IOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG | CD1 | doub | 1.38Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.38Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.52Å | |
| CD1 | CE1 | sing | 1.38Å | 1.36Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.37Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CZ | I1 | sing | 2.10Å | 2.04Å | |
| CZ | CE2 | sing | 1.38Å | 1.38Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.37Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| C | OXT | sing | 1.34Å | 1.22Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | HA | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD1 | CG | CD2 | 115.8° | 120.0° |
| CD1 | CG | CB | 125.2° | 120.0° |
| CG | CD1 | CE1 | 127.0° | 120.0° |
| CG | CD1 | HD1 | 117.4° | 120.0° |
| CD2 | CG | CB | 119.0° | 120.0° |
| CG | CD2 | CE2 | 119.2° | 120.0° |
| CG | CD2 | HD2 | 120.7° | 120.0° |
| CG | CB | CA | 112.3° | 109.5° |
| CG | CB | HB3 | 111.2° | 109.5° |
| CG | CB | HB2 | 111.2° | 109.5° |
| CE1 | CD1 | HD1 | 115.6° | 120.0° |
| CD1 | CE1 | CZ | 115.6° | 120.0° |
| CD1 | CE1 | HE1 | 121.6° | 120.0° |
| CZ | CE1 | HE1 | 122.8° | 120.0° |
| CE1 | CZ | I1 | 118.9° | 120.0° |
| CE1 | CZ | CE2 | 120.3° | 120.0° |
| I1 | CZ | CE2 | 120.7° | 120.0° |
| CZ | CE2 | CD2 | 122.0° | 120.0° |
| CZ | CE2 | HE2 | 119.2° | 120.0° |
| CD2 | CE2 | HE2 | 118.7° | 120.0° |
| CE2 | CD2 | HD2 | 120.1° | 120.0° |
| CA | CB | HB3 | 111.2° | 109.5° |
| CA | CB | HB2 | 111.2° | 109.4° |
| CB | CA | N | 115.6° | 109.5° |
| CB | CA | C | 108.3° | 109.4° |
| CB | CA | HA | 104.4° | 109.4° |
| HB3 | CB | HB2 | 99.1° | 109.5° |
| CA | N | H | 115.6° | 106.7° |
| CA | N | H2 | 110.0° | 106.7° |
| N | CA | C | 103.3° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| H | N | H2 | 109.9° | 106.6° |
| OXT | C | O | 124.8° | 120.0° |
| OXT | C | CA | 119.1° | 120.0° |
| C | OXT | HXT | 124.8° | 120.1° |
| O | C | CA | 115.8° | 120.0° |
| C | CA | HA | 116.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD1 | CG | CD2 | CB | 179.3° | 179.7° |
| CG | CD1 | CE1 | HD1 | 179.9° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.7° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.5° | 0.5° |
| CD1 | CG | CD2 | HD2 | 179.5° | 179.9° |
| CD1 | CG | CB | CA | 85.2° | 90.0° |
| CD1 | CG | CB | HB3 | 149.5° | 30.0° |
| CD1 | CG | CB | HB2 | 40.0° | 150.0° |
| CD2 | CG | CD1 | CE1 | 0.2° | 0.3° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.3° | 0.5° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | HE2 | 179.7° | 179.7° |
| CD2 | CG | CB | CA | 94.0° | 90.3° |
| CD2 | CG | CB | HB3 | 31.3° | 149.7° |
| CD2 | CG | CB | HB2 | 140.8° | 29.7° |
| CB | CG | CD1 | CE1 | 179.1° | 180.0° |
| CB | CG | CD1 | HD1 | 0.9° | 0.1° |
| CB | CG | CD2 | CE2 | 178.8° | 179.8° |
| CB | CG | CD2 | HD2 | 1.2° | 0.2° |
| CG | CB | CA | HB3 | 125.3° | 120.0° |
| CG | CB | CA | HB2 | 125.3° | 120.0° |
| CG | CB | HB3 | HB2 | 117.1° | 120.1° |
| CG | CB | CA | N | 167.2° | 65.0° |
| CG | CB | CA | C | 77.5° | 175.0° |
| CG | CB | CA | HA | 47.1° | 55.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | I1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.6° | 0.0° |
| HD1 | CD1 | CE1 | CZ | 179.6° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.4° | 0.0° |
| CE1 | CZ | I1 | CE2 | 179.5° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.3° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 179.9° |
| HE1 | CE1 | CZ | I1 | 0.0° | 0.0° |
| HE1 | CE1 | CZ | CE2 | 179.5° | 180.0° |
| I1 | CZ | CE2 | CD2 | 179.7° | 179.8° |
| I1 | CZ | CE2 | HE2 | 0.3° | 0.1° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.8° |
| CZ | CE2 | CD2 | HD2 | 179.7° | 180.0° |
| HE2 | CE2 | CD2 | HD2 | 0.3° | 0.1° |
| CA | CB | HB3 | HB2 | 117.0° | 119.9° |
| CB | CA | N | C | 118.1° | 120.0° |
| CB | CA | N | HA | 117.3° | 120.0° |
| CB | CA | N | H | 180.0° | 53.7° |
| CB | CA | N | H2 | 54.8° | 60.0° |
| CB | CA | C | OXT | 171.6° | 80.0° |
| CB | CA | C | O | 2.6° | 100.1° |
| CB | CA | C | HA | 117.2° | 119.9° |
| HB3 | CB | CA | N | 41.9° | 175.0° |
| HB3 | CB | CA | C | 157.2° | 55.0° |
| HB3 | CB | CA | HA | 78.1° | 65.0° |
| HB2 | CB | CA | N | 67.5° | 55.0° |
| HB2 | CB | CA | C | 47.8° | 65.0° |
| HB2 | CB | CA | HA | 172.5° | 175.0° |
| CA | N | H | H2 | 125.3° | 113.8° |
| N | CA | C | OXT | 48.5° | 160.0° |
| N | CA | C | O | 125.7° | 20.0° |
| N | CA | C | HA | 119.8° | 120.0° |
| H | N | CA | C | 61.9° | 173.7° |
| H | N | CA | HA | 62.7° | 66.2° |
| H2 | N | CA | C | 63.4° | 60.0° |
| H2 | N | CA | HA | 172.1° | 179.9° |
| OXT | C | O | CA | 173.8° | 179.9° |
| OXT | C | CA | HA | 71.3° | 39.9° |
| O | C | OXT | HXT | 180.0° | 0.0° |
| O | C | CA | HA | 114.6° | 140.0° |
| CA | C | OXT | HXT | 6.4° | 179.9° |
