EIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C13 | sing | 1.76Å | 1.75Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C8 | 116.6° | 121.8° |
| N2 | C9 | C10 | 123.6° | 120.7° |
| N2 | C9 | H8 | 118.2° | 119.7° |
| N2 | C8 | C7 | 123.9° | 120.7° |
| N2 | C8 | H7 | 118.1° | 119.7° |
| C9 | C10 | C6 | 118.8° | 119.2° |
| C9 | C10 | H9 | 120.6° | 120.4° |
| C10 | C9 | H8 | 118.2° | 119.6° |
| C8 | C7 | C6 | 119.0° | 119.2° |
| C8 | C7 | H6 | 120.5° | 120.4° |
| C7 | C8 | H7 | 118.1° | 119.6° |
| C10 | C6 | C7 | 117.9° | 118.4° |
| C10 | C6 | C5 | 121.9° | 120.8° |
| C6 | C10 | H9 | 120.6° | 120.4° |
| C7 | C6 | C5 | 120.1° | 120.8° |
| C6 | C7 | H6 | 120.5° | 120.4° |
| C6 | C5 | C4 | 117.5° | 109.5° |
| C6 | C5 | H4 | 107.4° | 109.4° |
| C6 | C5 | H5 | 107.4° | 109.5° |
| C12 | C11 | C4 | 121.2° | 120.1° |
| C11 | C12 | C1 | 119.8° | 119.9° |
| C12 | C11 | H10 | 119.4° | 120.0° |
| C11 | C12 | H11 | 120.1° | 120.0° |
| C11 | C4 | C5 | 120.3° | 120.0° |
| C11 | C4 | C3 | 118.2° | 120.1° |
| C4 | C11 | H10 | 119.4° | 119.9° |
| C12 | C1 | N1 | 117.8° | 120.1° |
| C12 | C1 | C2 | 119.9° | 119.8° |
| C1 | C12 | H11 | 120.1° | 120.0° |
| C5 | C4 | C3 | 121.4° | 119.9° |
| C4 | C5 | H4 | 107.4° | 109.5° |
| C4 | C5 | H5 | 107.4° | 109.5° |
| C4 | C3 | C2 | 121.1° | 120.1° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| N1 | C1 | C2 | 122.2° | 120.0° |
| C1 | N1 | S1 | 126.2° | 120.0° |
| C1 | N1 | H1 | 105.1° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| N1 | S1 | O2 | 107.3° | 106.4° |
| N1 | S1 | O1 | 105.7° | 106.4° |
| N1 | S1 | C13 | 108.3° | 107.2° |
| S1 | N1 | H1 | 105.1° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| O2 | S1 | O1 | 120.2° | 123.2° |
| O2 | S1 | C13 | 107.1° | 106.4° |
| O1 | S1 | C13 | 107.7° | 106.4° |
| S1 | C13 | C14 | 119.9° | 120.0° |
| S1 | C13 | C18 | 118.6° | 120.0° |
| C14 | C13 | C18 | 121.5° | 119.9° |
| C13 | C14 | C15 | 118.6° | 120.1° |
| C13 | C14 | H12 | 120.7° | 120.0° |
| C13 | C18 | C17 | 118.8° | 120.0° |
| C13 | C18 | H16 | 120.6° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C15 | C14 | H12 | 120.7° | 120.0° |
| C14 | C15 | H13 | 119.8° | 120.1° |
| C18 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | H15 | 119.9° | 120.0° |
| C17 | C18 | H16 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C16 | C15 | H13 | 119.8° | 120.0° |
| C15 | C16 | H14 | 119.8° | 120.0° |
| C17 | C16 | H14 | 119.8° | 120.0° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| H4 | C5 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C10 | H8 | 180.0° | 179.7° |
| C9 | N2 | C8 | C7 | 2.6° | 0.0° |
| N2 | C9 | C10 | C6 | 3.3° | 0.5° |
| C9 | N2 | C8 | H7 | 177.4° | 180.0° |
| N2 | C9 | C10 | H9 | 176.7° | 179.7° |
| C8 | N2 | C9 | C10 | 0.4° | 0.3° |
| N2 | C8 | C7 | H7 | 180.0° | 180.0° |
| N2 | C8 | C7 | C6 | 1.0° | 0.0° |
| N2 | C8 | C7 | H6 | 179.0° | 179.9° |
| C8 | N2 | C9 | H8 | 179.6° | 180.0° |
| C9 | C10 | C6 | H9 | 180.0° | 179.7° |
| C9 | C10 | C6 | C7 | 4.7° | 0.5° |
| C9 | C10 | C6 | C5 | 176.9° | 179.8° |
| C8 | C7 | C6 | C10 | 2.8° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 178.9° | 180.0° |
| C10 | C6 | C7 | C5 | 178.3° | 179.7° |
| C10 | C6 | C5 | C4 | 23.8° | 90.3° |
| C10 | C6 | C5 | H4 | 145.0° | 149.8° |
| C10 | C6 | C5 | H5 | 97.3° | 29.7° |
| C10 | C6 | C7 | H6 | 177.2° | 179.8° |
| C6 | C10 | C9 | H8 | 176.7° | 179.7° |
| C7 | C6 | C5 | C4 | 154.5° | 90.0° |
| C7 | C6 | C5 | H4 | 33.3° | 30.0° |
| C7 | C6 | C5 | H5 | 84.4° | 150.0° |
| C6 | C7 | C8 | H7 | 179.0° | 180.0° |
| C7 | C6 | C10 | H9 | 175.2° | 179.8° |
| C6 | C5 | C4 | C11 | 84.0° | 90.0° |
| C6 | C5 | C4 | H4 | 121.2° | 119.9° |
| C6 | C5 | C4 | H5 | 121.2° | 120.0° |
| C6 | C5 | C4 | C3 | 98.7° | 90.0° |
| C6 | C5 | H4 | H5 | 116.4° | 120.0° |
| C5 | C6 | C7 | H6 | 1.1° | 0.1° |
| C5 | C6 | C10 | H9 | 3.1° | 0.0° |
| C12 | C11 | C4 | H10 | 180.0° | 179.7° |
| C11 | C12 | C1 | H11 | 180.0° | 179.9° |
| C12 | C11 | C4 | C5 | 178.2° | 180.0° |
| C12 | C11 | C4 | C3 | 0.8° | 0.0° |
| C11 | C12 | C1 | N1 | 180.0° | 180.0° |
| C11 | C12 | C1 | C2 | 0.6° | 0.0° |
| C4 | C11 | C12 | C1 | 0.0° | 0.0° |
| C11 | C4 | C5 | C3 | 177.3° | 180.0° |
| C11 | C4 | C3 | C2 | 0.9° | 0.1° |
| C11 | C4 | C5 | H4 | 37.1° | 150.0° |
| C11 | C4 | C5 | H5 | 154.8° | 30.0° |
| C11 | C4 | C3 | H3 | 179.1° | 179.9° |
| C4 | C11 | C12 | H11 | 180.0° | 179.9° |
| C12 | C1 | N1 | C2 | 179.4° | 180.0° |
| C12 | C1 | N1 | S1 | 169.7° | 45.3° |
| C12 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C12 | C11 | H10 | 180.0° | 179.7° |
| C12 | C1 | N1 | H1 | 68.0° | 134.6° |
| C12 | C1 | C2 | H2 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 178.3° | 180.0° |
| C5 | C4 | C11 | H10 | 1.9° | 0.3° |
| C4 | C5 | H4 | H5 | 116.3° | 120.0° |
| C5 | C4 | C3 | H3 | 1.8° | 0.1° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C11 | H10 | 179.3° | 179.7° |
| C3 | C4 | C5 | H4 | 140.2° | 30.0° |
| C3 | C4 | C5 | H5 | 22.5° | 150.1° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C1 | N1 | S1 | H1 | 122.2° | 179.9° |
| N1 | C1 | C2 | C3 | 179.8° | 180.0° |
| C1 | N1 | S1 | O2 | 178.8° | 176.5° |
| C1 | N1 | S1 | O1 | 49.3° | 50.6° |
| C1 | N1 | S1 | C13 | 65.9° | 62.9° |
| N1 | C1 | C2 | H2 | 0.2° | 0.0° |
| N1 | C1 | C12 | H11 | 0.0° | 0.1° |
| C2 | C1 | N1 | S1 | 9.7° | 134.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N1 | H1 | 112.6° | 45.4° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C12 | H11 | 179.4° | 179.9° |
| N1 | S1 | O2 | O1 | 120.7° | 123.0° |
| N1 | S1 | O2 | C13 | 116.1° | 114.1° |
| N1 | S1 | O1 | C13 | 115.7° | 114.1° |
| N1 | S1 | C13 | C14 | 85.4° | 95.6° |
| N1 | S1 | C13 | C18 | 96.9° | 84.7° |
| O2 | S1 | O1 | C13 | 122.9° | 123.0° |
| O2 | S1 | C13 | C14 | 30.0° | 150.9° |
| O2 | S1 | C13 | C18 | 147.6° | 28.9° |
| O2 | S1 | N1 | H1 | 56.5° | 3.7° |
| O1 | S1 | C13 | C14 | 160.6° | 18.0° |
| O1 | S1 | C13 | C18 | 17.0° | 161.8° |
| O1 | S1 | N1 | H1 | 72.9° | 129.3° |
| S1 | C13 | C14 | C18 | 177.6° | 179.7° |
| S1 | C13 | C14 | C15 | 179.1° | 179.7° |
| S1 | C13 | C18 | C17 | 179.2° | 179.7° |
| C13 | S1 | N1 | H1 | 171.8° | 117.2° |
| S1 | C13 | C14 | H12 | 0.9° | 0.3° |
| S1 | C13 | C18 | H16 | 0.7° | 0.3° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 1.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H13 | 179.4° | 180.0° |
| C14 | C13 | C18 | H16 | 178.3° | 180.0° |
| C18 | C13 | C14 | C15 | 1.5° | 0.0° |
| C13 | C18 | C17 | H16 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.8° | 0.1° |
| C18 | C13 | C14 | H12 | 178.5° | 180.0° |
| C13 | C18 | C17 | H15 | 179.2° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H14 | 179.9° | 179.9° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | H12 | 179.4° | 180.0° |
| C15 | C16 | C17 | H15 | 179.9° | 180.0° |
| C17 | C16 | C15 | H13 | 179.8° | 180.0° |
| C16 | C17 | C18 | H16 | 179.2° | 180.0° |
| H10 | C11 | C12 | H11 | 0.0° | 0.2° |
| H6 | C7 | C8 | H7 | 1.0° | 0.1° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H9 | C10 | C9 | H8 | 3.3° | 0.0° |
| H12 | C14 | C15 | H13 | 0.6° | 0.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.1° |
| H14 | C16 | C17 | H15 | 0.0° | 0.1° |
| H15 | C17 | C18 | H16 | 0.8° | 0.0° |
