3MT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N7 | sing | 1.47Å | 1.48Å | |
| C1 | H11A | sing | 1.09Å | 1.09Å | |
| C1 | H12 | sing | 1.09Å | 1.09Å | |
| C1 | H13 | sing | 1.09Å | 1.09Å | |
| N7 | C5 | sing | 1.32Å | 1.39Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | S10 | sing | 1.79Å | 1.73Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S10 | C8 | sing | 1.74Å | 1.70Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C1 | H11A | 109.0° | 109.5° |
| N7 | C1 | H12 | 108.9° | 109.5° |
| N7 | C1 | H13 | 108.9° | 109.5° |
| C1 | N7 | C5 | 122.5° | 119.3° |
| C1 | N7 | C8 | 124.0° | 119.3° |
| H11A | C1 | H12 | 109.9° | 109.5° |
| H11A | C1 | H13 | 109.8° | 109.4° |
| H12 | C1 | H13 | 110.3° | 109.5° |
| C5 | N7 | C8 | 113.5° | 121.4° |
| N7 | C5 | C11 | 112.5° | 118.4° |
| N7 | C5 | H5 | 119.6° | 120.8° |
| N7 | C8 | S10 | 112.7° | 102.2° |
| N7 | C8 | H8 | 123.0° | 128.9° |
| C11 | C5 | H5 | 127.9° | 120.9° |
| C5 | C11 | S10 | 110.9° | 100.6° |
| C5 | C11 | H11 | 127.8° | 129.7° |
| S10 | C11 | H11 | 121.3° | 129.7° |
| C11 | S10 | C8 | 90.5° | 97.4° |
| S10 | C8 | H8 | 124.3° | 128.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C1 | H11A | H12 | 119.3° | 120.0° |
| N7 | C1 | H11A | H13 | 119.3° | 120.0° |
| N7 | C1 | H12 | H13 | 119.5° | 120.0° |
| C1 | N7 | C5 | C8 | 179.8° | 179.7° |
| C1 | N7 | C5 | C11 | 179.9° | 179.8° |
| C1 | N7 | C5 | H5 | 0.2° | 0.2° |
| C1 | N7 | C8 | S10 | 180.0° | 180.0° |
| C1 | N7 | C8 | H8 | 0.1° | 0.1° |
| H11A | C1 | H12 | H13 | 121.1° | 119.9° |
| H11A | C1 | N7 | C5 | 179.7° | 149.7° |
| H11A | C1 | N7 | C8 | 0.5° | 30.0° |
| H12 | C1 | N7 | C5 | 60.5° | 90.3° |
| H12 | C1 | N7 | C8 | 119.3° | 90.0° |
| H13 | C1 | N7 | C5 | 59.9° | 29.7° |
| H13 | C1 | N7 | C8 | 120.3° | 150.0° |
| N7 | C5 | C11 | H5 | 179.8° | 179.6° |
| N7 | C5 | C11 | S10 | 0.1° | 0.4° |
| N7 | C5 | C11 | H11 | 179.9° | 179.8° |
| C5 | N7 | C8 | S10 | 0.1° | 0.3° |
| C5 | N7 | C8 | H8 | 179.9° | 179.7° |
| C8 | N7 | C5 | C11 | 0.1° | 0.5° |
| C8 | N7 | C5 | H5 | 180.0° | 179.9° |
| N7 | C8 | S10 | C11 | 0.1° | 0.0° |
| N7 | C8 | S10 | H8 | 179.9° | 179.9° |
| C5 | C11 | S10 | H11 | 180.0° | 179.8° |
| C5 | C11 | S10 | C8 | 0.0° | 0.2° |
| H5 | C5 | C11 | S10 | 179.9° | 180.0° |
| H5 | C5 | C11 | H11 | 0.0° | 0.2° |
| C11 | S10 | C8 | H8 | 180.0° | 180.0° |
| H11 | C11 | S10 | C8 | 180.0° | 180.0° |
