QAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C11 | sing | 1.36Å | 1.39Å | |
| N3 | C10 | doub | 1.30Å | 1.28Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.74Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.45Å | |
| N1 | C7 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| N2 | C17 | sing | 1.35Å | 1.39Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| C17 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| S1 | C18 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 114.0° | 109.5° |
| C3 | C2 | H5 | 109.5° | 109.5° |
| C3 | C2 | H3 | 109.5° | 109.5° |
| C3 | C2 | H4 | 109.5° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C2 | C3 | H7 | 108.3° | 109.5° |
| C3 | C4 | C5 | 114.2° | 109.5° |
| C4 | C3 | H6 | 108.3° | 109.4° |
| C4 | C3 | H7 | 108.3° | 109.4° |
| C3 | C4 | H8 | 108.3° | 109.4° |
| C3 | C4 | H9 | 108.3° | 109.4° |
| C13 | C12 | C11 | 120.8° | 119.7° |
| C12 | C13 | C14 | 119.4° | 120.8° |
| C13 | C12 | H17 | 119.6° | 120.1° |
| C12 | C13 | H18 | 120.3° | 119.7° |
| C12 | C11 | N3 | 119.1° | 121.6° |
| C12 | C11 | C16 | 119.0° | 119.4° |
| C11 | C12 | H17 | 119.6° | 120.1° |
| C13 | C14 | CL1 | 118.7° | 119.7° |
| C13 | C14 | C15 | 121.8° | 120.6° |
| C14 | C13 | H18 | 120.3° | 119.6° |
| C11 | N3 | C10 | 117.3° | 121.6° |
| N3 | C11 | C16 | 121.9° | 119.0° |
| N3 | C10 | N2 | 125.5° | 123.4° |
| N3 | C10 | H16 | 117.2° | 118.3° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C5 | C4 | H9 | 108.3° | 109.5° |
| C4 | C5 | H10 | 108.4° | 109.5° |
| C4 | C5 | H11 | 108.4° | 109.5° |
| C11 | C16 | C15 | 119.5° | 120.1° |
| C11 | C16 | C17 | 118.5° | 118.0° |
| CL1 | C14 | C15 | 119.5° | 119.7° |
| C14 | C15 | C16 | 119.4° | 119.5° |
| C14 | C15 | H19 | 120.3° | 120.3° |
| C5 | C6 | C7 | 115.2° | 109.5° |
| C6 | C5 | H10 | 108.5° | 109.5° |
| C6 | C5 | H11 | 108.4° | 109.5° |
| C5 | C6 | H12 | 108.0° | 109.5° |
| C5 | C6 | H13 | 108.0° | 109.5° |
| C6 | C7 | N1 | 123.5° | 124.9° |
| C6 | C7 | S1 | 123.1° | 124.9° |
| C7 | C6 | H12 | 108.0° | 109.5° |
| C7 | C6 | H13 | 108.0° | 109.5° |
| C10 | N2 | C17 | 121.5° | 120.6° |
| C10 | N2 | C9 | 119.6° | 119.7° |
| N2 | C10 | H16 | 117.2° | 118.3° |
| C15 | C16 | C17 | 122.0° | 121.9° |
| C16 | C15 | H19 | 120.3° | 120.3° |
| C16 | C17 | N2 | 115.3° | 117.4° |
| C16 | C17 | O1 | 124.4° | 121.3° |
| C7 | N1 | C8 | 112.5° | 117.2° |
| N1 | C7 | S1 | 113.4° | 110.1° |
| N1 | C8 | C9 | 120.4° | 122.8° |
| N1 | C8 | C18 | 113.8° | 114.5° |
| C7 | S1 | C18 | 87.2° | 90.3° |
| C17 | N2 | C9 | 119.0° | 119.7° |
| N2 | C17 | O1 | 120.3° | 121.3° |
| N2 | C9 | C8 | 111.7° | 109.5° |
| N2 | C9 | H15 | 108.9° | 109.5° |
| N2 | C9 | H14 | 108.9° | 109.5° |
| C9 | C8 | C18 | 125.8° | 122.7° |
| C8 | C9 | H15 | 108.9° | 109.5° |
| C8 | C9 | H14 | 108.9° | 109.5° |
| C8 | C18 | S1 | 111.8° | 107.9° |
| C8 | C18 | H20 | 124.1° | 126.0° |
| S1 | C18 | H20 | 124.1° | 126.1° |
| H5 | C2 | H3 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H15 | C9 | H14 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H6 | 120.7° | 120.0° |
| C2 | C3 | C4 | H7 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 79.4° | 180.0° |
| C3 | C2 | H5 | H3 | 120.0° | 120.0° |
| C3 | C2 | H5 | H4 | 120.0° | 120.0° |
| C3 | C2 | H3 | H4 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 117.9° | 120.1° |
| C2 | C3 | C4 | H8 | 159.9° | 60.0° |
| C2 | C3 | C4 | H9 | 41.2° | 60.0° |
| C3 | C4 | C5 | H8 | 120.7° | 120.0° |
| C3 | C4 | C5 | H9 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 122.0° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 60.0° | 60.0° |
| C4 | C3 | C2 | H4 | 60.0° | 60.0° |
| C4 | C3 | H6 | H7 | 117.9° | 119.9° |
| C3 | C4 | H8 | H9 | 117.9° | 119.9° |
| C3 | C4 | C5 | H10 | 117.3° | 60.0° |
| C3 | C4 | C5 | H11 | 1.5° | 60.0° |
| C13 | C12 | C11 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C13 | C12 | C11 | N3 | 180.0° | 179.2° |
| C13 | C12 | C11 | C16 | 0.0° | 0.0° |
| C12 | C13 | C14 | CL1 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | N3 | C16 | 180.0° | 179.2° |
| C12 | C11 | N3 | C10 | 179.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | C17 | 180.0° | 180.0° |
| C11 | C12 | C13 | H18 | 179.9° | 180.0° |
| C13 | C14 | CL1 | C15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H17 | 179.9° | 179.9° |
| C13 | C14 | C15 | H19 | 179.8° | 179.9° |
| C11 | N3 | C10 | N2 | 0.3° | 0.1° |
| N3 | C11 | C16 | C15 | 179.8° | 179.2° |
| N3 | C11 | C16 | C17 | 0.0° | 0.8° |
| C11 | N3 | C10 | H16 | 179.7° | 179.7° |
| N3 | C11 | C12 | H17 | 0.1° | 0.9° |
| C10 | N3 | C11 | C16 | 0.2° | 0.5° |
| N3 | C10 | N2 | H16 | 180.0° | 179.6° |
| N3 | C10 | N2 | C17 | 0.2° | 0.4° |
| N3 | C10 | N2 | C9 | 179.8° | 179.7° |
| C4 | C5 | C6 | H10 | 120.6° | 120.0° |
| C4 | C5 | C6 | H11 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 80.4° | 180.0° |
| C5 | C4 | C3 | H6 | 41.2° | 60.0° |
| C5 | C4 | C3 | H7 | 159.9° | 60.0° |
| C5 | C4 | H8 | H9 | 117.9° | 120.1° |
| C4 | C5 | H10 | H11 | 118.1° | 120.0° |
| C4 | C5 | C6 | H12 | 158.7° | 59.9° |
| C4 | C5 | C6 | H13 | 40.5° | 60.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C11 | C16 | C15 | C17 | 179.8° | 179.9° |
| C11 | C16 | C17 | N2 | 0.0° | 0.5° |
| C11 | C16 | C17 | O1 | 179.8° | 180.0° |
| C16 | C11 | C12 | H17 | 179.9° | 179.9° |
| C11 | C16 | C15 | H19 | 179.7° | 179.9° |
| CL1 | C14 | C15 | C16 | 179.9° | 180.0° |
| CL1 | C14 | C13 | H18 | 0.1° | 0.0° |
| CL1 | C14 | C15 | H19 | 0.1° | 0.0° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H18 | 180.0° | 180.0° |
| C5 | C6 | C7 | H12 | 120.8° | 120.0° |
| C5 | C6 | C7 | H13 | 120.8° | 120.0° |
| C5 | C6 | C7 | N1 | 174.2° | 90.0° |
| C5 | C6 | C7 | S1 | 6.2° | 90.0° |
| C6 | C5 | C4 | H8 | 1.4° | 60.0° |
| C6 | C5 | C4 | H9 | 117.3° | 60.0° |
| C6 | C5 | H10 | H11 | 118.1° | 120.0° |
| C5 | C6 | H12 | H13 | 117.3° | 120.0° |
| C6 | C7 | N1 | S1 | 179.6° | 180.0° |
| C6 | C7 | N1 | C8 | 167.2° | 180.0° |
| C6 | C7 | S1 | C18 | 172.2° | 180.0° |
| C7 | C6 | C5 | H10 | 40.2° | 60.0° |
| C7 | C6 | C5 | H11 | 159.0° | 60.0° |
| C7 | C6 | H12 | H13 | 117.4° | 120.0° |
| C10 | N2 | C17 | C16 | 0.0° | 0.1° |
| C10 | N2 | C17 | C9 | 180.0° | 180.0° |
| C10 | N2 | C17 | O1 | 179.9° | 179.5° |
| C10 | N2 | C9 | C8 | 93.4° | 90.0° |
| C10 | N2 | C9 | H15 | 27.0° | 30.0° |
| C10 | N2 | C9 | H14 | 146.3° | 150.0° |
| C15 | C16 | C17 | N2 | 179.8° | 179.4° |
| C15 | C16 | C17 | O1 | 0.1° | 0.1° |
| C16 | C17 | N2 | O1 | 179.9° | 179.5° |
| C16 | C17 | N2 | C9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H19 | 0.1° | 0.0° |
| C7 | N1 | C8 | C9 | 168.1° | 180.0° |
| C7 | N1 | C8 | C18 | 11.8° | 0.0° |
| N1 | C7 | S1 | C18 | 7.3° | 0.0° |
| N1 | C7 | C6 | H12 | 64.9° | 30.0° |
| N1 | C7 | C6 | H13 | 53.4° | 150.0° |
| C8 | N1 | C7 | S1 | 12.3° | 0.0° |
| N1 | C8 | C9 | N2 | 74.1° | 85.0° |
| N1 | C8 | C9 | C18 | 179.9° | 180.0° |
| N1 | C8 | C18 | S1 | 6.1° | 0.0° |
| N1 | C8 | C9 | H15 | 46.2° | 35.0° |
| N1 | C8 | C9 | H14 | 165.5° | 155.0° |
| N1 | C8 | C18 | H20 | 173.9° | 179.9° |
| C7 | S1 | C18 | C8 | 0.7° | 0.0° |
| S1 | C7 | C6 | H12 | 114.6° | 149.9° |
| S1 | C7 | C6 | H13 | 127.1° | 30.0° |
| C7 | S1 | C18 | H20 | 179.3° | 180.0° |
| C17 | N2 | C9 | C8 | 86.7° | 90.0° |
| C17 | N2 | C9 | H15 | 153.0° | 150.0° |
| C17 | N2 | C9 | H14 | 33.7° | 30.0° |
| C17 | N2 | C10 | H16 | 179.8° | 180.0° |
| C9 | N2 | C17 | O1 | 0.1° | 0.5° |
| N2 | C9 | C8 | H15 | 120.3° | 120.0° |
| N2 | C9 | C8 | H14 | 120.3° | 120.0° |
| N2 | C9 | C8 | C18 | 106.0° | 95.0° |
| N2 | C9 | H15 | H14 | 119.0° | 120.0° |
| C9 | N2 | C10 | H16 | 0.2° | 0.1° |
| C9 | C8 | C18 | S1 | 173.8° | 180.0° |
| C8 | C9 | H15 | H14 | 119.0° | 120.0° |
| C9 | C8 | C18 | H20 | 6.1° | 0.1° |
| C8 | C18 | S1 | H20 | 180.0° | 180.0° |
| C18 | C8 | C9 | H15 | 133.7° | 145.0° |
| C18 | C8 | C9 | H14 | 14.4° | 25.0° |
| H5 | C2 | H3 | H4 | 120.0° | 120.0° |
| H5 | C2 | C3 | H6 | 59.4° | 60.0° |
| H5 | C2 | C3 | H7 | 59.3° | 60.0° |
| H3 | C2 | C3 | H6 | 60.6° | 60.0° |
| H3 | C2 | C3 | H7 | 179.3° | 180.0° |
| H4 | C2 | C3 | H6 | 179.4° | 179.9° |
| H4 | C2 | C3 | H7 | 60.7° | 60.0° |
| H6 | C3 | C4 | H8 | 79.4° | 180.0° |
| H6 | C3 | C4 | H9 | 161.9° | 60.0° |
| H7 | C3 | C4 | H8 | 39.2° | 60.0° |
| H7 | C3 | C4 | H9 | 79.4° | 180.0° |
| H8 | C4 | C5 | H10 | 122.0° | 180.0° |
| H8 | C4 | C5 | H11 | 119.2° | 60.0° |
| H9 | C4 | C5 | H10 | 3.3° | 60.0° |
| H9 | C4 | C5 | H11 | 122.1° | 179.9° |
| H10 | C5 | C6 | H12 | 80.7° | 179.9° |
| H10 | C5 | C6 | H13 | 161.1° | 60.0° |
| H11 | C5 | C6 | H12 | 38.1° | 60.1° |
| H11 | C5 | C6 | H13 | 80.1° | 180.0° |
| H17 | C12 | C13 | H18 | 0.1° | 0.1° |
