6P5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C5 | sing | 1.51Å | 1.51Å | |
| N7 | N8 | sing | 1.40Å | 1.37Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| N8 | C11 | doub | 1.31Å | 1.41Å | Aromatic |
| C5 | N3 | sing | 1.31Å | 1.58Å | Aromatic |
| C5 | C1 | doub | 1.35Å | 1.46Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.43Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.51Å | |
| C6 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | S2 | sing | 1.76Å | 1.56Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | S2 | sing | 1.76Å | 1.58Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.49Å | |
| C12 | C10 | doub | 1.40Å | 1.35Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.51Å | Aromatic |
| C10 | C13 | sing | 1.40Å | 1.50Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C14 | sing | 1.38Å | 1.51Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C5 | N3 | 123.2° | 122.2° |
| C16 | C5 | C1 | 128.8° | 122.2° |
| C5 | C16 | H4 | 109.5° | 109.6° |
| C5 | C16 | H5 | 109.5° | 109.5° |
| C5 | C16 | H6 | 109.5° | 109.4° |
| N8 | N7 | C6 | 108.3° | 107.7° |
| N7 | N8 | C11 | 109.0° | 108.8° |
| N8 | N7 | H10 | 125.8° | 126.1° |
| N7 | C6 | C1 | 122.9° | 126.4° |
| N7 | C6 | C9 | 109.3° | 107.1° |
| C6 | N7 | H10 | 125.8° | 126.2° |
| N8 | C11 | C9 | 106.1° | 108.7° |
| N8 | C11 | H1 | 127.0° | 125.7° |
| N3 | C5 | C1 | 108.1° | 115.5° |
| C5 | N3 | C4 | 108.4° | 117.2° |
| C5 | C1 | C6 | 124.9° | 126.0° |
| C5 | C1 | S2 | 109.5° | 108.1° |
| N3 | C4 | S2 | 110.0° | 109.3° |
| N3 | C4 | C10 | 120.2° | 125.4° |
| C1 | C6 | C9 | 127.7° | 126.5° |
| C6 | C1 | S2 | 125.6° | 125.9° |
| C6 | C9 | C11 | 107.2° | 107.7° |
| C6 | C9 | H11 | 126.4° | 126.1° |
| C1 | S2 | C4 | 104.0° | 89.9° |
| C9 | C11 | H1 | 126.9° | 125.6° |
| C11 | C9 | H11 | 126.4° | 126.2° |
| S2 | C4 | C10 | 129.7° | 125.4° |
| C4 | C10 | C12 | 120.4° | 120.1° |
| C4 | C10 | C13 | 118.1° | 120.2° |
| C10 | C12 | C15 | 119.0° | 119.8° |
| C12 | C10 | C13 | 121.1° | 119.7° |
| C10 | C12 | H12 | 120.5° | 120.1° |
| C12 | C15 | C17 | 119.8° | 120.1° |
| C12 | C15 | H3 | 120.1° | 119.9° |
| C15 | C12 | H12 | 120.5° | 120.1° |
| C10 | C13 | C14 | 119.6° | 119.9° |
| C10 | C13 | H2 | 120.2° | 120.0° |
| C15 | C17 | C14 | 120.5° | 120.3° |
| C15 | C17 | C18 | 120.6° | 119.8° |
| C17 | C15 | H3 | 120.1° | 119.9° |
| C13 | C14 | C17 | 119.9° | 120.1° |
| C14 | C13 | H2 | 120.2° | 120.1° |
| C13 | C14 | H13 | 120.1° | 119.9° |
| C14 | C17 | C18 | 119.0° | 119.9° |
| C17 | C14 | H13 | 120.0° | 119.9° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | C18 | H9 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H4 | C16 | H6 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.5° | 109.4° |
| H7 | C18 | H8 | 109.4° | 109.4° |
| H7 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C5 | N3 | C1 | 180.0° | 179.9° |
| C16 | C5 | N3 | C4 | 179.8° | 180.0° |
| C16 | C5 | C1 | C6 | 2.0° | 0.1° |
| C16 | C5 | C1 | S2 | 179.7° | 180.0° |
| C5 | C16 | H4 | H5 | 120.0° | 120.1° |
| C5 | C16 | H4 | H6 | 120.0° | 120.0° |
| C5 | C16 | H5 | H6 | 120.0° | 119.9° |
| N8 | N7 | C6 | H10 | 180.0° | 179.8° |
| N8 | N7 | C6 | C1 | 177.4° | 180.0° |
| N8 | N7 | C6 | C9 | 1.1° | 0.4° |
| N7 | N8 | C11 | C9 | 0.6° | 0.0° |
| N7 | N8 | C11 | H1 | 179.4° | 179.8° |
| C6 | N7 | N8 | C11 | 0.3° | 0.2° |
| N7 | C6 | C1 | C5 | 36.1° | 40.0° |
| N7 | C6 | C1 | C9 | 175.5° | 179.6° |
| N7 | C6 | C1 | S2 | 141.9° | 139.8° |
| N7 | C6 | C9 | C11 | 1.6° | 0.4° |
| N7 | C6 | C9 | H11 | 178.5° | 179.6° |
| N8 | C11 | C9 | C6 | 1.3° | 0.2° |
| N8 | C11 | C9 | H1 | 180.0° | 179.8° |
| C11 | N8 | N7 | H10 | 179.7° | 179.9° |
| N8 | C11 | C9 | H11 | 178.7° | 179.7° |
| N3 | C5 | C1 | C6 | 178.1° | 179.7° |
| N3 | C5 | C1 | S2 | 0.3° | 0.1° |
| C5 | N3 | C4 | S2 | 0.0° | 0.0° |
| C5 | N3 | C4 | C10 | 176.7° | 180.0° |
| N3 | C5 | C16 | H4 | 0.0° | 95.2° |
| N3 | C5 | C16 | H5 | 120.0° | 144.7° |
| N3 | C5 | C16 | H6 | 120.0° | 24.8° |
| C1 | C5 | N3 | C4 | 0.1° | 0.1° |
| C5 | C1 | C6 | S2 | 178.0° | 179.8° |
| C5 | C1 | C6 | C9 | 148.3° | 139.5° |
| C5 | C1 | S2 | C4 | 0.3° | 0.1° |
| C1 | C5 | C16 | H4 | 180.0° | 84.7° |
| C1 | C5 | C16 | H5 | 60.1° | 35.4° |
| C1 | C5 | C16 | H6 | 60.0° | 155.3° |
| N3 | C4 | S2 | C1 | 0.2° | 0.0° |
| N3 | C4 | S2 | C10 | 176.4° | 180.0° |
| N3 | C4 | C10 | C12 | 15.4° | 179.7° |
| N3 | C4 | C10 | C13 | 157.4° | 0.0° |
| C1 | C6 | C9 | C11 | 177.6° | 180.0° |
| C6 | C1 | S2 | C4 | 178.0° | 179.8° |
| C1 | C6 | N7 | H10 | 2.6° | 0.2° |
| C1 | C6 | C9 | H11 | 2.4° | 0.0° |
| C9 | C6 | C1 | S2 | 33.6° | 40.7° |
| C6 | C9 | C11 | H11 | 180.0° | 180.0° |
| C6 | C9 | C11 | H1 | 178.7° | 180.0° |
| C9 | C6 | N7 | H10 | 178.8° | 179.8° |
| C1 | S2 | C4 | C10 | 176.2° | 180.0° |
| S2 | C4 | C10 | C12 | 168.6° | 0.3° |
| S2 | C4 | C10 | C13 | 18.6° | 180.0° |
| C4 | C10 | C12 | C13 | 172.6° | 179.7° |
| C4 | C10 | C12 | C15 | 177.0° | 179.7° |
| C4 | C10 | C13 | C14 | 177.3° | 180.0° |
| C4 | C10 | C13 | H2 | 2.7° | 0.0° |
| C4 | C10 | C12 | H12 | 3.0° | 0.4° |
| C10 | C12 | C15 | H12 | 180.0° | 179.9° |
| C10 | C12 | C15 | C17 | 2.4° | 0.4° |
| C12 | C10 | C13 | C14 | 4.6° | 0.3° |
| C12 | C10 | C13 | H2 | 175.5° | 179.7° |
| C10 | C12 | C15 | H3 | 177.6° | 179.8° |
| C15 | C12 | C10 | C13 | 4.4° | 0.0° |
| C12 | C15 | C17 | H3 | 180.0° | 179.3° |
| C12 | C15 | C17 | C14 | 0.3° | 0.7° |
| C12 | C15 | C17 | C18 | 180.0° | 179.3° |
| C10 | C13 | C14 | H2 | 180.0° | 180.0° |
| C10 | C13 | C14 | C17 | 2.4° | 0.0° |
| C13 | C10 | C12 | H12 | 175.6° | 180.0° |
| C10 | C13 | C14 | H13 | 177.6° | 180.0° |
| C15 | C17 | C14 | C13 | 0.4° | 0.5° |
| C15 | C17 | C14 | C18 | 179.7° | 180.0° |
| C15 | C17 | C18 | H7 | 89.9° | 90.0° |
| C15 | C17 | C18 | H8 | 150.2° | 150.0° |
| C15 | C17 | C18 | H9 | 30.1° | 30.0° |
| C17 | C15 | C12 | H12 | 177.6° | 179.5° |
| C15 | C17 | C14 | H13 | 179.6° | 179.5° |
| C13 | C14 | C17 | H13 | 180.0° | 179.9° |
| C13 | C14 | C17 | C18 | 179.8° | 179.6° |
| C17 | C14 | C13 | H2 | 177.6° | 179.9° |
| C14 | C17 | C15 | H3 | 179.6° | 180.0° |
| C14 | C17 | C18 | H7 | 89.8° | 90.0° |
| C14 | C17 | C18 | H8 | 30.1° | 30.0° |
| C14 | C17 | C18 | H9 | 150.1° | 150.0° |
| C18 | C17 | C15 | H3 | 0.1° | 0.0° |
| C17 | C18 | H7 | H8 | 120.0° | 120.0° |
| C17 | C18 | H7 | H9 | 120.0° | 120.0° |
| C17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C18 | C17 | C14 | H13 | 0.1° | 0.5° |
| H1 | C11 | C9 | H11 | 1.3° | 0.0° |
| H2 | C13 | C14 | H13 | 2.4° | 0.0° |
| H3 | C15 | C12 | H12 | 2.4° | 0.1° |
| H4 | C16 | H5 | H6 | 120.0° | 119.9° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
