I4O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB | CG | sing | 1.51Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| ND1 | CG | sing | 1.34Å | 1.37Å | Aromatic |
| ND1 | CE1 | doub | 1.31Å | 1.47Å | Aromatic |
| C | O | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| CG | CD2 | doub | 1.35Å | 1.42Å | Aromatic |
| CE1 | NE2 | sing | 1.35Å | 1.44Å | Aromatic |
| O4 | V9 | sing | 1.78Å | 1.92Å | |
| CD2 | NE2 | sing | 1.37Å | 1.34Å | Aromatic |
| CA | N | sing | 1.47Å | 1.46Å | |
| NE2 | V9 | sing | 1.93Å | 2.12Å | |
| O2 | V9 | sing | 1.78Å | 1.89Å | |
| V9 | O1 | sing | 1.78Å | 2.10Å | |
| V9 | O5 | doub | 1.78Å | 1.90Å | |
| C | OXT | sing | 1.34Å | 1.08Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG | CB | CA | 111.5° | 109.5° |
| CB | CG | ND1 | 123.4° | 126.0° |
| CB | CG | CD2 | 126.2° | 126.0° |
| CG | CB | HB2 | 109.0° | 109.5° |
| CG | CB | HB3 | 108.9° | 109.5° |
| CB | CA | C | 110.1° | 109.4° |
| CB | CA | N | 112.5° | 109.5° |
| CB | CA | HA | 107.4° | 109.4° |
| CA | CB | HB2 | 108.9° | 109.5° |
| CA | CB | HB3 | 109.0° | 109.5° |
| CG | ND1 | CE1 | 109.8° | 109.2° |
| ND1 | CG | CD2 | 110.4° | 108.0° |
| ND1 | CE1 | NE2 | 99.4° | 108.7° |
| ND1 | CE1 | HE1 | 130.3° | 125.6° |
| O | C | CA | 120.2° | 119.9° |
| O | C | OXT | 119.9° | 120.0° |
| C | CA | N | 110.5° | 109.5° |
| CA | C | OXT | 119.9° | 120.1° |
| C | CA | HA | 107.6° | 109.4° |
| CG | CD2 | NE2 | 104.1° | 106.8° |
| CG | CD2 | HD2 | 128.0° | 126.6° |
| CE1 | NE2 | CD2 | 116.4° | 107.2° |
| CE1 | NE2 | V9 | 119.2° | 126.4° |
| NE2 | CE1 | HE1 | 130.3° | 125.7° |
| O4 | V9 | NE2 | 94.6° | 90.0° |
| O4 | V9 | O2 | 120.4° | 120.0° |
| O4 | V9 | O1 | 86.2° | 90.0° |
| O4 | V9 | O5 | 118.8° | 120.0° |
| CD2 | NE2 | V9 | 124.4° | 126.4° |
| NE2 | CD2 | HD2 | 128.0° | 126.6° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.5° | 110.9° |
| N | CA | HA | 108.5° | 109.5° |
| NE2 | V9 | O2 | 93.2° | 90.0° |
| NE2 | V9 | O1 | 177.4° | 180.0° |
| NE2 | V9 | O5 | 87.9° | 90.0° |
| O2 | V9 | O1 | 88.6° | 90.0° |
| O2 | V9 | O5 | 120.5° | 120.0° |
| O1 | V9 | O5 | 89.6° | 90.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H2 | N | H | 109.4° | 111.1° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG | CB | CA | HB2 | 120.3° | 120.0° |
| CG | CB | CA | HB3 | 120.3° | 120.0° |
| CB | CG | ND1 | CD2 | 179.9° | 179.8° |
| CB | CG | ND1 | CE1 | 179.9° | 180.0° |
| CG | CB | CA | C | 155.9° | 175.0° |
| CB | CG | CD2 | NE2 | 179.4° | 179.8° |
| CG | CB | CA | N | 80.4° | 65.0° |
| CG | CB | CA | HA | 39.0° | 55.0° |
| CG | CB | HB2 | HB3 | 119.1° | 120.0° |
| CB | CG | CD2 | HD2 | 0.6° | 0.1° |
| CA | CB | CG | ND1 | 66.0° | 54.7° |
| CB | CA | C | O | 103.0° | 100.0° |
| CB | CA | C | N | 124.8° | 120.0° |
| CB | CA | C | HA | 116.8° | 119.9° |
| CA | CB | CG | CD2 | 113.9° | 125.0° |
| CB | CA | N | HA | 118.8° | 120.0° |
| CB | CA | C | OXT | 77.0° | 79.7° |
| CB | CA | N | H2 | 180.0° | 60.0° |
| CB | CA | N | H | 60.0° | 64.0° |
| CA | CB | HB2 | HB3 | 119.1° | 120.0° |
| CG | ND1 | CE1 | NE2 | 0.4° | 0.1° |
| ND1 | CG | CD2 | NE2 | 0.7° | 0.4° |
| ND1 | CG | CB | HB2 | 54.3° | 174.7° |
| ND1 | CG | CB | HB3 | 173.7° | 65.3° |
| CG | ND1 | CE1 | HE1 | 179.6° | 180.0° |
| ND1 | CG | CD2 | HD2 | 179.3° | 179.7° |
| CE1 | ND1 | CG | CD2 | 0.2° | 0.2° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 179.9° |
| ND1 | CE1 | NE2 | CD2 | 0.9° | 0.3° |
| ND1 | CE1 | NE2 | V9 | 177.1° | 180.0° |
| O | C | CA | OXT | 180.0° | 179.8° |
| O | C | CA | N | 21.9° | 20.0° |
| O | C | CA | HA | 140.2° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | HA | 117.8° | 120.0° |
| C | CA | N | H2 | 56.5° | 60.0° |
| C | CA | N | H | 63.5° | 176.0° |
| C | CA | CB | HB2 | 35.5° | 65.0° |
| C | CA | CB | HB3 | 83.8° | 55.0° |
| CA | C | OXT | HXT | 180.0° | 179.7° |
| CG | CD2 | NE2 | CE1 | 1.0° | 0.4° |
| CG | CD2 | NE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | NE2 | V9 | 177.0° | 179.8° |
| CD2 | CG | CB | HB2 | 125.8° | 5.0° |
| CD2 | CG | CB | HB3 | 6.4° | 115.0° |
| CE1 | NE2 | V9 | O4 | 138.8° | 120.0° |
| CE1 | NE2 | CD2 | V9 | 176.0° | 179.7° |
| CE1 | NE2 | V9 | O2 | 18.0° | 120.0° |
| CE1 | NE2 | V9 | O1 | 115.2° | 4.0° |
| CE1 | NE2 | V9 | O5 | 102.4° | 0.0° |
| CE1 | NE2 | CD2 | HD2 | 178.9° | 179.7° |
| O4 | V9 | NE2 | CD2 | 45.3° | 59.7° |
| O4 | V9 | NE2 | O2 | 120.8° | 120.0° |
| O4 | V9 | NE2 | O1 | 106.0° | 123.9° |
| O4 | V9 | NE2 | O5 | 118.8° | 120.0° |
| O4 | V9 | O2 | O1 | 84.7° | 90.0° |
| O4 | V9 | O2 | O5 | 173.5° | 179.9° |
| O4 | V9 | O1 | O5 | 118.9° | 120.0° |
| CD2 | NE2 | V9 | O2 | 166.1° | 60.3° |
| CD2 | NE2 | V9 | O1 | 60.7° | 176.3° |
| CD2 | NE2 | V9 | O5 | 73.5° | 179.7° |
| CD2 | NE2 | CE1 | HE1 | 179.1° | 179.8° |
| N | CA | C | OXT | 158.1° | 160.3° |
| CA | N | H2 | H | 120.0° | 123.9° |
| N | CA | CB | HB2 | 159.2° | 55.0° |
| N | CA | CB | HB3 | 39.9° | 175.0° |
| NE2 | V9 | O2 | O1 | 178.1° | 180.0° |
| NE2 | V9 | O2 | O5 | 89.4° | 90.0° |
| NE2 | V9 | O1 | O5 | 12.8° | 4.0° |
| V9 | NE2 | CE1 | HE1 | 2.9° | 0.0° |
| V9 | NE2 | CD2 | HD2 | 2.9° | 0.1° |
| O2 | V9 | O1 | O5 | 120.5° | 120.0° |
| OXT | C | CA | HA | 39.8° | 40.2° |
| H2 | N | CA | HA | 61.3° | 180.0° |
| H | N | CA | HA | 178.7° | 56.0° |
| HA | CA | CB | HB2 | 81.4° | 175.1° |
| HA | CA | CB | HB3 | 159.3° | 65.0° |
