IB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C15 | sing | 1.53Å | 1.53Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.76Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.49Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | N3 | sing | 1.40Å | 1.40Å | |
| C3 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C12 | sing | 1.47Å | 1.48Å | |
| N4 | C9 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C11 | C10 | sing | 1.55Å | 1.59Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C15 | C14 | 110.1° | 109.5° |
| C18 | C15 | C17 | 109.2° | 109.5° |
| C18 | C15 | C16 | 108.5° | 109.5° |
| C15 | C18 | H22 | 109.5° | 109.5° |
| C15 | C18 | H23 | 109.5° | 109.5° |
| C15 | C18 | H24 | 109.4° | 109.5° |
| O2 | S1 | O1 | 120.0° | 123.1° |
| O2 | S1 | C6 | 108.0° | 106.4° |
| O2 | S1 | N4 | 106.9° | 106.4° |
| O1 | S1 | C6 | 108.4° | 106.4° |
| O1 | S1 | N4 | 107.1° | 106.4° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C5 | C4 | C3 | 120.7° | 119.9° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C4 | H8 | 119.7° | 120.0° |
| C5 | C6 | S1 | 119.7° | 119.8° |
| C5 | C6 | C7 | 120.7° | 120.3° |
| C6 | C5 | H6 | 120.3° | 119.9° |
| C4 | C3 | C2 | 124.6° | 120.1° |
| C4 | C3 | C8 | 118.9° | 119.8° |
| C3 | C4 | H8 | 119.6° | 120.1° |
| O3 | C2 | C3 | 120.6° | 120.0° |
| O3 | C2 | N3 | 122.5° | 119.9° |
| C14 | C15 | C17 | 111.0° | 109.5° |
| C14 | C15 | C16 | 109.4° | 109.5° |
| C15 | C14 | C13 | 130.6° | 126.1° |
| C15 | C14 | N1 | 123.1° | 126.0° |
| C17 | C15 | C16 | 108.6° | 109.5° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| C15 | C17 | H20 | 109.5° | 109.4° |
| C15 | C17 | H21 | 109.5° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.4° | 109.5° |
| C13 | C14 | N1 | 106.3° | 107.9° |
| C14 | C13 | C1 | 105.0° | 107.9° |
| C14 | C13 | H15 | 127.5° | 126.1° |
| C14 | N1 | N2 | 113.2° | 108.1° |
| C14 | N1 | H1 | 123.4° | 126.0° |
| S1 | C6 | C7 | 119.4° | 119.9° |
| C6 | S1 | N4 | 105.5° | 107.2° |
| C6 | C7 | C8 | 119.4° | 120.2° |
| C6 | C7 | H2 | 120.3° | 119.9° |
| C13 | C1 | N2 | 112.2° | 108.1° |
| C13 | C1 | N3 | 129.4° | 125.9° |
| C1 | C13 | H15 | 127.5° | 126.1° |
| S1 | N4 | C12 | 121.2° | 125.6° |
| S1 | N4 | C9 | 121.1° | 125.7° |
| N1 | N2 | C1 | 103.3° | 108.1° |
| N2 | N1 | H1 | 123.4° | 125.9° |
| C3 | C2 | N3 | 116.9° | 120.0° |
| C2 | C3 | C8 | 116.3° | 120.1° |
| C2 | N3 | C1 | 125.3° | 120.1° |
| C2 | N3 | H7 | 117.3° | 120.0° |
| N2 | C1 | N3 | 118.4° | 126.0° |
| C1 | N3 | H7 | 117.3° | 120.0° |
| C3 | C8 | C7 | 120.9° | 119.8° |
| C3 | C8 | H3 | 119.5° | 120.1° |
| C8 | C7 | H2 | 120.3° | 119.9° |
| C7 | C8 | H3 | 119.6° | 120.1° |
| C12 | N4 | C9 | 111.3° | 108.7° |
| N4 | C12 | C11 | 102.5° | 107.3° |
| N4 | C12 | H13 | 111.2° | 109.9° |
| N4 | C12 | H14 | 111.2° | 109.9° |
| N4 | C9 | C10 | 102.9° | 104.9° |
| N4 | C9 | H4 | 111.1° | 110.3° |
| N4 | C9 | H5 | 111.1° | 110.4° |
| C12 | C11 | C10 | 106.4° | 103.0° |
| C12 | C11 | H11 | 110.2° | 110.7° |
| C12 | C11 | H12 | 110.2° | 110.9° |
| C11 | C12 | H13 | 111.2° | 109.8° |
| C11 | C12 | H14 | 111.2° | 109.9° |
| C9 | C10 | C11 | 106.1° | 101.5° |
| C10 | C9 | H4 | 111.1° | 110.4° |
| C10 | C9 | H5 | 111.1° | 110.4° |
| C9 | C10 | H9 | 110.3° | 111.0° |
| C9 | C10 | H10 | 110.3° | 111.0° |
| C11 | C10 | H9 | 110.3° | 111.0° |
| C11 | C10 | H10 | 110.3° | 111.1° |
| C10 | C11 | H11 | 110.3° | 110.7° |
| C10 | C11 | H12 | 110.2° | 110.7° |
| H4 | C9 | H5 | 109.5° | 110.3° |
| H9 | C10 | H10 | 109.4° | 110.9° |
| H11 | C11 | H12 | 109.5° | 110.6° |
| H13 | C12 | H14 | 109.5° | 110.0° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H21 | 109.4° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.4° |
| H22 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C15 | C14 | C17 | 121.0° | 120.0° |
| C18 | C15 | C14 | C16 | 119.1° | 120.0° |
| C18 | C15 | C17 | C16 | 118.1° | 120.0° |
| C18 | C15 | C14 | C13 | 88.7° | 180.0° |
| C18 | C15 | C14 | N1 | 93.1° | 0.4° |
| C18 | C15 | C16 | H16 | 180.0° | 180.0° |
| C18 | C15 | C16 | H17 | 60.0° | 60.0° |
| C18 | C15 | C16 | H18 | 60.0° | 60.0° |
| C18 | C15 | C17 | H19 | 180.0° | 60.0° |
| C18 | C15 | C17 | H20 | 60.0° | 60.1° |
| C18 | C15 | C17 | H21 | 60.0° | 180.0° |
| C15 | C18 | H22 | H23 | 120.0° | 120.0° |
| C15 | C18 | H22 | H24 | 120.0° | 120.1° |
| C15 | C18 | H23 | H24 | 120.0° | 120.0° |
| O2 | S1 | O1 | C6 | 124.7° | 123.0° |
| O2 | S1 | O1 | N4 | 121.8° | 122.9° |
| O2 | S1 | C6 | C5 | 21.2° | 23.5° |
| O2 | S1 | C6 | N4 | 114.0° | 113.5° |
| O2 | S1 | C6 | C7 | 163.3° | 156.5° |
| O2 | S1 | N4 | C12 | 7.3° | 156.5° |
| O2 | S1 | N4 | C9 | 156.6° | 23.5° |
| O1 | S1 | C6 | C5 | 152.7° | 156.5° |
| O1 | S1 | C6 | N4 | 114.4° | 113.6° |
| O1 | S1 | C6 | C7 | 31.8° | 23.6° |
| O1 | S1 | N4 | C12 | 122.5° | 23.6° |
| O1 | S1 | N4 | C9 | 26.8° | 156.4° |
| C4 | C5 | C6 | H6 | 180.0° | 179.3° |
| C5 | C4 | C3 | H8 | 180.0° | 179.4° |
| C4 | C5 | C6 | S1 | 176.3° | 179.6° |
| C4 | C5 | C6 | C7 | 0.8° | 0.5° |
| C5 | C4 | C3 | C2 | 172.8° | 180.0° |
| C5 | C4 | C3 | C8 | 1.5° | 0.4° |
| C6 | C5 | C4 | C3 | 0.2° | 0.7° |
| C5 | C6 | S1 | C7 | 175.5° | 179.9° |
| C5 | C6 | S1 | N4 | 92.8° | 90.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C5 | C6 | C7 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | H8 | 179.8° | 179.9° |
| C4 | C3 | C2 | O3 | 156.6° | 0.0° |
| C4 | C3 | C2 | C8 | 174.4° | 179.6° |
| C4 | C3 | C2 | N3 | 21.6° | 180.0° |
| C4 | C3 | C8 | C7 | 1.8° | 0.1° |
| C4 | C3 | C8 | H3 | 178.2° | 180.0° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| O3 | C2 | C3 | N3 | 178.2° | 180.0° |
| O3 | C2 | N3 | C1 | 1.9° | 0.0° |
| O3 | C2 | C3 | C8 | 17.9° | 179.5° |
| O3 | C2 | N3 | H7 | 178.1° | 180.0° |
| C14 | C15 | C17 | C16 | 120.4° | 120.0° |
| C15 | C14 | C13 | N1 | 178.5° | 179.7° |
| C15 | C14 | C13 | C1 | 177.7° | 180.0° |
| C15 | C14 | N1 | N2 | 177.8° | 180.0° |
| C15 | C14 | N1 | H1 | 2.2° | 0.2° |
| C15 | C14 | C13 | H15 | 2.3° | 0.2° |
| C14 | C15 | C16 | H16 | 59.9° | 60.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C14 | C15 | C16 | H18 | 60.2° | 60.0° |
| C14 | C15 | C17 | H19 | 58.5° | 60.0° |
| C14 | C15 | C17 | H20 | 61.5° | 180.0° |
| C14 | C15 | C17 | H21 | 178.5° | 60.0° |
| C14 | C15 | C18 | H22 | 180.0° | 60.1° |
| C14 | C15 | C18 | H23 | 60.0° | 180.0° |
| C14 | C15 | C18 | H24 | 60.0° | 60.0° |
| C17 | C15 | C14 | C13 | 150.3° | 60.0° |
| C17 | C15 | C14 | N1 | 27.9° | 120.4° |
| C17 | C15 | C16 | H16 | 61.4° | 60.0° |
| C17 | C15 | C16 | H17 | 58.6° | 60.0° |
| C17 | C15 | C16 | H18 | 178.5° | 180.0° |
| C15 | C17 | H19 | H20 | 120.0° | 120.0° |
| C15 | C17 | H19 | H21 | 120.0° | 120.0° |
| C15 | C17 | H20 | H21 | 120.0° | 119.9° |
| C17 | C15 | C18 | H22 | 58.0° | 180.0° |
| C17 | C15 | C18 | H23 | 62.0° | 60.1° |
| C17 | C15 | C18 | H24 | 178.0° | 60.0° |
| C16 | C15 | C14 | C13 | 30.4° | 60.0° |
| C16 | C15 | C14 | N1 | 147.8° | 119.6° |
| C15 | C16 | H16 | H17 | 120.0° | 120.1° |
| C15 | C16 | H16 | H18 | 120.0° | 120.0° |
| C15 | C16 | H17 | H18 | 120.0° | 120.0° |
| C16 | C15 | C17 | H19 | 61.9° | 180.0° |
| C16 | C15 | C17 | H20 | 178.1° | 60.0° |
| C16 | C15 | C17 | H21 | 58.1° | 60.0° |
| C16 | C15 | C18 | H22 | 60.3° | 60.0° |
| C16 | C15 | C18 | H23 | 179.7° | 59.9° |
| C16 | C15 | C18 | H24 | 59.7° | 180.0° |
| C14 | C13 | C1 | H15 | 180.0° | 179.9° |
| C13 | C14 | N1 | N2 | 0.8° | 0.3° |
| C14 | C13 | C1 | N2 | 0.6° | 0.2° |
| C14 | C13 | C1 | N3 | 179.6° | 179.7° |
| C13 | C14 | N1 | H1 | 179.2° | 179.9° |
| N1 | C14 | C13 | C1 | 0.8° | 0.3° |
| C14 | N1 | N2 | H1 | 180.0° | 179.8° |
| C14 | N1 | N2 | C1 | 0.5° | 0.2° |
| N1 | C14 | C13 | H15 | 179.2° | 179.8° |
| S1 | C6 | C7 | C8 | 176.0° | 180.0° |
| C6 | S1 | N4 | C12 | 122.2° | 90.0° |
| C6 | S1 | N4 | C9 | 88.6° | 90.0° |
| S1 | C6 | C7 | H2 | 4.0° | 0.2° |
| S1 | C6 | C5 | H6 | 3.7° | 0.2° |
| C7 | C6 | S1 | N4 | 82.7° | 90.0° |
| C6 | C7 | C8 | C3 | 0.8° | 0.2° |
| C6 | C7 | C8 | H2 | 180.0° | 179.8° |
| C6 | C7 | C8 | H3 | 179.2° | 179.8° |
| C7 | C6 | C5 | H6 | 179.1° | 179.8° |
| C13 | C1 | N2 | N1 | 0.1° | 0.0° |
| C13 | C1 | N3 | C2 | 2.5° | 0.1° |
| C13 | C1 | N2 | N3 | 179.2° | 179.9° |
| C13 | C1 | N3 | H7 | 177.6° | 180.0° |
| S1 | N4 | C12 | C9 | 152.0° | 179.9° |
| S1 | N4 | C12 | C11 | 174.9° | 178.9° |
| S1 | N4 | C9 | C10 | 175.1° | 155.8° |
| S1 | N4 | C9 | H4 | 56.1° | 36.9° |
| S1 | N4 | C9 | H5 | 66.0° | 85.3° |
| S1 | N4 | C12 | H13 | 66.2° | 61.7° |
| S1 | N4 | C12 | H14 | 56.0° | 59.5° |
| N1 | N2 | C1 | N3 | 179.2° | 179.9° |
| C3 | C2 | N3 | C1 | 179.9° | 180.0° |
| C2 | C3 | C8 | C7 | 173.0° | 179.5° |
| C2 | C3 | C8 | H3 | 7.1° | 0.4° |
| C3 | C2 | N3 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H8 | 7.2° | 0.7° |
| C2 | N3 | C1 | N2 | 176.5° | 180.0° |
| C2 | N3 | C1 | H7 | 180.0° | 180.0° |
| N3 | C2 | C3 | C8 | 163.9° | 0.5° |
| C1 | N2 | N1 | H1 | 179.5° | 180.0° |
| N2 | C1 | N3 | H7 | 3.4° | 0.1° |
| N2 | C1 | C13 | H15 | 179.4° | 180.0° |
| N3 | C1 | C13 | H15 | 0.4° | 0.1° |
| C3 | C8 | C7 | H3 | 180.0° | 179.9° |
| C3 | C8 | C7 | H2 | 179.2° | 180.0° |
| C8 | C3 | C4 | H8 | 178.5° | 179.8° |
| N4 | C12 | C11 | H13 | 118.9° | 119.4° |
| N4 | C12 | C11 | H14 | 118.9° | 119.4° |
| C12 | N4 | C9 | C10 | 32.9° | 24.1° |
| N4 | C12 | C11 | C10 | 19.1° | 22.2° |
| C12 | N4 | C9 | H4 | 151.8° | 143.0° |
| C12 | N4 | C9 | H5 | 86.1° | 94.8° |
| N4 | C12 | C11 | H11 | 138.6° | 140.6° |
| N4 | C12 | C11 | H12 | 100.5° | 96.2° |
| N4 | C12 | H13 | H14 | 123.2° | 121.1° |
| C9 | N4 | C12 | C11 | 33.1° | 1.0° |
| N4 | C9 | C10 | H4 | 119.0° | 118.8° |
| N4 | C9 | C10 | H5 | 118.9° | 119.0° |
| N4 | C9 | C10 | C11 | 18.3° | 37.0° |
| N4 | C9 | H4 | H5 | 123.0° | 122.3° |
| N4 | C9 | C10 | H9 | 101.2° | 81.0° |
| N4 | C9 | C10 | H10 | 137.8° | 155.1° |
| C9 | N4 | C12 | H13 | 85.8° | 118.3° |
| C9 | N4 | C12 | H14 | 152.0° | 120.4° |
| C12 | C11 | C10 | C9 | 0.5° | 35.5° |
| C12 | C11 | C10 | H11 | 119.5° | 118.4° |
| C12 | C11 | C10 | H12 | 119.5° | 118.6° |
| C12 | C11 | C10 | H9 | 120.0° | 82.5° |
| C12 | C11 | C10 | H10 | 119.0° | 153.6° |
| C12 | C11 | H11 | H12 | 121.4° | 123.3° |
| C11 | C12 | H13 | H14 | 123.2° | 121.1° |
| C9 | C10 | C11 | H9 | 119.5° | 118.0° |
| C9 | C10 | C11 | H10 | 119.5° | 118.1° |
| C10 | C9 | H4 | H5 | 123.1° | 122.3° |
| C9 | C10 | H9 | H10 | 121.5° | 123.9° |
| C9 | C10 | C11 | H11 | 120.0° | 153.9° |
| C9 | C10 | C11 | H12 | 119.0° | 83.1° |
| C11 | C10 | C9 | H4 | 137.3° | 155.8° |
| C11 | C10 | C9 | H5 | 100.6° | 82.0° |
| C11 | C10 | H9 | H10 | 121.5° | 124.0° |
| C10 | C11 | H11 | H12 | 121.4° | 123.1° |
| C10 | C11 | C12 | H13 | 99.8° | 141.6° |
| C10 | C11 | C12 | H14 | 137.9° | 97.2° |
| H2 | C7 | C8 | H3 | 0.8° | 0.1° |
| H4 | C9 | C10 | H9 | 17.8° | 37.8° |
| H4 | C9 | C10 | H10 | 103.3° | 86.0° |
| H5 | C9 | C10 | H9 | 139.9° | 160.0° |
| H5 | C9 | C10 | H10 | 18.8° | 36.2° |
| H6 | C5 | C4 | H8 | 0.2° | 0.6° |
| H9 | C10 | C11 | H11 | 120.5° | 35.9° |
| H9 | C10 | C11 | H12 | 0.5° | 158.9° |
| H10 | C10 | C11 | H11 | 0.5° | 88.0° |
| H10 | C10 | C11 | H12 | 121.5° | 35.0° |
| H11 | C11 | C12 | H13 | 19.7° | 100.0° |
| H11 | C11 | C12 | H14 | 102.5° | 21.2° |
| H12 | C11 | C12 | H13 | 140.7° | 23.2° |
| H12 | C11 | C12 | H14 | 18.4° | 144.4° |
| H16 | C16 | H17 | H18 | 120.0° | 119.9° |
| H19 | C17 | H20 | H21 | 120.0° | 120.0° |
| H22 | C18 | H23 | H24 | 120.0° | 120.0° |
