IED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.34Å | 1.32Å | Aromatic |
| C9 | C1 | sing | 1.46Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.46Å | 1.47Å | |
| C10 | C2 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C12 | C29 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| N11 | C15 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O27 | doub | 1.21Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.33Å | |
| C6 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.34Å | 1.35Å | |
| C15 | O28 | doub | 1.22Å | 1.24Å | |
| N14 | C16 | sing | 1.40Å | 1.34Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| F26 | C23 | sing | 1.40Å | 1.32Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | S22 | sing | 1.76Å | 1.73Å | |
| C23 | S22 | sing | 1.81Å | 1.83Å | |
| C23 | F24 | sing | 1.40Å | 1.33Å | |
| C23 | F25 | sing | 1.40Å | 1.33Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C12 | N11 | 113.4° | 110.6° |
| C30 | C12 | C29 | 111.6° | 110.5° |
| C30 | C12 | C13 | 110.1° | 110.8° |
| C12 | C30 | H8 | 109.5° | 109.5° |
| C12 | C30 | H9 | 109.5° | 109.5° |
| C12 | C30 | H10 | 109.5° | 109.5° |
| C8 | C9 | C1 | 108.4° | 106.9° |
| C9 | C8 | N7 | 108.7° | 109.9° |
| C9 | C8 | H2 | 125.7° | 125.0° |
| C8 | C9 | H3 | 125.8° | 126.6° |
| C9 | C1 | C2 | 131.5° | 134.3° |
| C9 | C1 | C6 | 108.0° | 106.2° |
| C1 | C9 | H3 | 125.8° | 126.6° |
| C8 | N7 | C6 | 109.5° | 110.0° |
| N7 | C8 | H2 | 125.7° | 125.1° |
| C8 | N7 | H17 | 125.2° | 125.0° |
| N11 | C10 | C2 | 115.1° | 109.5° |
| C10 | N11 | C12 | 124.4° | 126.7° |
| C10 | N11 | C15 | 125.8° | 126.7° |
| N11 | C10 | H4 | 108.0° | 109.5° |
| N11 | C10 | H5 | 108.0° | 109.5° |
| C10 | C2 | C1 | 120.7° | 121.0° |
| C10 | C2 | C3 | 122.3° | 121.0° |
| C2 | C10 | H4 | 108.0° | 109.4° |
| C2 | C10 | H5 | 108.0° | 109.4° |
| N11 | C12 | C29 | 106.8° | 110.6° |
| N11 | C12 | C13 | 100.7° | 103.6° |
| C12 | N11 | C15 | 109.8° | 106.6° |
| C29 | C12 | C13 | 113.8° | 110.6° |
| C12 | C29 | H13 | 109.5° | 109.5° |
| C12 | C29 | H14 | 109.5° | 109.5° |
| C12 | C29 | H15 | 109.5° | 109.5° |
| C12 | C13 | O27 | 124.2° | 127.2° |
| C12 | C13 | N14 | 108.3° | 105.7° |
| C2 | C1 | C6 | 120.5° | 119.4° |
| C1 | C2 | C3 | 117.0° | 118.1° |
| C1 | C6 | N7 | 105.5° | 107.0° |
| C1 | C6 | N5 | 121.4° | 119.8° |
| N7 | C6 | N5 | 133.1° | 133.2° |
| C6 | N7 | H17 | 125.3° | 125.0° |
| N11 | C15 | N14 | 111.5° | 112.5° |
| N11 | C15 | O28 | 122.1° | 123.8° |
| C2 | C3 | C4 | 120.3° | 119.4° |
| C2 | C3 | H1 | 119.8° | 120.3° |
| O27 | C13 | N14 | 127.5° | 127.2° |
| C13 | N14 | C15 | 109.7° | 111.7° |
| C13 | N14 | C16 | 126.7° | 124.1° |
| C6 | N5 | C4 | 119.2° | 121.7° |
| N14 | C15 | O28 | 126.4° | 123.8° |
| C15 | N14 | C16 | 123.5° | 124.2° |
| N14 | C16 | C17 | 120.9° | 120.0° |
| N14 | C16 | C21 | 120.0° | 120.0° |
| C3 | C4 | N5 | 121.6° | 121.6° |
| C4 | C3 | H1 | 119.8° | 120.3° |
| C3 | C4 | H16 | 119.2° | 119.2° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | C21 | 119.0° | 120.1° |
| C16 | C17 | H12 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H11 | 119.9° | 120.0° |
| C18 | C17 | H12 | 119.9° | 120.0° |
| C16 | C21 | C20 | 120.8° | 120.0° |
| C16 | C21 | H7 | 119.6° | 120.1° |
| N5 | C4 | H16 | 119.2° | 119.2° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C18 | C19 | S22 | 119.9° | 120.0° |
| C19 | C18 | H11 | 120.0° | 120.0° |
| C21 | C20 | C19 | 119.3° | 120.0° |
| C21 | C20 | H6 | 120.3° | 120.0° |
| C20 | C21 | H7 | 119.6° | 120.0° |
| F26 | C23 | S22 | 110.6° | 109.5° |
| F26 | C23 | F24 | 108.5° | 109.5° |
| F26 | C23 | F25 | 108.5° | 109.4° |
| C20 | C19 | S22 | 119.6° | 120.0° |
| C19 | C20 | H6 | 120.3° | 120.1° |
| C19 | S22 | C23 | 106.9° | 103.0° |
| S22 | C23 | F24 | 109.6° | 109.5° |
| S22 | C23 | F25 | 109.1° | 109.5° |
| F24 | C23 | F25 | 110.6° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H8 | C30 | H10 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.5° | 109.4° |
| H13 | C29 | H14 | 109.4° | 109.5° |
| H13 | C29 | H15 | 109.4° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C12 | N11 | C10 | 60.2° | 61.3° |
| C30 | C12 | N11 | C29 | 123.4° | 122.8° |
| C30 | C12 | N11 | C13 | 117.6° | 118.7° |
| C30 | C12 | C29 | C13 | 125.4° | 123.0° |
| C30 | C12 | N11 | C15 | 118.7° | 118.7° |
| C30 | C12 | C13 | O27 | 60.4° | 61.4° |
| C30 | C12 | C13 | N14 | 122.0° | 118.6° |
| C12 | C30 | H8 | H9 | 120.0° | 120.0° |
| C12 | C30 | H8 | H10 | 120.0° | 120.0° |
| C12 | C30 | H9 | H10 | 120.0° | 120.0° |
| C30 | C12 | C29 | H13 | 180.0° | 62.8° |
| C30 | C12 | C29 | H14 | 60.0° | 57.2° |
| C30 | C12 | C29 | H15 | 60.0° | 177.2° |
| C8 | C9 | C1 | H3 | 180.0° | 180.0° |
| C9 | C8 | N7 | H2 | 180.0° | 179.8° |
| C8 | C9 | C1 | C2 | 179.6° | 180.0° |
| C8 | C9 | C1 | C6 | 0.5° | 0.3° |
| C9 | C8 | N7 | C6 | 0.2° | 0.1° |
| C9 | C8 | N7 | H17 | 179.8° | 180.0° |
| C1 | C9 | C8 | N7 | 0.5° | 0.3° |
| C9 | C1 | C2 | C10 | 0.4° | 0.3° |
| C9 | C1 | C2 | C6 | 179.8° | 179.7° |
| C9 | C1 | C6 | N7 | 0.4° | 0.2° |
| C9 | C1 | C2 | C3 | 179.9° | 179.6° |
| C9 | C1 | C6 | N5 | 179.5° | 179.7° |
| C1 | C9 | C8 | H2 | 179.5° | 179.9° |
| C8 | N7 | C6 | C1 | 0.1° | 0.1° |
| C8 | N7 | C6 | H17 | 180.0° | 179.8° |
| C8 | N7 | C6 | N5 | 179.1° | 179.9° |
| N7 | C8 | C9 | H3 | 179.5° | 179.7° |
| N11 | C10 | C2 | H4 | 120.8° | 120.0° |
| N11 | C10 | C2 | H5 | 120.8° | 120.0° |
| C10 | N11 | C12 | C15 | 179.0° | 180.0° |
| C10 | N11 | C12 | C29 | 63.1° | 61.5° |
| C10 | N11 | C12 | C13 | 177.8° | 180.0° |
| N11 | C10 | C2 | C1 | 171.6° | 79.9° |
| N11 | C10 | C2 | C3 | 8.8° | 100.0° |
| C10 | N11 | C15 | N14 | 179.0° | 180.0° |
| C10 | N11 | C15 | O28 | 0.0° | 0.0° |
| N11 | C10 | H4 | H5 | 117.4° | 120.0° |
| C2 | C10 | N11 | C12 | 102.4° | 90.0° |
| C10 | C2 | C1 | C3 | 179.7° | 179.9° |
| C10 | C2 | C1 | C6 | 179.8° | 180.0° |
| C2 | C10 | N11 | C15 | 78.8° | 90.0° |
| C10 | C2 | C3 | C4 | 179.1° | 180.0° |
| C10 | C2 | C3 | H1 | 0.9° | 0.1° |
| C2 | C10 | H4 | H5 | 117.4° | 119.9° |
| N11 | C12 | C29 | C13 | 110.2° | 114.2° |
| N11 | C12 | C13 | O27 | 179.7° | 180.0° |
| N11 | C12 | C13 | N14 | 2.0° | 0.0° |
| C12 | N11 | C15 | N14 | 0.1° | 0.0° |
| C12 | N11 | C15 | O28 | 178.9° | 180.0° |
| C12 | N11 | C10 | H4 | 136.8° | 30.0° |
| C12 | N11 | C10 | H5 | 18.4° | 150.0° |
| N11 | C12 | C30 | H8 | 180.0° | 60.0° |
| N11 | C12 | C30 | H9 | 60.0° | 180.0° |
| N11 | C12 | C30 | H10 | 60.0° | 60.0° |
| N11 | C12 | C29 | H13 | 55.5° | 60.0° |
| N11 | C12 | C29 | H14 | 64.4° | 180.0° |
| N11 | C12 | C29 | H15 | 175.5° | 60.0° |
| C29 | C12 | N11 | C15 | 117.9° | 118.5° |
| C29 | C12 | C13 | O27 | 65.8° | 61.5° |
| C29 | C12 | C13 | N14 | 111.8° | 118.5° |
| C29 | C12 | C30 | H8 | 59.3° | 177.2° |
| C29 | C12 | C30 | H9 | 60.7° | 57.2° |
| C29 | C12 | C30 | H10 | 179.3° | 62.8° |
| C12 | C29 | H13 | H14 | 120.0° | 120.0° |
| C12 | C29 | H13 | H15 | 120.0° | 120.0° |
| C12 | C29 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | N11 | C15 | 1.1° | 0.0° |
| C12 | C13 | O27 | N14 | 177.2° | 180.0° |
| C12 | C13 | N14 | C15 | 2.3° | 0.0° |
| C12 | C13 | N14 | C16 | 179.1° | 180.0° |
| C13 | C12 | C30 | H8 | 68.1° | 54.2° |
| C13 | C12 | C30 | H9 | 171.9° | 65.8° |
| C13 | C12 | C30 | H10 | 51.9° | 174.3° |
| C13 | C12 | C29 | H13 | 54.6° | 174.2° |
| C13 | C12 | C29 | H14 | 174.6° | 65.8° |
| C13 | C12 | C29 | H15 | 65.4° | 54.2° |
| C2 | C1 | C6 | N7 | 179.8° | 180.0° |
| C2 | C1 | C6 | N5 | 0.6° | 0.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H1 | 179.4° | 180.0° |
| C2 | C1 | C9 | H3 | 0.4° | 0.0° |
| C1 | C2 | C10 | H4 | 67.6° | 160.0° |
| C1 | C2 | C10 | H5 | 50.8° | 40.0° |
| C1 | C6 | N7 | N5 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C9 | H3 | 179.5° | 179.7° |
| C1 | C6 | N7 | H17 | 179.9° | 179.8° |
| N7 | C6 | N5 | C4 | 179.2° | 179.9° |
| C6 | N7 | C8 | H2 | 179.8° | 180.0° |
| N11 | C15 | N14 | C13 | 1.6° | 0.0° |
| N11 | C15 | N14 | O28 | 179.0° | 180.0° |
| N11 | C15 | N14 | C16 | 178.5° | 180.0° |
| C15 | N11 | C10 | H4 | 42.0° | 150.0° |
| C15 | N11 | C10 | H5 | 160.4° | 30.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 0.9° | 0.0° |
| C3 | C2 | C10 | H4 | 112.0° | 20.1° |
| C3 | C2 | C10 | H5 | 129.6° | 140.0° |
| C2 | C3 | C4 | H16 | 179.0° | 179.9° |
| O27 | C13 | N14 | C15 | 179.8° | 180.0° |
| O27 | C13 | N14 | C16 | 3.4° | 0.0° |
| C13 | N14 | C15 | C16 | 177.0° | 180.0° |
| C13 | N14 | C15 | O28 | 177.5° | 180.0° |
| C13 | N14 | C16 | C17 | 38.8° | 173.7° |
| C13 | N14 | C16 | C21 | 143.1° | 6.1° |
| C6 | N5 | C4 | C3 | 0.4° | 0.0° |
| C6 | N5 | C4 | H16 | 179.5° | 179.9° |
| N5 | C6 | N7 | H17 | 0.9° | 0.3° |
| C15 | N14 | C16 | C17 | 137.7° | 6.4° |
| C15 | N14 | C16 | C21 | 40.5° | 173.9° |
| O28 | C15 | N14 | C16 | 0.5° | 0.0° |
| N14 | C16 | C17 | C21 | 178.2° | 179.8° |
| N14 | C16 | C17 | C18 | 179.5° | 179.8° |
| N14 | C16 | C21 | C20 | 178.9° | 179.8° |
| N14 | C16 | C21 | H7 | 1.1° | 0.3° |
| N14 | C16 | C17 | H12 | 0.5° | 0.2° |
| C3 | C4 | N5 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C17 | C16 | C21 | C20 | 0.7° | 0.0° |
| C17 | C16 | C21 | H7 | 179.3° | 180.0° |
| C16 | C17 | C18 | H11 | 178.7° | 179.9° |
| C18 | C17 | C16 | C21 | 1.3° | 0.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.6° | 0.1° |
| C17 | C18 | C19 | S22 | 179.6° | 180.0° |
| C16 | C21 | C20 | H7 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.0° |
| C16 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C16 | C17 | H12 | 178.7° | 180.0° |
| N5 | C4 | C3 | H1 | 179.1° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | S22 | 179.8° | 180.0° |
| C18 | C19 | S22 | C23 | 109.0° | 0.0° |
| C18 | C19 | C20 | H6 | 179.9° | 180.0° |
| C19 | C18 | C17 | H12 | 178.8° | 179.9° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | S22 | 179.7° | 180.0° |
| F26 | C23 | S22 | C19 | 60.0° | 180.0° |
| F26 | C23 | S22 | F24 | 119.6° | 120.0° |
| F26 | C23 | S22 | F25 | 119.2° | 119.9° |
| F26 | C23 | F24 | F25 | 118.8° | 119.9° |
| C20 | C19 | S22 | C23 | 71.2° | 180.0° |
| C19 | C20 | C21 | H7 | 180.0° | 180.0° |
| C20 | C19 | C18 | H11 | 179.4° | 180.0° |
| C19 | S22 | C23 | F24 | 59.6° | 60.0° |
| C19 | S22 | C23 | F25 | 179.2° | 60.0° |
| S22 | C19 | C20 | H6 | 0.3° | 0.0° |
| S22 | C19 | C18 | H11 | 0.4° | 0.1° |
| S22 | C23 | F24 | F25 | 120.3° | 120.0° |
| H1 | C3 | C4 | H16 | 0.9° | 0.0° |
| H2 | C8 | C9 | H3 | 0.5° | 0.1° |
| H2 | C8 | N7 | H17 | 0.2° | 0.2° |
| H6 | C20 | C21 | H7 | 0.0° | 0.0° |
| H8 | C30 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | C17 | H12 | 1.3° | 0.1° |
| H13 | C29 | H14 | H15 | 120.0° | 120.0° |
