5KM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| O3 | C11 | doub | 1.21Å | 1.33Å | |
| C14 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.35Å | 1.23Å | |
| C6 | C12 | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | N | doub | 1.34Å | 1.35Å | Aromatic |
| C5 | N | sing | 1.31Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| C | O | sing | 1.43Å | 1.40Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C15 | sing | 1.50Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| O5 | C16 | sing | 1.35Å | 1.45Å | |
| C15 | C16 | doub | 1.31Å | 1.33Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 115.9° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.7° |
| C8 | C9 | H8 | 119.7° | 119.7° |
| C9 | C8 | H9 | 122.1° | 120.0° |
| C8 | C7 | C13 | 122.5° | 121.1° |
| C8 | C7 | C6 | 121.6° | 120.0° |
| C7 | C8 | H9 | 122.0° | 120.0° |
| C9 | C10 | C11 | 124.0° | 119.7° |
| C9 | C10 | C12 | 125.5° | 120.6° |
| C10 | C9 | H8 | 119.7° | 119.6° |
| C7 | C13 | C14 | 118.3° | 118.2° |
| C13 | C7 | C6 | 115.9° | 118.9° |
| C7 | C13 | H10 | 120.9° | 120.9° |
| C13 | C14 | C5 | 123.3° | 120.0° |
| C14 | C13 | H10 | 120.9° | 120.9° |
| C13 | C14 | H11 | 118.4° | 120.1° |
| C7 | C6 | C12 | 119.5° | 119.2° |
| C7 | C6 | N | 123.2° | 119.9° |
| C11 | C10 | C12 | 110.5° | 119.7° |
| C10 | C11 | O3 | 121.3° | 120.0° |
| C10 | C11 | O4 | 116.0° | 120.0° |
| C10 | C12 | C6 | 116.9° | 119.5° |
| C10 | C12 | H7 | 121.5° | 120.2° |
| O3 | C11 | O4 | 122.7° | 120.0° |
| C14 | C5 | N | 121.4° | 121.7° |
| C14 | C5 | C4 | 119.6° | 119.2° |
| C5 | C14 | H11 | 118.3° | 120.0° |
| C11 | O4 | H6 | 109.5° | 117.0° |
| C12 | C6 | N | 117.4° | 120.9° |
| C6 | C12 | H7 | 121.6° | 120.2° |
| C6 | N | C5 | 117.8° | 121.4° |
| N | C5 | C4 | 119.0° | 119.2° |
| C5 | C4 | O2 | 109.5° | 109.4° |
| C5 | C4 | H4 | 109.5° | 109.4° |
| C5 | C4 | H5 | 109.5° | 109.5° |
| C4 | O2 | C3 | 112.4° | 113.9° |
| O2 | C4 | H4 | 109.5° | 109.5° |
| O2 | C4 | H5 | 109.5° | 109.5° |
| O2 | C3 | C2 | 107.5° | 109.4° |
| O2 | C3 | C15 | 113.7° | 109.5° |
| O2 | C3 | H3 | 109.2° | 109.5° |
| O1 | C2 | C3 | 112.4° | 109.7° |
| O1 | C2 | C1 | 114.5° | 109.7° |
| O1 | C2 | H2 | 107.7° | 109.7° |
| C2 | O1 | H12 | 109.5° | 114.0° |
| C3 | C2 | C1 | 108.2° | 108.1° |
| C2 | C3 | C15 | 110.3° | 109.5° |
| C3 | C2 | H2 | 106.8° | 109.7° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| C2 | C1 | C | 111.1° | 109.7° |
| C2 | C1 | O5 | 111.6° | 108.2° |
| C2 | C1 | H1 | 108.3° | 109.7° |
| C1 | C2 | H2 | 106.8° | 109.8° |
| O | C | C1 | 106.3° | 109.5° |
| O | C | H15 | 110.2° | 109.4° |
| O | C | H16 | 110.2° | 109.5° |
| C | O | H17 | 109.5° | 114.0° |
| C | C1 | O5 | 107.6° | 109.7° |
| C | C1 | H1 | 108.5° | 109.7° |
| C1 | C | H15 | 110.2° | 109.5° |
| C1 | C | H16 | 110.3° | 109.5° |
| C3 | C15 | C16 | 121.4° | 122.5° |
| C15 | C3 | H3 | 108.0° | 109.5° |
| C3 | C15 | H13 | 119.3° | 118.8° |
| C1 | O5 | C16 | 119.3° | 117.7° |
| O5 | C1 | H1 | 109.6° | 109.7° |
| O5 | C16 | C15 | 120.9° | 123.3° |
| O5 | C16 | H14 | 119.5° | 118.4° |
| C16 | C15 | H13 | 119.3° | 118.7° |
| C15 | C16 | H14 | 119.6° | 118.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C13 | 178.7° | 179.4° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C12 | 0.5° | 0.1° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C8 | C7 | C13 | C6 | 179.0° | 179.5° |
| C8 | C7 | C13 | C14 | 179.3° | 179.8° |
| C8 | C7 | C6 | C12 | 0.4° | 0.0° |
| C8 | C7 | C6 | N | 179.4° | 180.0° |
| C7 | C8 | C9 | H8 | 179.7° | 179.9° |
| C8 | C7 | C13 | H10 | 0.7° | 0.6° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | O3 | 38.8° | 179.9° |
| C9 | C10 | C11 | O4 | 141.2° | 0.1° |
| C9 | C10 | C12 | C6 | 0.7° | 0.0° |
| C9 | C10 | C12 | H7 | 179.3° | 179.9° |
| C10 | C9 | C8 | H9 | 179.8° | 179.9° |
| C7 | C13 | C14 | H10 | 180.0° | 179.2° |
| C7 | C13 | C14 | C5 | 1.6° | 0.5° |
| C13 | C7 | C6 | C12 | 178.6° | 179.5° |
| C13 | C7 | C6 | N | 1.6° | 0.5° |
| C13 | C7 | C8 | H9 | 1.2° | 0.4° |
| C7 | C13 | C14 | H11 | 178.4° | 179.5° |
| C14 | C13 | C7 | C6 | 0.3° | 0.7° |
| C13 | C14 | C5 | H11 | 180.0° | 180.0° |
| C13 | C14 | C5 | N | 2.3° | 0.0° |
| C13 | C14 | C5 | C4 | 179.8° | 179.7° |
| C7 | C6 | C12 | C10 | 0.6° | 0.0° |
| C7 | C6 | C12 | N | 179.8° | 180.0° |
| C7 | C6 | N | C5 | 0.9° | 0.0° |
| C7 | C6 | C12 | H7 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 179.8° | 179.9° |
| C6 | C7 | C13 | H10 | 179.7° | 180.0° |
| C10 | C11 | O3 | O4 | 180.0° | 180.0° |
| C11 | C10 | C12 | C6 | 179.8° | 180.0° |
| C10 | C11 | O4 | H6 | 180.0° | 180.0° |
| C11 | C10 | C12 | H7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H8 | 0.0° | 0.0° |
| C12 | C10 | C11 | O3 | 141.7° | 0.0° |
| C12 | C10 | C11 | O4 | 38.3° | 180.0° |
| C10 | C12 | C6 | H7 | 180.0° | 180.0° |
| C10 | C12 | C6 | N | 179.2° | 179.9° |
| C12 | C10 | C9 | H8 | 179.4° | 180.0° |
| O3 | C11 | O4 | H6 | 0.0° | 0.0° |
| C14 | C5 | N | C6 | 1.0° | 0.2° |
| C14 | C5 | N | C4 | 177.9° | 179.8° |
| C14 | C5 | C4 | O2 | 89.3° | 0.3° |
| C14 | C5 | C4 | H4 | 150.7° | 119.8° |
| C14 | C5 | C4 | H5 | 30.7° | 120.2° |
| C5 | C14 | C13 | H10 | 178.5° | 179.7° |
| C12 | C6 | N | C5 | 179.3° | 180.0° |
| C6 | N | C5 | C4 | 178.8° | 180.0° |
| N | C6 | C12 | H7 | 0.8° | 0.0° |
| N | C5 | C4 | O2 | 88.6° | 180.0° |
| N | C5 | C4 | H4 | 31.4° | 60.0° |
| N | C5 | C4 | H5 | 151.4° | 60.0° |
| N | C5 | C14 | H11 | 177.7° | 180.0° |
| C5 | C4 | O2 | H4 | 120.0° | 120.0° |
| C5 | C4 | O2 | H5 | 120.0° | 120.0° |
| C5 | C4 | O2 | C3 | 163.1° | 180.0° |
| C5 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C5 | C14 | H11 | 0.2° | 0.2° |
| C4 | O2 | C3 | C2 | 175.0° | 150.0° |
| C4 | O2 | C3 | C15 | 62.6° | 90.0° |
| C4 | O2 | C3 | H3 | 58.1° | 30.0° |
| O2 | C4 | H4 | H5 | 120.0° | 120.0° |
| O2 | C3 | C2 | O1 | 49.9° | 47.1° |
| O2 | C3 | C2 | C15 | 124.4° | 120.0° |
| O2 | C3 | C2 | H3 | 117.7° | 120.0° |
| O2 | C3 | C2 | C1 | 177.3° | 166.8° |
| O2 | C3 | C15 | H3 | 121.4° | 120.1° |
| O2 | C3 | C15 | C16 | 147.5° | 137.4° |
| O2 | C3 | C2 | H2 | 68.0° | 73.5° |
| C3 | O2 | C4 | H4 | 76.9° | 60.0° |
| C3 | O2 | C4 | H5 | 43.1° | 60.0° |
| O2 | C3 | C15 | H13 | 32.5° | 42.5° |
| O1 | C2 | C3 | C1 | 127.4° | 119.6° |
| O1 | C2 | C3 | H2 | 117.9° | 120.7° |
| O1 | C2 | C1 | H2 | 119.1° | 120.7° |
| O1 | C2 | C1 | C | 52.6° | 62.4° |
| O1 | C2 | C3 | C15 | 74.5° | 72.8° |
| O1 | C2 | C1 | O5 | 67.5° | 57.3° |
| O1 | C2 | C1 | H1 | 171.8° | 177.0° |
| O1 | C2 | C3 | H3 | 167.7° | 167.1° |
| C3 | C2 | C1 | H2 | 114.7° | 119.7° |
| C3 | C2 | C1 | C | 178.9° | 177.9° |
| C2 | C3 | C15 | H3 | 117.8° | 120.0° |
| C3 | C2 | C1 | O5 | 58.8° | 62.4° |
| C2 | C3 | C15 | C16 | 26.7° | 17.5° |
| C3 | C2 | C1 | H1 | 62.0° | 57.3° |
| C3 | C2 | O1 | H12 | 180.0° | 60.0° |
| C2 | C3 | C15 | H13 | 153.3° | 162.5° |
| C2 | C1 | C | O | 163.5° | 176.1° |
| C2 | C1 | C | O5 | 122.4° | 118.8° |
| C2 | C1 | C | H1 | 119.0° | 120.6° |
| C1 | C2 | C3 | C15 | 52.9° | 46.8° |
| C2 | C1 | O5 | H1 | 120.0° | 119.6° |
| C2 | C1 | O5 | C16 | 36.2° | 47.6° |
| C1 | C2 | C3 | H3 | 64.9° | 73.2° |
| C1 | C2 | O1 | H12 | 56.0° | 178.7° |
| C2 | C1 | C | H15 | 77.0° | 56.2° |
| C2 | C1 | C | H16 | 44.0° | 63.8° |
| O | C | C1 | H15 | 119.5° | 119.9° |
| O | C | C1 | H16 | 119.5° | 120.0° |
| O | C | C1 | O5 | 74.1° | 65.1° |
| O | C | C1 | H1 | 44.5° | 55.6° |
| O | C | H15 | H16 | 121.4° | 120.0° |
| C | C1 | O5 | H1 | 117.8° | 120.6° |
| C | C1 | O5 | C16 | 158.3° | 167.3° |
| C | C1 | C2 | H2 | 66.5° | 58.2° |
| C1 | C | H15 | H16 | 121.5° | 120.1° |
| C1 | C | O | H17 | 180.0° | 180.0° |
| C3 | C15 | C16 | O5 | 2.4° | 0.5° |
| C3 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C3 | C2 | H2 | 167.6° | 166.5° |
| C3 | C15 | C16 | H14 | 177.6° | 179.6° |
| C1 | O5 | C16 | C15 | 7.2° | 16.7° |
| O5 | C1 | C2 | H2 | 173.4° | 178.0° |
| C1 | O5 | C16 | H14 | 172.8° | 163.3° |
| O5 | C1 | C | H15 | 45.4° | 175.0° |
| O5 | C1 | C | H16 | 166.4° | 55.0° |
| O5 | C16 | C15 | H14 | 180.0° | 180.0° |
| C16 | O5 | C1 | H1 | 83.8° | 72.0° |
| O5 | C16 | C15 | H13 | 177.6° | 179.5° |
| C16 | C15 | C3 | H3 | 91.1° | 102.5° |
| H1 | C1 | C2 | H2 | 52.6° | 62.4° |
| H1 | C1 | C | H15 | 164.0° | 64.4° |
| H1 | C1 | C | H16 | 75.0° | 175.6° |
| H2 | C2 | C3 | H3 | 49.7° | 46.5° |
| H2 | C2 | O1 | H12 | 62.6° | 60.6° |
| H3 | C3 | C15 | H13 | 88.9° | 77.5° |
| H8 | C9 | C8 | H9 | 0.2° | 0.1° |
| H10 | C13 | C14 | H11 | 1.5° | 0.3° |
| H13 | C15 | C16 | H14 | 2.4° | 0.5° |
| H15 | C | O | H17 | 60.5° | 60.0° |
| H16 | C | O | H17 | 60.5° | 59.9° |
