Q4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | sing | 1.36Å | 1.39Å | |
| N3 | C7 | doub | 1.30Å | 1.28Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.49Å | |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.46Å | |
| C4 | N1 | sing | 1.47Å | 1.31Å | |
| C4 | S1 | sing | 1.83Å | 1.73Å | |
| N1 | C5 | sing | 1.38Å | 1.33Å | |
| N2 | C14 | sing | 1.35Å | 1.39Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C14 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C15 | doub | 1.32Å | 1.35Å | |
| S1 | C15 | sing | 1.78Å | 1.72Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 121.0° | 119.7° |
| C9 | C10 | C11 | 119.2° | 120.8° |
| C10 | C9 | H11 | 119.5° | 120.1° |
| C9 | C10 | H12 | 120.4° | 119.6° |
| C9 | C8 | N3 | 118.9° | 121.6° |
| C9 | C8 | C13 | 119.2° | 119.4° |
| C8 | C9 | H11 | 119.5° | 120.2° |
| C10 | C11 | CL1 | 119.1° | 119.7° |
| C10 | C11 | C12 | 121.6° | 120.5° |
| C11 | C10 | H12 | 120.4° | 119.6° |
| C8 | N3 | C7 | 117.2° | 121.6° |
| N3 | C8 | C13 | 121.9° | 119.0° |
| N3 | C7 | N2 | 125.6° | 123.3° |
| N3 | C7 | H10 | 117.2° | 118.3° |
| C3 | C2 | C1 | 112.2° | 109.5° |
| C3 | C2 | C4 | 106.4° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.6° |
| C8 | C13 | C12 | 118.8° | 120.1° |
| C8 | C13 | C14 | 118.8° | 118.0° |
| C1 | C2 | C4 | 113.0° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C4 | N1 | 121.8° | 110.9° |
| C2 | C4 | S1 | 123.1° | 110.9° |
| C4 | C2 | H4 | 108.6° | 109.5° |
| C2 | C4 | H16 | 90.6° | 110.8° |
| CL1 | C11 | C12 | 119.3° | 119.7° |
| C11 | C12 | C13 | 120.1° | 119.5° |
| C11 | C12 | H13 | 119.9° | 120.2° |
| C7 | N2 | C14 | 121.6° | 120.6° |
| C7 | N2 | C6 | 119.3° | 119.7° |
| N2 | C7 | H10 | 117.2° | 118.3° |
| C12 | C13 | C14 | 122.3° | 121.9° |
| C13 | C12 | H13 | 119.9° | 120.2° |
| C13 | C14 | N2 | 114.8° | 117.4° |
| C13 | C14 | O1 | 125.1° | 121.3° |
| N1 | C4 | S1 | 115.0° | 102.1° |
| C4 | N1 | C5 | 110.5° | 114.5° |
| C4 | N1 | H15 | 109.2° | 122.7° |
| N1 | C4 | H16 | 90.7° | 110.8° |
| C4 | S1 | C15 | 86.1° | 95.9° |
| S1 | C4 | H16 | 90.5° | 111.1° |
| N1 | C5 | C6 | 120.1° | 119.3° |
| N1 | C5 | C15 | 114.1° | 121.3° |
| C5 | N1 | H15 | 109.2° | 122.8° |
| C14 | N2 | C6 | 119.0° | 119.7° |
| N2 | C14 | O1 | 120.1° | 121.3° |
| N2 | C6 | C5 | 113.8° | 109.5° |
| N2 | C6 | H9 | 108.4° | 109.4° |
| N2 | C6 | H8 | 108.4° | 109.5° |
| C6 | C5 | C15 | 125.7° | 119.4° |
| C5 | C6 | H9 | 108.4° | 109.5° |
| C5 | C6 | H8 | 108.4° | 109.5° |
| C5 | C15 | S1 | 112.1° | 106.2° |
| C5 | C15 | H14 | 123.9° | 126.9° |
| S1 | C15 | H14 | 123.9° | 126.9° |
| H9 | C6 | H8 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | N3 | 179.5° | 180.0° |
| C10 | C9 | C8 | C13 | 1.4° | 0.1° |
| C9 | C10 | C11 | CL1 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C8 | C9 | C10 | C11 | 1.2° | 0.1° |
| C9 | C8 | N3 | C13 | 179.0° | 179.9° |
| C9 | C8 | N3 | C7 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 1.1° | 0.2° |
| C9 | C8 | C13 | C14 | 179.8° | 180.0° |
| C8 | C9 | C10 | H12 | 178.8° | 180.0° |
| C10 | C11 | CL1 | C12 | 178.5° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | H11 | 178.8° | 180.0° |
| C10 | C11 | C12 | H13 | 179.8° | 179.9° |
| C8 | N3 | C7 | N2 | 0.1° | 0.1° |
| N3 | C8 | C13 | C12 | 179.9° | 180.0° |
| N3 | C8 | C13 | C14 | 0.8° | 0.1° |
| C8 | N3 | C7 | H10 | 179.9° | 180.0° |
| N3 | C8 | C9 | H11 | 0.5° | 0.1° |
| C7 | N3 | C8 | C13 | 0.9° | 0.1° |
| N3 | C7 | N2 | H10 | 180.0° | 179.9° |
| N3 | C7 | N2 | C14 | 0.7° | 0.1° |
| N3 | C7 | N2 | C6 | 179.8° | 180.0° |
| C3 | C2 | C1 | C4 | 120.3° | 120.0° |
| C3 | C2 | C1 | H4 | 119.3° | 120.0° |
| C3 | C2 | C4 | H4 | 116.4° | 119.9° |
| C3 | C2 | C4 | N1 | 32.5° | 55.0° |
| C3 | C2 | C4 | S1 | 149.8° | 57.7° |
| C3 | C2 | C4 | H16 | 58.7° | 178.5° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.1° |
| C2 | C3 | H6 | H7 | 120.0° | 120.1° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C8 | C13 | C12 | C14 | 179.1° | 179.8° |
| C8 | C13 | C14 | N2 | 0.0° | 0.1° |
| C8 | C13 | C14 | O1 | 179.6° | 179.9° |
| C13 | C8 | C9 | H11 | 178.5° | 180.0° |
| C8 | C13 | C12 | H13 | 179.5° | 179.9° |
| C1 | C2 | C4 | H4 | 120.1° | 120.0° |
| C1 | C2 | C4 | N1 | 156.0° | 175.0° |
| C1 | C2 | C4 | S1 | 26.2° | 62.3° |
| C1 | C2 | C4 | H16 | 64.8° | 61.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C2 | C4 | N1 | S1 | 177.9° | 118.2° |
| C2 | C4 | N1 | H16 | 91.2° | 123.4° |
| C2 | C4 | S1 | H16 | 91.1° | 123.6° |
| C2 | C4 | N1 | C5 | 161.9° | 118.2° |
| C2 | C4 | S1 | C15 | 164.7° | 118.0° |
| C2 | C4 | N1 | H15 | 78.0° | 62.1° |
| C4 | C2 | C1 | H1 | 59.7° | 60.0° |
| C4 | C2 | C1 | H2 | 179.7° | 180.0° |
| C4 | C2 | C1 | H3 | 60.4° | 60.0° |
| C4 | C2 | C3 | H5 | 55.9° | 180.0° |
| C4 | C2 | C3 | H6 | 64.1° | 60.0° |
| C4 | C2 | C3 | H7 | 175.9° | 60.0° |
| CL1 | C11 | C12 | C13 | 178.7° | 179.9° |
| CL1 | C11 | C10 | H12 | 1.0° | 0.1° |
| CL1 | C11 | C12 | H13 | 1.3° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C11 | C10 | H12 | 179.5° | 180.0° |
| C7 | N2 | C14 | C13 | 0.7° | 0.0° |
| C7 | N2 | C14 | C6 | 179.0° | 180.0° |
| C7 | N2 | C14 | O1 | 179.7° | 180.0° |
| C7 | N2 | C6 | C5 | 98.1° | 90.0° |
| C7 | N2 | C6 | H9 | 22.6° | 150.0° |
| C7 | N2 | C6 | H8 | 141.3° | 30.0° |
| C12 | C13 | C14 | N2 | 179.1° | 179.9° |
| C12 | C13 | C14 | O1 | 0.5° | 0.1° |
| C13 | C14 | N2 | O1 | 179.6° | 180.0° |
| C13 | C14 | N2 | C6 | 179.8° | 180.0° |
| C14 | C13 | C12 | H13 | 0.4° | 0.0° |
| N1 | C4 | S1 | H16 | 91.0° | 118.2° |
| C4 | N1 | C5 | H15 | 120.1° | 179.7° |
| C4 | N1 | C5 | C6 | 171.8° | 179.8° |
| C4 | N1 | C5 | C15 | 10.4° | 0.2° |
| N1 | C4 | S1 | C15 | 13.1° | 0.2° |
| N1 | C4 | C2 | H4 | 83.9° | 65.0° |
| S1 | C4 | N1 | C5 | 16.0° | 0.0° |
| C4 | S1 | C15 | C5 | 6.6° | 0.3° |
| S1 | C4 | N1 | H15 | 104.1° | 179.7° |
| S1 | C4 | C2 | H4 | 93.8° | 177.7° |
| C4 | S1 | C15 | H14 | 173.4° | 179.9° |
| N1 | C5 | C6 | N2 | 89.8° | 65.0° |
| N1 | C5 | C6 | C15 | 177.4° | 180.0° |
| N1 | C5 | C15 | S1 | 0.6° | 0.3° |
| C5 | N1 | C4 | H16 | 106.9° | 118.4° |
| N1 | C5 | C6 | H9 | 30.9° | 55.0° |
| N1 | C5 | C6 | H8 | 149.6° | 175.0° |
| N1 | C5 | C15 | H14 | 179.4° | 180.0° |
| C14 | N2 | C6 | C5 | 82.9° | 90.0° |
| C14 | N2 | C6 | H9 | 156.5° | 30.0° |
| C14 | N2 | C6 | H8 | 37.8° | 150.0° |
| C14 | N2 | C7 | H10 | 179.2° | 180.0° |
| C6 | N2 | C14 | O1 | 0.6° | 0.0° |
| N2 | C6 | C5 | H9 | 120.7° | 120.0° |
| N2 | C6 | C5 | H8 | 120.7° | 120.0° |
| N2 | C6 | C5 | C15 | 92.8° | 115.0° |
| N2 | C6 | H9 | H8 | 118.0° | 120.0° |
| C6 | N2 | C7 | H10 | 0.2° | 0.1° |
| C6 | C5 | C15 | S1 | 178.2° | 179.7° |
| C6 | C5 | N1 | H15 | 68.0° | 0.0° |
| C5 | C6 | H9 | H8 | 118.0° | 120.0° |
| C6 | C5 | C15 | H14 | 1.8° | 0.0° |
| C5 | C15 | S1 | H14 | 180.0° | 179.7° |
| C15 | C5 | N1 | H15 | 109.7° | 180.0° |
| C15 | C5 | C6 | H9 | 146.6° | 125.0° |
| C15 | C5 | C6 | H8 | 27.9° | 5.0° |
| C15 | S1 | C4 | H16 | 104.1° | 118.4° |
| H15 | N1 | C4 | H16 | 13.2° | 61.3° |
| H4 | C2 | C4 | H16 | 175.1° | 58.5° |
| H4 | C2 | C1 | H1 | 60.6° | 180.0° |
| H4 | C2 | C1 | H2 | 59.4° | 60.0° |
| H4 | C2 | C1 | H3 | 179.3° | 60.0° |
| H4 | C2 | C3 | H5 | 60.7° | 60.1° |
| H4 | C2 | C3 | H6 | 179.3° | 180.0° |
| H4 | C2 | C3 | H7 | 59.3° | 59.9° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| H11 | C9 | C10 | H12 | 1.2° | 0.1° |
