70S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C14 | sing | 1.34Å | 1.35Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| N12 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | N16 | sing | 1.40Å | 1.35Å | |
| N16 | H1 | sing | 0.97Å | 1.00Å | |
| N16 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N13 | N12 | 107.1° | 110.0° |
| N13 | C14 | C4 | 106.9° | 107.8° |
| N13 | C14 | H4 | 126.5° | 126.1° |
| C14 | N13 | H5 | 126.4° | 125.0° |
| N13 | N12 | C5 | 110.8° | 108.9° |
| N12 | N13 | H5 | 126.5° | 125.0° |
| C14 | C4 | C5 | 110.1° | 106.5° |
| C14 | C4 | C3 | 129.2° | 134.7° |
| C4 | C14 | H4 | 126.6° | 126.0° |
| N12 | C5 | C4 | 105.1° | 106.8° |
| N12 | C5 | C6 | 134.6° | 134.6° |
| C5 | C4 | C3 | 120.6° | 118.8° |
| C4 | C5 | C6 | 120.3° | 118.7° |
| C4 | C3 | C2 | 119.3° | 119.5° |
| C4 | C3 | H3 | 120.4° | 120.3° |
| C5 | C6 | C1 | 119.6° | 119.7° |
| C5 | C6 | H6 | 120.2° | 120.2° |
| C3 | C2 | C1 | 120.3° | 121.5° |
| C3 | C2 | N16 | 119.7° | 119.2° |
| C2 | C3 | H3 | 120.3° | 120.2° |
| C6 | C1 | C2 | 119.8° | 121.8° |
| C1 | C6 | H6 | 120.2° | 120.1° |
| C6 | C1 | H7 | 120.1° | 119.1° |
| C1 | C2 | N16 | 120.0° | 119.2° |
| C2 | C1 | H7 | 120.1° | 119.1° |
| C2 | N16 | H1 | 109.5° | 120.0° |
| C2 | N16 | H2 | 109.5° | 120.0° |
| H1 | N16 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N13 | N12 | H5 | 180.0° | 180.0° |
| N13 | C14 | C4 | H4 | 180.0° | 179.9° |
| C14 | N13 | N12 | C5 | 0.2° | 0.0° |
| N13 | C14 | C4 | C5 | 0.2° | 0.0° |
| N13 | C14 | C4 | C3 | 179.8° | 180.0° |
| N12 | N13 | C14 | C4 | 0.2° | 0.0° |
| N13 | N12 | C5 | C4 | 0.1° | 0.0° |
| N13 | N12 | C5 | C6 | 179.8° | 180.0° |
| N12 | N13 | C14 | H4 | 179.8° | 179.9° |
| C14 | C4 | C5 | N12 | 0.0° | 0.0° |
| C14 | C4 | C5 | C3 | 180.0° | 180.0° |
| C14 | C4 | C5 | C6 | 180.0° | 180.0° |
| C14 | C4 | C3 | C2 | 180.0° | 180.0° |
| C14 | C4 | C3 | H3 | 0.0° | 0.1° |
| C4 | C14 | N13 | H5 | 179.8° | 179.9° |
| N12 | C5 | C4 | C6 | 179.9° | 180.0° |
| N12 | C5 | C4 | C3 | 179.9° | 180.0° |
| N12 | C5 | C6 | C1 | 180.0° | 180.0° |
| C5 | N12 | N13 | H5 | 179.8° | 180.0° |
| N12 | C5 | C6 | H6 | 0.0° | 0.1° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C4 | C14 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | N16 | 180.0° | 179.7° |
| C3 | C4 | C14 | H4 | 0.2° | 0.1° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | H7 | 179.9° | 179.7° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C3 | C2 | C1 | N16 | 179.9° | 179.7° |
| C3 | C2 | N16 | H1 | 180.0° | 179.8° |
| C3 | C2 | N16 | H2 | 60.0° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.8° |
| C6 | C1 | C2 | H7 | 180.0° | 179.8° |
| C6 | C1 | C2 | N16 | 179.9° | 179.8° |
| C1 | C2 | N16 | H1 | 0.0° | 0.1° |
| C1 | C2 | N16 | H2 | 120.1° | 179.8° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | N16 | H1 | H2 | 120.0° | 179.8° |
| N16 | C2 | C3 | H3 | 0.0° | 0.3° |
| N16 | C2 | C1 | H7 | 0.1° | 0.0° |
| H4 | C14 | N13 | H5 | 0.2° | 0.0° |
| H6 | C6 | C1 | H7 | 0.1° | 0.2° |
