Q4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.36Å | 1.39Å | |
| N3 | C8 | doub | 1.30Å | 1.28Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C9 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C5 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.72Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C15 | sing | 1.35Å | 1.39Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| S1 | C16 | sing | 1.76Å | 1.71Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C16 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 110.8° | 109.4° |
| C3 | C2 | C4 | 108.0° | 109.4° |
| C3 | C2 | C5 | 109.6° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C11 | C10 | C9 | 121.2° | 119.7° |
| C10 | C11 | C12 | 118.9° | 120.8° |
| C11 | C10 | H13 | 119.4° | 120.1° |
| C10 | C11 | H14 | 120.5° | 119.6° |
| C10 | C9 | N3 | 118.3° | 121.6° |
| C10 | C9 | C14 | 119.6° | 119.3° |
| C9 | C10 | H13 | 119.4° | 120.2° |
| C11 | C12 | CL1 | 117.9° | 119.7° |
| C11 | C12 | C13 | 122.0° | 120.5° |
| C12 | C11 | H14 | 120.5° | 119.6° |
| C9 | N3 | C8 | 117.2° | 121.6° |
| N3 | C9 | C14 | 122.1° | 119.1° |
| N3 | C8 | N2 | 125.6° | 123.4° |
| N3 | C8 | H12 | 117.2° | 118.3° |
| C1 | C2 | C4 | 110.7° | 109.5° |
| C1 | C2 | C5 | 107.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C9 | C14 | C13 | 118.3° | 120.1° |
| C9 | C14 | C15 | 118.5° | 118.0° |
| C4 | C2 | C5 | 110.4° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.5° |
| C2 | C4 | H9 | 109.4° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C5 | N1 | 124.6° | 124.9° |
| C2 | C5 | S1 | 119.2° | 124.9° |
| CL1 | C12 | C13 | 120.1° | 119.7° |
| C12 | C13 | C14 | 120.0° | 119.5° |
| C12 | C13 | H15 | 120.0° | 120.2° |
| C8 | N2 | C15 | 121.9° | 120.6° |
| C8 | N2 | C7 | 119.2° | 119.7° |
| N2 | C8 | H12 | 117.2° | 118.3° |
| C13 | C14 | C15 | 123.2° | 121.9° |
| C14 | C13 | H15 | 120.0° | 120.3° |
| C14 | C15 | N2 | 114.5° | 117.4° |
| C14 | C15 | O1 | 126.0° | 121.3° |
| N1 | C5 | S1 | 116.2° | 110.2° |
| C5 | N1 | C6 | 110.6° | 117.1° |
| C5 | S1 | C16 | 86.2° | 90.3° |
| N1 | C6 | C7 | 120.4° | 122.7° |
| N1 | C6 | C16 | 114.5° | 114.5° |
| C15 | N2 | C7 | 118.8° | 119.7° |
| N2 | C15 | O1 | 119.4° | 121.3° |
| N2 | C7 | C6 | 110.9° | 109.4° |
| N2 | C7 | H11 | 109.1° | 109.5° |
| N2 | C7 | H10 | 109.1° | 109.5° |
| S1 | C16 | C6 | 112.5° | 107.9° |
| S1 | C16 | H16 | 123.8° | 126.1° |
| C7 | C6 | C16 | 125.0° | 122.8° |
| C6 | C7 | H11 | 109.1° | 109.5° |
| C6 | C7 | H10 | 109.1° | 109.5° |
| C6 | C16 | H16 | 123.8° | 126.0° |
| H6 | C3 | H4 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H9 | C4 | H7 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H11 | C7 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | C4 | 119.7° | 120.0° |
| C3 | C2 | C1 | C5 | 119.7° | 120.0° |
| C3 | C2 | C4 | C5 | 119.8° | 120.0° |
| C3 | C2 | C5 | N1 | 95.0° | 60.0° |
| C3 | C2 | C5 | S1 | 82.6° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 119.9° | 120.0° |
| C3 | C2 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C4 | H9 | 60.0° | 60.0° |
| C3 | C2 | C4 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C11 | C10 | C9 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C11 | C10 | C9 | N3 | 179.2° | 179.9° |
| C11 | C10 | C9 | C14 | 0.4° | 0.1° |
| C10 | C11 | C12 | CL1 | 178.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | N3 | C14 | 179.6° | 180.0° |
| C10 | C9 | N3 | C8 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.0° |
| C10 | C9 | C14 | C15 | 179.8° | 179.8° |
| C9 | C10 | C11 | H14 | 179.6° | 180.0° |
| C11 | C12 | CL1 | C13 | 178.1° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C10 | H13 | 179.6° | 180.0° |
| C11 | C12 | C13 | H15 | 179.6° | 179.9° |
| C9 | N3 | C8 | N2 | 0.1° | 0.0° |
| N3 | C9 | C14 | C13 | 178.8° | 180.0° |
| N3 | C9 | C14 | C15 | 0.5° | 0.2° |
| C9 | N3 | C8 | H12 | 179.9° | 179.7° |
| N3 | C9 | C10 | H13 | 0.8° | 0.0° |
| C8 | N3 | C9 | C14 | 0.1° | 0.0° |
| N3 | C8 | N2 | H12 | 180.0° | 179.8° |
| N3 | C8 | N2 | C15 | 0.0° | 0.2° |
| N3 | C8 | N2 | C7 | 179.1° | 179.8° |
| C1 | C2 | C4 | C5 | 118.7° | 120.1° |
| C1 | C2 | C5 | N1 | 25.4° | 180.0° |
| C1 | C2 | C5 | S1 | 157.0° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H4 | 60.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C4 | H8 | 58.6° | 60.0° |
| C1 | C2 | C4 | H9 | 178.6° | 60.0° |
| C1 | C2 | C4 | H7 | 61.4° | 180.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C9 | C14 | C13 | C12 | 0.5° | 0.1° |
| C9 | C14 | C13 | C15 | 179.3° | 179.8° |
| C9 | C14 | C15 | N2 | 0.6° | 0.5° |
| C9 | C14 | C15 | O1 | 179.8° | 179.9° |
| C14 | C9 | C10 | H13 | 179.5° | 180.0° |
| C9 | C14 | C13 | H15 | 179.5° | 180.0° |
| C4 | C2 | C5 | N1 | 146.2° | 59.9° |
| C4 | C2 | C5 | S1 | 36.3° | 120.0° |
| C4 | C2 | C3 | H6 | 58.7° | 60.0° |
| C4 | C2 | C3 | H4 | 178.7° | 180.0° |
| C4 | C2 | C3 | H5 | 61.4° | 60.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H7 | 120.0° | 120.0° |
| C2 | C4 | H9 | H7 | 120.0° | 120.0° |
| C4 | C2 | C1 | H3 | 60.3° | 60.1° |
| C4 | C2 | C1 | H1 | 59.7° | 180.0° |
| C4 | C2 | C1 | H2 | 179.7° | 59.9° |
| C2 | C5 | N1 | S1 | 177.6° | 180.0° |
| C2 | C5 | N1 | C6 | 175.6° | 180.0° |
| C2 | C5 | S1 | C16 | 176.2° | 180.0° |
| C5 | C2 | C3 | H6 | 61.7° | 180.0° |
| C5 | C2 | C3 | H4 | 58.4° | 60.0° |
| C5 | C2 | C3 | H5 | 178.3° | 60.0° |
| C5 | C2 | C4 | H8 | 60.1° | 60.0° |
| C5 | C2 | C4 | H9 | 59.8° | 180.0° |
| C5 | C2 | C4 | H7 | 179.8° | 60.0° |
| C5 | C2 | C1 | H3 | 60.3° | 60.0° |
| C5 | C2 | C1 | H1 | 179.7° | 60.0° |
| C5 | C2 | C1 | H2 | 59.7° | 180.0° |
| CL1 | C12 | C13 | C14 | 178.4° | 180.0° |
| CL1 | C12 | C11 | H14 | 1.1° | 0.0° |
| CL1 | C12 | C13 | H15 | 1.6° | 0.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.7° | 179.7° |
| C13 | C12 | C11 | H14 | 179.2° | 180.0° |
| C8 | N2 | C15 | C14 | 0.4° | 0.5° |
| C8 | N2 | C15 | C7 | 179.0° | 180.0° |
| C8 | N2 | C15 | O1 | 179.6° | 180.0° |
| C8 | N2 | C7 | C6 | 94.6° | 90.0° |
| C8 | N2 | C7 | H11 | 25.7° | 30.0° |
| C8 | N2 | C7 | H10 | 145.2° | 150.0° |
| C13 | C14 | C15 | N2 | 178.6° | 179.7° |
| C13 | C14 | C15 | O1 | 0.5° | 0.3° |
| C14 | C15 | N2 | O1 | 179.2° | 179.5° |
| C14 | C15 | N2 | C7 | 179.4° | 179.5° |
| C15 | C14 | C13 | H15 | 0.3° | 0.2° |
| N1 | C5 | S1 | C16 | 1.6° | 0.0° |
| C5 | N1 | C6 | C7 | 179.5° | 179.9° |
| C5 | N1 | C6 | C16 | 1.4° | 0.0° |
| S1 | C5 | N1 | C6 | 2.0° | 0.0° |
| C5 | S1 | C16 | C6 | 0.7° | 0.1° |
| C5 | S1 | C16 | H16 | 179.3° | 180.0° |
| N1 | C6 | C7 | N2 | 86.4° | 85.1° |
| N1 | C6 | C16 | S1 | 0.2° | 0.1° |
| N1 | C6 | C7 | C16 | 177.9° | 179.9° |
| N1 | C6 | C7 | H11 | 33.8° | 35.0° |
| N1 | C6 | C7 | H10 | 153.3° | 154.9° |
| N1 | C6 | C16 | H16 | 179.8° | 180.0° |
| C15 | N2 | C7 | C6 | 84.5° | 90.0° |
| C15 | N2 | C8 | H12 | 180.0° | 180.0° |
| C15 | N2 | C7 | H11 | 155.3° | 150.0° |
| C15 | N2 | C7 | H10 | 35.7° | 30.0° |
| C7 | N2 | C15 | O1 | 1.3° | 0.1° |
| N2 | C7 | C6 | H11 | 120.2° | 120.1° |
| N2 | C7 | C6 | H10 | 120.2° | 120.0° |
| N2 | C7 | C6 | C16 | 95.7° | 95.0° |
| C7 | N2 | C8 | H12 | 0.9° | 0.0° |
| N2 | C7 | H11 | H10 | 119.3° | 120.1° |
| S1 | C16 | C6 | C7 | 178.2° | 179.9° |
| S1 | C16 | C6 | H16 | 180.0° | 180.0° |
| C6 | C7 | H11 | H10 | 119.3° | 120.0° |
| C7 | C6 | C16 | H16 | 1.8° | 0.1° |
| C16 | C6 | C7 | H11 | 144.1° | 144.9° |
| C16 | C6 | C7 | H10 | 24.5° | 25.0° |
| H6 | C3 | H4 | H5 | 120.0° | 120.0° |
| H8 | C4 | H9 | H7 | 120.0° | 120.0° |
| H13 | C10 | C11 | H14 | 0.4° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
