IU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C14 | sing | 1.43Å | 1.43Å | |
| O2 | C13 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C11 | sing | 1.39Å | 1.37Å | |
| C11 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.39Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O2 | C13 | 111.8° | 113.7° |
| O2 | C14 | C15 | 112.3° | 109.3° |
| O2 | C14 | H9 | 108.8° | 109.5° |
| O2 | C14 | H10 | 108.7° | 109.5° |
| O2 | C13 | C12 | 113.0° | 109.3° |
| O2 | C13 | H7 | 108.6° | 109.5° |
| O2 | C13 | H8 | 108.6° | 109.5° |
| C14 | C15 | N3 | 108.6° | 109.3° |
| C15 | C14 | H9 | 108.8° | 109.5° |
| C15 | C14 | H10 | 108.8° | 109.5° |
| C14 | C15 | H11 | 109.7° | 109.5° |
| C14 | C15 | H12 | 109.7° | 109.5° |
| C13 | C12 | N3 | 110.4° | 109.3° |
| C13 | C12 | H5 | 109.3° | 109.5° |
| C13 | C12 | H6 | 109.3° | 109.6° |
| C12 | C13 | H7 | 108.6° | 109.5° |
| C12 | C13 | H8 | 108.6° | 109.5° |
| C15 | N3 | C12 | 113.7° | 110.7° |
| C15 | N3 | C11 | 123.8° | 111.0° |
| N3 | C15 | H11 | 109.7° | 109.5° |
| N3 | C15 | H12 | 109.7° | 109.5° |
| C12 | N3 | C11 | 122.5° | 111.0° |
| N3 | C12 | H5 | 109.2° | 109.4° |
| N3 | C12 | H6 | 109.2° | 109.6° |
| N3 | C11 | N2 | 123.2° | 125.2° |
| N3 | C11 | S1 | 122.7° | 125.3° |
| N2 | C11 | S1 | 114.1° | 109.5° |
| C11 | N2 | C9 | 111.4° | 116.8° |
| C11 | S1 | C10 | 89.2° | 90.1° |
| N2 | C9 | C10 | 114.0° | 115.3° |
| N2 | C9 | C6 | 118.8° | 122.4° |
| S1 | C10 | C9 | 111.3° | 108.3° |
| S1 | C10 | H4 | 124.3° | 125.8° |
| C10 | C9 | C6 | 127.2° | 122.4° |
| C9 | C10 | H4 | 124.4° | 125.9° |
| C9 | C6 | C5 | 119.2° | 120.1° |
| C9 | C6 | C7 | 122.3° | 120.1° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C5 | C6 | C7 | 118.5° | 119.8° |
| C6 | C5 | H14 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C5 | C4 | H13 | 119.9° | 119.9° |
| C4 | C5 | H14 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H15 | 119.7° | 119.9° |
| C4 | C3 | C8 | 119.2° | 120.2° |
| C4 | C3 | N1 | 116.3° | 120.0° |
| C3 | C4 | H13 | 119.9° | 120.0° |
| C7 | C8 | C3 | 120.3° | 120.0° |
| C8 | C7 | H15 | 119.7° | 120.1° |
| C7 | C8 | H16 | 119.9° | 120.0° |
| C8 | C3 | N1 | 124.5° | 119.9° |
| C3 | C8 | H16 | 119.9° | 120.0° |
| C3 | N1 | C2 | 129.9° | 120.0° |
| C3 | N1 | H17 | 115.1° | 120.0° |
| N1 | C2 | O1 | 123.3° | 120.0° |
| N1 | C2 | C1 | 114.9° | 120.0° |
| C2 | N1 | H17 | 115.0° | 120.0° |
| O1 | C2 | C1 | 121.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.4° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C14 | C15 | H9 | 120.5° | 119.9° |
| O2 | C14 | C15 | H10 | 120.4° | 120.0° |
| C14 | O2 | C13 | C12 | 12.6° | 58.7° |
| O2 | C14 | C15 | N3 | 63.4° | 56.9° |
| C14 | O2 | C13 | H7 | 133.2° | 178.6° |
| C14 | O2 | C13 | H8 | 107.9° | 61.3° |
| O2 | C14 | H9 | H10 | 118.7° | 120.1° |
| O2 | C14 | C15 | H11 | 56.5° | 63.1° |
| O2 | C14 | C15 | H12 | 176.8° | 176.8° |
| C13 | O2 | C14 | C15 | 47.4° | 58.6° |
| O2 | C13 | C12 | H7 | 120.5° | 119.9° |
| O2 | C13 | C12 | H8 | 120.5° | 120.0° |
| O2 | C13 | C12 | N3 | 58.4° | 56.9° |
| O2 | C13 | C12 | H5 | 61.7° | 176.8° |
| O2 | C13 | C12 | H6 | 178.5° | 63.2° |
| O2 | C13 | H7 | H8 | 118.4° | 120.1° |
| C13 | O2 | C14 | H9 | 167.8° | 61.3° |
| C13 | O2 | C14 | H10 | 73.1° | 178.6° |
| C14 | C15 | N3 | H11 | 119.9° | 119.9° |
| C14 | C15 | N3 | H12 | 119.9° | 119.9° |
| C14 | C15 | N3 | C12 | 15.3° | 58.6° |
| C14 | C15 | N3 | C11 | 163.7° | 177.6° |
| C15 | C14 | H9 | H10 | 118.7° | 120.1° |
| C14 | C15 | H11 | H12 | 120.4° | 120.1° |
| C13 | C12 | N3 | C15 | 40.8° | 58.7° |
| C13 | C12 | N3 | H5 | 120.1° | 119.9° |
| C13 | C12 | N3 | H6 | 120.2° | 120.1° |
| C13 | C12 | N3 | C11 | 140.1° | 177.6° |
| C13 | C12 | H5 | H6 | 119.6° | 120.1° |
| C12 | C13 | H7 | H8 | 118.4° | 120.1° |
| C15 | N3 | C12 | C11 | 179.1° | 123.7° |
| C15 | N3 | C11 | N2 | 174.9° | 56.4° |
| C15 | N3 | C11 | S1 | 4.3° | 123.3° |
| C15 | N3 | C12 | H5 | 79.3° | 178.6° |
| C15 | N3 | C12 | H6 | 161.0° | 61.4° |
| N3 | C15 | C14 | H9 | 176.2° | 63.1° |
| N3 | C15 | C14 | H10 | 57.1° | 176.8° |
| N3 | C15 | H11 | H12 | 120.4° | 120.1° |
| C12 | N3 | C11 | N2 | 4.1° | 180.0° |
| C12 | N3 | C11 | S1 | 176.7° | 0.2° |
| N3 | C12 | H5 | H6 | 119.6° | 120.1° |
| N3 | C12 | C13 | H7 | 178.9° | 176.8° |
| N3 | C12 | C13 | H8 | 62.2° | 63.1° |
| C12 | N3 | C15 | H11 | 104.6° | 61.3° |
| C12 | N3 | C15 | H12 | 135.2° | 178.5° |
| N3 | C11 | N2 | S1 | 179.3° | 179.8° |
| N3 | C11 | N2 | C9 | 179.2° | 180.0° |
| N3 | C11 | S1 | C10 | 179.7° | 179.9° |
| C11 | N3 | C12 | H5 | 99.7° | 57.7° |
| C11 | N3 | C12 | H6 | 20.0° | 62.3° |
| C11 | N3 | C15 | H11 | 76.4° | 62.5° |
| C11 | N3 | C15 | H12 | 43.9° | 57.7° |
| N2 | C11 | S1 | C10 | 1.0° | 0.3° |
| C11 | N2 | C9 | C10 | 1.5° | 0.0° |
| C11 | N2 | C9 | C6 | 177.4° | 180.0° |
| S1 | C11 | N2 | C9 | 0.1° | 0.3° |
| C11 | S1 | C10 | C9 | 1.9° | 0.3° |
| C11 | S1 | C10 | H4 | 178.1° | 179.9° |
| N2 | C9 | C10 | S1 | 2.3° | 0.2° |
| N2 | C9 | C10 | C6 | 178.8° | 180.0° |
| N2 | C9 | C6 | C5 | 5.3° | 175.0° |
| N2 | C9 | C6 | C7 | 172.6° | 5.0° |
| N2 | C9 | C10 | H4 | 177.7° | 180.0° |
| S1 | C10 | C9 | H4 | 180.0° | 179.8° |
| S1 | C10 | C9 | C6 | 176.5° | 179.8° |
| C10 | C9 | C6 | C5 | 175.9° | 5.0° |
| C10 | C9 | C6 | C7 | 6.2° | 175.0° |
| C9 | C6 | C5 | C7 | 177.9° | 180.0° |
| C9 | C6 | C5 | C4 | 178.8° | 180.0° |
| C9 | C6 | C7 | C8 | 178.9° | 179.9° |
| C6 | C9 | C10 | H4 | 3.5° | 0.0° |
| C9 | C6 | C5 | H14 | 1.2° | 0.0° |
| C9 | C6 | C7 | H15 | 1.1° | 0.0° |
| C6 | C5 | C4 | H14 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C4 | H13 | 179.5° | 180.0° |
| C5 | C6 | C7 | H15 | 179.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | C3 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.0° |
| C5 | C4 | C3 | N1 | 179.1° | 179.7° |
| C6 | C7 | C8 | H15 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.7° | 0.1° |
| C7 | C6 | C5 | H14 | 179.1° | 180.0° |
| C6 | C7 | C8 | H16 | 179.3° | 179.7° |
| C4 | C3 | C8 | C7 | 0.3° | 0.1° |
| C4 | C3 | C8 | N1 | 178.9° | 179.8° |
| C4 | C3 | N1 | C2 | 177.0° | 35.3° |
| C3 | C4 | C5 | H14 | 179.5° | 180.0° |
| C4 | C3 | C8 | H16 | 179.7° | 179.7° |
| C4 | C3 | N1 | H17 | 3.0° | 144.7° |
| C7 | C8 | C3 | H16 | 180.0° | 179.7° |
| C7 | C8 | C3 | N1 | 179.2° | 179.7° |
| C8 | C3 | N1 | C2 | 4.1° | 144.9° |
| C8 | C3 | C4 | H13 | 179.8° | 180.0° |
| C3 | C8 | C7 | H15 | 179.3° | 180.0° |
| C8 | C3 | N1 | H17 | 175.9° | 35.1° |
| C3 | N1 | C2 | H17 | 180.0° | 180.0° |
| C3 | N1 | C2 | O1 | 11.3° | 4.6° |
| C3 | N1 | C2 | C1 | 169.7° | 175.4° |
| N1 | C3 | C4 | H13 | 0.9° | 0.3° |
| N1 | C3 | C8 | H16 | 0.8° | 0.0° |
| N1 | C2 | O1 | C1 | 179.0° | 180.0° |
| N1 | C2 | C1 | H1 | 179.1° | 180.0° |
| N1 | C2 | C1 | H2 | 59.1° | 60.0° |
| N1 | C2 | C1 | H3 | 60.9° | 60.0° |
| O1 | C2 | C1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H2 | 120.0° | 120.0° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | H17 | 168.7° | 175.4° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H17 | 10.4° | 4.6° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
| H5 | C12 | C13 | H7 | 58.8° | 63.3° |
| H5 | C12 | C13 | H8 | 177.7° | 56.8° |
| H6 | C12 | C13 | H7 | 60.9° | 56.8° |
| H6 | C12 | C13 | H8 | 58.0° | 176.9° |
| H9 | C14 | C15 | H11 | 64.0° | 177.0° |
| H9 | C14 | C15 | H12 | 56.3° | 56.9° |
| H10 | C14 | C15 | H11 | 176.9° | 56.9° |
| H10 | C14 | C15 | H12 | 62.8° | 63.2° |
| H13 | C4 | C5 | H14 | 0.5° | 0.0° |
| H15 | C7 | C8 | H16 | 0.7° | 0.4° |
