PDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| C | CA | sing | 1.53Å | 1.58Å | |
| C | H1 | sing | 1.09Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.08Å | |
| O | HO | sing | 0.97Å | 0.96Å | |
| CA | N | sing | 1.47Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 0.96Å | |
| N | HN | sing | 1.01Å | 0.98Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CB | HB1 | sing | 1.09Å | 1.08Å | |
| CB | HB2 | sing | 1.09Å | 1.08Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.38Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.38Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 111.1° | 109.5° |
| O | C | H1 | 108.7° | 109.5° |
| O | C | H2 | 108.8° | 109.5° |
| C | O | HO | 109.5° | 106.8° |
| CA | C | H1 | 109.4° | 109.5° |
| CA | C | H2 | 109.3° | 109.5° |
| C | CA | N | 105.6° | 109.5° |
| C | CA | CB | 122.2° | 109.5° |
| C | CA | HA | 109.8° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| N | CA | CB | 119.9° | 109.5° |
| N | CA | HA | 109.9° | 109.5° |
| CA | N | HN | 119.0° | 106.7° |
| CA | N | H | 120.5° | 106.7° |
| CB | CA | HA | 87.3° | 109.4° |
| CA | CB | CG | 114.9° | 109.5° |
| CA | CB | HB1 | 108.7° | 109.5° |
| CA | CB | HB2 | 108.8° | 109.5° |
| HN | N | H | 120.5° | 106.6° |
| CG | CB | HB1 | 107.7° | 109.5° |
| CG | CB | HB2 | 107.6° | 109.5° |
| CB | CG | CD1 | 120.7° | 120.0° |
| CB | CG | CD2 | 120.4° | 120.1° |
| HB1 | CB | HB2 | 108.9° | 109.4° |
| CD1 | CG | CD2 | 118.9° | 120.0° |
| CG | CD1 | CE1 | 120.7° | 120.0° |
| CG | CD1 | HD1 | 119.5° | 120.0° |
| CG | CD2 | CE2 | 120.7° | 120.1° |
| CG | CD2 | HD2 | 119.3° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 119.9° | 120.1° |
| CD1 | CE1 | HE1 | 120.1° | 120.0° |
| CE2 | CD2 | HD2 | 119.9° | 120.0° |
| CD2 | CE2 | CZ | 119.9° | 120.0° |
| CD2 | CE2 | HE2 | 120.0° | 120.0° |
| CZ | CE1 | HE1 | 120.0° | 120.0° |
| CE1 | CZ | CE2 | 120.0° | 119.9° |
| CE1 | CZ | HZ | 120.0° | 120.1° |
| CZ | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CZ | HZ | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | H1 | 120.1° | 120.0° |
| O | C | CA | H2 | 120.1° | 120.0° |
| O | C | H1 | H2 | 118.7° | 120.0° |
| O | C | CA | N | 136.4° | 60.0° |
| O | C | CA | CB | 5.6° | 180.0° |
| O | C | CA | HA | 105.2° | 60.0° |
| CA | C | H1 | H2 | 119.8° | 120.0° |
| CA | C | O | HO | 146.6° | 180.0° |
| C | CA | N | CB | 143.0° | 120.1° |
| C | CA | N | HA | 118.3° | 120.0° |
| C | CA | CB | HA | 111.7° | 120.0° |
| C | CA | N | HN | 40.6° | 60.0° |
| C | CA | N | H | 139.4° | 53.7° |
| C | CA | CB | CG | 136.0° | 180.0° |
| C | CA | CB | HB1 | 103.2° | 59.9° |
| C | CA | CB | HB2 | 15.3° | 60.0° |
| H1 | C | O | HO | 26.1° | 59.9° |
| H1 | C | CA | N | 16.3° | 60.0° |
| H1 | C | CA | CB | 125.6° | 60.0° |
| H1 | C | CA | HA | 134.7° | 180.0° |
| H2 | C | O | HO | 93.0° | 60.0° |
| H2 | C | CA | N | 103.6° | 180.0° |
| H2 | C | CA | CB | 114.5° | 60.0° |
| H2 | C | CA | HA | 14.9° | 60.0° |
| N | CA | CB | HA | 111.5° | 120.0° |
| CA | N | HN | H | 180.0° | 113.7° |
| N | CA | CB | CG | 87.2° | 59.9° |
| N | CA | CB | HB1 | 33.6° | 180.0° |
| N | CA | CB | HB2 | 152.2° | 60.1° |
| CB | CA | N | HN | 102.5° | 60.1° |
| CB | CA | N | H | 77.5° | 173.8° |
| CA | CB | CG | HB1 | 121.4° | 120.0° |
| CA | CB | CG | HB2 | 121.4° | 120.0° |
| CA | CB | HB1 | HB2 | 118.4° | 119.9° |
| CA | CB | CG | CD1 | 80.2° | 90.0° |
| CA | CB | CG | CD2 | 99.8° | 90.3° |
| HA | CA | N | HN | 158.9° | 180.0° |
| HA | CA | N | H | 21.1° | 66.3° |
| HA | CA | CB | CG | 24.3° | 60.0° |
| HA | CA | CB | HB1 | 145.1° | 60.1° |
| HA | CA | CB | HB2 | 96.4° | 179.9° |
| CG | CB | HB1 | HB2 | 116.4° | 120.0° |
| CB | CG | CD1 | CD2 | 180.0° | 179.7° |
| CB | CG | CD1 | CE1 | 180.0° | 180.0° |
| CB | CG | CD1 | HD1 | 0.1° | 0.0° |
| CB | CG | CD2 | CE2 | 180.0° | 179.8° |
| CB | CG | CD2 | HD2 | 0.0° | 0.3° |
| HB1 | CB | CG | CD1 | 41.2° | 30.0° |
| HB1 | CB | CG | CD2 | 138.8° | 149.7° |
| HB2 | CB | CG | CD1 | 158.5° | 149.9° |
| HB2 | CB | CG | CD2 | 21.5° | 29.8° |
| CG | CD1 | CE1 | HD1 | 179.9° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.0° | 0.5° |
| CD1 | CG | CD2 | HD2 | 180.0° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.0° |
| CG | CD1 | CE1 | HE1 | 180.0° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.7° |
| CG | CD2 | CE2 | HD2 | 179.9° | 179.5° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.5° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 179.9° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.0° |
| CD1 | CE1 | CZ | HZ | 180.0° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.9° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.1° | 0.1° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.2° |
| CD2 | CE2 | CZ | HE2 | 179.9° | 179.8° |
| CD2 | CE2 | CZ | HZ | 180.0° | 179.8° |
| HD2 | CD2 | CE2 | CZ | 180.0° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.2° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 180.0° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 180.0° | 180.0° |
| HE1 | CE1 | CZ | HZ | 0.1° | 0.0° |
| HE2 | CE2 | CZ | HZ | 0.0° | 0.0° |
