68A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C9 | N8 | sing | 1.46Å | 1.44Å | |
| C10 | N8 | sing | 1.35Å | 1.38Å | |
| C10 | C12 | sing | 1.48Å | 1.44Å | |
| O15 | C13 | doub | 1.22Å | 1.25Å | |
| C2 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| N8 | C7 | sing | 1.36Å | 1.39Å | |
| C12 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C13 | sing | 1.46Å | 1.50Å | |
| C3 | S4 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| C7 | N6 | doub | 1.30Å | 1.30Å | |
| C5 | N6 | sing | 1.35Å | 1.35Å | |
| C5 | S4 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| O14 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | N8 | 120.2° | 120.9° |
| O11 | C10 | C12 | 126.5° | 121.0° |
| C1 | C2 | C12 | 124.0° | 122.2° |
| C1 | C2 | C3 | 124.6° | 122.3° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C9 | N8 | C10 | 119.2° | 119.8° |
| C9 | N8 | C7 | 118.3° | 119.8° |
| N8 | C9 | H5 | 109.5° | 109.5° |
| N8 | C9 | H6 | 109.5° | 109.5° |
| N8 | C9 | H7 | 109.5° | 109.5° |
| N8 | C10 | C12 | 113.3° | 118.0° |
| C10 | N8 | C7 | 122.5° | 120.4° |
| C10 | C12 | C2 | 128.7° | 129.9° |
| C10 | C12 | C5 | 117.8° | 117.1° |
| O15 | C13 | C3 | 117.9° | 120.0° |
| O15 | C13 | O14 | 124.9° | 120.0° |
| C12 | C2 | C3 | 111.5° | 115.5° |
| C2 | C12 | C5 | 113.5° | 113.0° |
| C2 | C3 | C13 | 129.6° | 124.8° |
| C2 | C3 | S4 | 111.6° | 110.5° |
| N8 | C7 | N6 | 125.7° | 122.6° |
| N8 | C7 | H1 | 117.1° | 118.7° |
| C12 | C5 | N6 | 128.0° | 119.5° |
| C12 | C5 | S4 | 111.0° | 109.4° |
| C13 | C3 | S4 | 118.8° | 124.7° |
| C3 | C13 | O14 | 117.2° | 120.0° |
| C3 | S4 | C5 | 92.4° | 91.6° |
| C13 | O14 | H8 | 109.5° | 117.0° |
| C7 | N6 | C5 | 112.7° | 122.3° |
| N6 | C7 | H1 | 117.1° | 118.7° |
| N6 | C5 | S4 | 120.9° | 131.1° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H7 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | N8 | C9 | 0.2° | 0.7° |
| O11 | C10 | N8 | C12 | 179.9° | 179.3° |
| O11 | C10 | C12 | C2 | 0.4° | 0.2° |
| O11 | C10 | N8 | C7 | 179.8° | 180.0° |
| O11 | C10 | C12 | C5 | 179.8° | 179.7° |
| C1 | C2 | C12 | C10 | 0.2° | 0.0° |
| C1 | C2 | C12 | C3 | 179.9° | 180.0° |
| C1 | C2 | C12 | C5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C13 | 0.4° | 0.0° |
| C1 | C2 | C3 | S4 | 179.7° | 179.8° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C9 | N8 | C10 | C7 | 179.6° | 179.3° |
| C9 | N8 | C10 | C12 | 179.7° | 180.0° |
| C9 | N8 | C7 | N6 | 179.4° | 179.8° |
| C9 | N8 | C7 | H1 | 0.6° | 0.2° |
| N8 | C9 | H5 | H6 | 120.0° | 120.0° |
| N8 | C9 | H5 | H7 | 120.0° | 120.0° |
| N8 | C9 | H6 | H7 | 120.0° | 120.1° |
| N8 | C10 | C12 | C2 | 179.7° | 179.5° |
| N8 | C10 | C12 | C5 | 0.1° | 0.4° |
| C10 | N8 | C7 | N6 | 0.2° | 0.5° |
| C10 | N8 | C7 | H1 | 179.8° | 179.5° |
| C10 | N8 | C9 | H5 | 180.0° | 90.0° |
| C10 | N8 | C9 | H6 | 60.0° | 150.0° |
| C10 | N8 | C9 | H7 | 60.0° | 29.9° |
| C10 | C12 | C2 | C5 | 179.9° | 180.0° |
| C10 | C12 | C2 | C3 | 179.9° | 180.0° |
| C12 | C10 | N8 | C7 | 0.1° | 0.7° |
| C10 | C12 | C5 | N6 | 0.1° | 0.1° |
| C10 | C12 | C5 | S4 | 179.8° | 179.8° |
| O15 | C13 | C3 | C2 | 29.9° | 0.0° |
| O15 | C13 | C3 | O14 | 179.2° | 180.0° |
| O15 | C13 | C3 | S4 | 150.2° | 179.8° |
| O15 | C13 | O14 | H8 | 0.0° | 0.0° |
| C12 | C2 | C3 | C13 | 179.8° | 180.0° |
| C12 | C2 | C3 | S4 | 0.2° | 0.2° |
| C2 | C12 | C5 | N6 | 180.0° | 180.0° |
| C2 | C12 | C5 | S4 | 0.3° | 0.2° |
| C12 | C2 | C1 | H2 | 89.9° | 90.0° |
| C12 | C2 | C1 | H3 | 150.1° | 150.0° |
| C12 | C2 | C1 | H4 | 30.1° | 30.1° |
| C3 | C2 | C12 | C5 | 0.1° | 0.0° |
| C2 | C3 | C13 | S4 | 179.9° | 179.8° |
| C2 | C3 | C13 | O14 | 149.4° | 180.0° |
| C2 | C3 | S4 | C5 | 0.3° | 0.2° |
| C3 | C2 | C1 | H2 | 90.0° | 90.0° |
| C3 | C2 | C1 | H3 | 30.1° | 30.0° |
| C3 | C2 | C1 | H4 | 150.1° | 149.9° |
| N8 | C7 | N6 | H1 | 180.0° | 180.0° |
| N8 | C7 | N6 | C5 | 0.4° | 0.0° |
| C7 | N8 | C9 | H5 | 0.4° | 89.2° |
| C7 | N8 | C9 | H6 | 119.6° | 30.7° |
| C7 | N8 | C9 | H7 | 120.4° | 150.8° |
| C12 | C5 | S4 | C3 | 0.3° | 0.3° |
| C12 | C5 | N6 | C7 | 0.4° | 0.2° |
| C12 | C5 | N6 | S4 | 179.7° | 179.7° |
| C13 | C3 | S4 | C5 | 179.6° | 179.9° |
| C3 | C13 | O14 | H8 | 179.2° | 180.0° |
| S4 | C3 | C13 | O14 | 30.5° | 0.2° |
| C3 | S4 | C5 | N6 | 179.9° | 180.0° |
| C7 | N6 | C5 | S4 | 179.9° | 180.0° |
| C5 | N6 | C7 | H1 | 179.6° | 180.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.1° |
| H5 | C9 | H6 | H7 | 120.0° | 119.9° |
