T4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | I3 | sing | 2.09Å | 2.08Å | |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | I5 | sing | 2.09Å | 2.09Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O8 | doub | 1.21Å | 1.26Å | |
| C8 | O9 | sing | 1.34Å | 1.26Å | |
| C1' | C6' | doub | 1.39Å | 1.39Å | Aromatic |
| C1' | C2' | sing | 1.39Å | 1.41Å | Aromatic |
| C1' | O4 | sing | 1.36Å | 1.39Å | |
| C6' | C5' | sing | 1.38Å | 1.42Å | Aromatic |
| C6' | H6'1 | sing | 1.08Å | 1.10Å | |
| C5' | C4' | doub | 1.39Å | 1.37Å | Aromatic |
| C5' | I5' | sing | 2.10Å | 2.07Å | |
| C4' | C3' | sing | 1.39Å | 1.36Å | Aromatic |
| C4' | O4' | sing | 1.36Å | 1.36Å | |
| C3' | C2' | doub | 1.38Å | 1.42Å | Aromatic |
| C3' | I3' | sing | 2.09Å | 2.10Å | |
| C2' | H2'1 | sing | 1.08Å | 1.10Å | |
| O9 | HO91 | sing | 0.97Å | 0.95Å | |
| O4' | H4'O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.2° |
| C2 | C1 | C7 | 119.6° | 119.9° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | H21 | 118.9° | 120.0° |
| C6 | C1 | C7 | 119.9° | 119.9° |
| C1 | C6 | C5 | 118.9° | 120.1° |
| C1 | C6 | H61 | 119.1° | 120.0° |
| C1 | C7 | C8 | 116.0° | 109.5° |
| C1 | C7 | H71 | 109.9° | 109.5° |
| C1 | C7 | H72 | 109.9° | 109.5° |
| C3 | C2 | H21 | 122.1° | 119.9° |
| C2 | C3 | C4 | 121.9° | 119.9° |
| C2 | C3 | I3 | 117.6° | 120.0° |
| C4 | C3 | I3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 118.2° | 119.9° |
| C3 | C4 | O4 | 120.7° | 120.1° |
| C5 | C4 | O4 | 121.1° | 120.1° |
| C4 | C5 | C6 | 121.5° | 119.9° |
| C4 | C5 | I5 | 120.7° | 120.0° |
| C4 | O4 | C1' | 125.9° | 106.8° |
| C6 | C5 | I5 | 117.7° | 120.1° |
| C5 | C6 | H61 | 122.1° | 120.0° |
| C8 | C7 | H71 | 109.8° | 109.5° |
| C8 | C7 | H72 | 109.8° | 109.5° |
| C7 | C8 | O8 | 119.4° | 120.0° |
| C7 | C8 | O9 | 119.3° | 120.0° |
| H71 | C7 | H72 | 100.3° | 109.4° |
| O8 | C8 | O9 | 121.3° | 120.0° |
| C8 | O9 | HO91 | 119.3° | 120.0° |
| C6' | C1' | C2' | 120.9° | 120.0° |
| C6' | C1' | O4 | 121.5° | 120.0° |
| C1' | C6' | C5' | 116.8° | 120.0° |
| C1' | C6' | H6'1 | 120.7° | 120.0° |
| C2' | C1' | O4 | 117.6° | 120.0° |
| C1' | C2' | C3' | 118.3° | 120.0° |
| C1' | C2' | H2'1 | 120.7° | 120.0° |
| C5' | C6' | H6'1 | 122.5° | 120.0° |
| C6' | C5' | C4' | 123.8° | 120.0° |
| C6' | C5' | I5' | 118.3° | 120.0° |
| C4' | C5' | I5' | 118.0° | 120.0° |
| C5' | C4' | C3' | 118.0° | 120.0° |
| C5' | C4' | O4' | 121.4° | 120.0° |
| C3' | C4' | O4' | 120.6° | 120.0° |
| C4' | C3' | C2' | 122.4° | 120.0° |
| C4' | C3' | I3' | 118.1° | 120.0° |
| C4' | O4' | H4'O | 121.4° | 106.8° |
| C2' | C3' | I3' | 119.5° | 120.1° |
| C3' | C2' | H2'1 | 121.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 177.9° | 179.7° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | I3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | H61 | 179.6° | 180.0° |
| C2 | C1 | C7 | C8 | 123.9° | 90.0° |
| C2 | C1 | C7 | H71 | 1.4° | 30.0° |
| C2 | C1 | C7 | H72 | 110.8° | 149.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H21 | 179.5° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H61 | 180.0° | 179.5° |
| C1 | C6 | C5 | I5 | 179.9° | 179.7° |
| C6 | C1 | C7 | C8 | 54.0° | 90.3° |
| C6 | C1 | C7 | H71 | 179.3° | 149.7° |
| C6 | C1 | C7 | H72 | 71.2° | 29.8° |
| C7 | C1 | C2 | C3 | 177.3° | 180.0° |
| C7 | C1 | C2 | H21 | 2.6° | 0.1° |
| C7 | C1 | C6 | C5 | 177.5° | 179.8° |
| C7 | C1 | C6 | H61 | 2.5° | 0.3° |
| C1 | C7 | C8 | H71 | 125.3° | 120.0° |
| C1 | C7 | C8 | H72 | 125.3° | 120.0° |
| C1 | C7 | H71 | H72 | 115.7° | 120.0° |
| C1 | C7 | C8 | O8 | 13.5° | 0.1° |
| C1 | C7 | C8 | O9 | 166.5° | 180.0° |
| C2 | C3 | C4 | I3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | O4 | 178.9° | 180.0° |
| H21 | C2 | C3 | C4 | 179.9° | 180.0° |
| H21 | C2 | C3 | I3 | 0.1° | 0.0° |
| C3 | C4 | C5 | O4 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.2° |
| C3 | C4 | C5 | I5 | 179.7° | 180.0° |
| C3 | C4 | O4 | C1' | 86.8° | 90.0° |
| I3 | C3 | C4 | C5 | 179.6° | 180.0° |
| I3 | C3 | C4 | O4 | 1.1° | 0.0° |
| C4 | C5 | C6 | I5 | 179.8° | 179.8° |
| C4 | C5 | C6 | H61 | 179.9° | 180.0° |
| C5 | C4 | O4 | C1' | 93.8° | 90.0° |
| O4 | C4 | C5 | C6 | 178.8° | 179.8° |
| O4 | C4 | C5 | I5 | 1.0° | 0.0° |
| C4 | O4 | C1' | C6' | 14.8° | 180.0° |
| C4 | O4 | C1' | C2' | 165.3° | 0.2° |
| I5 | C5 | C6 | H61 | 0.1° | 0.2° |
| C8 | C7 | H71 | H72 | 115.6° | 120.0° |
| C7 | C8 | O8 | O9 | 180.0° | 179.9° |
| C7 | C8 | O9 | HO91 | 180.0° | 180.0° |
| H71 | C7 | C8 | O8 | 111.8° | 119.9° |
| H71 | C7 | C8 | O9 | 68.2° | 60.0° |
| H72 | C7 | C8 | O8 | 138.8° | 120.1° |
| H72 | C7 | C8 | O9 | 41.2° | 60.0° |
| O8 | C8 | O9 | HO91 | 0.0° | 0.1° |
| C6' | C1' | C2' | O4 | 179.9° | 179.8° |
| C1' | C6' | C5' | H6'1 | 180.0° | 180.0° |
| C1' | C6' | C5' | C4' | 0.0° | 0.1° |
| C1' | C6' | C5' | I5' | 179.9° | 180.0° |
| C6' | C1' | C2' | C3' | 0.2° | 0.5° |
| C6' | C1' | C2' | H2'1 | 179.8° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.2° |
| C2' | C1' | C6' | H6'1 | 179.9° | 179.8° |
| C1' | C2' | C3' | C4' | 0.1° | 0.5° |
| C1' | C2' | C3' | H2'1 | 180.0° | 179.5° |
| C1' | C2' | C3' | I3' | 180.0° | 179.8° |
| O4 | C1' | C6' | C5' | 180.0° | 180.0° |
| O4 | C1' | C6' | H6'1 | 0.0° | 0.0° |
| O4 | C1' | C2' | C3' | 180.0° | 179.7° |
| O4 | C1' | C2' | H2'1 | 0.1° | 0.2° |
| C6' | C5' | C4' | I5' | 180.0° | 179.9° |
| C6' | C5' | C4' | C3' | 0.1° | 0.1° |
| C6' | C5' | C4' | O4' | 179.8° | 180.0° |
| H6'1 | C6' | C5' | C4' | 180.0° | 179.9° |
| H6'1 | C6' | C5' | I5' | 0.1° | 0.0° |
| C5' | C4' | C3' | O4' | 179.9° | 179.9° |
| C5' | C4' | C3' | C2' | 0.0° | 0.2° |
| C5' | C4' | C3' | I3' | 179.9° | 179.9° |
| C5' | C4' | O4' | H4'O | 180.0° | 89.9° |
| I5' | C5' | C4' | C3' | 179.9° | 180.0° |
| I5' | C5' | C4' | O4' | 0.2° | 0.1° |
| C4' | C3' | C2' | I3' | 179.9° | 179.7° |
| C4' | C3' | C2' | H2'1 | 179.9° | 180.0° |
| C3' | C4' | O4' | H4'O | 0.1° | 89.9° |
| O4' | C4' | C3' | C2' | 179.9° | 179.7° |
| O4' | C4' | C3' | I3' | 0.2° | 0.0° |
| I3' | C3' | C2' | H2'1 | 0.0° | 0.2° |
