33S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | CE1 | sing | 2.09Å | 2.09Å | |
| CZ | CE1 | doub | 1.38Å | 1.37Å | Aromatic |
| CZ | CE2 | sing | 1.38Å | 1.38Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD1 | CG | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | CG | sing | 1.38Å | 1.39Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CZ | HZ | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | 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 | |
| CD1 | HD1 | 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) |
| I1 | CE1 | CZ | 119.4° | 120.0° |
| I1 | CE1 | CD1 | 119.0° | 120.0° |
| CE1 | CZ | CE2 | 118.6° | 120.0° |
| CZ | CE1 | CD1 | 121.4° | 120.0° |
| CE1 | CZ | HZ | 120.7° | 120.0° |
| CZ | CE2 | CD2 | 120.5° | 120.0° |
| CE2 | CZ | HZ | 120.7° | 120.0° |
| CZ | CE2 | HE2 | 119.8° | 120.0° |
| CE1 | CD1 | CG | 120.0° | 120.0° |
| CE1 | CD1 | HD1 | 120.0° | 120.0° |
| CE2 | CD2 | CG | 120.8° | 120.0° |
| CD2 | CE2 | HE2 | 119.7° | 120.0° |
| CE2 | CD2 | HD2 | 119.6° | 120.0° |
| CD1 | CG | CD2 | 118.5° | 120.0° |
| CD1 | CG | CB | 120.4° | 120.0° |
| CG | CD1 | HD1 | 120.0° | 119.9° |
| CD2 | CG | CB | 121.0° | 120.0° |
| CG | CD2 | HD2 | 119.6° | 120.0° |
| CG | CB | CA | 115.2° | 109.5° |
| CG | CB | HB2 | 108.0° | 109.4° |
| CG | CB | HB3 | 108.0° | 109.5° |
| CB | CA | N | 110.9° | 109.5° |
| CB | CA | C | 113.2° | 109.5° |
| CB | CA | HA | 107.5° | 109.5° |
| CA | CB | HB2 | 108.0° | 109.4° |
| CA | CB | HB3 | 108.0° | 109.5° |
| N | CA | C | 109.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 108.0° | 109.4° |
| CA | C | O | 117.4° | 120.0° |
| CA | C | OXT | 117.0° | 120.0° |
| C | CA | HA | 107.5° | 109.4° |
| O | C | OXT | 125.6° | 120.0° |
| C | OXT | HXT | 109.5° | 117.1° |
| H | N | H2 | 109.5° | 111.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | CE1 | CZ | CD1 | 174.9° | 180.0° |
| I1 | CE1 | CZ | CE2 | 173.5° | 180.0° |
| I1 | CE1 | CD1 | CG | 172.1° | 180.0° |
| I1 | CE1 | CZ | HZ | 6.5° | 0.2° |
| I1 | CE1 | CD1 | HD1 | 7.9° | 0.0° |
| CE1 | CZ | CE2 | HZ | 180.0° | 179.8° |
| CE1 | CZ | CE2 | CD2 | 0.3° | 0.0° |
| CZ | CE1 | CD1 | CG | 2.8° | 0.1° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 177.2° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 1.3° | 0.1° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | CG | 0.4° | 0.0° |
| CZ | CE2 | CD2 | HD2 | 179.6° | 180.0° |
| CE1 | CD1 | CG | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG | CD2 | 2.5° | 0.0° |
| CE1 | CD1 | CG | CB | 174.7° | 180.0° |
| CD1 | CE1 | CZ | HZ | 178.7° | 179.8° |
| CE2 | CD2 | CG | CD1 | 1.0° | 0.0° |
| CE2 | CD2 | CG | HD2 | 180.0° | 180.0° |
| CE2 | CD2 | CG | CB | 176.2° | 180.0° |
| CD2 | CE2 | CZ | HZ | 179.7° | 179.8° |
| CD1 | CG | CD2 | CB | 177.2° | 180.0° |
| CD1 | CG | CB | CA | 96.7° | 90.0° |
| CD1 | CG | CD2 | HD2 | 179.0° | 180.0° |
| CD1 | CG | CB | HB2 | 142.5° | 150.1° |
| CD1 | CG | CB | HB3 | 24.1° | 30.0° |
| CD2 | CG | CB | CA | 80.4° | 90.0° |
| CG | CD2 | CE2 | HE2 | 179.6° | 180.0° |
| CD2 | CG | CB | HB2 | 40.4° | 30.0° |
| CD2 | CG | CB | HB3 | 158.7° | 150.0° |
| CD2 | CG | CD1 | HD1 | 177.5° | 180.0° |
| CG | CB | CA | HB2 | 120.8° | 119.9° |
| CG | CB | CA | HB3 | 120.8° | 120.0° |
| CG | CB | CA | N | 48.2° | 65.0° |
| CG | CB | CA | C | 75.4° | 175.0° |
| CB | CG | CD2 | HD2 | 3.8° | 0.0° |
| CG | CB | CA | HA | 166.1° | 55.0° |
| CG | CB | HB2 | HB3 | 117.4° | 120.0° |
| CB | CG | CD1 | HD1 | 5.3° | 0.0° |
| CB | CA | N | C | 125.6° | 120.0° |
| CB | CA | N | HA | 117.6° | 120.0° |
| CB | CA | C | HA | 118.6° | 120.0° |
| CB | CA | C | O | 36.1° | 100.0° |
| CB | CA | C | OXT | 145.6° | 80.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| CA | CB | HB2 | HB3 | 117.4° | 120.0° |
| N | CA | C | HA | 117.1° | 120.0° |
| N | CA | C | O | 88.2° | 20.0° |
| N | CA | C | OXT | 90.1° | 160.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB2 | 72.6° | 55.0° |
| N | CA | CB | HB3 | 169.0° | 175.0° |
| CA | C | O | OXT | 178.2° | 180.0° |
| C | CA | N | H | 54.4° | 63.9° |
| C | CA | N | H2 | 65.6° | 60.0° |
| C | CA | CB | HB2 | 163.7° | 65.0° |
| C | CA | CB | HB3 | 45.4° | 55.0° |
| CA | C | OXT | HXT | 178.2° | 180.0° |
| O | C | CA | HA | 154.6° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 27.0° | 40.0° |
| HZ | CZ | CE2 | HE2 | 0.3° | 0.2° |
| HE2 | CE2 | CD2 | HD2 | 0.4° | 0.0° |
| H | N | CA | HA | 62.4° | 56.0° |
| H2 | N | CA | HA | 177.6° | 180.0° |
| HA | CA | CB | HB2 | 45.2° | 175.0° |
| HA | CA | CB | HB3 | 73.1° | 65.0° |
