13W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| C10 | C7 | doub | 1.35Å | 1.40Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.33Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C15 | C11 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C17 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| C17 | N4 | trip | 1.14Å | 1.16Å | |
| C12 | C13 | sing | 1.50Å | 1.55Å | |
| N2 | C14 | sing | 1.38Å | 1.37Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | N1 | sing | 1.34Å | 1.40Å | |
| C14 | N1 | sing | 1.39Å | 1.39Å | |
| C14 | N3 | doub | 1.30Å | 1.34Å | |
| N1 | C16 | sing | 1.46Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.3° | 120.3° |
| C1 | C6 | C5 | 121.0° | 120.2° |
| C6 | C1 | H1 | 119.8° | 119.9° |
| C1 | C6 | H4 | 119.5° | 119.9° |
| C1 | C2 | C3 | 119.2° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.8° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C6 | C5 | C7 | 122.0° | 120.1° |
| C6 | C5 | C4 | 117.5° | 119.9° |
| C5 | C6 | H4 | 119.5° | 119.9° |
| S1 | C10 | C7 | 111.1° | 109.6° |
| C10 | S1 | C9 | 93.8° | 91.1° |
| S1 | C10 | H6 | 124.5° | 125.2° |
| C10 | C7 | C5 | 124.8° | 122.8° |
| C10 | C7 | C8 | 112.0° | 114.4° |
| C7 | C10 | H6 | 124.4° | 125.2° |
| S1 | C9 | C8 | 110.8° | 109.9° |
| S1 | C9 | C11 | 121.8° | 125.0° |
| C2 | C3 | C4 | 120.7° | 119.8° |
| C2 | C3 | C17 | 120.6° | 120.1° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C7 | C5 | C4 | 120.5° | 120.0° |
| C5 | C7 | C8 | 123.2° | 122.8° |
| C5 | C4 | C3 | 121.3° | 119.7° |
| C5 | C4 | H3 | 119.3° | 120.2° |
| C7 | C8 | C9 | 112.2° | 114.9° |
| C7 | C8 | H5 | 123.9° | 122.5° |
| C8 | C9 | C11 | 127.4° | 125.0° |
| C9 | C8 | H5 | 123.9° | 122.6° |
| C9 | C11 | C15 | 109.2° | 109.7° |
| C9 | C11 | C12 | 109.1° | 109.7° |
| C9 | C11 | N2 | 110.1° | 109.7° |
| C15 | C11 | C12 | 110.8° | 109.8° |
| C15 | C11 | N2 | 107.6° | 109.8° |
| C11 | C15 | H11 | 109.5° | 109.4° |
| C11 | C15 | H12 | 109.5° | 109.4° |
| C11 | C15 | H13 | 109.5° | 109.4° |
| C4 | C3 | C17 | 118.8° | 120.1° |
| C3 | C4 | H3 | 119.4° | 120.1° |
| C3 | C17 | N4 | 178.4° | 180.0° |
| C12 | C11 | N2 | 110.0° | 108.1° |
| C11 | C12 | C13 | 112.7° | 110.2° |
| C11 | C12 | H7 | 108.6° | 109.4° |
| C11 | C12 | H8 | 108.6° | 109.4° |
| C11 | N2 | C14 | 122.9° | 116.6° |
| C11 | N2 | H17 | 118.6° | 121.7° |
| C12 | C13 | O1 | 120.0° | 118.7° |
| C12 | C13 | N1 | 116.6° | 122.7° |
| C13 | C12 | H7 | 108.7° | 109.3° |
| C13 | C12 | H8 | 108.6° | 109.3° |
| N2 | C14 | N1 | 119.2° | 117.7° |
| N2 | C14 | N3 | 119.4° | 121.2° |
| C14 | N2 | H17 | 118.5° | 121.7° |
| O1 | C13 | N1 | 123.4° | 118.6° |
| C13 | N1 | C14 | 123.3° | 121.1° |
| C13 | N1 | C16 | 115.5° | 119.5° |
| N1 | C14 | N3 | 121.4° | 121.1° |
| C14 | N1 | C16 | 121.2° | 119.4° |
| C14 | N3 | H9 | 112.0° | 120.0° |
| N1 | C16 | H14 | 109.5° | 109.5° |
| N1 | C16 | H15 | 109.5° | 109.5° |
| N1 | C16 | H16 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.2° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | C17 | 180.0° | 179.9° |
| C2 | C1 | C6 | H4 | 179.8° | 179.9° |
| C6 | C5 | C7 | C10 | 9.1° | 179.7° |
| C6 | C5 | C7 | C4 | 179.4° | 180.0° |
| C6 | C5 | C7 | C8 | 171.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C6 | C5 | C4 | H3 | 179.7° | 179.9° |
| S1 | C10 | C7 | H6 | 180.0° | 179.7° |
| S1 | C10 | C7 | C5 | 179.6° | 179.9° |
| S1 | C10 | C7 | C8 | 0.0° | 0.4° |
| C10 | S1 | C9 | C8 | 0.2° | 0.2° |
| C10 | S1 | C9 | C11 | 180.0° | 179.9° |
| C7 | C10 | S1 | C9 | 0.2° | 0.3° |
| C10 | C7 | C5 | C8 | 179.6° | 179.7° |
| C10 | C7 | C5 | C4 | 170.3° | 0.3° |
| C10 | C7 | C8 | C9 | 0.1° | 0.3° |
| C10 | C7 | C8 | H5 | 179.9° | 179.8° |
| S1 | C9 | C8 | C7 | 0.2° | 0.0° |
| S1 | C9 | C8 | C11 | 179.7° | 180.0° |
| S1 | C9 | C11 | C15 | 54.2° | 90.6° |
| S1 | C9 | C11 | C12 | 67.0° | 30.0° |
| S1 | C9 | C11 | N2 | 172.2° | 148.6° |
| S1 | C9 | C8 | H5 | 179.8° | 180.0° |
| C9 | S1 | C10 | H6 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C17 | 180.0° | 180.0° |
| C2 | C3 | C17 | N4 | 178.7° | 148.6° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C5 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | C5 | C4 | C3 | 179.7° | 180.0° |
| C7 | C5 | C4 | H3 | 0.3° | 0.1° |
| C7 | C5 | C6 | H4 | 0.2° | 0.1° |
| C5 | C7 | C8 | H5 | 0.3° | 0.0° |
| C5 | C7 | C10 | H6 | 0.4° | 0.2° |
| C4 | C5 | C7 | C8 | 9.2° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C17 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 179.7° | 179.9° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 180.0° | 180.0° |
| C8 | C7 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C11 | C15 | 126.1° | 89.3° |
| C8 | C9 | C11 | C12 | 112.7° | 150.0° |
| C8 | C9 | C11 | N2 | 8.1° | 31.4° |
| C9 | C11 | C15 | C12 | 120.2° | 120.7° |
| C9 | C11 | C15 | N2 | 119.5° | 120.6° |
| C9 | C11 | C12 | N2 | 120.8° | 119.6° |
| C9 | C11 | C12 | C13 | 77.5° | 74.4° |
| C9 | C11 | N2 | C14 | 87.8° | 63.6° |
| C11 | C9 | C8 | H5 | 0.0° | 0.0° |
| C9 | C11 | C12 | H7 | 43.0° | 45.8° |
| C9 | C11 | C12 | H8 | 162.0° | 165.3° |
| C9 | C11 | C15 | H11 | 180.0° | 60.0° |
| C9 | C11 | C15 | H12 | 60.0° | 180.0° |
| C9 | C11 | C15 | H13 | 60.0° | 60.0° |
| C9 | C11 | N2 | H17 | 92.2° | 116.5° |
| C15 | C11 | C12 | N2 | 118.9° | 119.8° |
| C15 | C11 | C12 | C13 | 162.2° | 164.9° |
| C15 | C11 | N2 | C14 | 153.2° | 175.8° |
| C15 | C11 | C12 | H7 | 77.3° | 74.9° |
| C15 | C11 | C12 | H8 | 41.7° | 44.7° |
| C11 | C15 | H11 | H12 | 120.0° | 119.9° |
| C11 | C15 | H11 | H13 | 120.0° | 120.0° |
| C11 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C11 | N2 | H17 | 26.8° | 4.1° |
| C4 | C3 | C17 | N4 | 1.3° | 31.4° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C17 | C3 | C2 | H2 | 0.0° | 0.1° |
| C17 | C3 | C4 | H3 | 0.1° | 0.0° |
| C11 | C12 | C13 | H7 | 120.5° | 120.2° |
| C11 | C12 | C13 | H8 | 120.5° | 120.3° |
| C12 | C11 | N2 | C14 | 32.4° | 56.0° |
| C11 | C12 | C13 | O1 | 151.2° | 157.7° |
| C11 | C12 | C13 | N1 | 28.3° | 22.2° |
| C11 | C12 | H7 | H8 | 118.5° | 119.7° |
| C12 | C11 | C15 | H11 | 59.8° | 179.3° |
| C12 | C11 | C15 | H12 | 60.2° | 59.4° |
| C12 | C11 | C15 | H13 | 179.8° | 60.7° |
| C12 | C11 | N2 | H17 | 147.6° | 123.9° |
| N2 | C11 | C12 | C13 | 43.3° | 45.1° |
| C11 | N2 | C14 | H17 | 180.0° | 179.9° |
| C11 | N2 | C14 | N1 | 2.1° | 38.4° |
| C11 | N2 | C14 | N3 | 177.9° | 141.5° |
| N2 | C11 | C12 | H7 | 163.8° | 165.3° |
| N2 | C11 | C12 | H8 | 77.1° | 75.1° |
| N2 | C11 | C15 | H11 | 60.5° | 60.6° |
| N2 | C11 | C15 | H12 | 179.6° | 59.3° |
| N2 | C11 | C15 | H13 | 59.6° | 179.3° |
| C12 | C13 | O1 | N1 | 179.5° | 179.9° |
| C12 | C13 | N1 | C14 | 3.0° | 3.0° |
| C12 | C13 | N1 | C16 | 176.9° | 176.9° |
| C13 | C12 | H7 | H8 | 118.5° | 119.6° |
| N2 | C14 | N1 | C13 | 17.7° | 9.9° |
| N2 | C14 | N1 | N3 | 180.0° | 179.9° |
| N2 | C14 | N1 | C16 | 162.2° | 170.0° |
| N2 | C14 | N3 | H9 | 180.0° | 180.0° |
| O1 | C13 | N1 | C14 | 177.5° | 176.9° |
| O1 | C13 | N1 | C16 | 2.6° | 3.2° |
| O1 | C13 | C12 | H7 | 30.7° | 37.5° |
| O1 | C13 | C12 | H8 | 88.3° | 82.0° |
| C13 | N1 | C14 | C16 | 179.9° | 179.9° |
| C13 | N1 | C14 | N3 | 162.3° | 170.0° |
| N1 | C13 | C12 | H7 | 148.8° | 142.4° |
| N1 | C13 | C12 | H8 | 92.2° | 98.1° |
| C13 | N1 | C16 | H14 | 180.0° | 89.9° |
| C13 | N1 | C16 | H15 | 60.0° | 150.0° |
| C13 | N1 | C16 | H16 | 60.0° | 30.0° |
| N1 | C14 | N3 | H9 | 0.0° | 0.1° |
| C14 | N1 | C16 | H14 | 0.1° | 90.0° |
| C14 | N1 | C16 | H15 | 119.9° | 30.0° |
| C14 | N1 | C16 | H16 | 120.1° | 150.0° |
| N1 | C14 | N2 | H17 | 177.9° | 141.5° |
| N3 | C14 | N1 | C16 | 17.8° | 10.1° |
| N3 | C14 | N2 | H17 | 2.1° | 38.6° |
| N1 | C16 | H14 | H15 | 120.0° | 120.0° |
| N1 | C16 | H14 | H16 | 120.0° | 119.9° |
| N1 | C16 | H15 | H16 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C6 | H4 | 0.2° | 0.2° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
