05Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C6 | sing | 1.76Å | 1.80Å | |
| N1 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.76Å | |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.33Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C13 | C12 | H2 | 120.4° | 120.0° |
| C12 | C13 | H3 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H4 | 119.6° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.0° |
| C12 | C11 | H1 | 119.5° | 120.0° |
| C11 | C12 | H2 | 120.4° | 120.0° |
| C14 | C15 | C10 | 119.7° | 120.0° |
| C15 | C14 | H4 | 119.7° | 120.0° |
| C14 | C15 | H5 | 120.2° | 120.0° |
| C11 | C10 | C15 | 119.2° | 120.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C10 | C11 | H1 | 119.4° | 120.0° |
| C15 | C10 | C9 | 121.3° | 120.0° |
| C10 | C15 | H5 | 120.2° | 120.0° |
| C10 | C9 | S1 | 117.0° | 109.5° |
| C10 | C9 | H7 | 107.5° | 109.5° |
| C10 | C9 | H8 | 107.6° | 109.5° |
| C9 | S1 | C6 | 103.4° | 100.0° |
| S1 | C9 | H7 | 107.6° | 109.5° |
| S1 | C9 | H8 | 107.6° | 109.5° |
| S1 | C6 | N1 | 116.9° | 120.8° |
| S1 | C6 | C5 | 122.8° | 120.7° |
| C6 | N1 | C2 | 119.7° | 121.1° |
| N1 | C6 | C5 | 120.3° | 118.5° |
| N1 | C2 | CL1 | 116.1° | 118.8° |
| N1 | C2 | N3 | 123.6° | 122.5° |
| C6 | C5 | N7 | 135.9° | 135.3° |
| C6 | C5 | C4 | 117.5° | 118.7° |
| CL1 | C2 | N3 | 120.3° | 118.7° |
| C2 | N3 | C4 | 119.5° | 120.6° |
| N7 | C5 | C4 | 106.6° | 106.1° |
| C5 | N7 | C8 | 108.7° | 107.2° |
| C5 | N7 | H9 | 125.6° | 126.3° |
| C5 | C4 | N3 | 119.4° | 118.7° |
| C5 | C4 | N9 | 107.5° | 106.9° |
| N3 | C4 | N9 | 133.1° | 134.5° |
| N7 | C8 | N9 | 109.7° | 110.1° |
| N7 | C8 | H6 | 125.2° | 124.9° |
| C8 | N7 | H9 | 125.6° | 126.5° |
| C4 | N9 | C8 | 107.5° | 109.8° |
| N9 | C8 | H6 | 125.2° | 125.0° |
| H7 | C9 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C13 | C12 | C11 | H1 | 179.3° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | H4 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 0.1° | 0.5° |
| C14 | C13 | C12 | H2 | 179.6° | 180.0° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.7° | 0.3° |
| C12 | C11 | C10 | C9 | 179.7° | 179.9° |
| C11 | C12 | C13 | H3 | 179.6° | 180.0° |
| C14 | C15 | C10 | C11 | 0.3° | 0.6° |
| C14 | C15 | C10 | H5 | 180.0° | 179.5° |
| C14 | C15 | C10 | C9 | 179.3° | 179.7° |
| C15 | C14 | C13 | H3 | 180.0° | 179.8° |
| C11 | C10 | C15 | C9 | 179.0° | 179.7° |
| C11 | C10 | C9 | S1 | 149.3° | 90.0° |
| C10 | C11 | C12 | H2 | 179.3° | 180.0° |
| C11 | C10 | C15 | H5 | 179.7° | 179.9° |
| C11 | C10 | C9 | H7 | 89.6° | 149.9° |
| C11 | C10 | C9 | H8 | 28.2° | 30.0° |
| C15 | C10 | C9 | S1 | 31.7° | 90.3° |
| C15 | C10 | C11 | H1 | 179.3° | 179.7° |
| C10 | C15 | C14 | H4 | 179.9° | 179.7° |
| C15 | C10 | C9 | H7 | 89.3° | 29.8° |
| C15 | C10 | C9 | H8 | 152.8° | 149.8° |
| C10 | C9 | S1 | H7 | 121.1° | 120.0° |
| C10 | C9 | S1 | H8 | 121.1° | 120.0° |
| C10 | C9 | S1 | C6 | 164.6° | 180.0° |
| C9 | C10 | C11 | H1 | 0.3° | 0.0° |
| C9 | C10 | C15 | H5 | 0.8° | 0.2° |
| C10 | C9 | H7 | H8 | 116.6° | 120.0° |
| C9 | S1 | C6 | N1 | 29.7° | 0.0° |
| C9 | S1 | C6 | C5 | 147.6° | 180.0° |
| S1 | C9 | H7 | H8 | 116.6° | 120.0° |
| S1 | C6 | N1 | C5 | 177.3° | 180.0° |
| S1 | C6 | N1 | C2 | 179.1° | 179.9° |
| S1 | C6 | C5 | N7 | 2.4° | 0.0° |
| S1 | C6 | C5 | C4 | 178.5° | 179.9° |
| C6 | S1 | C9 | H7 | 74.4° | 60.0° |
| C6 | S1 | C9 | H8 | 43.5° | 60.0° |
| C6 | N1 | C2 | CL1 | 179.3° | 179.7° |
| C6 | N1 | C2 | N3 | 1.0° | 0.1° |
| N1 | C6 | C5 | N7 | 179.5° | 179.9° |
| N1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C2 | N1 | C6 | C5 | 1.8° | 0.0° |
| N1 | C2 | CL1 | N3 | 179.7° | 179.7° |
| N1 | C2 | N3 | C4 | 0.3° | 0.1° |
| C6 | C5 | N7 | C4 | 179.2° | 179.9° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | N7 | C8 | 179.3° | 180.0° |
| C6 | C5 | C4 | N9 | 179.4° | 180.0° |
| C6 | C5 | N7 | H9 | 0.7° | 0.1° |
| CL1 | C2 | N3 | C4 | 179.5° | 179.7° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | N9 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 179.5° | 180.0° |
| C5 | N7 | C8 | H9 | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.1° |
| C5 | N7 | C8 | H6 | 179.9° | 180.0° |
| C5 | C4 | N3 | N9 | 179.3° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.1° |
| C5 | C4 | N9 | C8 | 0.1° | 0.0° |
| C4 | C5 | N7 | H9 | 179.9° | 180.0° |
| N3 | C4 | N9 | C8 | 179.4° | 180.0° |
| N7 | C8 | N9 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | H6 | 180.0° | 180.0° |
| C4 | N9 | C8 | H6 | 179.9° | 180.0° |
| N9 | C8 | N7 | H9 | 179.9° | 180.0° |
| H1 | C11 | C12 | H2 | 0.7° | 0.1° |
| H2 | C12 | C13 | H3 | 0.4° | 0.1° |
| H3 | C13 | C14 | H4 | 0.0° | 0.0° |
| H4 | C14 | C15 | H5 | 0.1° | 0.2° |
| H6 | C8 | N7 | H9 | 0.2° | 0.0° |
