T7A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.36Å | 1.36Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.75Å | Aromatic |
| N | C6 | sing | 1.39Å | 1.38Å | |
| C7 | N | sing | 1.35Å | 1.37Å | |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | C1 | doub | 1.42Å | 1.39Å | Aromatic |
| C9 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.5° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.5° | 109.5° |
| O | C1 | C2 | 125.1° | 119.9° |
| O | C1 | C9 | 115.0° | 119.8° |
| C1 | C2 | C3 | 120.0° | 120.6° |
| C2 | C1 | C9 | 119.9° | 120.3° |
| C1 | C2 | H3 | 120.0° | 119.8° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H3 | 120.0° | 119.7° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 118.0° | 120.3° |
| C3 | C4 | H5 | 121.0° | 119.8° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C4 | C5 | S | 128.4° | 131.2° |
| C4 | C5 | C9 | 122.3° | 120.4° |
| C5 | C4 | H5 | 121.0° | 119.8° |
| C5 | S | C6 | 88.2° | 90.4° |
| S | C5 | C9 | 109.3° | 108.4° |
| S | C6 | N | 122.7° | 124.8° |
| S | C6 | N1 | 116.9° | 110.4° |
| C6 | N | C7 | 125.6° | 120.0° |
| N | C6 | N1 | 120.4° | 124.8° |
| C6 | N | H6 | 117.2° | 120.0° |
| N | C7 | O1 | 121.8° | 120.0° |
| N | C7 | C8 | 115.2° | 120.0° |
| C7 | N | H6 | 117.2° | 120.0° |
| O1 | C7 | C8 | 122.9° | 120.0° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C6 | N1 | C9 | 109.4° | 117.9° |
| N1 | C9 | C1 | 125.8° | 128.7° |
| N1 | C9 | C5 | 115.7° | 112.9° |
| C1 | C9 | C5 | 118.5° | 118.4° |
| H9 | C8 | H7 | 109.4° | 109.4° |
| H9 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 9.1° | 0.0° |
| C | O | C1 | C9 | 171.3° | 180.0° |
| O | C | H1 | H2 | 120.0° | 120.1° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C1 | C2 | C9 | 179.6° | 180.0° |
| O | C1 | C2 | C3 | 179.8° | 180.0° |
| O | C1 | C9 | N1 | 0.3° | 0.0° |
| O | C1 | C9 | C5 | 179.8° | 180.0° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H | 60.0° | 60.1° |
| O | C1 | C2 | H3 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C9 | N1 | 179.9° | 180.0° |
| C2 | C1 | C9 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H4 | 179.9° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C9 | 0.2° | 0.0° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | S | 180.0° | 180.0° |
| C3 | C4 | C5 | C9 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 179.9° | 179.9° |
| C4 | C5 | S | C9 | 180.0° | 180.0° |
| C4 | C5 | S | C6 | 176.6° | 180.0° |
| C4 | C5 | C9 | N1 | 179.9° | 180.0° |
| C4 | C5 | C9 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 179.9° |
| C5 | S | C6 | N | 173.3° | 180.0° |
| C5 | S | C6 | N1 | 6.7° | 0.0° |
| S | C5 | C9 | N1 | 0.0° | 0.0° |
| S | C5 | C9 | C1 | 179.9° | 180.0° |
| S | C5 | C4 | H5 | 0.0° | 0.0° |
| S | C6 | N | N1 | 179.9° | 180.0° |
| S | C6 | N | C7 | 3.6° | 0.0° |
| S | C6 | N1 | C9 | 7.7° | 0.0° |
| C6 | S | C5 | C9 | 3.4° | 0.0° |
| S | C6 | N | H6 | 176.3° | 179.9° |
| C6 | N | C7 | H6 | 180.0° | 179.9° |
| C6 | N | C7 | O1 | 0.0° | 0.1° |
| C6 | N | C7 | C8 | 180.0° | 180.0° |
| N | C6 | N1 | C9 | 172.3° | 180.0° |
| N | C7 | O1 | C8 | 179.9° | 179.9° |
| C7 | N | C6 | N1 | 176.4° | 180.0° |
| N | C7 | C8 | H9 | 179.9° | 90.1° |
| N | C7 | C8 | H7 | 60.1° | 150.0° |
| N | C7 | C8 | H8 | 59.9° | 30.0° |
| O1 | C7 | C8 | H9 | 0.0° | 90.0° |
| O1 | C7 | C8 | H7 | 120.0° | 29.9° |
| O1 | C7 | C8 | H8 | 120.0° | 150.0° |
| O1 | C7 | N | H6 | 179.9° | 180.0° |
| C7 | C8 | H9 | H7 | 120.0° | 120.0° |
| C7 | C8 | H9 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.1° |
| C8 | C7 | N | H6 | 0.0° | 0.1° |
| C6 | N1 | C9 | C1 | 175.1° | 180.0° |
| C6 | N1 | C9 | C5 | 4.8° | 0.0° |
| N1 | C6 | N | H6 | 3.6° | 0.1° |
| N1 | C9 | C1 | C5 | 179.8° | 180.0° |
| C9 | C1 | C2 | H3 | 179.8° | 179.9° |
| C9 | C5 | C4 | H5 | 179.9° | 180.0° |
| H5 | C4 | C3 | H4 | 0.1° | 0.1° |
| H9 | C8 | H7 | H8 | 120.0° | 120.0° |
| H1 | C | H2 | H | 120.0° | 119.9° |
| H3 | C2 | C3 | H4 | 0.1° | 0.1° |
