IU7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | doub | 1.21Å | 1.27Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | O08 | sing | 1.35Å | 1.24Å | |
| C06 | C05 | sing | 1.48Å | 1.54Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.52Å | |
| C12 | N13 | sing | 1.40Å | 1.45Å | |
| O01 | C02 | doub | 1.21Å | 1.25Å | |
| C02 | O03 | sing | 1.35Å | 1.29Å | |
| N13 | C27 | sing | 1.36Å | 1.34Å | Aromatic |
| N13 | N14 | sing | 1.40Å | 1.32Å | Aromatic |
| C27 | C16 | doub | 1.36Å | 1.44Å | Aromatic |
| N14 | N15 | doub | 1.29Å | 1.33Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.54Å | |
| C17 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.41Å | |
| C22 | O21 | sing | 1.43Å | 1.41Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | N24 | sing | 1.47Å | 1.46Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O08 | H2 | sing | 0.97Å | 0.95Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| N24 | H12 | sing | 1.01Å | 1.00Å | |
| N24 | H13 | sing | 1.01Å | 1.00Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | O08 | 115.3° | 120.0° |
| O07 | C06 | C05 | 120.6° | 120.1° |
| C10 | C09 | C05 | 119.2° | 120.2° |
| C09 | C10 | C11 | 121.0° | 120.5° |
| C10 | C09 | H3 | 120.4° | 119.9° |
| C09 | C10 | H4 | 119.5° | 119.8° |
| C09 | C05 | C06 | 119.4° | 120.2° |
| C09 | C05 | C04 | 119.4° | 119.6° |
| C05 | C09 | H3 | 120.4° | 119.9° |
| O08 | C06 | C05 | 124.0° | 120.0° |
| C06 | O08 | H2 | 109.5° | 117.0° |
| C06 | C05 | C04 | 121.2° | 120.2° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C11 | C10 | H4 | 119.5° | 119.7° |
| C10 | C11 | H5 | 119.8° | 119.8° |
| C05 | C04 | C12 | 121.8° | 119.5° |
| C05 | C04 | C02 | 116.7° | 120.3° |
| C11 | C12 | C04 | 118.3° | 119.8° |
| C11 | C12 | N13 | 120.0° | 120.1° |
| C12 | C11 | H5 | 119.8° | 119.8° |
| C12 | C04 | C02 | 121.5° | 120.2° |
| C04 | C12 | N13 | 121.6° | 120.1° |
| C04 | C02 | O01 | 114.0° | 120.0° |
| C04 | C02 | O03 | 121.9° | 120.0° |
| C12 | N13 | C27 | 122.4° | 126.7° |
| C12 | N13 | N14 | 129.4° | 126.8° |
| O01 | C02 | O03 | 124.0° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C27 | N13 | N14 | 108.2° | 106.5° |
| N13 | C27 | C16 | 107.6° | 106.6° |
| N13 | C27 | H17 | 126.2° | 126.7° |
| N13 | N14 | N15 | 109.8° | 108.3° |
| C27 | C16 | N15 | 104.2° | 108.7° |
| C27 | C16 | C17 | 126.5° | 125.6° |
| C16 | C27 | H17 | 126.2° | 126.7° |
| N14 | N15 | C16 | 110.2° | 109.9° |
| N15 | C16 | C17 | 129.3° | 125.7° |
| C16 | C17 | C26 | 121.3° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C26 | C17 | C18 | 118.4° | 119.9° |
| C17 | C26 | C25 | 121.1° | 119.9° |
| C17 | C26 | H16 | 119.4° | 120.1° |
| C17 | C18 | C19 | 120.5° | 119.9° |
| C17 | C18 | H6 | 119.7° | 120.0° |
| C26 | C25 | C20 | 120.0° | 120.0° |
| C26 | C25 | H15 | 120.0° | 120.0° |
| C25 | C26 | H16 | 119.5° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.1° |
| C19 | C18 | H6 | 119.7° | 120.1° |
| C18 | C19 | H7 | 119.6° | 119.9° |
| C25 | C20 | C19 | 119.2° | 120.1° |
| C25 | C20 | O21 | 119.9° | 119.9° |
| C20 | C25 | H15 | 120.0° | 120.0° |
| C19 | C20 | O21 | 120.8° | 120.0° |
| C20 | C19 | H7 | 119.7° | 120.0° |
| C20 | O21 | C22 | 114.9° | 117.0° |
| O21 | C22 | C23 | 109.6° | 109.5° |
| O21 | C22 | H8 | 109.4° | 109.5° |
| O21 | C22 | H9 | 109.5° | 109.4° |
| C22 | C23 | N24 | 111.2° | 109.5° |
| C23 | C22 | H8 | 109.5° | 109.5° |
| C23 | C22 | H9 | 109.4° | 109.5° |
| C22 | C23 | H10 | 109.0° | 109.5° |
| C22 | C23 | H11 | 109.0° | 109.5° |
| N24 | C23 | H10 | 109.0° | 109.5° |
| N24 | C23 | H11 | 109.0° | 109.5° |
| C23 | N24 | H12 | 109.5° | 111.0° |
| C23 | N24 | H13 | 109.5° | 111.1° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H12 | N24 | H13 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C05 | C09 | 56.9° | 180.0° |
| O07 | C06 | O08 | C05 | 176.5° | 180.0° |
| O07 | C06 | C05 | C04 | 122.6° | 0.0° |
| O07 | C06 | O08 | H2 | 0.0° | 0.0° |
| C10 | C09 | C05 | H3 | 180.0° | 179.9° |
| C10 | C09 | C05 | C06 | 179.2° | 180.0° |
| C09 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C09 | C05 | C04 | 0.3° | 0.0° |
| C09 | C10 | C11 | C12 | 1.0° | 0.0° |
| C09 | C10 | C11 | H5 | 179.0° | 179.9° |
| C09 | C05 | C06 | O08 | 119.3° | 0.0° |
| C09 | C05 | C06 | C04 | 179.5° | 180.0° |
| C05 | C09 | C10 | C11 | 0.4° | 0.0° |
| C09 | C05 | C04 | C12 | 0.4° | 0.0° |
| C09 | C05 | C04 | C02 | 179.5° | 179.7° |
| C05 | C09 | C10 | H4 | 179.6° | 180.0° |
| O08 | C06 | C05 | C04 | 61.1° | 180.0° |
| C06 | C05 | C04 | C12 | 179.2° | 179.9° |
| C06 | C05 | C04 | C02 | 0.0° | 0.3° |
| C05 | C06 | O08 | H2 | 176.4° | 180.0° |
| C06 | C05 | C09 | H3 | 0.8° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C04 | 1.0° | 0.1° |
| C10 | C11 | C12 | N13 | 178.6° | 179.7° |
| C11 | C10 | C09 | H3 | 179.6° | 179.9° |
| C05 | C04 | C12 | C11 | 0.3° | 0.1° |
| C05 | C04 | C12 | C02 | 179.1° | 179.6° |
| C05 | C04 | C12 | N13 | 177.9° | 179.7° |
| C05 | C04 | C02 | O01 | 84.1° | 89.6° |
| C05 | C04 | C02 | O03 | 93.1° | 90.0° |
| C04 | C05 | C09 | H3 | 179.7° | 179.9° |
| C11 | C12 | C04 | N13 | 177.6° | 179.8° |
| C11 | C12 | C04 | C02 | 178.8° | 179.7° |
| C11 | C12 | N13 | C27 | 96.8° | 0.2° |
| C11 | C12 | N13 | N14 | 82.9° | 179.9° |
| C12 | C11 | C10 | H4 | 178.9° | 180.0° |
| C12 | C04 | C02 | O01 | 95.0° | 90.0° |
| C12 | C04 | C02 | O03 | 87.8° | 90.3° |
| C04 | C12 | N13 | C27 | 80.7° | 179.9° |
| C04 | C12 | N13 | N14 | 99.5° | 0.2° |
| C04 | C12 | C11 | H5 | 179.1° | 179.9° |
| C02 | C04 | C12 | N13 | 1.2° | 0.1° |
| C04 | C02 | O01 | O03 | 177.1° | 179.6° |
| C04 | C02 | O03 | H1 | 176.9° | 179.7° |
| C12 | N13 | C27 | N14 | 179.8° | 179.7° |
| C12 | N13 | C27 | C16 | 179.9° | 179.8° |
| C12 | N13 | N14 | N15 | 179.7° | 180.0° |
| N13 | C12 | C11 | H5 | 1.4° | 0.3° |
| C12 | N13 | C27 | H17 | 0.1° | 0.1° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| N13 | C27 | C16 | H17 | 180.0° | 179.8° |
| C27 | N13 | N14 | N15 | 0.1° | 0.3° |
| N13 | C27 | C16 | N15 | 0.3° | 0.5° |
| N13 | C27 | C16 | C17 | 179.6° | 179.8° |
| N14 | N13 | C27 | C16 | 0.1° | 0.4° |
| N13 | N14 | N15 | C16 | 0.4° | 0.0° |
| N14 | N13 | C27 | H17 | 179.9° | 179.8° |
| C27 | C16 | N15 | N14 | 0.4° | 0.3° |
| C27 | C16 | N15 | C17 | 179.2° | 179.7° |
| C27 | C16 | C17 | C26 | 67.3° | 179.6° |
| C27 | C16 | C17 | C18 | 112.0° | 0.5° |
| N14 | N15 | C16 | C17 | 179.7° | 180.0° |
| N15 | C16 | C17 | C26 | 113.6° | 0.0° |
| N15 | C16 | C17 | C18 | 67.1° | 179.8° |
| N15 | C16 | C27 | H17 | 179.7° | 179.8° |
| C16 | C17 | C26 | C18 | 179.3° | 179.8° |
| C16 | C17 | C26 | C25 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H6 | 0.3° | 0.1° |
| C16 | C17 | C26 | H16 | 0.1° | 0.1° |
| C17 | C16 | C27 | H17 | 0.4° | 0.1° |
| C17 | C26 | C25 | H16 | 180.0° | 179.8° |
| C26 | C17 | C18 | C19 | 0.4° | 0.2° |
| C17 | C26 | C25 | C20 | 1.2° | 0.5° |
| C26 | C17 | C18 | H6 | 179.7° | 179.7° |
| C17 | C26 | C25 | H15 | 178.8° | 179.7° |
| C18 | C17 | C26 | C25 | 0.8° | 0.5° |
| C17 | C18 | C19 | H6 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H7 | 179.7° | 179.9° |
| C18 | C17 | C26 | H16 | 179.2° | 179.7° |
| C26 | C25 | C20 | H15 | 180.0° | 179.8° |
| C26 | C25 | C20 | C19 | 1.2° | 0.3° |
| C26 | C25 | C20 | O21 | 179.2° | 179.7° |
| C18 | C19 | C20 | C25 | 0.8° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.6° | 180.0° |
| C25 | C20 | C19 | O21 | 179.6° | 180.0° |
| C25 | C20 | O21 | C22 | 139.5° | 0.0° |
| C25 | C20 | C19 | H7 | 179.2° | 180.0° |
| C20 | C25 | C26 | H16 | 178.8° | 179.7° |
| C19 | C20 | O21 | C22 | 40.9° | 180.0° |
| C20 | C19 | C18 | H6 | 179.7° | 180.0° |
| C19 | C20 | C25 | H15 | 178.8° | 179.9° |
| C20 | O21 | C22 | C23 | 171.5° | 180.0° |
| O21 | C20 | C19 | H7 | 0.4° | 0.0° |
| C20 | O21 | C22 | H8 | 51.5° | 60.0° |
| C20 | O21 | C22 | H9 | 68.5° | 60.0° |
| O21 | C20 | C25 | H15 | 0.8° | 0.1° |
| O21 | C22 | C23 | H8 | 120.0° | 120.0° |
| O21 | C22 | C23 | H9 | 120.0° | 120.0° |
| O21 | C22 | C23 | N24 | 129.9° | 65.0° |
| O21 | C22 | H8 | H9 | 119.9° | 120.0° |
| O21 | C22 | C23 | H10 | 9.6° | 175.0° |
| O21 | C22 | C23 | H11 | 109.8° | 55.0° |
| C22 | C23 | N24 | H10 | 120.3° | 120.0° |
| C22 | C23 | N24 | H11 | 120.3° | 120.0° |
| C23 | C22 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | H10 | H11 | 119.2° | 120.0° |
| C22 | C23 | N24 | H12 | 180.0° | 179.9° |
| C22 | C23 | N24 | H13 | 60.0° | 56.0° |
| N24 | C23 | C22 | H8 | 110.1° | 55.0° |
| N24 | C23 | C22 | H9 | 9.9° | 175.0° |
| N24 | C23 | H10 | H11 | 119.2° | 120.0° |
| C23 | N24 | H12 | H13 | 120.0° | 124.1° |
| H3 | C09 | C10 | H4 | 0.4° | 0.0° |
| H4 | C10 | C11 | H5 | 1.1° | 0.0° |
| H6 | C18 | C19 | H7 | 0.3° | 0.0° |
| H8 | C22 | C23 | H10 | 129.7° | 65.0° |
| H8 | C22 | C23 | H11 | 10.2° | 175.0° |
| H9 | C22 | C23 | H10 | 110.4° | 55.0° |
| H9 | C22 | C23 | H11 | 130.2° | 65.0° |
| H10 | C23 | N24 | H12 | 59.7° | 59.9° |
| H10 | C23 | N24 | H13 | 179.7° | 176.0° |
| H11 | C23 | N24 | H12 | 59.8° | 60.1° |
| H11 | C23 | N24 | H13 | 60.2° | 64.0° |
| H15 | C25 | C26 | H16 | 1.2° | 0.1° |
