17W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.49Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | S10 | sing | 1.81Å | 1.76Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| S10 | C8 | sing | 1.76Å | 1.77Å | |
| C8 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N9 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.43Å | 1.43Å | |
| O13 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N9 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.7° | 119.8° |
| C4 | C3 | N7 | 134.0° | 133.4° |
| C4 | C3 | C2 | 119.1° | 119.5° |
| C3 | C4 | H12 | 120.1° | 120.2° |
| C4 | C5 | C6 | 121.1° | 120.5° |
| C5 | C4 | H12 | 120.1° | 120.0° |
| C4 | C5 | H13 | 119.4° | 119.8° |
| C3 | N7 | C8 | 105.9° | 109.6° |
| N7 | C3 | C2 | 106.8° | 107.2° |
| N7 | C8 | S10 | 121.8° | 125.1° |
| N7 | C8 | N9 | 115.1° | 109.8° |
| C3 | C2 | N9 | 107.0° | 106.2° |
| C3 | C2 | C1 | 118.8° | 120.0° |
| C5 | C6 | C1 | 121.4° | 120.4° |
| C6 | C5 | H13 | 119.4° | 119.7° |
| C5 | C6 | H14 | 119.3° | 119.8° |
| S10 | C11 | C12 | 111.1° | 109.4° |
| C11 | S10 | C8 | 114.3° | 100.0° |
| S10 | C11 | H8 | 109.1° | 109.4° |
| S10 | C11 | H9 | 109.0° | 109.5° |
| C11 | C12 | O13 | 107.7° | 109.5° |
| C11 | C12 | H6 | 109.9° | 109.5° |
| C11 | C12 | H7 | 109.9° | 109.5° |
| C12 | C11 | H8 | 109.1° | 109.5° |
| C12 | C11 | H9 | 109.1° | 109.5° |
| S10 | C8 | N9 | 123.1° | 125.1° |
| C8 | N9 | C2 | 105.1° | 107.2° |
| C8 | N9 | H10 | 127.4° | 126.3° |
| C6 | C1 | C2 | 119.9° | 119.8° |
| C1 | C6 | H14 | 119.3° | 119.8° |
| C6 | C1 | H15 | 120.1° | 120.1° |
| N9 | C2 | C1 | 134.2° | 133.8° |
| C2 | N9 | H10 | 127.5° | 126.4° |
| C2 | C1 | H15 | 120.1° | 120.1° |
| C12 | O13 | C14 | 122.7° | 117.0° |
| O13 | C12 | H6 | 109.9° | 109.5° |
| O13 | C12 | H7 | 109.9° | 109.4° |
| O13 | C14 | C15 | 120.7° | 120.0° |
| O13 | C14 | C19 | 119.2° | 120.1° |
| C15 | C14 | C19 | 120.1° | 119.9° |
| C14 | C15 | C16 | 119.7° | 119.9° |
| C14 | C15 | H5 | 120.1° | 120.0° |
| C14 | C19 | C18 | 120.5° | 119.9° |
| C14 | C19 | H1 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H4 | 120.2° | 120.0° |
| C16 | C15 | H5 | 120.2° | 120.1° |
| C19 | C18 | C17 | 118.9° | 120.1° |
| C18 | C19 | H1 | 119.7° | 120.0° |
| C19 | C18 | H2 | 120.6° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.1° |
| C16 | C17 | H3 | 119.5° | 120.0° |
| C17 | C16 | H4 | 120.2° | 120.0° |
| C17 | C18 | H2 | 120.5° | 120.0° |
| C18 | C17 | H3 | 119.4° | 119.9° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C4 | C3 | N7 | C2 | 179.8° | 179.5° |
| C4 | C3 | N7 | C8 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | N9 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C5 | C4 | C3 | N7 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C4 | C5 | C6 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.7° |
| C4 | C5 | C6 | H14 | 179.9° | 180.0° |
| C3 | N7 | C8 | S10 | 179.1° | 179.9° |
| C3 | N7 | C8 | N9 | 1.4° | 0.4° |
| N7 | C3 | C2 | N9 | 0.1° | 0.2° |
| N7 | C3 | C2 | C1 | 180.0° | 179.8° |
| N7 | C3 | C4 | H12 | 0.1° | 0.1° |
| C8 | N7 | C3 | C2 | 0.8° | 0.4° |
| N7 | C8 | S10 | C11 | 125.2° | 0.3° |
| N7 | C8 | S10 | N9 | 177.6° | 179.7° |
| N7 | C8 | N9 | C2 | 1.3° | 0.2° |
| N7 | C8 | N9 | H10 | 178.7° | 179.7° |
| C3 | C2 | N9 | C8 | 0.7° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.6° |
| C3 | C2 | N9 | C1 | 179.9° | 180.0° |
| C3 | C2 | N9 | H10 | 179.4° | 180.0° |
| C2 | C3 | C4 | H12 | 179.9° | 179.6° |
| C3 | C2 | C1 | H15 | 179.9° | 180.0° |
| C5 | C6 | C1 | H14 | 180.0° | 179.2° |
| C5 | C6 | C1 | C2 | 0.0° | 1.1° |
| C6 | C5 | C4 | H12 | 180.0° | 180.0° |
| C5 | C6 | C1 | H15 | 180.0° | 179.6° |
| S10 | C11 | C12 | H8 | 120.2° | 119.9° |
| S10 | C11 | C12 | H9 | 120.2° | 120.0° |
| C11 | S10 | C8 | N9 | 57.3° | 180.0° |
| S10 | C11 | C12 | O13 | 92.3° | 180.0° |
| S10 | C11 | C12 | H6 | 27.5° | 60.0° |
| S10 | C11 | C12 | H7 | 148.0° | 60.0° |
| S10 | C11 | H8 | H9 | 119.2° | 120.0° |
| C12 | C11 | S10 | C8 | 133.9° | 180.0° |
| C11 | C12 | O13 | H6 | 119.7° | 120.0° |
| C11 | C12 | O13 | H7 | 119.7° | 120.0° |
| C11 | C12 | O13 | C14 | 160.5° | 180.0° |
| C11 | C12 | H6 | H7 | 120.8° | 120.1° |
| C12 | C11 | H8 | H9 | 119.3° | 120.0° |
| S10 | C8 | N9 | C2 | 179.0° | 180.0° |
| C8 | S10 | C11 | H8 | 105.9° | 60.1° |
| C8 | S10 | C11 | H9 | 13.7° | 60.0° |
| S10 | C8 | N9 | H10 | 1.0° | 0.0° |
| C8 | N9 | C2 | H10 | 180.0° | 180.0° |
| C8 | N9 | C2 | C1 | 179.3° | 180.0° |
| C6 | C1 | C2 | N9 | 180.0° | 179.4° |
| C6 | C1 | C2 | H15 | 180.0° | 179.4° |
| C1 | C6 | C5 | H13 | 179.9° | 179.3° |
| N9 | C2 | C1 | H15 | 0.0° | 0.0° |
| C1 | C2 | N9 | H10 | 0.7° | 0.0° |
| C2 | C1 | C6 | H14 | 180.0° | 179.7° |
| C12 | O13 | C14 | C15 | 35.7° | 180.0° |
| C12 | O13 | C14 | C19 | 145.1° | 0.6° |
| O13 | C12 | H6 | H7 | 120.8° | 119.9° |
| O13 | C12 | C11 | H8 | 147.5° | 60.0° |
| O13 | C12 | C11 | H9 | 28.0° | 60.0° |
| O13 | C14 | C15 | C19 | 179.2° | 179.5° |
| O13 | C14 | C15 | C16 | 180.0° | 180.0° |
| O13 | C14 | C19 | C18 | 179.9° | 180.0° |
| O13 | C14 | C19 | H1 | 0.1° | 0.3° |
| O13 | C14 | C15 | H5 | 0.0° | 0.2° |
| C14 | O13 | C12 | H6 | 79.8° | 60.0° |
| C14 | O13 | C12 | H7 | 40.8° | 60.0° |
| C14 | C15 | C16 | H5 | 180.0° | 179.8° |
| C15 | C14 | C19 | C18 | 0.7° | 0.5° |
| C14 | C15 | C16 | C17 | 0.6° | 0.3° |
| C15 | C14 | C19 | H1 | 179.4° | 179.8° |
| C14 | C15 | C16 | H4 | 179.4° | 179.8° |
| C19 | C14 | C15 | C16 | 0.8° | 0.5° |
| C14 | C19 | C18 | H1 | 180.0° | 179.7° |
| C14 | C19 | C18 | C17 | 0.4° | 0.3° |
| C14 | C19 | C18 | H2 | 179.6° | 179.8° |
| C19 | C14 | C15 | H5 | 179.2° | 179.7° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H3 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | H2 | 180.0° | 179.9° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H2 | 179.8° | 180.0° |
| C17 | C16 | C15 | H5 | 179.4° | 179.9° |
| C17 | C18 | C19 | H1 | 179.7° | 179.9° |
| C18 | C17 | C16 | H4 | 179.7° | 180.0° |
| H1 | C19 | C18 | H2 | 0.3° | 0.1° |
| H2 | C18 | C17 | H3 | 0.2° | 0.0° |
| H3 | C17 | C16 | H4 | 0.3° | 0.0° |
| H4 | C16 | C15 | H5 | 0.6° | 0.0° |
| H6 | C12 | C11 | H8 | 92.8° | 180.0° |
| H6 | C12 | C11 | H9 | 147.7° | 60.0° |
| H7 | C12 | C11 | H8 | 27.8° | 59.9° |
| H7 | C12 | C11 | H9 | 91.8° | 180.0° |
| H12 | C4 | C5 | H13 | 0.0° | 0.0° |
| H13 | C5 | C6 | H14 | 0.1° | 0.0° |
| H14 | C6 | C1 | H15 | 0.0° | 0.3° |
