TY8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | CB | sing | 1.51Å | 1.41Å | |
| C2 | C1 | doub | 1.39Å | 1.48Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.39Å | |
| C3 | C2 | sing | 1.39Å | 1.50Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.51Å | Aromatic |
| O4 | C4 | sing | 1.36Å | 1.26Å | |
| O4 | O4A | sing | 1.47Å | 1.32Å | |
| C5 | O5 | sing | 1.36Å | 1.25Å | |
| C5 | C6 | doub | 1.38Å | 1.51Å | Aromatic |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| O2A | O2 | sing | 1.47Å | 1.36Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| O2A | HO2A | sing | 0.97Å | 0.95Å | |
| O4A | HO4A | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | CB | 114.8° | 119.9° |
| C6 | C1 | C2 | 120.2° | 120.1° |
| C1 | C6 | C5 | 120.7° | 120.0° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| CB | C1 | C2 | 124.9° | 120.0° |
| C1 | CB | CA | 125.0° | 109.5° |
| C1 | CB | HB | 104.6° | 109.5° |
| C1 | CB | HBA | 104.6° | 109.5° |
| C1 | C2 | O2 | 121.0° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.1° |
| O2 | C2 | C3 | 118.9° | 120.0° |
| C2 | O2 | O2A | 161.4° | 114.0° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C3 | C4 | O4 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C5 | C4 | O4 | 119.9° | 120.1° |
| C4 | C5 | O5 | 121.1° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | O4 | O4A | 124.1° | 114.0° |
| O4 | O4A | HO4A | 109.5° | 113.9° |
| O5 | C5 | C6 | 119.7° | 120.0° |
| C5 | O5 | H4 | 109.5° | 114.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C | CA | N | 114.7° | 109.5° |
| C | CA | CB | 107.6° | 109.5° |
| CA | C | O | 120.0° | 120.0° |
| CA | C | OXT | 120.0° | 120.0° |
| C | CA | HA | 108.1° | 109.5° |
| N | CA | CB | 111.9° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 103.4° | 109.4° |
| CB | CA | HA | 111.1° | 109.5° |
| CA | CB | HB | 104.6° | 109.5° |
| CA | CB | HBA | 104.6° | 109.5° |
| O2 | O2A | HO2A | 109.5° | 114.0° |
| O | C | OXT | 120.0° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.1° |
| HB | CB | HBA | 113.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | CB | C2 | 179.6° | 179.7° |
| C6 | C1 | C2 | O2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | O5 | 180.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C6 | C1 | CB | CA | 83.8° | 95.0° |
| C6 | C1 | CB | HB | 36.2° | 25.1° |
| C6 | C1 | CB | HBA | 156.2° | 145.0° |
| CB | C1 | C2 | O2 | 0.5° | 0.3° |
| CB | C1 | C2 | C3 | 179.0° | 179.7° |
| CB | C1 | C6 | C5 | 179.3° | 179.7° |
| C1 | CB | CA | C | 178.9° | 175.0° |
| C1 | CB | CA | N | 54.3° | 65.0° |
| C1 | CB | CA | HB | 120.0° | 120.0° |
| C1 | CB | CA | HBA | 120.0° | 120.0° |
| CB | C1 | C6 | H6 | 0.7° | 0.1° |
| C1 | CB | CA | HA | 60.8° | 55.0° |
| C1 | CB | HB | HBA | 113.6° | 120.0° |
| C1 | C2 | O2 | C3 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | CB | CA | 95.8° | 85.3° |
| C1 | C2 | O2 | O2A | 131.7° | 90.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.6° |
| C2 | C1 | CB | HB | 144.2° | 154.7° |
| C2 | C1 | CB | HBA | 24.2° | 34.7° |
| O2 | C2 | C3 | C4 | 179.9° | 180.0° |
| O2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | O2 | O2A | HO2A | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | O4 | 179.6° | 179.9° |
| C3 | C2 | O2 | O2A | 47.8° | 90.0° |
| C3 | C4 | C5 | O4 | 179.7° | 179.9° |
| C3 | C4 | O4 | O4A | 114.1° | 90.0° |
| C3 | C4 | C5 | O5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C5 | C4 | O4 | O4A | 65.6° | 90.0° |
| C4 | C5 | O5 | C6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | O5 | H4 | 180.0° | 90.0° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| O4 | C4 | C5 | O5 | 0.5° | 0.0° |
| O4 | C4 | C5 | C6 | 179.4° | 179.9° |
| O4 | C4 | C3 | H3 | 0.4° | 0.1° |
| C4 | O4 | O4A | HO4A | 180.0° | 180.0° |
| O5 | C5 | C6 | H6 | 0.0° | 0.3° |
| C6 | C5 | O5 | H4 | 0.1° | 90.0° |
| C | CA | N | CB | 122.9° | 120.0° |
| C | CA | N | HA | 117.4° | 120.0° |
| C | CA | CB | HA | 118.1° | 120.1° |
| CA | C | O | OXT | 180.0° | 179.7° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.0° |
| C | CA | CB | HB | 58.8° | 55.0° |
| C | CA | CB | HBA | 61.1° | 65.0° |
| CA | C | OXT | HXT | 180.0° | 179.8° |
| N | CA | CB | HA | 115.0° | 119.9° |
| N | CA | C | O | 159.1° | 20.0° |
| N | CA | C | OXT | 20.9° | 159.7° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HB | 174.3° | 175.0° |
| N | CA | CB | HBA | 65.7° | 55.0° |
| CB | CA | C | O | 75.7° | 100.0° |
| CB | CA | C | OXT | 104.3° | 80.3° |
| CB | CA | N | H | 57.1° | 60.0° |
| CB | CA | N | H2 | 177.1° | 64.0° |
| CA | CB | HB | HBA | 113.6° | 120.0° |
| O | C | CA | HA | 44.4° | 139.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| OXT | C | CA | HA | 135.6° | 39.8° |
| H | N | CA | HA | 62.6° | 180.0° |
| H2 | N | CA | HA | 57.4° | 56.0° |
| HA | CA | CB | HB | 59.3° | 65.1° |
| HA | CA | CB | HBA | 179.2° | 175.0° |
