4IU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C15 | doub | 1.22Å | 1.34Å | |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.47Å | 1.51Å | |
| C15 | O4 | sing | 1.35Å | 1.22Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.47Å | Aromatic |
| N | C7 | doub | 1.30Å | 1.35Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C6 | O3 | sing | 1.43Å | 1.41Å | |
| O3 | C1 | sing | 1.43Å | 1.41Å | |
| O2 | C | sing | 1.43Å | 1.45Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C | C4 | sing | 1.54Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.40Å | |
| C2 | C3 | doub | 1.31Å | 1.33Å | |
| O | C3 | sing | 1.35Å | 1.46Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C15 | C12 | 121.2° | 120.0° |
| O5 | C15 | O4 | 116.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.5° |
| C11 | C10 | C8 | 122.1° | 120.1° |
| C10 | C11 | H2 | 119.9° | 119.7° |
| C11 | C10 | H3 | 119.0° | 120.0° |
| C11 | C12 | C15 | 118.1° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C12 | C11 | H2 | 119.9° | 119.7° |
| C10 | C8 | N | 137.0° | 133.4° |
| C10 | C8 | C9 | 116.9° | 119.7° |
| C8 | C10 | H3 | 119.0° | 120.0° |
| C12 | C15 | O4 | 121.9° | 120.0° |
| C15 | C12 | C13 | 122.0° | 120.0° |
| C15 | O4 | H1 | 109.5° | 117.0° |
| C12 | C13 | C9 | 120.9° | 119.6° |
| C12 | C13 | H4 | 119.5° | 120.2° |
| N | C8 | C9 | 106.0° | 106.9° |
| C8 | N | C7 | 108.0° | 109.7° |
| C8 | C9 | C13 | 119.9° | 119.9° |
| C8 | C9 | N1 | 105.4° | 106.0° |
| N | C7 | N1 | 110.0° | 110.1° |
| N | C7 | C6 | 124.5° | 124.9° |
| C13 | C9 | N1 | 134.7° | 134.1° |
| C9 | C13 | H4 | 119.5° | 120.2° |
| C9 | N1 | C7 | 110.5° | 107.3° |
| C9 | N1 | C14 | 124.4° | 126.3° |
| N1 | C7 | C6 | 125.4° | 124.9° |
| C7 | N1 | C14 | 125.0° | 126.4° |
| C7 | C6 | O3 | 109.7° | 109.5° |
| C7 | C6 | H8 | 109.4° | 109.5° |
| C7 | C6 | H9 | 109.4° | 109.5° |
| N1 | C14 | H5 | 109.5° | 109.5° |
| N1 | C14 | H6 | 109.5° | 109.5° |
| N1 | C14 | H7 | 109.5° | 109.5° |
| C6 | O3 | C1 | 109.4° | 114.0° |
| O3 | C6 | H8 | 109.4° | 109.5° |
| O3 | C6 | H9 | 109.4° | 109.5° |
| O3 | C1 | C | 110.6° | 109.5° |
| O3 | C1 | C2 | 110.2° | 109.5° |
| O3 | C1 | H10 | 109.1° | 109.5° |
| O2 | C | C1 | 104.3° | 109.8° |
| O2 | C | C4 | 110.4° | 109.7° |
| O2 | C | H14 | 109.8° | 109.8° |
| C | O2 | H15 | 109.5° | 114.0° |
| C1 | C | C4 | 114.1° | 108.1° |
| C | C1 | C2 | 111.1° | 109.5° |
| C | C1 | H10 | 107.9° | 109.5° |
| C1 | C | H14 | 109.1° | 109.7° |
| C | C4 | C5 | 113.1° | 109.7° |
| C | C4 | O | 107.9° | 108.2° |
| C | C4 | H13 | 106.6° | 109.7° |
| C4 | C | H14 | 109.0° | 109.7° |
| C4 | C5 | O1 | 111.5° | 109.5° |
| C5 | C4 | O | 113.9° | 109.7° |
| C5 | C4 | H13 | 106.9° | 109.7° |
| C4 | C5 | H16 | 109.0° | 109.5° |
| C4 | C5 | H17 | 109.0° | 109.5° |
| O1 | C5 | H16 | 108.9° | 109.5° |
| O1 | C5 | H17 | 109.0° | 109.5° |
| C5 | O1 | H18 | 109.5° | 114.0° |
| C1 | C2 | C3 | 118.0° | 122.4° |
| C2 | C1 | H10 | 107.8° | 109.5° |
| C1 | C2 | H11 | 121.0° | 118.8° |
| C4 | O | C3 | 121.8° | 117.6° |
| O | C4 | H13 | 107.9° | 109.7° |
| C2 | C3 | O | 123.3° | 123.4° |
| C3 | C2 | H11 | 121.0° | 118.8° |
| C2 | C3 | H12 | 118.4° | 118.3° |
| O | C3 | H12 | 118.4° | 118.3° |
| H5 | C14 | H6 | 109.4° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H8 | C6 | H9 | 109.4° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C15 | C12 | C11 | 13.6° | 179.7° |
| O5 | C15 | C12 | O4 | 178.7° | 179.9° |
| O5 | C15 | C12 | C13 | 168.6° | 0.0° |
| O5 | C15 | O4 | H1 | 0.0° | 0.1° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C8 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 177.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C11 | C10 | C8 | N | 179.5° | 179.9° |
| C11 | C10 | C8 | C9 | 3.3° | 0.0° |
| C12 | C11 | C10 | C8 | 2.1° | 0.1° |
| C11 | C12 | C15 | C13 | 177.8° | 179.7° |
| C11 | C12 | C15 | O4 | 165.0° | 0.4° |
| C11 | C12 | C13 | C9 | 0.8° | 0.5° |
| C12 | C11 | C10 | H3 | 177.9° | 179.9° |
| C11 | C12 | C13 | H4 | 179.2° | 179.7° |
| C10 | C8 | N | C9 | 176.5° | 179.9° |
| C10 | C8 | N | C7 | 178.0° | 180.0° |
| C10 | C8 | C9 | C13 | 3.3° | 0.1° |
| C10 | C8 | C9 | N1 | 179.0° | 180.0° |
| C8 | C10 | C11 | H2 | 177.9° | 180.0° |
| C15 | C12 | C13 | C9 | 177.0° | 179.8° |
| C12 | C15 | O4 | H1 | 178.7° | 180.0° |
| C15 | C12 | C11 | H2 | 2.9° | 0.1° |
| C15 | C12 | C13 | H4 | 3.0° | 0.0° |
| O4 | C15 | C12 | C13 | 12.7° | 179.9° |
| C12 | C13 | C9 | C8 | 2.1° | 0.4° |
| C12 | C13 | C9 | H4 | 180.0° | 179.8° |
| C12 | C13 | C9 | N1 | 179.0° | 179.8° |
| C13 | C12 | C11 | H2 | 179.3° | 179.8° |
| N | C8 | C9 | C13 | 179.4° | 179.8° |
| N | C8 | C9 | N1 | 1.7° | 0.1° |
| C8 | N | C7 | N1 | 0.8° | 0.1° |
| C8 | N | C7 | C6 | 179.8° | 180.0° |
| N | C8 | C10 | H3 | 0.5° | 0.1° |
| C9 | C8 | N | C7 | 1.5° | 0.1° |
| C8 | C9 | C13 | N1 | 176.9° | 179.8° |
| C8 | C9 | N1 | C7 | 1.2° | 0.1° |
| C8 | C9 | N1 | C14 | 178.9° | 180.0° |
| C9 | C8 | C10 | H3 | 176.7° | 180.0° |
| C8 | C9 | C13 | H4 | 177.9° | 179.8° |
| N | C7 | N1 | C9 | 0.3° | 0.0° |
| N | C7 | N1 | C6 | 179.4° | 180.0° |
| N | C7 | N1 | C14 | 177.9° | 179.9° |
| N | C7 | C6 | O3 | 102.5° | 90.0° |
| N | C7 | C6 | H8 | 137.5° | 150.0° |
| N | C7 | C6 | H9 | 17.6° | 30.0° |
| C13 | C9 | N1 | C7 | 178.4° | 179.8° |
| C13 | C9 | N1 | C14 | 3.9° | 0.2° |
| C9 | N1 | C7 | C14 | 177.6° | 179.9° |
| C9 | N1 | C7 | C6 | 179.1° | 180.0° |
| N1 | C9 | C13 | H4 | 1.0° | 0.0° |
| C9 | N1 | C14 | H5 | 180.0° | 90.1° |
| C9 | N1 | C14 | H6 | 60.0° | 150.0° |
| C9 | N1 | C14 | H7 | 60.0° | 30.0° |
| N1 | C7 | C6 | O3 | 76.9° | 90.0° |
| C7 | N1 | C14 | H5 | 2.7° | 90.0° |
| C7 | N1 | C14 | H6 | 117.3° | 30.0° |
| C7 | N1 | C14 | H7 | 122.7° | 149.9° |
| N1 | C7 | C6 | H8 | 43.2° | 30.0° |
| N1 | C7 | C6 | H9 | 163.1° | 150.0° |
| C6 | C7 | N1 | C14 | 1.5° | 0.1° |
| C7 | C6 | O3 | H8 | 120.1° | 120.0° |
| C7 | C6 | O3 | H9 | 120.0° | 120.0° |
| C7 | C6 | O3 | C1 | 178.8° | 180.0° |
| C7 | C6 | H8 | H9 | 119.9° | 120.0° |
| N1 | C14 | H5 | H6 | 120.0° | 120.0° |
| N1 | C14 | H5 | H7 | 120.0° | 120.0° |
| N1 | C14 | H6 | H7 | 120.0° | 120.0° |
| C6 | O3 | C1 | C | 147.2° | 150.0° |
| C6 | O3 | C1 | C2 | 89.6° | 90.0° |
| O3 | C6 | H8 | H9 | 119.9° | 120.0° |
| C6 | O3 | C1 | H10 | 28.6° | 30.1° |
| O3 | C1 | C | O2 | 54.0° | 47.2° |
| O3 | C1 | C | C2 | 122.7° | 120.0° |
| O3 | C1 | C | H10 | 119.3° | 120.0° |
| O3 | C1 | C | C4 | 174.5° | 166.8° |
| O3 | C1 | C2 | H10 | 119.0° | 120.0° |
| O3 | C1 | C2 | C3 | 145.1° | 137.5° |
| C1 | O3 | C6 | H8 | 61.1° | 60.0° |
| C1 | O3 | C6 | H9 | 58.8° | 60.0° |
| O3 | C1 | C2 | H11 | 34.9° | 42.5° |
| O3 | C1 | C | H14 | 63.3° | 73.5° |
| O2 | C | C1 | C4 | 120.5° | 119.7° |
| O2 | C | C1 | H14 | 117.3° | 120.7° |
| O2 | C | C4 | H14 | 120.7° | 120.7° |
| O2 | C | C4 | C5 | 64.2° | 62.4° |
| O2 | C | C1 | C2 | 68.7° | 72.8° |
| O2 | C | C4 | O | 62.8° | 57.3° |
| O2 | C | C1 | H10 | 173.3° | 167.2° |
| O2 | C | C4 | H13 | 178.5° | 177.0° |
| C1 | C | C4 | H14 | 122.2° | 119.6° |
| C1 | C | C4 | C5 | 178.7° | 177.9° |
| C | C1 | C2 | H10 | 118.1° | 120.0° |
| C1 | C | C4 | O | 54.3° | 62.4° |
| C | C1 | C2 | C3 | 22.2° | 17.5° |
| C | C1 | C2 | H11 | 157.8° | 162.5° |
| C1 | C | C4 | H13 | 61.4° | 57.3° |
| C1 | C | O2 | H15 | 180.0° | 60.0° |
| C | C4 | C5 | O | 123.7° | 118.8° |
| C | C4 | C5 | H13 | 117.1° | 120.6° |
| C | C4 | C5 | O1 | 175.4° | 176.2° |
| C4 | C | C1 | C2 | 51.8° | 46.8° |
| C | C4 | O | H13 | 114.9° | 119.7° |
| C | C4 | O | C3 | 29.1° | 47.6° |
| C4 | C | C1 | H10 | 66.2° | 73.2° |
| C4 | C | O2 | H15 | 57.0° | 178.7° |
| C | C4 | C5 | H16 | 55.2° | 56.2° |
| C | C4 | C5 | H17 | 64.2° | 63.8° |
| C4 | C5 | O1 | H16 | 120.3° | 120.0° |
| C4 | C5 | O1 | H17 | 120.3° | 120.0° |
| C5 | C4 | O | H13 | 118.6° | 120.6° |
| C5 | C4 | O | C3 | 155.6° | 167.3° |
| C5 | C4 | C | H14 | 56.5° | 58.3° |
| C4 | C5 | H16 | H17 | 119.1° | 120.0° |
| C4 | C5 | O1 | H18 | 180.0° | 180.0° |
| O1 | C5 | C4 | O | 60.8° | 65.0° |
| O1 | C5 | C4 | H13 | 58.3° | 55.6° |
| O1 | C5 | H16 | H17 | 119.1° | 120.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | O | 2.5° | 0.5° |
| C1 | C2 | C3 | H12 | 177.5° | 179.6° |
| C2 | C1 | C | H14 | 174.0° | 166.5° |
| C4 | O | C3 | C2 | 1.7° | 16.7° |
| C4 | O | C3 | H12 | 178.3° | 163.3° |
| O | C4 | C | H14 | 176.5° | 177.9° |
| O | C4 | C5 | H16 | 178.9° | 175.0° |
| O | C4 | C5 | H17 | 59.5° | 55.0° |
| C2 | C3 | O | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 95.9° | 102.5° |
| O | C3 | C2 | H11 | 177.6° | 179.5° |
| C3 | O | C4 | H13 | 85.8° | 72.1° |
| H2 | C11 | C10 | H3 | 2.1° | 0.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H10 | C1 | C2 | H11 | 84.1° | 77.5° |
| H10 | C1 | C | H14 | 56.0° | 46.5° |
| H11 | C2 | C3 | H12 | 2.5° | 0.5° |
| H13 | C4 | C | H14 | 60.8° | 62.3° |
| H13 | C4 | C5 | H16 | 62.0° | 64.4° |
| H13 | C4 | C5 | H17 | 178.6° | 175.6° |
| H14 | C | O2 | H15 | 63.2° | 60.7° |
| H16 | C5 | O1 | H18 | 59.7° | 60.0° |
| H17 | C5 | O1 | H18 | 59.7° | 60.0° |
