.51Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.36Å | 1.36Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.46Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.41Å | Aromatic |
| CD1 | HD11 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ1 | doub | 1.36Å | 1.37Å | Aromatic |
| CE1 | HE11 | sing | 1.08Å | 1.10Å | |
| CZ1 | CE2 | sing | 1.40Å | 1.37Å | Aromatic |
| CZ1 | HZ11 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ2 | doub | 1.41Å | 1.40Å | Aromatic |
| CE2 | CD2 | sing | 1.42Å | 1.40Å | Aromatic |
| CZ2 | CH2 | sing | 1.36Å | 1.36Å | Aromatic |
| CZ2 | HZ21 | sing | 1.08Å | 1.10Å | |
| CH2 | CZ3 | doub | 1.39Å | 1.40Å | Aromatic |
| CH2 | HH21 | sing | 1.08Å | 1.10Å | |
| CZ3 | CE3 | sing | 1.36Å | 1.36Å | Aromatic |
| CZ3 | HZ31 | sing | 1.08Å | 1.10Å | |
| CE3 | CD2 | doub | 1.41Å | 1.43Å | Aromatic |
| CE3 | HE31 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.20Å | |
| C | HC | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | CN | HCN1 | 110.3° | 109.4° |
| CA | CN | HCN2 | 111.9° | 109.4° |
| CA | CN | HCN3 | 111.9° | 109.4° |
| CN | CA | CB | 110.3° | 109.5° |
| CN | CA | C | 112.4° | 109.4° |
| CN | CA | HA | 106.3° | 109.4° |
| HCN1 | CN | HCN2 | 111.8° | 109.5° |
| HCN1 | CN | HCN3 | 111.9° | 109.5° |
| HCN2 | CN | HCN3 | 98.5° | 109.5° |
| CB | CA | C | 107.4° | 109.5° |
| CB | CA | HA | 111.3° | 109.5° |
| CA | CB | CG | 108.3° | 109.5° |
| CA | CB | HB1 | 112.6° | 109.5° |
| CA | CB | HB2 | 112.6° | 109.5° |
| C | CA | HA | 109.2° | 109.5° |
| CA | C | O | 120.3° | 120.1° |
| CA | C | HC | 132.2° | 120.0° |
| CG | CB | HB1 | 112.6° | 109.5° |
| CG | CB | HB2 | 112.7° | 109.5° |
| CB | CG | CD1 | 122.2° | 120.1° |
| CB | CG | CD2 | 117.5° | 120.2° |
| HB1 | CB | HB2 | 97.8° | 109.4° |
| CD1 | CG | CD2 | 120.2° | 119.7° |
| CG | CD1 | CE1 | 120.6° | 121.0° |
| CG | CD1 | HD11 | 117.7° | 119.6° |
| CG | CD2 | CE2 | 121.9° | 119.4° |
| CG | CD2 | CE3 | 122.5° | 121.3° |
| CE1 | CD1 | HD11 | 121.7° | 119.4° |
| CD1 | CE1 | CZ1 | 113.7° | 120.9° |
| CD1 | CE1 | HE11 | 124.5° | 119.6° |
| CZ1 | CE1 | HE11 | 121.8° | 119.5° |
| CE1 | CZ1 | CE2 | 133.1° | 119.7° |
| CE1 | CZ1 | HZ11 | 113.5° | 120.2° |
| CE2 | CZ1 | HZ11 | 113.4° | 120.1° |
| CZ1 | CE2 | CZ2 | 126.5° | 121.3° |
| CZ1 | CE2 | CD2 | 110.5° | 119.3° |
| CZ2 | CE2 | CD2 | 122.9° | 119.4° |
| CE2 | CZ2 | CH2 | 118.7° | 119.6° |
| CE2 | CZ2 | HZ21 | 122.3° | 120.2° |
| CE2 | CD2 | CE3 | 115.6° | 119.3° |
| CH2 | CZ2 | HZ21 | 119.0° | 120.2° |
| CZ2 | CH2 | CZ3 | 120.5° | 121.0° |
| CZ2 | CH2 | HH21 | 118.2° | 119.5° |
| CZ3 | CH2 | HH21 | 121.4° | 119.5° |
| CH2 | CZ3 | CE3 | 120.8° | 121.0° |
| CH2 | CZ3 | HZ31 | 121.2° | 119.5° |
| CE3 | CZ3 | HZ31 | 118.0° | 119.5° |
| CZ3 | CE3 | CD2 | 121.4° | 119.7° |
| CZ3 | CE3 | HE31 | 116.8° | 120.2° |
| CD2 | CE3 | HE31 | 121.8° | 120.2° |
| O | C | HC | 107.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | CN | HCN1 | HCN2 | 125.2° | 120.0° |
| CA | CN | HCN1 | HCN3 | 125.3° | 120.0° |
| CA | CN | HCN2 | HCN3 | 117.8° | 120.0° |
| CN | CA | CB | C | 122.8° | 120.0° |
| CN | CA | CB | HA | 117.7° | 119.9° |
| CN | CA | C | HA | 117.7° | 119.9° |
| CN | CA | CB | CG | 50.0° | 60.0° |
| CN | CA | CB | HB1 | 75.2° | 60.1° |
| CN | CA | CB | HB2 | 175.4° | 180.0° |
| CN | CA | C | O | 48.6° | 120.0° |
| CN | CA | C | HC | 131.5° | 60.1° |
| HCN1 | CN | HCN2 | HCN3 | 117.8° | 120.1° |
| HCN1 | CN | CA | CB | 179.9° | 60.0° |
| HCN1 | CN | CA | C | 60.1° | 60.0° |
| HCN1 | CN | CA | HA | 59.3° | 180.0° |
| HCN2 | CN | CA | CB | 54.8° | 60.0° |
| HCN2 | CN | CA | C | 65.1° | 180.0° |
| HCN2 | CN | CA | HA | 175.5° | 60.0° |
| HCN3 | CN | CA | CB | 54.7° | 180.0° |
| HCN3 | CN | CA | C | 174.5° | 60.0° |
| HCN3 | CN | CA | HA | 66.1° | 60.0° |
| CB | CA | C | HA | 120.9° | 120.0° |
| CA | CB | CG | HB1 | 125.3° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 118.6° | 120.0° |
| CA | CB | CG | CD1 | 96.0° | 90.0° |
| CA | CB | CG | CD2 | 81.7° | 90.2° |
| CB | CA | C | O | 72.9° | 120.0° |
| CB | CA | C | HC | 107.1° | 60.0° |
| C | CA | CB | CG | 172.8° | 180.0° |
| C | CA | CB | HB1 | 47.6° | 60.0° |
| C | CA | CB | HB2 | 61.9° | 60.0° |
| CA | C | O | HC | 180.0° | 179.9° |
| HA | CA | CB | CG | 67.7° | 60.0° |
| HA | CA | CB | HB1 | 167.1° | 180.0° |
| HA | CA | CB | HB2 | 57.6° | 60.1° |
| HA | CA | C | O | 166.2° | 0.1° |
| HA | CA | C | HC | 13.8° | 180.0° |
| CG | CB | HB1 | HB2 | 118.6° | 120.0° |
| CB | CG | CD1 | CD2 | 177.6° | 179.8° |
| CB | CG | CD1 | CE1 | 178.5° | 179.9° |
| CB | CG | CD1 | HD11 | 1.5° | 0.0° |
| CB | CG | CD2 | CE2 | 178.7° | 179.8° |
| CB | CG | CD2 | CE3 | 1.7° | 0.5° |
| HB1 | CB | CG | CD1 | 29.3° | 30.0° |
| HB1 | CB | CG | CD2 | 153.1° | 149.7° |
| HB2 | CB | CG | CD1 | 138.7° | 150.0° |
| HB2 | CB | CG | CD2 | 43.6° | 29.8° |
| CG | CD1 | CE1 | HD11 | 180.0° | 179.9° |
| CG | CD1 | CE1 | CZ1 | 0.5° | 0.1° |
| CG | CD1 | CE1 | HE11 | 179.5° | 180.0° |
| CD1 | CG | CD2 | CE2 | 1.0° | 0.4° |
| CD1 | CG | CD2 | CE3 | 179.4° | 179.8° |
| CD2 | CG | CD1 | CE1 | 0.9° | 0.3° |
| CD2 | CG | CD1 | HD11 | 179.1° | 179.8° |
| CG | CD2 | CE2 | CZ1 | 0.5° | 0.3° |
| CG | CD2 | CE2 | CZ2 | 179.6° | 179.7° |
| CG | CD2 | CE2 | CE3 | 179.6° | 179.4° |
| CG | CD2 | CE3 | CZ3 | 179.5° | 179.8° |
| CG | CD2 | CE3 | HE31 | 0.5° | 0.4° |
| CD1 | CE1 | CZ1 | HE11 | 180.0° | 179.9° |
| CD1 | CE1 | CZ1 | CE2 | 0.0° | 0.0° |
| CD1 | CE1 | CZ1 | HZ11 | 180.0° | 180.0° |
| HD11 | CD1 | CE1 | CZ1 | 179.6° | 180.0° |
| HD11 | CD1 | CE1 | HE11 | 0.4° | 0.1° |
| CE1 | CZ1 | CE2 | HZ11 | 180.0° | 180.0° |
| CE1 | CZ1 | CE2 | CZ2 | 179.9° | 179.9° |
| CE1 | CZ1 | CE2 | CD2 | 0.0° | 0.2° |
| HE11 | CE1 | CZ1 | CE2 | 180.0° | 179.9° |
| HE11 | CE1 | CZ1 | HZ11 | 0.0° | 0.1° |
| CZ1 | CE2 | CZ2 | CD2 | 179.9° | 179.9° |
| CZ1 | CE2 | CZ2 | CH2 | 179.9° | 180.0° |
| CZ1 | CE2 | CZ2 | HZ21 | 0.1° | 0.1° |
| CZ1 | CE2 | CD2 | CE3 | 179.9° | 179.7° |
| HZ11 | CZ1 | CE2 | CZ2 | 0.1° | 0.1° |
| HZ11 | CZ1 | CE2 | CD2 | 180.0° | 179.8° |
| CE2 | CZ2 | CH2 | HZ21 | 180.0° | 179.9° |
| CE2 | CZ2 | CH2 | CZ3 | 0.0° | 0.1° |
| CE2 | CZ2 | CH2 | HH21 | 180.0° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 0.0° | 0.4° |
| CD2 | CE2 | CZ2 | CH2 | 0.0° | 0.1° |
| CD2 | CE2 | CZ2 | HZ21 | 180.0° | 179.8° |
| CE2 | CD2 | CE3 | CZ3 | 0.1° | 0.4° |
| CE2 | CD2 | CE3 | HE31 | 179.9° | 179.8° |
| CZ2 | CH2 | CZ3 | HH21 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | CE3 | 0.1° | 0.1° |
| CZ2 | CH2 | CZ3 | HZ31 | 179.9° | 180.0° |
| HZ21 | CZ2 | CH2 | CZ3 | 180.0° | 179.9° |
| HZ21 | CZ2 | CH2 | HH21 | 0.0° | 0.0° |
| CH2 | CZ3 | CE3 | HZ31 | 180.0° | 180.0° |
| CH2 | CZ3 | CE3 | CD2 | 0.1° | 0.2° |
| CH2 | CZ3 | CE3 | HE31 | 179.9° | 180.0° |
| HH21 | CH2 | CZ3 | CE3 | 179.9° | 180.0° |
| HH21 | CH2 | CZ3 | HZ31 | 0.1° | 0.0° |
| CZ3 | CE3 | CD2 | HE31 | 180.0° | 179.8° |
| HZ31 | CZ3 | CE3 | CD2 | 179.8° | 179.8° |
| HZ31 | CZ3 | CE3 | HE31 | 0.1° | 0.1° |
