X4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | N26 | sing | 1.42Å | 1.40Å | |
| N26 | C25 | sing | 1.35Å | 1.45Å | |
| O28 | C25 | doub | 1.21Å | 1.20Å | |
| C25 | C11 | sing | 1.51Å | 1.50Å | |
| N15 | C14 | sing | 1.46Å | 1.52Å | |
| N15 | C16 | sing | 1.40Å | 1.48Å | |
| C14 | C13 | sing | 1.51Å | 1.58Å | |
| N12 | C13 | sing | 1.35Å | 1.47Å | |
| N12 | C11 | sing | 1.46Å | 1.45Å | |
| C13 | O24 | doub | 1.21Å | 1.16Å | |
| C11 | C08 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| F19 | C18 | sing | 1.35Å | 1.34Å | |
| C18 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | doub | 1.39Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.36Å | |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.35Å | |
| C02 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | F31 | sing | 1.35Å | 1.39Å | |
| C32 | F33 | sing | 1.35Å | 1.38Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N26 | H15 | sing | 0.97Å | 1.00Å | |
| O27 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | N26 | C25 | 116.1° | 120.0° |
| O27 | N26 | H15 | 121.9° | 120.0° |
| N26 | O27 | H16 | 109.5° | 114.0° |
| N26 | C25 | O28 | 123.6° | 120.0° |
| N26 | C25 | C11 | 113.8° | 120.0° |
| C25 | N26 | H15 | 122.0° | 120.0° |
| O28 | C25 | C11 | 122.6° | 120.0° |
| C25 | C11 | N12 | 113.2° | 109.5° |
| C25 | C11 | C08 | 115.5° | 109.5° |
| C25 | C11 | H9 | 104.6° | 109.4° |
| C14 | N15 | C16 | 118.4° | 120.0° |
| N15 | C14 | C13 | 107.6° | 109.4° |
| N15 | C14 | H10 | 109.9° | 109.5° |
| N15 | C14 | H11 | 109.9° | 109.5° |
| C14 | N15 | H14 | 107.2° | 120.1° |
| N15 | C16 | C17 | 118.2° | 120.1° |
| N15 | C16 | C23 | 121.8° | 120.0° |
| C16 | N15 | H14 | 107.2° | 120.0° |
| C14 | C13 | N12 | 117.2° | 120.0° |
| C14 | C13 | O24 | 121.3° | 120.0° |
| C13 | C14 | H10 | 109.9° | 109.4° |
| C13 | C14 | H11 | 109.9° | 109.4° |
| C13 | N12 | C11 | 118.7° | 120.0° |
| N12 | C13 | O24 | 121.5° | 120.0° |
| C13 | N12 | H2 | 120.7° | 120.0° |
| N12 | C11 | C08 | 112.7° | 109.5° |
| C11 | N12 | H2 | 120.6° | 120.0° |
| N12 | C11 | H9 | 105.1° | 109.5° |
| C11 | C08 | C09 | 120.5° | 119.9° |
| C11 | C08 | C07 | 117.8° | 119.8° |
| C08 | C11 | H9 | 104.4° | 109.4° |
| C16 | C17 | C18 | 118.6° | 120.0° |
| C17 | C16 | C23 | 120.0° | 119.9° |
| C16 | C17 | H3 | 120.7° | 120.0° |
| C17 | C18 | F19 | 118.9° | 120.0° |
| C17 | C18 | C20 | 122.3° | 120.0° |
| C18 | C17 | H3 | 120.7° | 120.0° |
| C16 | C23 | C21 | 119.9° | 119.9° |
| C16 | C23 | H12 | 120.0° | 120.1° |
| C09 | C08 | C07 | 121.6° | 120.3° |
| C08 | C09 | C10 | 119.2° | 120.1° |
| C08 | C09 | H8 | 120.4° | 119.9° |
| C08 | C07 | C06 | 119.2° | 120.1° |
| C08 | C07 | H7 | 120.4° | 120.0° |
| C09 | C10 | C05 | 118.9° | 119.9° |
| C09 | C10 | H1 | 120.5° | 120.1° |
| C10 | C09 | H8 | 120.4° | 119.9° |
| F19 | C18 | C20 | 118.8° | 120.0° |
| C18 | C20 | C21 | 119.2° | 120.1° |
| C18 | C20 | H4 | 120.4° | 120.0° |
| C23 | C21 | C20 | 120.0° | 120.1° |
| C23 | C21 | F22 | 122.0° | 120.0° |
| C21 | C23 | H12 | 120.0° | 120.0° |
| C07 | C06 | C05 | 119.0° | 119.9° |
| C07 | C06 | H6 | 120.5° | 120.1° |
| C06 | C07 | H7 | 120.4° | 119.9° |
| C10 | C05 | C06 | 121.9° | 119.7° |
| C10 | C05 | C04 | 120.0° | 120.1° |
| C05 | C10 | H1 | 120.5° | 120.1° |
| C20 | C21 | F22 | 118.0° | 120.0° |
| C21 | C20 | H4 | 120.4° | 119.9° |
| C06 | C05 | C04 | 117.8° | 120.2° |
| C05 | C06 | H6 | 120.5° | 120.0° |
| C05 | C04 | C03 | 125.3° | 120.1° |
| C05 | C04 | C29 | 113.2° | 120.1° |
| C03 | C04 | C29 | 121.4° | 119.8° |
| C04 | C03 | C02 | 116.8° | 119.9° |
| C04 | C03 | H5 | 121.6° | 120.0° |
| C04 | C29 | C30 | 120.5° | 119.9° |
| C04 | C29 | H13 | 119.8° | 120.1° |
| C03 | C02 | F01 | 118.9° | 119.9° |
| C03 | C02 | C32 | 122.2° | 120.1° |
| C02 | C03 | H5 | 121.6° | 120.0° |
| C29 | C30 | C32 | 118.2° | 120.1° |
| C29 | C30 | F31 | 123.0° | 119.9° |
| C30 | C29 | H13 | 119.7° | 120.0° |
| F01 | C02 | C32 | 118.9° | 120.0° |
| C02 | C32 | C30 | 121.0° | 120.1° |
| C02 | C32 | F33 | 121.4° | 119.9° |
| C32 | C30 | F31 | 118.8° | 120.0° |
| C30 | C32 | F33 | 117.7° | 119.9° |
| H10 | C14 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | N26 | C25 | H15 | 180.0° | 180.0° |
| O27 | N26 | C25 | O28 | 2.7° | 0.0° |
| O27 | N26 | C25 | C11 | 179.7° | 180.0° |
| N26 | C25 | O28 | C11 | 177.4° | 180.0° |
| N26 | C25 | C11 | N12 | 126.8° | 180.0° |
| N26 | C25 | C11 | C08 | 101.2° | 60.0° |
| N26 | C25 | C11 | H9 | 13.0° | 60.0° |
| C25 | N26 | O27 | H16 | 1.2° | 180.0° |
| O28 | C25 | C11 | N12 | 50.8° | 0.0° |
| O28 | C25 | C11 | C08 | 81.2° | 120.1° |
| O28 | C25 | C11 | H9 | 164.6° | 120.0° |
| O28 | C25 | N26 | H15 | 177.3° | 180.0° |
| C25 | C11 | N12 | C13 | 126.0° | 85.0° |
| C25 | C11 | N12 | C08 | 133.4° | 120.0° |
| C25 | C11 | N12 | H9 | 113.5° | 120.0° |
| C25 | C11 | C08 | H9 | 114.2° | 119.9° |
| C25 | C11 | C08 | C09 | 65.0° | 100.0° |
| C25 | C11 | C08 | C07 | 116.3° | 79.5° |
| C25 | C11 | N12 | H2 | 54.1° | 95.0° |
| C11 | C25 | N26 | H15 | 0.3° | 0.0° |
| C14 | N15 | C16 | H14 | 121.3° | 180.0° |
| N15 | C14 | C13 | H10 | 119.7° | 120.0° |
| N15 | C14 | C13 | H11 | 119.7° | 120.0° |
| N15 | C14 | C13 | N12 | 2.6° | 180.0° |
| N15 | C14 | C13 | O24 | 179.8° | 0.0° |
| C14 | N15 | C16 | C17 | 154.9° | 180.0° |
| C14 | N15 | C16 | C23 | 23.4° | 0.1° |
| N15 | C14 | H10 | H11 | 120.9° | 120.1° |
| C16 | N15 | C14 | C13 | 90.9° | 180.0° |
| N15 | C16 | C17 | C23 | 178.4° | 179.9° |
| N15 | C16 | C17 | C18 | 179.8° | 180.0° |
| N15 | C16 | C23 | C21 | 179.9° | 180.0° |
| N15 | C16 | C17 | H3 | 0.2° | 0.4° |
| C16 | N15 | C14 | H10 | 28.8° | 60.1° |
| C16 | N15 | C14 | H11 | 149.4° | 60.0° |
| N15 | C16 | C23 | H12 | 0.1° | 0.1° |
| C14 | C13 | N12 | O24 | 177.6° | 180.0° |
| C14 | C13 | N12 | C11 | 179.0° | 180.0° |
| C14 | C13 | N12 | H2 | 1.0° | 0.0° |
| C13 | C14 | H10 | H11 | 120.8° | 119.9° |
| C13 | C14 | N15 | H14 | 30.4° | 0.0° |
| C13 | N12 | C11 | H2 | 180.0° | 180.0° |
| C13 | N12 | C11 | C08 | 100.7° | 155.0° |
| C13 | N12 | C11 | H9 | 12.5° | 35.0° |
| N12 | C13 | C14 | H10 | 122.3° | 60.0° |
| N12 | C13 | C14 | H11 | 117.1° | 60.0° |
| C11 | N12 | C13 | O24 | 1.3° | 0.0° |
| N12 | C11 | C08 | H9 | 113.5° | 120.0° |
| N12 | C11 | C08 | C09 | 162.7° | 139.9° |
| N12 | C11 | C08 | C07 | 16.0° | 40.5° |
| O24 | C13 | N12 | H2 | 178.7° | 180.0° |
| O24 | C13 | C14 | H10 | 60.1° | 120.0° |
| O24 | C13 | C14 | H11 | 60.5° | 120.0° |
| C11 | C08 | C09 | C07 | 178.6° | 179.5° |
| C11 | C08 | C09 | C10 | 177.2° | 180.0° |
| C11 | C08 | C07 | C06 | 176.8° | 179.8° |
| C08 | C11 | N12 | H2 | 79.3° | 25.0° |
| C11 | C08 | C07 | H7 | 3.2° | 0.3° |
| C11 | C08 | C09 | H8 | 2.8° | 0.4° |
| C16 | C17 | C18 | H3 | 180.0° | 179.6° |
| C16 | C17 | C18 | F19 | 179.1° | 180.0° |
| C16 | C17 | C18 | C20 | 1.2° | 0.1° |
| C17 | C16 | C23 | C21 | 1.7° | 0.0° |
| C17 | C16 | C23 | H12 | 178.3° | 180.0° |
| C17 | C16 | N15 | H14 | 83.8° | 0.1° |
| C18 | C17 | C16 | C23 | 1.4° | 0.1° |
| C17 | C18 | F19 | C20 | 177.9° | 179.9° |
| C17 | C18 | C20 | C21 | 1.3° | 0.1° |
| C17 | C18 | C20 | H4 | 178.7° | 180.0° |
| C16 | C23 | C21 | H12 | 180.0° | 180.0° |
| C16 | C23 | C21 | C20 | 1.8° | 0.0° |
| C16 | C23 | C21 | F22 | 179.2° | 180.0° |
| C23 | C16 | C17 | H3 | 178.6° | 179.7° |
| C23 | C16 | N15 | H14 | 97.8° | 180.0° |
| C08 | C09 | C10 | H8 | 180.0° | 179.6° |
| C09 | C08 | C07 | C06 | 1.9° | 0.2° |
| C08 | C09 | C10 | C05 | 2.0° | 0.5° |
| C08 | C09 | C10 | H1 | 178.0° | 179.8° |
| C09 | C08 | C07 | H7 | 178.1° | 179.8° |
| C09 | C08 | C11 | H9 | 49.2° | 19.9° |
| C07 | C08 | C09 | C10 | 1.5° | 0.5° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 2.7° | 0.0° |
| C08 | C07 | C06 | H6 | 177.3° | 180.0° |
| C07 | C08 | C09 | H8 | 178.5° | 179.9° |
| C07 | C08 | C11 | H9 | 129.5° | 160.5° |
| C09 | C10 | C05 | H1 | 180.0° | 179.7° |
| C09 | C10 | C05 | C06 | 3.0° | 0.3° |
| C09 | C10 | C05 | C04 | 176.3° | 179.7° |
| F19 | C18 | C20 | C21 | 179.1° | 180.0° |
| F19 | C18 | C17 | H3 | 0.9° | 0.3° |
| F19 | C18 | C20 | H4 | 0.8° | 0.1° |
| C18 | C20 | C21 | C23 | 1.5° | 0.0° |
| C18 | C20 | C21 | H4 | 180.0° | 180.0° |
| C18 | C20 | C21 | F22 | 179.4° | 180.0° |
| C20 | C18 | C17 | H3 | 178.8° | 179.7° |
| C23 | C21 | C20 | F22 | 179.1° | 180.0° |
| C23 | C21 | C20 | H4 | 178.5° | 180.0° |
| C07 | C06 | C05 | C10 | 3.3° | 0.0° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 176.8° | 179.9° |
| C10 | C05 | C06 | C04 | 173.5° | 179.9° |
| C10 | C05 | C04 | C03 | 124.1° | 180.0° |
| C10 | C05 | C04 | C29 | 59.8° | 0.0° |
| C10 | C05 | C06 | H6 | 176.7° | 180.0° |
| C05 | C10 | C09 | H8 | 178.0° | 179.9° |
| C20 | C21 | C23 | H12 | 178.2° | 180.0° |
| F22 | C21 | C20 | H4 | 0.6° | 0.0° |
| F22 | C21 | C23 | H12 | 0.8° | 0.0° |
| C06 | C05 | C04 | C03 | 62.2° | 0.1° |
| C06 | C05 | C04 | C29 | 113.8° | 179.9° |
| C06 | C05 | C10 | H1 | 177.1° | 179.9° |
| C05 | C06 | C07 | H7 | 177.3° | 179.9° |
| C05 | C04 | C03 | C29 | 175.7° | 180.0° |
| C05 | C04 | C03 | C02 | 177.9° | 180.0° |
| C05 | C04 | C29 | C30 | 178.6° | 180.0° |
| C04 | C05 | C10 | H1 | 3.7° | 0.0° |
| C05 | C04 | C03 | H5 | 2.1° | 0.1° |
| C04 | C05 | C06 | H6 | 3.2° | 0.1° |
| C05 | C04 | C29 | H13 | 1.4° | 0.0° |
| C04 | C03 | C02 | H5 | 180.0° | 179.9° |
| C03 | C04 | C29 | C30 | 2.4° | 0.0° |
| C04 | C03 | C02 | F01 | 178.7° | 179.9° |
| C04 | C03 | C02 | C32 | 1.5° | 0.2° |
| C03 | C04 | C29 | H13 | 177.7° | 179.9° |
| C29 | C04 | C03 | C02 | 2.2° | 0.0° |
| C04 | C29 | C30 | H13 | 180.0° | 180.0° |
| C04 | C29 | C30 | C32 | 1.7° | 0.3° |
| C04 | C29 | C30 | F31 | 179.9° | 180.0° |
| C29 | C04 | C03 | H5 | 177.8° | 180.0° |
| C03 | C02 | F01 | C32 | 179.8° | 179.7° |
| C03 | C02 | C32 | C30 | 1.0° | 0.6° |
| C03 | C02 | C32 | F33 | 179.6° | 179.8° |
| C29 | C30 | C32 | C02 | 1.1° | 0.6° |
| C29 | C30 | C32 | F31 | 178.5° | 179.7° |
| C29 | C30 | C32 | F33 | 179.5° | 179.8° |
| F01 | C02 | C32 | C30 | 179.2° | 179.8° |
| F01 | C02 | C32 | F33 | 0.2° | 0.1° |
| F01 | C02 | C03 | H5 | 1.3° | 0.0° |
| C02 | C32 | C30 | F33 | 179.4° | 179.7° |
| C02 | C32 | C30 | F31 | 179.6° | 179.7° |
| C32 | C02 | C03 | H5 | 178.5° | 179.7° |
| C32 | C30 | C29 | H13 | 178.3° | 179.8° |
| F31 | C30 | C32 | F33 | 1.0° | 0.0° |
| F31 | C30 | C29 | H13 | 0.1° | 0.0° |
| H1 | C10 | C09 | H8 | 2.0° | 0.3° |
| H2 | N12 | C11 | H9 | 167.6° | 145.0° |
| H6 | C06 | C07 | H7 | 2.7° | 0.0° |
| H10 | C14 | N15 | H14 | 150.1° | 120.0° |
| H11 | C14 | N15 | H14 | 89.3° | 120.0° |
| H15 | N26 | O27 | H16 | 178.8° | 0.0° |
