KEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O1 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C16 | sing | 1.36Å | 1.37Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C16 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C1 | sing | 1.34Å | 1.34Å | Aromatic |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.74Å | |
| C6 | C5 | sing | 1.47Å | 1.42Å | Aromatic |
| C3 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.41Å | 1.40Å | |
| N3 | C7 | sing | 1.35Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C9 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C18 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O1 | C16 | 118.0° | 117.0° |
| O1 | C17 | H8 | 109.5° | 109.5° |
| O1 | C17 | H9 | 109.5° | 109.5° |
| O1 | C17 | H10 | 109.5° | 109.5° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C15 | C16 | O1 | 124.1° | 120.1° |
| C15 | C16 | C11 | 120.7° | 119.8° |
| C16 | C15 | H7 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.2° | 120.3° |
| C15 | C14 | H2 | 120.4° | 119.8° |
| C14 | C15 | H7 | 120.0° | 120.0° |
| O1 | C16 | C11 | 115.2° | 120.2° |
| C | N | C1 | 125.7° | 125.0° |
| C | N | N2 | 120.2° | 125.0° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.5° |
| N | C | H17 | 109.5° | 109.5° |
| C16 | C11 | C12 | 118.4° | 119.8° |
| C16 | C11 | C10 | 121.6° | 120.1° |
| C14 | C13 | C12 | 121.8° | 120.3° |
| C14 | C13 | CL | 119.1° | 119.9° |
| C13 | C14 | H2 | 120.4° | 119.9° |
| C1 | N | N2 | 113.8° | 110.0° |
| N | C1 | C2 | 105.6° | 107.8° |
| N | C1 | H14 | 127.2° | 126.1° |
| N | N2 | C6 | 105.5° | 109.0° |
| C1 | C2 | C6 | 104.5° | 106.2° |
| C1 | C2 | C3 | 136.0° | 135.8° |
| C2 | C1 | H14 | 127.2° | 126.1° |
| N2 | C6 | C2 | 110.7° | 107.0° |
| N2 | C6 | C5 | 131.5° | 136.1° |
| C6 | C2 | C3 | 119.5° | 118.1° |
| C2 | C6 | C5 | 117.8° | 116.9° |
| C2 | C3 | N1 | 122.6° | 120.8° |
| C2 | C3 | H5 | 118.7° | 119.6° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C11 | C12 | C13 | 119.7° | 119.8° |
| C11 | C12 | H4 | 120.1° | 120.0° |
| C11 | C10 | C8 | 130.4° | 126.0° |
| C11 | C10 | N5 | 118.7° | 126.0° |
| C12 | C13 | CL | 119.0° | 119.8° |
| C13 | C12 | H4 | 120.2° | 120.1° |
| C6 | C5 | C4 | 117.2° | 117.6° |
| C6 | C5 | C7 | 124.1° | 121.2° |
| C3 | N1 | C4 | 118.2° | 124.4° |
| N1 | C3 | H5 | 118.7° | 119.5° |
| C8 | C10 | N5 | 110.9° | 108.1° |
| C10 | C8 | N3 | 125.6° | 126.1° |
| C10 | C8 | C9 | 105.2° | 107.7° |
| C10 | N5 | N4 | 104.3° | 108.3° |
| N1 | C4 | C5 | 124.7° | 122.1° |
| N1 | C4 | H1 | 117.7° | 118.9° |
| C8 | N3 | C7 | 126.1° | 120.0° |
| N3 | C8 | C9 | 129.2° | 126.1° |
| C8 | N3 | H6 | 117.0° | 120.0° |
| N3 | C7 | C5 | 115.2° | 120.1° |
| N3 | C7 | O | 122.7° | 120.0° |
| C7 | N3 | H6 | 117.0° | 119.9° |
| C4 | C5 | C7 | 118.7° | 121.1° |
| C5 | C4 | H1 | 117.7° | 119.0° |
| C5 | C7 | O | 122.0° | 119.9° |
| C8 | C9 | N4 | 106.6° | 107.8° |
| C8 | C9 | H3 | 126.7° | 126.1° |
| N5 | N4 | C9 | 113.0° | 108.1° |
| N5 | N4 | C18 | 119.5° | 125.9° |
| C9 | N4 | C18 | 127.4° | 126.0° |
| N4 | C9 | H3 | 126.7° | 126.1° |
| N4 | C18 | H11 | 109.5° | 109.5° |
| N4 | C18 | H12 | 109.5° | 109.5° |
| N4 | C18 | H13 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.4° |
| H11 | C18 | H12 | 109.4° | 109.4° |
| H11 | C18 | H13 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O1 | C16 | C15 | 5.2° | 0.0° |
| C17 | O1 | C16 | C11 | 174.0° | 180.0° |
| O1 | C17 | H8 | H9 | 120.0° | 120.0° |
| O1 | C17 | H8 | H10 | 120.0° | 120.0° |
| O1 | C17 | H9 | H10 | 120.0° | 120.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C15 | C16 | O1 | C11 | 179.2° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C11 | C12 | 1.4° | 0.2° |
| C15 | C16 | C11 | C10 | 179.7° | 179.7° |
| C16 | C15 | C14 | H2 | 179.7° | 179.7° |
| C14 | C15 | C16 | O1 | 177.9° | 180.0° |
| C14 | C15 | C16 | C11 | 1.2° | 0.1° |
| C15 | C14 | C13 | H2 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 1.7° | 0.3° |
| C15 | C14 | C13 | CL | 178.7° | 179.8° |
| O1 | C16 | C11 | C12 | 177.8° | 179.7° |
| O1 | C16 | C11 | C10 | 0.5° | 0.2° |
| O1 | C16 | C15 | H7 | 2.1° | 0.1° |
| C16 | O1 | C17 | H8 | 180.0° | 60.0° |
| C16 | O1 | C17 | H9 | 60.0° | 60.0° |
| C16 | O1 | C17 | H10 | 60.0° | 180.0° |
| C | N | C1 | N2 | 174.5° | 180.0° |
| C | N | C1 | C2 | 174.9° | 180.0° |
| C | N | N2 | C6 | 175.2° | 180.0° |
| C | N | C1 | H14 | 5.1° | 0.1° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| C16 | C11 | C12 | C10 | 178.4° | 179.5° |
| C16 | C11 | C12 | C13 | 0.0° | 0.5° |
| C16 | C11 | C10 | C8 | 56.0° | 133.9° |
| C16 | C11 | C10 | N5 | 124.1° | 46.1° |
| C16 | C11 | C12 | H4 | 180.0° | 179.6° |
| C11 | C16 | C15 | H7 | 178.8° | 179.9° |
| C14 | C13 | C12 | C11 | 1.6° | 0.5° |
| C14 | C13 | C12 | CL | 177.0° | 180.0° |
| C14 | C13 | C12 | H4 | 178.5° | 179.5° |
| C13 | C14 | C15 | H7 | 179.7° | 179.9° |
| N | C1 | C2 | H14 | 180.0° | 179.9° |
| C1 | N | N2 | C6 | 0.4° | 0.0° |
| N | C1 | C2 | C6 | 0.3° | 0.0° |
| N | C1 | C2 | C3 | 179.4° | 179.6° |
| C1 | N | C | H15 | 174.2° | 90.0° |
| C1 | N | C | H16 | 65.8° | 150.0° |
| C1 | N | C | H17 | 54.2° | 30.0° |
| N2 | N | C1 | C2 | 0.4° | 0.0° |
| N | N2 | C6 | C2 | 0.2° | 0.1° |
| N | N2 | C6 | C5 | 179.9° | 179.9° |
| N2 | N | C1 | H14 | 179.6° | 180.0° |
| N2 | N | C | H15 | 0.0° | 90.0° |
| N2 | N | C | H16 | 120.0° | 30.0° |
| N2 | N | C | H17 | 120.0° | 150.0° |
| C1 | C2 | C6 | N2 | 0.1° | 0.1° |
| C1 | C2 | C6 | C3 | 179.7° | 179.7° |
| C1 | C2 | C6 | C5 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 178.9° | 180.0° |
| C1 | C2 | C3 | H5 | 1.1° | 0.1° |
| N2 | C6 | C2 | C5 | 179.9° | 179.9° |
| N2 | C6 | C2 | C3 | 179.7° | 179.7° |
| N2 | C6 | C5 | C4 | 179.4° | 179.9° |
| N2 | C6 | C5 | C7 | 3.4° | 0.1° |
| C6 | C2 | C3 | N1 | 1.4° | 0.4° |
| C2 | C6 | C5 | C4 | 0.6° | 0.1° |
| C2 | C6 | C5 | C7 | 176.7° | 179.9° |
| C6 | C2 | C3 | H5 | 178.6° | 179.7° |
| C6 | C2 | C1 | H14 | 179.7° | 179.9° |
| C3 | C2 | C6 | C5 | 0.4° | 0.4° |
| C2 | C3 | N1 | H5 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 1.4° | 0.1° |
| C3 | C2 | C1 | H14 | 0.6° | 0.3° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C11 | C12 | C13 | CL | 178.6° | 179.5° |
| C12 | C11 | C10 | C8 | 125.7° | 46.6° |
| C12 | C11 | C10 | N5 | 54.2° | 133.4° |
| C10 | C11 | C12 | C13 | 178.4° | 180.0° |
| C11 | C10 | C8 | N5 | 179.8° | 180.0° |
| C11 | C10 | C8 | N3 | 0.1° | 0.3° |
| C11 | C10 | C8 | C9 | 179.6° | 180.0° |
| C11 | C10 | N5 | N4 | 179.7° | 180.0° |
| C10 | C11 | C12 | H4 | 1.6° | 0.1° |
| C12 | C13 | C14 | H2 | 178.3° | 179.9° |
| CL | C13 | C14 | H2 | 1.3° | 0.1° |
| CL | C13 | C12 | H4 | 1.4° | 0.4° |
| C6 | C5 | C4 | N1 | 0.7° | 0.2° |
| C6 | C5 | C7 | N3 | 0.1° | 180.0° |
| C6 | C5 | C4 | C7 | 177.4° | 180.0° |
| C6 | C5 | C7 | O | 177.3° | 0.0° |
| C6 | C5 | C4 | H1 | 179.3° | 179.9° |
| C3 | N1 | C4 | C5 | 0.3° | 0.2° |
| C3 | N1 | C4 | H1 | 179.7° | 179.9° |
| C10 | C8 | N3 | C9 | 179.6° | 179.7° |
| C10 | C8 | N3 | C7 | 175.1° | 174.3° |
| C8 | C10 | N5 | N4 | 0.2° | 0.0° |
| C10 | C8 | C9 | N4 | 0.2° | 0.0° |
| C10 | C8 | C9 | H3 | 179.8° | 179.9° |
| C10 | C8 | N3 | H6 | 4.9° | 5.7° |
| N5 | C10 | C8 | N3 | 179.9° | 179.7° |
| N5 | C10 | C8 | C9 | 0.3° | 0.0° |
| C10 | N5 | N4 | C9 | 0.0° | 0.0° |
| C10 | N5 | N4 | C18 | 179.7° | 180.0° |
| N1 | C4 | C5 | H1 | 180.0° | 179.7° |
| N1 | C4 | C5 | C7 | 176.8° | 179.8° |
| C4 | N1 | C3 | H5 | 178.6° | 180.0° |
| C8 | N3 | C7 | H6 | 180.0° | 180.0° |
| C8 | N3 | C7 | C5 | 179.8° | 180.0° |
| C8 | N3 | C7 | O | 2.8° | 0.0° |
| N3 | C8 | C9 | N4 | 179.9° | 179.7° |
| N3 | C8 | C9 | H3 | 0.1° | 0.3° |
| N3 | C7 | C5 | C4 | 177.3° | 0.0° |
| N3 | C7 | C5 | O | 177.4° | 180.0° |
| C7 | N3 | C8 | C9 | 4.5° | 6.0° |
| C4 | C5 | C7 | O | 0.1° | 180.0° |
| C7 | C5 | C4 | H1 | 3.2° | 0.0° |
| C5 | C7 | N3 | H6 | 0.1° | 0.0° |
| C8 | C9 | N4 | N5 | 0.1° | 0.0° |
| C8 | C9 | N4 | H3 | 180.0° | 179.9° |
| C8 | C9 | N4 | C18 | 179.8° | 180.0° |
| C9 | C8 | N3 | H6 | 175.5° | 174.0° |
| N5 | N4 | C9 | C18 | 179.7° | 180.0° |
| N5 | N4 | C9 | H3 | 179.9° | 179.9° |
| N5 | N4 | C18 | H11 | 0.0° | 90.0° |
| N5 | N4 | C18 | H12 | 120.0° | 30.0° |
| N5 | N4 | C18 | H13 | 120.0° | 150.0° |
| O | C7 | N3 | H6 | 177.3° | 180.0° |
| C9 | N4 | C18 | H11 | 179.7° | 90.0° |
| C9 | N4 | C18 | H12 | 59.7° | 150.0° |
| C9 | N4 | C18 | H13 | 60.3° | 30.0° |
| C18 | N4 | C9 | H3 | 0.2° | 0.0° |
| N4 | C18 | H11 | H12 | 120.0° | 120.1° |
| N4 | C18 | H11 | H13 | 120.0° | 120.0° |
| N4 | C18 | H12 | H13 | 120.0° | 120.0° |
| H2 | C14 | C15 | H7 | 0.3° | 0.2° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | H12 | H13 | 120.0° | 119.9° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
