4I2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C7 | sing | 1.40Å | 1.36Å | |
| F3 | C7 | sing | 1.40Å | 1.37Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C7 | F2 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C8 | sing | 1.39Å | 1.41Å | |
| S1 | C8 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | N2 | doub | 1.30Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.42Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N3 | sing | 1.40Å | 1.45Å | |
| N3 | C17 | sing | 1.35Å | 1.42Å | |
| O1 | C17 | doub | 1.21Å | 1.24Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C7 | F3 | 109.1° | 109.4° |
| F1 | C7 | C4 | 109.6° | 109.4° |
| F1 | C7 | F2 | 109.2° | 109.5° |
| F3 | C7 | C4 | 109.6° | 109.5° |
| F3 | C7 | F2 | 110.1° | 109.5° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H13 | 120.0° | 119.9° |
| C2 | C3 | H14 | 119.9° | 120.0° |
| C3 | C4 | C7 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C4 | C3 | H14 | 119.9° | 119.9° |
| C4 | C7 | F2 | 109.2° | 109.5° |
| C7 | C4 | C5 | 120.1° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C2 | C1 | H7 | 120.3° | 120.1° |
| C1 | C2 | H13 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.1° | 119.9° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| C1 | C6 | C5 | 120.9° | 119.8° |
| C1 | C6 | N1 | 121.0° | 120.1° |
| C6 | C1 | H7 | 120.3° | 120.0° |
| C5 | C6 | N1 | 118.1° | 120.1° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C6 | N1 | C8 | 125.7° | 120.0° |
| C6 | N1 | H1 | 117.1° | 120.0° |
| N1 | C8 | S1 | 128.6° | 125.3° |
| N1 | C8 | N2 | 119.5° | 125.3° |
| C8 | N1 | H1 | 117.1° | 120.0° |
| C8 | S1 | C10 | 90.5° | 90.0° |
| S1 | C8 | N2 | 111.5° | 109.3° |
| S1 | C10 | C9 | 113.4° | 108.3° |
| S1 | C10 | H4 | 123.3° | 125.9° |
| C8 | N2 | C9 | 114.3° | 117.0° |
| C10 | C9 | N2 | 110.3° | 115.4° |
| C10 | C9 | C11 | 130.1° | 122.3° |
| C9 | C10 | H4 | 123.3° | 125.9° |
| N2 | C9 | C11 | 118.7° | 122.3° |
| C9 | C11 | C12 | 120.4° | 120.1° |
| C9 | C11 | C16 | 121.0° | 120.1° |
| C12 | C11 | C16 | 118.6° | 119.9° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H8 | 119.5° | 120.1° |
| C11 | C16 | C15 | 120.7° | 120.0° |
| C11 | C16 | H9 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C13 | C12 | H8 | 119.5° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H6 | 120.1° | 120.0° |
| C15 | C16 | H9 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C13 | C14 | N3 | 116.8° | 120.0° |
| C14 | C13 | H5 | 120.1° | 120.0° |
| C15 | C14 | N3 | 123.2° | 119.9° |
| C14 | C15 | H6 | 120.1° | 120.0° |
| C14 | N3 | C17 | 127.0° | 120.0° |
| C14 | N3 | H2 | 116.5° | 120.0° |
| N3 | C17 | O1 | 122.1° | 120.0° |
| N3 | C17 | C18 | 114.9° | 120.0° |
| C17 | N3 | H2 | 116.5° | 120.0° |
| O1 | C17 | C18 | 123.0° | 120.0° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.4° | 109.4° |
| H10 | C18 | H11 | 109.4° | 109.5° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C7 | F3 | C4 | 120.0° | 119.9° |
| F1 | C7 | F3 | F2 | 119.9° | 120.0° |
| F1 | C7 | C4 | C3 | 39.5° | 150.2° |
| F1 | C7 | C4 | F2 | 119.6° | 120.1° |
| F1 | C7 | C4 | C5 | 140.3° | 30.0° |
| F3 | C7 | C4 | C3 | 80.1° | 30.3° |
| F3 | C7 | C4 | F2 | 120.7° | 120.0° |
| F3 | C7 | C4 | C5 | 100.0° | 150.0° |
| C2 | C3 | C4 | H14 | 180.0° | 179.5° |
| C2 | C3 | C4 | C7 | 180.0° | 179.8° |
| C3 | C2 | C1 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | H7 | 179.9° | 179.8° |
| C3 | C4 | C7 | C5 | 179.9° | 179.7° |
| C3 | C4 | C7 | F2 | 159.2° | 89.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H3 | 179.8° | 179.7° |
| C4 | C3 | C2 | H13 | 179.9° | 179.8° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C7 | C4 | C5 | H3 | 0.1° | 0.0° |
| C7 | C4 | C3 | H14 | 0.0° | 0.3° |
| F2 | C7 | C4 | C5 | 20.7° | 90.0° |
| C2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | N1 | 179.8° | 180.0° |
| C1 | C2 | C3 | H14 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H14 | 179.9° | 180.0° |
| C1 | C6 | C5 | N1 | 179.8° | 179.9° |
| C1 | C6 | N1 | C8 | 51.6° | 35.5° |
| C1 | C6 | N1 | H1 | 128.4° | 144.2° |
| C1 | C6 | C5 | H3 | 179.8° | 179.9° |
| C6 | C1 | C2 | H13 | 179.9° | 180.0° |
| C5 | C6 | N1 | C8 | 128.6° | 144.6° |
| C5 | C6 | N1 | H1 | 51.4° | 35.7° |
| C5 | C6 | C1 | H7 | 180.0° | 180.0° |
| C6 | N1 | C8 | H1 | 180.0° | 179.7° |
| C6 | N1 | C8 | S1 | 6.7° | 6.1° |
| C6 | N1 | C8 | N2 | 178.9° | 174.2° |
| N1 | C6 | C5 | H3 | 0.0° | 0.0° |
| N1 | C6 | C1 | H7 | 0.2° | 0.1° |
| N1 | C8 | S1 | N2 | 172.7° | 179.7° |
| N1 | C8 | S1 | C10 | 173.4° | 180.0° |
| N1 | C8 | N2 | C9 | 175.5° | 180.0° |
| C8 | S1 | C10 | C9 | 0.8° | 0.2° |
| S1 | C8 | N2 | C9 | 2.0° | 0.2° |
| S1 | C8 | N1 | H1 | 173.3° | 174.2° |
| C8 | S1 | C10 | H4 | 179.2° | 179.9° |
| C10 | S1 | C8 | N2 | 0.7° | 0.2° |
| S1 | C10 | C9 | H4 | 180.0° | 179.9° |
| S1 | C10 | C9 | N2 | 2.0° | 0.1° |
| S1 | C10 | C9 | C11 | 170.8° | 179.9° |
| C8 | N2 | C9 | C10 | 2.6° | 0.1° |
| C8 | N2 | C9 | C11 | 172.8° | 179.9° |
| N2 | C8 | N1 | H1 | 1.1° | 5.5° |
| C10 | C9 | N2 | C11 | 170.2° | 180.0° |
| C10 | C9 | C11 | C12 | 170.4° | 179.9° |
| C10 | C9 | C11 | C16 | 8.8° | 0.5° |
| N2 | C9 | C11 | C12 | 2.5° | 0.0° |
| N2 | C9 | C11 | C16 | 176.7° | 179.5° |
| N2 | C9 | C10 | H4 | 177.9° | 180.0° |
| C9 | C11 | C12 | C16 | 179.2° | 179.6° |
| C9 | C11 | C12 | C13 | 179.7° | 180.0° |
| C9 | C11 | C16 | C15 | 179.7° | 179.8° |
| C11 | C9 | C10 | H4 | 9.2° | 0.0° |
| C9 | C11 | C12 | H8 | 0.3° | 0.1° |
| C9 | C11 | C16 | H9 | 0.3° | 0.4° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.6° | 0.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H5 | 179.8° | 179.8° |
| C12 | C11 | C16 | H9 | 179.4° | 180.0° |
| C16 | C11 | C12 | C13 | 0.5° | 0.4° |
| C11 | C16 | C15 | H9 | 180.0° | 179.3° |
| C11 | C16 | C15 | C14 | 0.3° | 0.5° |
| C11 | C16 | C15 | H6 | 179.7° | 179.5° |
| C16 | C11 | C12 | H8 | 179.5° | 179.5° |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | N3 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | N3 | 179.9° | 180.0° |
| C13 | C14 | C15 | N3 | 179.9° | 180.0° |
| C13 | C14 | N3 | C17 | 146.6° | 33.3° |
| C13 | C14 | N3 | H2 | 33.4° | 146.6° |
| C13 | C14 | C15 | H6 | 179.9° | 180.0° |
| C14 | C13 | C12 | H8 | 179.8° | 180.0° |
| C15 | C14 | N3 | C17 | 33.5° | 146.7° |
| C15 | C14 | N3 | H2 | 146.5° | 33.4° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C14 | C15 | C16 | H9 | 179.7° | 179.8° |
| C14 | N3 | C17 | H2 | 180.0° | 179.9° |
| C14 | N3 | C17 | O1 | 0.2° | 4.8° |
| C14 | N3 | C17 | C18 | 179.9° | 175.3° |
| N3 | C14 | C13 | H5 | 0.1° | 0.0° |
| N3 | C14 | C15 | H6 | 0.1° | 0.0° |
| N3 | C17 | O1 | C18 | 179.9° | 180.0° |
| N3 | C17 | C18 | H10 | 179.9° | 0.0° |
| N3 | C17 | C18 | H11 | 59.9° | 120.1° |
| N3 | C17 | C18 | H12 | 60.1° | 120.0° |
| O1 | C17 | N3 | H2 | 179.8° | 175.3° |
| O1 | C17 | C18 | H10 | 0.0° | 180.0° |
| O1 | C17 | C18 | H11 | 120.0° | 60.0° |
| O1 | C17 | C18 | H12 | 120.0° | 60.0° |
| C18 | C17 | N3 | H2 | 0.1° | 4.6° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H12 | 120.0° | 120.0° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| H5 | C13 | C12 | H8 | 0.2° | 0.3° |
| H6 | C15 | C16 | H9 | 0.3° | 0.2° |
| H7 | C1 | C2 | H13 | 0.1° | 0.0° |
| H10 | C18 | H11 | H12 | 120.0° | 120.0° |
| H13 | C2 | C3 | H14 | 0.1° | 0.3° |
