T44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | I3 | sing | 2.09Å | 2.09Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | I5 | sing | 2.09Å | 2.08Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | CA | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| CA | C | sing | 1.51Å | 1.57Å | |
| CA | N | sing | 1.47Å | 1.50Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C1' | C2' | doub | 1.39Å | 1.33Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.41Å | Aromatic |
| C1' | O4 | sing | 1.36Å | 1.38Å | |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.39Å | 1.40Å | Aromatic |
| C3' | I3' | sing | 2.10Å | 2.10Å | |
| C4' | C5' | sing | 1.39Å | 1.40Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.33Å | |
| C5' | C6' | doub | 1.38Å | 1.41Å | Aromatic |
| C5' | I5' | sing | 2.10Å | 2.09Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| O4' | HO4' | 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) |
| C2 | C1 | C6 | 119.2° | 120.1° |
| C2 | C1 | C7 | 123.8° | 120.0° |
| C1 | C2 | C3 | 117.7° | 120.1° |
| C1 | C2 | H1 | 122.4° | 120.0° |
| C6 | C1 | C7 | 117.0° | 119.9° |
| C1 | C6 | C5 | 122.2° | 120.1° |
| C1 | C6 | H6 | 117.7° | 120.0° |
| C1 | C7 | CA | 121.9° | 109.5° |
| C1 | C7 | H71 | 107.7° | 109.5° |
| C1 | C7 | H72 | 107.8° | 109.5° |
| C3 | C2 | H1 | 119.9° | 119.9° |
| C2 | C3 | C4 | 123.9° | 119.9° |
| C2 | C3 | I3 | 119.3° | 120.1° |
| C4 | C3 | I3 | 116.8° | 120.0° |
| C3 | C4 | C5 | 117.6° | 119.9° |
| C3 | C4 | O4 | 119.9° | 120.1° |
| C5 | C4 | O4 | 122.5° | 120.0° |
| C4 | C5 | C6 | 119.4° | 119.9° |
| C4 | C5 | I5 | 122.8° | 120.0° |
| C4 | O4 | C1' | 129.9° | 106.8° |
| C6 | C5 | I5 | 117.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| CA | C7 | H71 | 107.8° | 109.5° |
| CA | C7 | H72 | 107.8° | 109.5° |
| C7 | CA | C | 112.7° | 109.6° |
| C7 | CA | N | 105.6° | 109.5° |
| C7 | CA | HA | 109.3° | 109.5° |
| H71 | C7 | H72 | 102.1° | 109.4° |
| C | CA | N | 107.5° | 109.4° |
| C | CA | HA | 107.5° | 109.5° |
| CA | C | O | 118.2° | 120.1° |
| CA | C | OXT | 116.1° | 120.0° |
| N | CA | HA | 114.4° | 109.4° |
| CA | N | H | 105.6° | 106.7° |
| CA | N | H2 | 113.6° | 106.7° |
| O | C | OXT | 125.7° | 120.0° |
| C | OXT | HXT | 116.1° | 120.0° |
| C2' | C1' | C6' | 121.3° | 120.0° |
| C2' | C1' | O4 | 117.2° | 120.0° |
| C1' | C2' | C3' | 119.6° | 120.0° |
| C1' | C2' | H2' | 117.6° | 120.0° |
| C6' | C1' | O4 | 121.5° | 120.0° |
| C1' | C6' | C5' | 117.5° | 120.0° |
| C1' | C6' | H6' | 121.3° | 120.0° |
| C3' | C2' | H2' | 122.8° | 120.0° |
| C2' | C3' | C4' | 124.1° | 120.0° |
| C2' | C3' | I3' | 116.4° | 120.0° |
| C4' | C3' | I3' | 119.5° | 120.0° |
| C3' | C4' | C5' | 113.6° | 120.0° |
| C3' | C4' | O4' | 123.4° | 120.0° |
| C5' | C4' | O4' | 123.0° | 120.0° |
| C4' | C5' | C6' | 123.9° | 120.0° |
| C4' | C5' | I5' | 117.4° | 120.0° |
| C4' | O4' | HO4' | 123.4° | 106.8° |
| C6' | C5' | I5' | 118.7° | 120.0° |
| C5' | C6' | H6' | 121.2° | 120.0° |
| H | N | H2 | 113.7° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.7° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | I3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C2 | C1 | C7 | CA | 57.6° | 90.0° |
| C2 | C1 | C7 | H71 | 177.1° | 30.1° |
| C2 | C1 | C7 | H72 | 67.6° | 149.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | H6 | 179.9° | 179.4° |
| C1 | C6 | C5 | I5 | 179.9° | 179.7° |
| C6 | C1 | C7 | CA | 122.7° | 90.3° |
| C6 | C1 | C7 | H71 | 2.6° | 149.6° |
| C6 | C1 | C7 | H72 | 112.1° | 29.8° |
| C7 | C1 | C2 | C3 | 179.8° | 180.0° |
| C7 | C1 | C2 | H1 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.3° | 179.7° |
| C7 | C1 | C6 | H6 | 0.7° | 0.3° |
| C1 | C7 | CA | H71 | 125.2° | 120.1° |
| C1 | C7 | CA | H72 | 125.2° | 120.0° |
| C1 | C7 | H71 | H72 | 113.3° | 119.9° |
| C1 | C7 | CA | C | 37.0° | 180.0° |
| C1 | C7 | CA | N | 154.0° | 60.0° |
| C1 | C7 | CA | HA | 82.4° | 60.0° |
| C2 | C3 | C4 | I3 | 178.8° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C2 | C3 | C4 | O4 | 179.1° | 180.0° |
| H1 | C2 | C3 | C4 | 179.2° | 180.0° |
| H1 | C2 | C3 | I3 | 0.4° | 0.0° |
| C3 | C4 | C5 | O4 | 178.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | I5 | 179.4° | 180.0° |
| C3 | C4 | O4 | C1' | 90.7° | 90.0° |
| I3 | C3 | C4 | C5 | 179.8° | 180.0° |
| I3 | C3 | C4 | O4 | 2.1° | 0.0° |
| C4 | C5 | C6 | I5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | O4 | C1' | 91.3° | 90.0° |
| O4 | C4 | C5 | C6 | 178.5° | 179.7° |
| O4 | C4 | C5 | I5 | 1.4° | 0.0° |
| C4 | O4 | C1' | C2' | 9.7° | 179.9° |
| C4 | O4 | C1' | C6' | 170.2° | 0.3° |
| I5 | C5 | C6 | H6 | 0.2° | 0.3° |
| CA | C7 | H71 | H72 | 113.4° | 120.0° |
| C7 | CA | C | N | 115.9° | 120.0° |
| C7 | CA | C | HA | 120.5° | 120.0° |
| C7 | CA | N | HA | 120.3° | 120.0° |
| C7 | CA | C | O | 49.7° | 90.0° |
| C7 | CA | C | OXT | 130.2° | 90.0° |
| C7 | CA | N | H | 179.9° | 60.0° |
| C7 | CA | N | H2 | 54.7° | 53.7° |
| H71 | C7 | CA | C | 88.3° | 59.9° |
| H71 | C7 | CA | N | 28.8° | 60.1° |
| H71 | C7 | CA | HA | 152.3° | 180.0° |
| H72 | C7 | CA | C | 162.2° | 60.0° |
| H72 | C7 | CA | N | 80.7° | 180.0° |
| H72 | C7 | CA | HA | 42.8° | 60.1° |
| C | CA | N | HA | 119.2° | 120.0° |
| CA | C | O | OXT | 179.9° | 179.9° |
| C | CA | N | H | 59.5° | 60.0° |
| C | CA | N | H2 | 175.2° | 173.8° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| N | CA | C | O | 66.2° | 30.1° |
| N | CA | C | OXT | 113.9° | 150.0° |
| CA | N | H | H2 | 125.2° | 113.8° |
| HA | CA | C | O | 170.2° | 150.0° |
| HA | CA | C | OXT | 9.7° | 30.1° |
| HA | CA | N | H | 59.8° | 180.0° |
| HA | CA | N | H2 | 65.5° | 66.2° |
| O | C | OXT | HXT | 0.1° | 0.0° |
| C2' | C1' | C6' | O4 | 179.9° | 179.7° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.4° | 0.1° |
| C1' | C2' | C3' | I3' | 179.9° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.6° |
| C2' | C1' | C6' | H6' | 179.9° | 179.9° |
| C6' | C1' | C2' | C3' | 0.2° | 0.4° |
| C6' | C1' | C2' | H2' | 179.7° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.6° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | I5' | 179.3° | 179.7° |
| O4 | C1' | C2' | C3' | 179.6° | 180.0° |
| O4 | C1' | C2' | H2' | 0.4° | 0.1° |
| O4 | C1' | C6' | C5' | 179.7° | 179.7° |
| O4 | C1' | C6' | H6' | 0.2° | 0.3° |
| C2' | C3' | C4' | I3' | 179.5° | 180.0° |
| C2' | C3' | C4' | C5' | 0.4° | 0.0° |
| C2' | C3' | C4' | O4' | 179.9° | 180.0° |
| H2' | C2' | C3' | C4' | 179.6° | 180.0° |
| H2' | C2' | C3' | I3' | 0.0° | 0.1° |
| C3' | C4' | C5' | O4' | 179.6° | 180.0° |
| C3' | C4' | C5' | C6' | 0.3° | 0.3° |
| C3' | C4' | C5' | I5' | 179.2° | 180.0° |
| C3' | C4' | O4' | HO4' | 180.0° | 90.0° |
| I3' | C3' | C4' | C5' | 180.0° | 180.0° |
| I3' | C3' | C4' | O4' | 0.4° | 0.0° |
| C4' | C5' | C6' | I5' | 179.5° | 179.7° |
| C4' | C5' | C6' | H6' | 179.8° | 180.0° |
| C5' | C4' | O4' | HO4' | 0.5° | 90.0° |
| O4' | C4' | C5' | C6' | 180.0° | 179.7° |
| O4' | C4' | C5' | I5' | 0.4° | 0.0° |
| I5' | C5' | C6' | H6' | 0.6° | 0.2° |
