DTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | N10 | sing | 1.47Å | 1.48Å | |
| C14 | S13 | sing | 1.76Å | 1.73Å | Aromatic |
| N10 | C11 | doub | 1.29Å | 1.33Å | Aromatic |
| C11 | S13 | sing | 1.71Å | 1.69Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C9 | C14 | 127.8° | 122.8° |
| C1 | C9 | N10 | 121.5° | 122.7° |
| C9 | C1 | H13 | 109.5° | 109.5° |
| C9 | C1 | H12 | 109.5° | 109.4° |
| C9 | C1 | H11A | 109.5° | 109.4° |
| C14 | C9 | N10 | 110.7° | 114.5° |
| C9 | C14 | S13 | 112.1° | 107.9° |
| C9 | C14 | H14 | 124.0° | 126.0° |
| C9 | N10 | C5 | 123.0° | 121.4° |
| C9 | N10 | C11 | 114.2° | 117.1° |
| C5 | N10 | C11 | 122.8° | 121.4° |
| N10 | C5 | H53 | 109.5° | 109.5° |
| N10 | C5 | H52 | 109.5° | 109.5° |
| N10 | C5 | H51 | 109.5° | 109.5° |
| C14 | S13 | C11 | 90.3° | 90.3° |
| S13 | C14 | H14 | 124.0° | 126.1° |
| N10 | C11 | S13 | 112.8° | 110.1° |
| N10 | C11 | H11 | 123.6° | 124.9° |
| S13 | C11 | H11 | 123.6° | 125.0° |
| H13 | C1 | H12 | 109.4° | 109.5° |
| H13 | C1 | H11A | 109.5° | 109.5° |
| H12 | C1 | H11A | 109.5° | 109.5° |
| H53 | C5 | H52 | 109.5° | 109.5° |
| H53 | C5 | H51 | 109.5° | 109.4° |
| H52 | C5 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C9 | C14 | N10 | 179.9° | 179.9° |
| C1 | C9 | N10 | C5 | 0.1° | 0.3° |
| C1 | C9 | C14 | S13 | 179.9° | 179.9° |
| C1 | C9 | N10 | C11 | 179.9° | 179.9° |
| C1 | C9 | C14 | H14 | 0.1° | 0.1° |
| C9 | C1 | H13 | H12 | 120.0° | 120.0° |
| C9 | C1 | H13 | H11A | 120.0° | 120.0° |
| C9 | C1 | H12 | H11A | 120.0° | 119.9° |
| C14 | C9 | N10 | C5 | 179.9° | 179.8° |
| C9 | C14 | S13 | H14 | 180.0° | 180.0° |
| C14 | C9 | N10 | C11 | 0.0° | 0.0° |
| C9 | C14 | S13 | C11 | 0.0° | 0.0° |
| C14 | C9 | C1 | H13 | 90.0° | 89.9° |
| C14 | C9 | C1 | H12 | 150.1° | 150.0° |
| C14 | C9 | C1 | H11A | 30.1° | 30.1° |
| C9 | N10 | C5 | C11 | 180.0° | 179.7° |
| N10 | C9 | C14 | S13 | 0.0° | 0.0° |
| C9 | N10 | C11 | S13 | 0.1° | 0.0° |
| C9 | N10 | C11 | H11 | 179.9° | 180.0° |
| N10 | C9 | C14 | H14 | 180.0° | 180.0° |
| N10 | C9 | C1 | H13 | 89.9° | 90.0° |
| N10 | C9 | C1 | H12 | 30.0° | 30.1° |
| N10 | C9 | C1 | H11A | 150.0° | 150.0° |
| C9 | N10 | C5 | H53 | 180.0° | 89.8° |
| C9 | N10 | C5 | H52 | 60.0° | 30.3° |
| C9 | N10 | C5 | H51 | 60.0° | 150.3° |
| C5 | N10 | C11 | S13 | 179.9° | 179.7° |
| C5 | N10 | C11 | H11 | 0.1° | 0.2° |
| N10 | C5 | H53 | H52 | 120.0° | 120.1° |
| N10 | C5 | H53 | H51 | 120.0° | 120.0° |
| N10 | C5 | H52 | H51 | 120.0° | 120.0° |
| C14 | S13 | C11 | N10 | 0.1° | 0.0° |
| C14 | S13 | C11 | H11 | 179.9° | 180.0° |
| N10 | C11 | S13 | H11 | 180.0° | 180.0° |
| C11 | N10 | C5 | H53 | 0.1° | 89.9° |
| C11 | N10 | C5 | H52 | 120.0° | 150.0° |
| C11 | N10 | C5 | H51 | 120.0° | 30.0° |
| C11 | S13 | C14 | H14 | 180.0° | 180.0° |
| H13 | C1 | H12 | H11A | 120.0° | 120.1° |
| H53 | C5 | H52 | H51 | 120.0° | 119.9° |
