A1H2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.44Å | |
| O16 | CD1 | doub | 1.21Å | 1.21Å | |
| CG | CD1 | sing | 1.51Å | 1.33Å | |
| CG | CD2 | sing | 1.51Å | 1.36Å | |
| CG | CB | sing | 1.53Å | 1.50Å | |
| CD1 | NE1 | sing | 1.34Å | 1.31Å | |
| CD2 | CE3 | doub | 1.38Å | 1.32Å | Aromatic |
| CD2 | CE2 | sing | 1.39Å | 1.33Å | Aromatic |
| NE1 | CE2 | sing | 1.40Å | 1.31Å | |
| CE3 | CZ3 | sing | 1.39Å | 1.37Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.32Å | Aromatic |
| CZ3 | O20 | sing | 1.36Å | 1.34Å | |
| CZ3 | CH2 | doub | 1.39Å | 1.38Å | Aromatic |
| CZ2 | CH2 | sing | 1.38Å | 1.38Å | Aromatic |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CG | H1 | sing | 1.09Å | 1.10Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA | CB | 109.7° | 109.5° |
| N | CA | C | 109.0° | 109.5° |
| N | CA | HA | 109.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| O16 | CD1 | CG | 121.8° | 126.4° |
| O16 | CD1 | NE1 | 124.4° | 126.4° |
| CD1 | CG | CD2 | 102.0° | 104.1° |
| CD1 | CG | CB | 109.0° | 110.5° |
| CG | CD1 | NE1 | 113.4° | 107.2° |
| CD1 | CG | H1 | 112.9° | 110.5° |
| CD2 | CG | CB | 110.1° | 110.5° |
| CG | CD2 | CE3 | 128.6° | 132.8° |
| CG | CD2 | CE2 | 110.0° | 106.3° |
| CD2 | CG | H1 | 112.4° | 110.5° |
| CG | CB | CA | 108.7° | 109.5° |
| CB | CG | H1 | 110.2° | 110.5° |
| CG | CB | HB2 | 109.6° | 109.5° |
| CG | CB | HB3 | 109.7° | 109.5° |
| CD1 | NE1 | CE2 | 105.9° | 112.2° |
| CD1 | NE1 | HE1 | 127.1° | 123.9° |
| CE3 | CD2 | CE2 | 121.4° | 120.9° |
| CD2 | CE3 | CZ3 | 120.4° | 119.8° |
| CD2 | CE3 | HE3 | 119.8° | 120.1° |
| CD2 | CE2 | NE1 | 108.5° | 110.2° |
| CD2 | CE2 | CZ2 | 120.8° | 119.0° |
| NE1 | CE2 | CZ2 | 130.8° | 130.8° |
| CE2 | NE1 | HE1 | 127.0° | 123.9° |
| CE3 | CZ3 | O20 | 118.9° | 120.1° |
| CE3 | CZ3 | CH2 | 118.9° | 119.8° |
| CZ3 | CE3 | HE3 | 119.8° | 120.1° |
| CE2 | CZ2 | CH2 | 120.3° | 120.2° |
| CE2 | CZ2 | HZ2 | 119.8° | 119.9° |
| O20 | CZ3 | CH2 | 122.1° | 120.1° |
| CZ3 | O20 | H11 | 109.5° | 114.0° |
| CZ3 | CH2 | CZ2 | 118.1° | 120.3° |
| CZ3 | CH2 | HH2 | 120.9° | 119.8° |
| CH2 | CZ2 | HZ2 | 119.8° | 119.9° |
| CZ2 | CH2 | HH2 | 120.9° | 119.9° |
| CB | CA | C | 111.0° | 109.5° |
| CB | CA | HA | 108.7° | 109.4° |
| CA | CB | HB2 | 109.7° | 109.5° |
| CA | CB | HB3 | 109.6° | 109.5° |
| CA | C | O | 121.5° | 120.0° |
| C | CA | HA | 108.8° | 109.5° |
| CA | C | OXT | 114.6° | 120.0° |
| O | C | OXT | 123.9° | 120.0° |
| H | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | CB | CG | 38.3° | 65.0° |
| N | CA | CB | C | 120.5° | 120.0° |
| N | CA | CB | HA | 119.9° | 120.0° |
| N | CA | C | HA | 119.5° | 120.0° |
| N | CA | C | O | 10.3° | 20.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HB2 | 158.2° | 55.0° |
| N | CA | CB | HB3 | 81.6° | 175.0° |
| N | CA | C | OXT | 167.6° | 160.0° |
| O16 | CD1 | CG | NE1 | 173.6° | 180.0° |
| O16 | CD1 | CG | CD2 | 178.7° | 180.0° |
| O16 | CD1 | CG | CB | 64.9° | 61.3° |
| O16 | CD1 | NE1 | CE2 | 177.9° | 180.0° |
| O16 | CD1 | CG | H1 | 57.8° | 61.4° |
| O16 | CD1 | NE1 | HE1 | 2.0° | 0.1° |
| CD1 | CG | CD2 | CB | 115.6° | 118.7° |
| CD1 | CG | CD2 | H1 | 121.2° | 118.6° |
| CD1 | CG | CB | H1 | 124.3° | 122.7° |
| CD1 | CG | CD2 | CE3 | 177.5° | 180.0° |
| CD1 | CG | CD2 | CE2 | 3.7° | 0.0° |
| CG | CD1 | NE1 | CE2 | 4.5° | 0.0° |
| CD1 | CG | CB | CA | 69.0° | 66.5° |
| CD1 | CG | CB | HB2 | 50.9° | 173.5° |
| CD1 | CG | CB | HB3 | 171.1° | 53.5° |
| CG | CD1 | NE1 | HE1 | 175.4° | 179.9° |
| CD2 | CG | CB | H1 | 124.6° | 122.6° |
| CD2 | CG | CD1 | NE1 | 5.1° | 0.0° |
| CG | CD2 | CE3 | CE2 | 178.7° | 180.0° |
| CG | CD2 | CE2 | NE1 | 1.2° | 0.0° |
| CG | CD2 | CE3 | CZ3 | 179.8° | 180.0° |
| CG | CD2 | CE2 | CZ2 | 180.0° | 180.0° |
| CD2 | CG | CB | CA | 179.9° | 178.8° |
| CD2 | CG | CB | HB2 | 60.2° | 58.8° |
| CD2 | CG | CB | HB3 | 60.0° | 61.2° |
| CG | CD2 | CE3 | HE3 | 0.1° | 0.0° |
| CB | CG | CD1 | NE1 | 121.5° | 118.7° |
| CB | CG | CD2 | CE3 | 61.9° | 61.3° |
| CB | CG | CD2 | CE2 | 119.3° | 118.7° |
| CG | CB | CA | HB2 | 119.9° | 120.0° |
| CG | CB | CA | HB3 | 119.9° | 120.0° |
| CG | CB | CA | C | 158.8° | 175.0° |
| CG | CB | CA | HA | 81.6° | 55.0° |
| CG | CB | HB2 | HB3 | 120.4° | 120.0° |
| CD1 | NE1 | CE2 | CD2 | 1.9° | 0.0° |
| CD1 | NE1 | CE2 | HE1 | 180.0° | 179.9° |
| CD1 | NE1 | CE2 | CZ2 | 176.7° | 179.9° |
| NE1 | CD1 | CG | H1 | 115.8° | 118.6° |
| CE3 | CD2 | CE2 | NE1 | 179.9° | 180.0° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 179.9° |
| CE3 | CD2 | CE2 | CZ2 | 1.1° | 0.0° |
| CD2 | CE3 | CZ3 | O20 | 179.9° | 180.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.6° | 0.1° |
| CE3 | CD2 | CG | H1 | 61.3° | 61.4° |
| CD2 | CE2 | NE1 | CZ2 | 178.6° | 180.0° |
| CE2 | CD2 | CE3 | CZ3 | 1.2° | 0.0° |
| CD2 | CE2 | CZ2 | CH2 | 0.5° | 0.1° |
| CE2 | CD2 | CG | H1 | 117.5° | 118.6° |
| CD2 | CE2 | CZ2 | HZ2 | 179.5° | 180.0° |
| CE2 | CD2 | CE3 | HE3 | 178.8° | 180.0° |
| CD2 | CE2 | NE1 | HE1 | 178.1° | 179.9° |
| NE1 | CE2 | CZ2 | CH2 | 178.9° | 179.9° |
| NE1 | CE2 | CZ2 | HZ2 | 1.1° | 0.0° |
| CE3 | CZ3 | O20 | CH2 | 179.5° | 179.9° |
| CE3 | CZ3 | CH2 | CZ2 | 0.1° | 0.0° |
| CE3 | CZ3 | O20 | H11 | 180.0° | 90.0° |
| CE3 | CZ3 | CH2 | HH2 | 179.9° | 179.9° |
| CE2 | CZ2 | CH2 | CZ3 | 0.1° | 0.1° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.9° |
| CE2 | CZ2 | CH2 | HH2 | 179.8° | 180.0° |
| CZ2 | CE2 | NE1 | HE1 | 3.3° | 0.1° |
| O20 | CZ3 | CH2 | CZ2 | 179.4° | 179.9° |
| O20 | CZ3 | CE3 | HE3 | 0.1° | 0.1° |
| O20 | CZ3 | CH2 | HH2 | 0.6° | 0.0° |
| CZ3 | CH2 | CZ2 | HH2 | 180.0° | 179.9° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CH2 | CZ3 | CE3 | HE3 | 179.4° | 180.0° |
| CH2 | CZ3 | O20 | H11 | 0.5° | 89.9° |
| CB | CA | C | HA | 119.6° | 120.0° |
| CB | CA | C | O | 110.6° | 100.0° |
| CA | CB | CG | H1 | 55.3° | 56.2° |
| CB | CA | N | H | 180.0° | 59.9° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | HB2 | HB3 | 120.4° | 120.0° |
| CB | CA | C | OXT | 71.5° | 80.0° |
| CA | C | O | OXT | 177.7° | 180.0° |
| C | CA | N | H | 58.3° | 60.1° |
| C | CA | N | H2 | 61.7° | 176.1° |
| C | CA | CB | HB2 | 81.3° | 65.0° |
| C | CA | CB | HB3 | 38.9° | 55.0° |
| CA | C | OXT | HXT | 177.9° | 179.9° |
| O | C | CA | HA | 129.9° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| HA | CA | N | H | 60.7° | 179.9° |
| HA | CA | N | H2 | 179.3° | 56.1° |
| HA | CA | CB | HB2 | 38.3° | 175.0° |
| HA | CA | CB | HB3 | 158.5° | 65.0° |
| HA | CA | C | OXT | 48.1° | 40.0° |
| H1 | CG | CB | HB2 | 175.2° | 63.8° |
| H1 | CG | CB | HB3 | 64.5° | 176.2° |
| HZ2 | CZ2 | CH2 | HH2 | 0.2° | 0.1° |
