IXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N5 | sing | 1.47Å | 1.47Å | |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| C13 | N14 | sing | 1.46Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N5 | S2 | sing | 1.66Å | 1.66Å | |
| N5 | C7 | sing | 1.39Å | 1.41Å | |
| S2 | C1 | sing | 1.81Å | 1.81Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| N14 | C15 | sing | 1.39Å | 1.38Å | |
| C15 | N16 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.32Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.48Å | 1.47Å | |
| C17 | N18 | doub | 1.33Å | 1.33Å | Aromatic |
| N31 | C21 | doub | 1.31Å | 1.36Å | Aromatic |
| N31 | C30 | sing | 1.35Å | 1.37Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | N22 | sing | 1.37Å | 1.31Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.34Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.35Å | |
| C27 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | CL26 | sing | 1.74Å | 1.72Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| N22 | H9 | sing | 0.97Å | 1.00Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | S2 | 118.7° | 120.0° |
| C6 | N5 | C7 | 119.7° | 120.0° |
| N5 | C6 | H4 | 109.5° | 109.5° |
| N5 | C6 | H5 | 109.5° | 109.5° |
| N5 | C6 | H6 | 109.5° | 109.4° |
| O4 | S2 | N5 | 107.5° | 104.2° |
| O4 | S2 | C1 | 109.6° | 110.6° |
| O4 | S2 | O3 | 120.8° | 121.0° |
| N14 | C13 | C12 | 111.6° | 109.5° |
| C13 | N14 | C15 | 122.0° | 120.0° |
| N14 | C13 | H13 | 108.9° | 109.4° |
| N14 | C13 | H14 | 108.9° | 109.5° |
| C13 | N14 | H15 | 106.3° | 120.0° |
| C13 | C12 | C7 | 121.1° | 120.4° |
| C13 | C12 | C11 | 119.6° | 120.5° |
| C12 | C13 | H13 | 108.9° | 109.5° |
| C12 | C13 | H14 | 109.0° | 109.5° |
| S2 | N5 | C7 | 121.5° | 120.0° |
| N5 | S2 | C1 | 105.2° | 104.4° |
| N5 | S2 | O3 | 102.4° | 104.3° |
| N5 | C7 | C12 | 122.6° | 119.7° |
| N5 | C7 | N8 | 118.1° | 119.7° |
| C1 | S2 | O3 | 110.0° | 110.6° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.5° | 109.5° |
| S2 | C1 | H3 | 109.5° | 109.5° |
| N14 | C15 | N16 | 120.5° | 120.5° |
| N14 | C15 | C20 | 120.2° | 120.5° |
| C15 | N14 | H15 | 106.2° | 120.0° |
| N16 | C15 | C20 | 119.3° | 119.1° |
| C15 | N16 | C17 | 121.2° | 120.6° |
| C15 | C20 | C19 | 117.7° | 118.5° |
| C15 | C20 | H16 | 121.1° | 120.7° |
| C7 | C12 | C11 | 119.3° | 119.1° |
| C12 | C7 | N8 | 119.2° | 120.6° |
| C12 | C11 | C10 | 119.1° | 118.5° |
| C12 | C11 | H7 | 120.4° | 120.7° |
| N16 | C17 | C21 | 116.6° | 119.1° |
| N16 | C17 | N18 | 121.5° | 121.7° |
| C7 | N8 | C9 | 122.1° | 121.6° |
| C20 | C19 | N18 | 119.9° | 119.3° |
| C20 | C19 | H8 | 120.0° | 120.4° |
| C19 | C20 | H16 | 121.2° | 120.7° |
| C21 | C17 | N18 | 121.8° | 119.2° |
| C17 | C21 | N31 | 122.3° | 125.2° |
| C17 | C21 | N22 | 127.6° | 125.1° |
| C17 | N18 | C19 | 120.3° | 120.9° |
| C21 | N31 | C30 | 107.4° | 109.8° |
| N31 | C21 | N22 | 110.1° | 109.7° |
| N31 | C30 | C29 | 132.7° | 133.3° |
| N31 | C30 | C23 | 105.7° | 107.3° |
| N18 | C19 | H8 | 120.0° | 120.3° |
| C21 | N22 | C23 | 108.9° | 107.1° |
| C21 | N22 | H9 | 125.5° | 126.4° |
| C30 | C29 | C27 | 118.5° | 119.7° |
| C29 | C30 | C23 | 121.6° | 119.5° |
| C30 | C29 | H17 | 120.8° | 120.1° |
| C29 | C27 | F28 | 120.4° | 119.7° |
| C29 | C27 | C25 | 119.9° | 120.5° |
| C27 | C29 | H17 | 120.7° | 120.1° |
| C30 | C23 | N22 | 107.8° | 106.1° |
| C30 | C23 | C24 | 119.2° | 120.0° |
| C11 | C10 | C9 | 118.6° | 119.3° |
| C10 | C11 | H7 | 120.5° | 120.8° |
| C11 | C10 | H12 | 120.7° | 120.4° |
| N8 | C9 | C10 | 121.6° | 120.9° |
| N8 | C9 | H11 | 119.2° | 119.6° |
| N22 | C23 | C24 | 133.0° | 133.9° |
| C23 | N22 | H9 | 125.6° | 126.5° |
| F28 | C27 | C25 | 119.7° | 119.7° |
| C27 | C25 | C24 | 122.4° | 120.4° |
| C27 | C25 | CL26 | 118.9° | 119.8° |
| C23 | C24 | C25 | 118.4° | 119.9° |
| C23 | C24 | H10 | 120.8° | 120.1° |
| C24 | C25 | CL26 | 118.7° | 119.8° |
| C25 | C24 | H10 | 120.8° | 120.0° |
| C10 | C9 | H11 | 119.2° | 119.6° |
| C9 | C10 | H12 | 120.7° | 120.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N5 | S2 | O4 | 36.9° | 153.9° |
| C6 | N5 | S2 | C7 | 177.2° | 180.0° |
| C6 | N5 | S2 | C1 | 79.8° | 90.0° |
| C6 | N5 | S2 | O3 | 165.1° | 26.1° |
| C6 | N5 | C7 | C12 | 84.0° | 81.8° |
| C6 | N5 | C7 | N8 | 93.5° | 97.9° |
| N5 | C6 | H4 | H5 | 120.0° | 120.0° |
| N5 | C6 | H4 | H6 | 120.0° | 120.0° |
| N5 | C6 | H5 | H6 | 120.0° | 119.9° |
| O4 | S2 | N5 | C1 | 116.7° | 116.1° |
| O4 | S2 | N5 | O3 | 128.2° | 127.8° |
| O4 | S2 | N5 | C7 | 145.9° | 26.1° |
| O4 | S2 | C1 | O3 | 135.1° | 136.8° |
| O4 | S2 | C1 | H1 | 180.0° | 171.6° |
| O4 | S2 | C1 | H2 | 60.0° | 51.6° |
| O4 | S2 | C1 | H3 | 60.0° | 68.4° |
| N14 | C13 | C12 | H13 | 120.3° | 119.9° |
| N14 | C13 | C12 | H14 | 120.3° | 120.0° |
| C13 | N14 | C15 | H15 | 121.8° | 179.9° |
| C13 | N14 | C15 | N16 | 2.5° | 180.0° |
| C13 | N14 | C15 | C20 | 177.5° | 0.4° |
| N14 | C13 | C12 | C7 | 160.7° | 81.5° |
| N14 | C13 | C12 | C11 | 19.2° | 98.5° |
| N14 | C13 | H13 | H14 | 119.0° | 120.0° |
| C13 | C12 | C7 | N5 | 1.8° | 0.3° |
| C12 | C13 | N14 | C15 | 96.5° | 180.0° |
| C13 | C12 | C7 | C11 | 179.9° | 180.0° |
| C13 | C12 | C7 | N8 | 179.3° | 180.0° |
| C13 | C12 | C11 | C10 | 179.3° | 180.0° |
| C13 | C12 | C11 | H7 | 0.6° | 0.1° |
| C12 | C13 | H13 | H14 | 119.0° | 120.0° |
| C12 | C13 | N14 | H15 | 141.8° | 0.1° |
| N5 | S2 | C1 | O3 | 109.6° | 111.6° |
| S2 | N5 | C7 | C12 | 98.8° | 98.2° |
| S2 | N5 | C7 | N8 | 83.6° | 82.1° |
| N5 | S2 | C1 | H1 | 64.7° | 60.0° |
| N5 | S2 | C1 | H2 | 55.3° | 60.0° |
| N5 | S2 | C1 | H3 | 175.3° | 180.0° |
| S2 | N5 | C6 | H4 | 180.0° | 84.8° |
| S2 | N5 | C6 | H5 | 60.0° | 155.1° |
| S2 | N5 | C6 | H6 | 60.0° | 35.2° |
| C7 | N5 | S2 | C1 | 97.4° | 90.0° |
| C7 | N5 | S2 | O3 | 17.7° | 153.9° |
| N5 | C7 | C12 | N8 | 177.5° | 179.7° |
| N5 | C7 | C12 | C11 | 178.3° | 179.7° |
| N5 | C7 | N8 | C9 | 177.3° | 179.7° |
| C7 | N5 | C6 | H4 | 2.8° | 95.1° |
| C7 | N5 | C6 | H5 | 122.8° | 24.9° |
| C7 | N5 | C6 | H6 | 117.3° | 144.8° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.0° |
| S2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O3 | S2 | C1 | H1 | 44.9° | 51.6° |
| O3 | S2 | C1 | H2 | 165.0° | 171.6° |
| O3 | S2 | C1 | H3 | 75.0° | 68.4° |
| N14 | C15 | N16 | C20 | 180.0° | 179.7° |
| N14 | C15 | N16 | C17 | 178.2° | 179.7° |
| N14 | C15 | C20 | C19 | 179.8° | 179.7° |
| C15 | N14 | C13 | H13 | 143.2° | 60.1° |
| C15 | N14 | C13 | H14 | 23.8° | 60.0° |
| N14 | C15 | C20 | H16 | 0.2° | 0.3° |
| N16 | C15 | C20 | C19 | 0.1° | 0.0° |
| C15 | N16 | C17 | C21 | 178.7° | 180.0° |
| C15 | N16 | C17 | N18 | 2.7° | 0.1° |
| N16 | C15 | N14 | H15 | 124.3° | 0.1° |
| N16 | C15 | C20 | H16 | 179.8° | 180.0° |
| C20 | C15 | N16 | C17 | 1.8° | 0.1° |
| C15 | C20 | C19 | H16 | 180.0° | 180.0° |
| C15 | C20 | C19 | N18 | 0.7° | 0.0° |
| C15 | C20 | C19 | H8 | 179.3° | 179.9° |
| C20 | C15 | N14 | H15 | 55.7° | 179.7° |
| C7 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C7 | N8 | C9 | 0.4° | 0.0° |
| C7 | C12 | C11 | H7 | 179.3° | 179.9° |
| C7 | C12 | C13 | H13 | 79.0° | 158.6° |
| C7 | C12 | C13 | H14 | 40.4° | 38.5° |
| C11 | C12 | C7 | N8 | 0.8° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.1° |
| C12 | C11 | C10 | H12 | 179.6° | 179.9° |
| C11 | C12 | C13 | H13 | 101.1° | 21.4° |
| C11 | C12 | C13 | H14 | 139.6° | 141.5° |
| N16 | C17 | C21 | N18 | 175.9° | 179.9° |
| N16 | C17 | C21 | N31 | 1.7° | 0.4° |
| N16 | C17 | N18 | C19 | 1.9° | 0.0° |
| N16 | C17 | C21 | N22 | 179.8° | 180.0° |
| C7 | N8 | C9 | C10 | 1.6° | 0.0° |
| C7 | N8 | C9 | H11 | 178.4° | 180.0° |
| C20 | C19 | N18 | C17 | 0.2° | 0.0° |
| C20 | C19 | N18 | H8 | 180.0° | 179.9° |
| C17 | C21 | N31 | N22 | 178.4° | 179.7° |
| C17 | C21 | N31 | C30 | 178.1° | 179.9° |
| C21 | C17 | N18 | C19 | 177.6° | 179.9° |
| C17 | C21 | N22 | C23 | 178.1° | 179.9° |
| C17 | C21 | N22 | H9 | 1.9° | 0.1° |
| N18 | C17 | C21 | N31 | 174.2° | 179.7° |
| N18 | C17 | C21 | N22 | 3.9° | 0.1° |
| C17 | N18 | C19 | H8 | 179.8° | 179.9° |
| C21 | N31 | C30 | C29 | 179.8° | 179.9° |
| C21 | N31 | C30 | C23 | 0.3° | 0.4° |
| N31 | C21 | N22 | C23 | 0.2° | 0.3° |
| N31 | C21 | N22 | H9 | 179.8° | 179.8° |
| C30 | N31 | C21 | N22 | 0.3° | 0.4° |
| N31 | C30 | C29 | C23 | 179.8° | 179.7° |
| N31 | C30 | C29 | C27 | 179.7° | 179.7° |
| N31 | C30 | C23 | N22 | 0.2° | 0.2° |
| N31 | C30 | C23 | C24 | 179.8° | 179.8° |
| N31 | C30 | C29 | H17 | 0.3° | 0.3° |
| N18 | C19 | C20 | H16 | 179.4° | 180.0° |
| C21 | N22 | C23 | C30 | 0.0° | 0.0° |
| C21 | N22 | C23 | H9 | 180.0° | 180.0° |
| C21 | N22 | C23 | C24 | 180.0° | 180.0° |
| C30 | C29 | C27 | H17 | 180.0° | 180.0° |
| C29 | C30 | C23 | N22 | 180.0° | 180.0° |
| C30 | C29 | C27 | F28 | 180.0° | 180.0° |
| C30 | C29 | C27 | C25 | 0.5° | 0.0° |
| C29 | C30 | C23 | C24 | 0.1° | 0.0° |
| C27 | C29 | C30 | C23 | 0.4° | 0.0° |
| C29 | C27 | F28 | C25 | 179.5° | 179.9° |
| C29 | C27 | C25 | C24 | 0.1° | 0.0° |
| C29 | C27 | C25 | CL26 | 179.3° | 180.0° |
| C30 | C23 | N22 | C24 | 180.0° | 180.0° |
| C30 | C23 | C24 | C25 | 0.5° | 0.0° |
| C30 | C23 | N22 | H9 | 180.0° | 180.0° |
| C30 | C23 | C24 | H10 | 179.5° | 180.0° |
| C23 | C30 | C29 | H17 | 179.6° | 180.0° |
| C11 | C10 | C9 | N8 | 1.6° | 0.1° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C11 | C10 | C9 | H11 | 178.4° | 180.0° |
| N8 | C9 | C10 | H11 | 180.0° | 179.9° |
| N8 | C9 | C10 | H12 | 178.4° | 180.0° |
| N22 | C23 | C24 | C25 | 179.5° | 180.0° |
| N22 | C23 | C24 | H10 | 0.5° | 0.0° |
| F28 | C27 | C25 | C24 | 179.6° | 179.9° |
| F28 | C27 | C25 | CL26 | 0.2° | 0.1° |
| F28 | C27 | C29 | H17 | 0.0° | 0.1° |
| C27 | C25 | C24 | C23 | 0.4° | 0.0° |
| C27 | C25 | C24 | CL26 | 179.4° | 180.0° |
| C27 | C25 | C24 | H10 | 179.5° | 180.0° |
| C25 | C27 | C29 | H17 | 179.5° | 180.0° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | CL26 | 179.8° | 180.0° |
| C24 | C23 | N22 | H9 | 0.0° | 0.0° |
| CL26 | C25 | C24 | H10 | 0.1° | 0.0° |
| C9 | C10 | C11 | H7 | 179.5° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C11 | C10 | H12 | 0.4° | 0.1° |
| H8 | C19 | C20 | H16 | 0.6° | 0.1° |
| H11 | C9 | C10 | H12 | 1.6° | 0.1° |
| H13 | C13 | N14 | H15 | 21.5° | 120.0° |
| H14 | C13 | N14 | H15 | 97.9° | 119.9° |
