IE0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
| C9 | C1 | sing | 1.46Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.47Å | |
| C10 | C2 | sing | 1.51Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.44Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| N11 | C15 | sing | 1.34Å | 1.34Å | |
| N7 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | O27 | doub | 1.21Å | 1.24Å | |
| C13 | N14 | sing | 1.35Å | 1.36Å | |
| C15 | N14 | sing | 1.34Å | 1.35Å | |
| C15 | O28 | doub | 1.22Å | 1.23Å | |
| C6 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C16 | sing | 1.40Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| F26 | C23 | sing | 1.40Å | 1.34Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | S22 | sing | 1.76Å | 1.74Å | |
| C23 | F24 | sing | 1.40Å | 1.34Å | |
| C23 | S22 | sing | 1.81Å | 1.85Å | |
| 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 | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C12 | N11 | 107.9° | 110.6° |
| C29 | C12 | C13 | 111.0° | 110.6° |
| C29 | C12 | H6 | 112.2° | 110.7° |
| C12 | C29 | H11 | 109.5° | 109.4° |
| C12 | C29 | H12 | 109.5° | 109.4° |
| C12 | C29 | H13 | 109.4° | 109.5° |
| C8 | C9 | C1 | 108.5° | 106.8° |
| C9 | C8 | N7 | 108.8° | 109.9° |
| C9 | C8 | H2 | 125.6° | 125.0° |
| C8 | C9 | H3 | 125.7° | 126.6° |
| C9 | C1 | C2 | 132.5° | 134.3° |
| C9 | C1 | C6 | 106.9° | 106.3° |
| C1 | C9 | H3 | 125.7° | 126.6° |
| C8 | N7 | C6 | 108.3° | 110.0° |
| N7 | C8 | H2 | 125.6° | 125.0° |
| C8 | N7 | H15 | 125.8° | 125.0° |
| N11 | C10 | C2 | 115.2° | 109.5° |
| C10 | N11 | C12 | 121.2° | 126.7° |
| C10 | N11 | C15 | 127.4° | 126.7° |
| N11 | C10 | H4 | 108.0° | 109.5° |
| N11 | C10 | H5 | 108.0° | 109.5° |
| C10 | C2 | C1 | 123.7° | 121.0° |
| C10 | C2 | C3 | 119.1° | 121.0° |
| C2 | C10 | H4 | 108.0° | 109.5° |
| C2 | C10 | H5 | 108.0° | 109.4° |
| N11 | C12 | C13 | 99.4° | 103.6° |
| C12 | N11 | C15 | 111.3° | 106.7° |
| N11 | C12 | H6 | 113.4° | 110.6° |
| C12 | C13 | O27 | 122.5° | 127.2° |
| C12 | C13 | N14 | 109.8° | 105.7° |
| C13 | C12 | H6 | 112.2° | 110.6° |
| C2 | C1 | C6 | 120.5° | 119.5° |
| C1 | C2 | C3 | 117.3° | 118.0° |
| C1 | C6 | N7 | 107.4° | 107.0° |
| C1 | C6 | N5 | 120.4° | 119.8° |
| N11 | C15 | N14 | 111.2° | 112.5° |
| N11 | C15 | O28 | 123.7° | 123.8° |
| N7 | C6 | N5 | 132.2° | 133.2° |
| C6 | N7 | H15 | 125.8° | 124.9° |
| C2 | C3 | C4 | 119.7° | 119.4° |
| C2 | C3 | H1 | 120.2° | 120.3° |
| O27 | C13 | N14 | 127.7° | 127.2° |
| C13 | N14 | C15 | 108.3° | 111.6° |
| C13 | N14 | C16 | 125.4° | 124.1° |
| N14 | C15 | O28 | 125.0° | 123.7° |
| C15 | N14 | C16 | 126.2° | 124.2° |
| C6 | N5 | C4 | 120.2° | 121.7° |
| N14 | C16 | C17 | 122.8° | 120.0° |
| N14 | C16 | C21 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C17 | C16 | C21 | 117.4° | 120.0° |
| C16 | C17 | H10 | 119.5° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C18 | C17 | H10 | 119.6° | 120.0° |
| C3 | C4 | N5 | 121.9° | 121.6° |
| C4 | C3 | H1 | 120.1° | 120.3° |
| C3 | C4 | H14 | 119.0° | 119.2° |
| C16 | C21 | C20 | 122.3° | 120.0° |
| C16 | C21 | H8 | 118.9° | 120.0° |
| N5 | C4 | H14 | 119.1° | 119.3° |
| C18 | C19 | C20 | 120.4° | 119.9° |
| C18 | C19 | S22 | 121.0° | 120.0° |
| C19 | C18 | H9 | 120.0° | 120.0° |
| F26 | C23 | F24 | 107.3° | 109.5° |
| F26 | C23 | S22 | 108.7° | 109.5° |
| F26 | C23 | F25 | 111.3° | 109.5° |
| C21 | C20 | C19 | 119.0° | 120.0° |
| C21 | C20 | H7 | 120.5° | 120.0° |
| C20 | C21 | H8 | 118.8° | 120.0° |
| C20 | C19 | S22 | 118.6° | 120.0° |
| C19 | C20 | H7 | 120.5° | 120.0° |
| C19 | S22 | C23 | 102.2° | 103.0° |
| F24 | C23 | S22 | 112.5° | 109.5° |
| F24 | C23 | F25 | 108.1° | 109.5° |
| S22 | C23 | F25 | 109.0° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H11 | C29 | H12 | 109.4° | 109.5° |
| H11 | C29 | H13 | 109.5° | 109.5° |
| H12 | C29 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C12 | N11 | C10 | 61.4° | 61.5° |
| C29 | C12 | N11 | C13 | 115.8° | 118.5° |
| C29 | C12 | N11 | H6 | 124.9° | 123.0° |
| C29 | C12 | C13 | H6 | 126.4° | 123.0° |
| C29 | C12 | N11 | C15 | 114.3° | 118.5° |
| C29 | C12 | C13 | O27 | 66.5° | 61.5° |
| C29 | C12 | C13 | N14 | 112.6° | 118.5° |
| C12 | C29 | H11 | H12 | 120.0° | 119.9° |
| C12 | C29 | H11 | H13 | 120.0° | 120.0° |
| C12 | C29 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | C1 | H3 | 180.0° | 180.0° |
| C9 | C8 | N7 | H2 | 180.0° | 179.9° |
| C8 | C9 | C1 | C2 | 179.4° | 180.0° |
| C8 | C9 | C1 | C6 | 0.1° | 0.3° |
| C9 | C8 | N7 | C6 | 0.1° | 0.1° |
| C9 | C8 | N7 | H15 | 179.9° | 179.9° |
| C1 | C9 | C8 | N7 | 0.0° | 0.2° |
| C9 | C1 | C2 | C10 | 0.1° | 0.3° |
| C9 | C1 | C2 | C6 | 179.2° | 179.7° |
| C9 | C1 | C6 | N7 | 0.2° | 0.3° |
| C9 | C1 | C2 | C3 | 179.7° | 179.7° |
| C9 | C1 | C6 | N5 | 179.8° | 179.8° |
| C1 | C9 | C8 | H2 | 180.0° | 179.8° |
| C8 | N7 | C6 | C1 | 0.2° | 0.1° |
| C8 | N7 | C6 | H15 | 180.0° | 180.0° |
| C8 | N7 | C6 | N5 | 179.7° | 179.9° |
| N7 | C8 | C9 | H3 | 180.0° | 179.8° |
| N11 | C10 | C2 | H4 | 120.8° | 120.1° |
| N11 | C10 | C2 | H5 | 120.8° | 120.0° |
| C10 | N11 | C12 | C15 | 175.7° | 180.0° |
| C10 | N11 | C12 | C13 | 177.1° | 180.0° |
| N11 | C10 | C2 | C1 | 176.3° | 80.0° |
| N11 | C10 | C2 | C3 | 4.1° | 100.0° |
| C10 | N11 | C15 | N14 | 177.0° | 180.0° |
| C10 | N11 | C15 | O28 | 4.2° | 0.0° |
| N11 | C10 | H4 | H5 | 117.4° | 120.0° |
| C10 | N11 | C12 | H6 | 63.5° | 61.5° |
| C2 | C10 | N11 | C12 | 102.9° | 90.0° |
| C10 | C2 | C1 | C3 | 179.6° | 180.0° |
| C10 | C2 | C1 | C6 | 179.1° | 180.0° |
| C2 | C10 | N11 | C15 | 82.2° | 90.0° |
| C10 | C2 | C3 | C4 | 179.8° | 180.0° |
| C10 | C2 | C3 | H1 | 0.2° | 0.0° |
| C2 | C10 | H4 | H5 | 117.4° | 119.9° |
| N11 | C12 | C13 | H6 | 120.2° | 118.5° |
| N11 | C12 | C13 | O27 | 179.9° | 180.0° |
| N11 | C12 | C13 | N14 | 0.8° | 0.0° |
| C12 | N11 | C15 | N14 | 1.7° | 0.0° |
| C12 | N11 | C15 | O28 | 179.6° | 180.0° |
| C12 | N11 | C10 | H4 | 136.3° | 30.1° |
| C12 | N11 | C10 | H5 | 17.9° | 150.0° |
| N11 | C12 | C29 | H11 | 180.0° | 60.0° |
| N11 | C12 | C29 | H12 | 60.0° | 180.0° |
| N11 | C12 | C29 | H13 | 60.0° | 60.0° |
| C13 | C12 | N11 | C15 | 1.5° | 0.0° |
| C12 | C13 | O27 | N14 | 178.9° | 179.9° |
| C12 | C13 | N14 | C15 | 0.1° | 0.0° |
| C12 | C13 | N14 | C16 | 176.7° | 180.0° |
| C13 | C12 | C29 | H11 | 72.1° | 54.2° |
| C13 | C12 | C29 | H12 | 168.0° | 65.8° |
| C13 | C12 | C29 | H13 | 47.9° | 174.1° |
| C2 | C1 | C6 | N7 | 179.6° | 180.0° |
| C2 | C1 | C6 | N5 | 0.8° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C9 | H3 | 0.6° | 0.0° |
| C1 | C2 | C10 | H4 | 62.8° | 160.0° |
| C1 | C2 | C10 | H5 | 55.5° | 40.0° |
| C1 | C6 | N7 | N5 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C6 | N5 | C4 | 0.5° | 0.0° |
| C6 | C1 | C9 | H3 | 179.9° | 179.7° |
| C1 | C6 | N7 | H15 | 179.9° | 179.9° |
| N11 | C15 | N14 | C13 | 1.0° | 0.0° |
| N11 | C15 | N14 | O28 | 178.7° | 180.0° |
| N11 | C15 | N14 | C16 | 175.7° | 180.0° |
| C15 | N11 | C10 | H4 | 38.7° | 150.0° |
| C15 | N11 | C10 | H5 | 157.0° | 30.0° |
| C15 | N11 | C12 | H6 | 120.8° | 118.5° |
| N7 | C6 | N5 | C4 | 180.0° | 180.0° |
| C6 | N7 | C8 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 0.5° | 0.0° |
| C3 | C2 | C10 | H4 | 116.7° | 20.0° |
| C3 | C2 | C10 | H5 | 124.9° | 140.0° |
| C2 | C3 | C4 | H14 | 179.5° | 180.0° |
| O27 | C13 | N14 | C15 | 178.9° | 180.0° |
| O27 | C13 | N14 | C16 | 4.2° | 0.0° |
| O27 | C13 | C12 | H6 | 59.9° | 61.4° |
| C13 | N14 | C15 | C16 | 176.8° | 180.0° |
| C13 | N14 | C15 | O28 | 179.8° | 180.0° |
| C13 | N14 | C16 | C17 | 49.9° | 173.6° |
| C13 | N14 | C16 | C21 | 127.0° | 6.1° |
| N14 | C13 | C12 | H6 | 121.0° | 118.5° |
| C15 | N14 | C16 | C17 | 133.8° | 6.4° |
| C15 | N14 | C16 | C21 | 49.2° | 173.8° |
| O28 | C15 | N14 | C16 | 3.0° | 0.0° |
| C6 | N5 | C4 | C3 | 0.2° | 0.0° |
| C6 | N5 | C4 | H14 | 179.8° | 180.0° |
| N5 | C6 | N7 | H15 | 0.3° | 0.1° |
| N14 | C16 | C17 | C21 | 177.0° | 179.8° |
| N14 | C16 | C17 | C18 | 178.8° | 179.7° |
| N14 | C16 | C21 | C20 | 178.1° | 179.7° |
| N14 | C16 | C21 | H8 | 1.9° | 0.2° |
| N14 | C16 | C17 | H10 | 1.2° | 0.2° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.8° | 0.1° |
| C17 | C16 | C21 | C20 | 1.0° | 0.0° |
| C17 | C16 | C21 | H8 | 179.0° | 180.0° |
| C16 | C17 | C18 | H9 | 178.2° | 180.0° |
| C18 | C17 | C16 | C21 | 1.8° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.1° |
| C17 | C18 | C19 | S22 | 179.1° | 180.0° |
| C3 | C4 | N5 | H14 | 180.0° | 180.0° |
| C16 | C21 | C20 | H8 | 180.0° | 179.9° |
| C16 | C21 | C20 | C19 | 0.2° | 0.1° |
| C16 | C21 | C20 | H7 | 179.7° | 180.0° |
| C21 | C16 | C17 | H10 | 178.2° | 180.0° |
| N5 | C4 | C3 | H1 | 179.5° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | S22 | 178.2° | 179.9° |
| C18 | C19 | S22 | C23 | 94.6° | 0.0° |
| C18 | C19 | C20 | H7 | 179.8° | 180.0° |
| C19 | C18 | C17 | H10 | 178.2° | 180.0° |
| F26 | C23 | S22 | C19 | 61.8° | 180.0° |
| F26 | C23 | F24 | S22 | 119.4° | 120.0° |
| F26 | C23 | F24 | F25 | 120.2° | 120.0° |
| F26 | C23 | S22 | F25 | 121.5° | 120.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C21 | C20 | C19 | S22 | 178.4° | 180.0° |
| C20 | C19 | S22 | C23 | 83.6° | 180.0° |
| C19 | C20 | C21 | H8 | 179.8° | 180.0° |
| C20 | C19 | C18 | H9 | 179.1° | 179.9° |
| C19 | S22 | C23 | F24 | 56.8° | 60.0° |
| C19 | S22 | C23 | F25 | 176.7° | 60.0° |
| S22 | C19 | C20 | H7 | 1.6° | 0.1° |
| S22 | C19 | C18 | H9 | 0.9° | 0.0° |
| F24 | C23 | S22 | F25 | 119.9° | 120.0° |
| H1 | C3 | C4 | H14 | 0.5° | 0.0° |
| H2 | C8 | C9 | H3 | 0.0° | 0.1° |
| H2 | C8 | N7 | H15 | 0.1° | 0.0° |
| H6 | C12 | C29 | H11 | 54.3° | 177.1° |
| H6 | C12 | C29 | H12 | 65.6° | 57.1° |
| H6 | C12 | C29 | H13 | 174.4° | 62.9° |
| H7 | C20 | C21 | H8 | 0.2° | 0.0° |
| H9 | C18 | C17 | H10 | 1.8° | 0.0° |
| H11 | C29 | H12 | H13 | 120.0° | 120.1° |
