A1H2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH2 | CZ2 | doub | 1.38Å | 1.39Å | Aromatic |
| CH2 | CZ3 | sing | 1.38Å | 1.39Å | Aromatic |
| CZ2 | CE2 | sing | 1.40Å | 1.33Å | Aromatic |
| CZ3 | CE3 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | NE1 | sing | 1.40Å | 1.34Å | |
| CE2 | CD2 | doub | 1.39Å | 1.35Å | Aromatic |
| NE1 | CD1 | sing | 1.47Å | 1.48Å | |
| CE3 | CD2 | sing | 1.38Å | 1.33Å | Aromatic |
| CD2 | CG | sing | 1.51Å | 1.39Å | |
| CD1 | CG | sing | 1.54Å | 1.54Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.35Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | H4 | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD1 | H6 | sing | 1.09Å | 1.10Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CZ2 | CH2 | CZ3 | 118.2° | 120.2° |
| CH2 | CZ2 | CE2 | 121.6° | 120.3° |
| CZ2 | CH2 | HH2 | 120.9° | 119.9° |
| CH2 | CZ2 | HZ2 | 119.2° | 119.9° |
| CH2 | CZ3 | CE3 | 118.2° | 119.9° |
| CH2 | CZ3 | HZ3 | 120.9° | 120.1° |
| CZ3 | CH2 | HH2 | 120.9° | 119.9° |
| CZ2 | CE2 | NE1 | 128.8° | 129.4° |
| CZ2 | CE2 | CD2 | 120.1° | 119.0° |
| CE2 | CZ2 | HZ2 | 119.2° | 119.8° |
| CZ3 | CE3 | CD2 | 121.2° | 120.1° |
| CZ3 | CE3 | HE3 | 119.4° | 119.9° |
| CE3 | CZ3 | HZ3 | 120.9° | 120.1° |
| NE1 | CE2 | CD2 | 111.1° | 111.6° |
| CE2 | NE1 | CD1 | 109.4° | 110.1° |
| CE2 | NE1 | HE1 | 109.5° | 125.0° |
| CE2 | CD2 | CE3 | 120.7° | 120.5° |
| CE2 | CD2 | CG | 111.3° | 108.6° |
| NE1 | CD1 | CG | 101.3° | 105.0° |
| NE1 | CD1 | HD1 | 111.5° | 110.3° |
| NE1 | CD1 | H6 | 111.5° | 110.5° |
| CD1 | NE1 | HE1 | 109.5° | 124.9° |
| CE3 | CD2 | CG | 127.9° | 131.0° |
| CD2 | CE3 | HE3 | 119.4° | 119.9° |
| CD2 | CG | CD1 | 105.1° | 104.6° |
| CD2 | CG | CB | 108.9° | 110.5° |
| CD2 | CG | H4 | 112.6° | 110.4° |
| CD1 | CG | CB | 109.5° | 110.4° |
| CD1 | CG | H4 | 110.3° | 110.4° |
| CG | CD1 | HD1 | 111.4° | 110.3° |
| CG | CD1 | H6 | 111.5° | 110.4° |
| CG | CB | CA | 107.6° | 109.5° |
| CG | CB | HB2 | 109.9° | 109.5° |
| CG | CB | HB3 | 109.9° | 109.5° |
| CB | CG | H4 | 110.4° | 110.4° |
| CB | CA | N | 108.7° | 109.5° |
| CB | CA | C | 109.2° | 109.5° |
| CA | CB | HB2 | 110.0° | 109.5° |
| CA | CB | HB3 | 109.9° | 109.4° |
| CB | CA | HA | 108.6° | 109.5° |
| N | CA | C | 112.3° | 109.4° |
| N | CA | HA | 109.4° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 110.9° |
| CA | C | O | 122.0° | 120.0° |
| CA | C | OXT | 114.4° | 120.0° |
| C | CA | HA | 108.6° | 109.5° |
| O | C | OXT | 123.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
| HD1 | CD1 | H6 | 109.5° | 110.3° |
| H | N | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 179.9° |
| CH2 | CZ2 | CE2 | HZ2 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | CE3 | 0.5° | 0.0° |
| CH2 | CZ2 | CE2 | NE1 | 179.8° | 179.9° |
| CH2 | CZ2 | CE2 | CD2 | 0.6° | 0.1° |
| CZ2 | CH2 | CZ3 | HZ3 | 179.5° | 180.0° |
| CZ3 | CH2 | CZ2 | CE2 | 0.9° | 0.1° |
| CH2 | CZ3 | CE3 | HZ3 | 180.0° | 180.0° |
| CH2 | CZ3 | CE3 | CD2 | 0.3° | 0.0° |
| CH2 | CZ3 | CE3 | HE3 | 179.7° | 180.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.1° | 179.9° |
| CZ2 | CE2 | NE1 | CD2 | 179.7° | 180.0° |
| CZ2 | CE2 | NE1 | CD1 | 172.0° | 180.0° |
| CZ2 | CE2 | CD2 | CE3 | 0.3° | 0.0° |
| CZ2 | CE2 | CD2 | CG | 179.2° | 179.9° |
| CE2 | CZ2 | CH2 | HH2 | 179.0° | 180.0° |
| CZ2 | CE2 | NE1 | HE1 | 68.0° | 0.0° |
| CZ3 | CE3 | CD2 | CE2 | 0.7° | 0.0° |
| CZ3 | CE3 | CD2 | HE3 | 180.0° | 180.0° |
| CZ3 | CE3 | CD2 | CG | 179.5° | 180.0° |
| CE3 | CZ3 | CH2 | HH2 | 179.5° | 180.0° |
| CE2 | NE1 | CD1 | HE1 | 120.0° | 180.0° |
| NE1 | CE2 | CD2 | CE3 | 179.4° | 180.0° |
| NE1 | CE2 | CD2 | CG | 0.5° | 0.0° |
| CE2 | NE1 | CD1 | CG | 12.6° | 0.1° |
| CE2 | NE1 | CD1 | HD1 | 131.2° | 119.0° |
| CE2 | NE1 | CD1 | H6 | 106.1° | 118.9° |
| NE1 | CE2 | CZ2 | HZ2 | 0.2° | 0.0° |
| CD2 | CE2 | NE1 | CD1 | 8.3° | 0.0° |
| CE2 | CD2 | CE3 | CG | 178.7° | 180.0° |
| CE2 | CD2 | CG | CD1 | 8.6° | 0.1° |
| CE2 | CD2 | CG | CB | 125.8° | 118.8° |
| CE2 | CD2 | CG | H4 | 111.5° | 118.8° |
| CE2 | CD2 | CE3 | HE3 | 179.3° | 180.0° |
| CD2 | CE2 | CZ2 | HZ2 | 179.4° | 180.0° |
| CD2 | CE2 | NE1 | HE1 | 111.7° | 180.0° |
| NE1 | CD1 | CG | CD2 | 12.4° | 0.1° |
| NE1 | CD1 | CG | HD1 | 118.7° | 118.9° |
| NE1 | CD1 | CG | H6 | 118.7° | 119.0° |
| NE1 | CD1 | CG | CB | 129.2° | 118.8° |
| NE1 | CD1 | CG | H4 | 109.2° | 118.9° |
| NE1 | CD1 | HD1 | H6 | 123.8° | 122.3° |
| CE3 | CD2 | CG | CD1 | 172.6° | 179.9° |
| CE3 | CD2 | CG | CB | 55.4° | 61.2° |
| CE3 | CD2 | CG | H4 | 67.4° | 61.2° |
| CD2 | CE3 | CZ3 | HZ3 | 179.7° | 180.0° |
| CD2 | CG | CD1 | CB | 116.8° | 118.9° |
| CD2 | CG | CD1 | H4 | 121.5° | 118.8° |
| CD2 | CG | CB | H4 | 124.0° | 122.4° |
| CD2 | CG | CB | CA | 169.8° | 176.7° |
| CD2 | CG | CB | HB2 | 70.5° | 56.6° |
| CD2 | CG | CB | HB3 | 50.1° | 63.3° |
| CD2 | CG | CD1 | HD1 | 131.0° | 119.0° |
| CD2 | CG | CD1 | H6 | 106.3° | 118.9° |
| CG | CD2 | CE3 | HE3 | 0.5° | 0.0° |
| CD1 | CG | CB | H4 | 121.6° | 122.3° |
| CD1 | CG | CB | CA | 75.8° | 68.0° |
| CD1 | CG | CB | HB2 | 43.9° | 171.9° |
| CD1 | CG | CB | HB3 | 164.5° | 51.9° |
| CG | CD1 | HD1 | H6 | 123.8° | 122.1° |
| CG | CD1 | NE1 | HE1 | 107.4° | 179.9° |
| CG | CB | CA | HB2 | 119.7° | 120.0° |
| CG | CB | CA | HB3 | 119.7° | 120.0° |
| CG | CB | CA | N | 70.5° | 65.0° |
| CG | CB | CA | C | 166.7° | 175.0° |
| CG | CB | HB2 | HB3 | 120.9° | 120.0° |
| CG | CB | CA | HA | 48.4° | 55.0° |
| CB | CG | CD1 | HD1 | 112.1° | 0.1° |
| CB | CG | CD1 | H6 | 10.5° | 122.2° |
| CB | CA | N | C | 120.9° | 120.0° |
| CB | CA | N | HA | 118.4° | 120.0° |
| CB | CA | C | HA | 118.2° | 120.0° |
| CB | CA | C | O | 83.6° | 100.0° |
| CB | CA | C | OXT | 97.6° | 80.0° |
| CA | CB | HB2 | HB3 | 120.9° | 120.0° |
| CA | CB | CG | H4 | 45.8° | 54.3° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| N | CA | C | HA | 121.2° | 120.0° |
| N | CA | C | O | 37.1° | 20.0° |
| N | CA | C | OXT | 141.8° | 160.0° |
| N | CA | CB | HB2 | 169.8° | 55.0° |
| N | CA | CB | HB3 | 49.2° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| CA | C | O | OXT | 178.7° | 180.0° |
| C | CA | CB | HB2 | 47.0° | 65.0° |
| C | CA | CB | HB3 | 73.6° | 55.0° |
| C | CA | N | H | 59.0° | 60.0° |
| C | CA | N | H2 | 60.9° | 176.0° |
| CA | C | OXT | HXT | 178.8° | 180.0° |
| O | C | CA | HA | 158.2° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| OXT | C | CA | HA | 20.6° | 40.0° |
| HB2 | CB | CA | HA | 71.2° | 175.0° |
| HB2 | CB | CG | H4 | 165.5° | 65.8° |
| HB3 | CB | CA | HA | 168.1° | 65.0° |
| HB3 | CB | CG | H4 | 73.9° | 174.3° |
| HA | CA | N | H | 61.6° | 180.0° |
| HA | CA | N | H2 | 178.4° | 56.1° |
| H4 | CG | CD1 | HD1 | 9.5° | 122.2° |
| H4 | CG | CD1 | H6 | 132.2° | 0.1° |
| HD1 | CD1 | NE1 | HE1 | 11.3° | 61.0° |
| H6 | CD1 | NE1 | HE1 | 134.0° | 61.1° |
| HE3 | CE3 | CZ3 | HZ3 | 0.3° | 0.0° |
| HZ3 | CZ3 | CH2 | HH2 | 0.5° | 0.1° |
| HH2 | CH2 | CZ2 | HZ2 | 1.0° | 0.0° |
