KRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| O | C12 | doub | 1.21Å | 1.24Å | |
| C6 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.35Å | 1.36Å | |
| C5 | N3 | sing | 1.40Å | 1.34Å | |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N2 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | N | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.49Å | |
| C3 | N | sing | 1.33Å | 1.41Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.47Å | |
| C18 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.35Å | Aromatic |
| CL | C17 | sing | 1.74Å | 1.76Å | |
| C17 | C16 | doub | 1.38Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C11 | C12 | 109.8° | 109.5° |
| C11 | C8 | C7 | 120.0° | 119.9° |
| C11 | C8 | C9 | 120.2° | 119.9° |
| C8 | C11 | H15 | 109.4° | 109.5° |
| C8 | C11 | H16 | 109.4° | 109.5° |
| C11 | C12 | O | 120.1° | 120.0° |
| C11 | C12 | N4 | 114.9° | 120.0° |
| C12 | C11 | H15 | 109.4° | 109.4° |
| C12 | C11 | H16 | 109.4° | 109.5° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | H13 | 119.7° | 119.9° |
| C7 | C6 | H14 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.1° |
| C8 | C7 | H13 | 119.8° | 120.0° |
| O | C12 | N4 | 124.9° | 120.0° |
| C6 | C5 | N3 | 117.0° | 120.1° |
| C6 | C5 | C10 | 119.8° | 119.9° |
| C5 | C6 | H14 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C8 | C9 | H12 | 119.7° | 120.0° |
| C12 | N4 | H17 | 120.0° | 120.1° |
| C12 | N4 | H18 | 120.0° | 120.0° |
| N3 | C5 | C10 | 123.1° | 120.1° |
| C5 | N3 | C4 | 122.9° | 120.0° |
| C5 | N3 | H10 | 118.5° | 120.0° |
| C5 | C10 | C9 | 118.9° | 119.9° |
| C5 | C10 | H11 | 120.6° | 120.0° |
| C9 | C10 | H11 | 120.5° | 120.1° |
| C10 | C9 | H12 | 119.7° | 119.9° |
| N3 | C4 | N2 | 117.0° | 120.1° |
| N3 | C4 | N1 | 122.3° | 120.0° |
| C4 | N3 | H10 | 118.5° | 120.0° |
| N2 | C4 | N1 | 120.4° | 119.9° |
| C4 | N2 | C2 | 124.5° | 120.1° |
| C4 | N1 | C3 | 116.8° | 119.8° |
| N2 | C2 | C1 | 117.6° | 119.9° |
| N2 | C2 | N | 118.2° | 120.2° |
| N1 | C3 | N | 122.5° | 119.9° |
| N1 | C3 | C13 | 118.8° | 120.0° |
| C1 | C2 | N | 124.0° | 119.9° |
| C2 | C1 | C | 114.2° | 109.5° |
| C2 | C1 | H5 | 108.3° | 109.4° |
| C2 | C1 | H6 | 108.3° | 109.4° |
| C2 | N | C3 | 117.5° | 120.1° |
| C | C1 | H5 | 108.3° | 109.5° |
| C | C1 | H6 | 108.3° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.4° | 109.5° |
| C1 | C | H9 | 109.4° | 109.5° |
| N | C3 | C13 | 118.5° | 120.0° |
| C3 | C13 | C18 | 119.3° | 120.1° |
| C3 | C13 | C14 | 119.9° | 120.1° |
| C13 | C18 | C17 | 119.8° | 119.9° |
| C18 | C13 | C14 | 120.5° | 119.8° |
| C13 | C18 | H4 | 120.1° | 120.1° |
| C18 | C17 | CL | 120.4° | 119.9° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C17 | C18 | H4 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.3° | 119.9° |
| C13 | C14 | H3 | 120.4° | 120.1° |
| CL | C17 | C16 | 119.5° | 119.9° |
| C17 | C16 | C15 | 118.7° | 120.2° |
| C17 | C16 | H1 | 120.7° | 119.9° |
| C14 | C15 | C16 | 121.5° | 120.1° |
| C14 | C15 | H2 | 119.2° | 119.9° |
| C15 | C14 | H3 | 120.4° | 120.1° |
| C15 | C16 | H1 | 120.7° | 119.9° |
| C16 | C15 | H2 | 119.3° | 119.9° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | N4 | H18 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C11 | C12 | H15 | 120.0° | 120.0° |
| C8 | C11 | C12 | H16 | 120.0° | 120.0° |
| C11 | C8 | C7 | C6 | 179.0° | 179.7° |
| C11 | C8 | C7 | C9 | 177.9° | 180.0° |
| C8 | C11 | C12 | O | 82.8° | 0.0° |
| C8 | C11 | C12 | N4 | 96.9° | 180.0° |
| C11 | C8 | C9 | C10 | 177.5° | 180.0° |
| C11 | C8 | C9 | H12 | 2.5° | 0.0° |
| C11 | C8 | C7 | H13 | 1.0° | 0.3° |
| C8 | C11 | H15 | H16 | 119.9° | 120.0° |
| C12 | C11 | C8 | C7 | 77.0° | 90.0° |
| C11 | C12 | O | N4 | 179.7° | 179.9° |
| C12 | C11 | C8 | C9 | 105.1° | 90.0° |
| C12 | C11 | H15 | H16 | 119.9° | 120.0° |
| C11 | C12 | N4 | H17 | 179.7° | 0.0° |
| C11 | C12 | N4 | H18 | 0.3° | 180.0° |
| C6 | C7 | C8 | H13 | 180.0° | 179.4° |
| C7 | C6 | C5 | H14 | 180.0° | 179.4° |
| C6 | C7 | C8 | C9 | 1.0° | 0.3° |
| C7 | C6 | C5 | N3 | 176.8° | 179.7° |
| C7 | C6 | C5 | C10 | 0.2° | 0.6° |
| C8 | C7 | C6 | C5 | 1.4° | 0.6° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H12 | 179.5° | 180.0° |
| C8 | C7 | C6 | H14 | 178.6° | 180.0° |
| C7 | C8 | C11 | H15 | 43.1° | 30.0° |
| C7 | C8 | C11 | H16 | 163.0° | 150.0° |
| O | C12 | C11 | H15 | 37.3° | 120.0° |
| O | C12 | C11 | H16 | 157.2° | 120.0° |
| O | C12 | N4 | H17 | 0.0° | 179.9° |
| O | C12 | N4 | H18 | 180.0° | 0.1° |
| C6 | C5 | N3 | C10 | 176.4° | 179.7° |
| C6 | C5 | C10 | C9 | 1.3° | 0.3° |
| C6 | C5 | N3 | C4 | 132.3° | 142.3° |
| C6 | C5 | N3 | H10 | 47.7° | 37.7° |
| C6 | C5 | C10 | H11 | 178.7° | 179.7° |
| C5 | C6 | C7 | H13 | 178.6° | 180.0° |
| C8 | C9 | C10 | C5 | 1.6° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | H11 | 178.4° | 180.0° |
| C9 | C8 | C7 | H13 | 179.0° | 179.7° |
| C9 | C8 | C11 | H15 | 134.8° | 150.0° |
| C9 | C8 | C11 | H16 | 15.0° | 30.0° |
| N4 | C12 | C11 | H15 | 143.0° | 60.0° |
| N4 | C12 | C11 | H16 | 23.1° | 60.0° |
| C12 | N4 | H17 | H18 | 180.0° | 180.0° |
| N3 | C5 | C10 | C9 | 175.1° | 180.0° |
| C5 | N3 | C4 | H10 | 180.0° | 180.0° |
| C5 | N3 | C4 | N2 | 153.5° | 174.4° |
| C5 | N3 | C4 | N1 | 20.8° | 5.9° |
| N3 | C5 | C10 | H11 | 4.9° | 0.0° |
| N3 | C5 | C6 | H14 | 3.2° | 0.3° |
| C5 | C10 | C9 | H11 | 180.0° | 180.0° |
| C10 | C5 | N3 | C4 | 44.2° | 38.0° |
| C10 | C5 | N3 | H10 | 135.8° | 142.0° |
| C5 | C10 | C9 | H12 | 178.4° | 180.0° |
| C10 | C5 | C6 | H14 | 179.8° | 180.0° |
| N3 | C4 | N2 | N1 | 174.3° | 179.8° |
| N3 | C4 | N2 | C2 | 176.1° | 180.0° |
| N3 | C4 | N1 | C3 | 175.8° | 179.7° |
| N2 | C4 | N1 | C3 | 1.8° | 0.0° |
| C4 | N2 | C2 | C1 | 175.3° | 180.0° |
| C4 | N2 | C2 | N | 1.0° | 0.6° |
| N2 | C4 | N3 | H10 | 26.5° | 5.7° |
| N1 | C4 | N2 | C2 | 1.7° | 0.3° |
| C4 | N1 | C3 | N | 0.8° | 0.0° |
| C4 | N1 | C3 | C13 | 175.5° | 179.7° |
| N1 | C4 | N3 | H10 | 159.2° | 174.1° |
| N2 | C2 | C1 | N | 173.9° | 179.5° |
| N2 | C2 | C1 | C | 149.6° | 90.0° |
| N2 | C2 | N | C3 | 3.4° | 0.6° |
| N2 | C2 | C1 | H5 | 89.8° | 150.0° |
| N2 | C2 | C1 | H6 | 28.9° | 30.0° |
| N1 | C3 | N | C2 | 3.4° | 0.3° |
| N1 | C3 | N | C13 | 174.7° | 179.7° |
| N1 | C3 | C13 | C18 | 53.5° | 0.3° |
| N1 | C3 | C13 | C14 | 132.5° | 179.2° |
| C2 | C1 | C | H5 | 120.7° | 120.0° |
| C2 | C1 | C | H6 | 120.7° | 120.0° |
| C1 | C2 | N | C3 | 177.3° | 180.0° |
| C2 | C1 | H5 | H6 | 117.8° | 119.9° |
| C2 | C1 | C | H7 | 180.0° | 60.0° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | C1 | C | H9 | 60.0° | 180.0° |
| N | C2 | C1 | C | 36.6° | 90.5° |
| C2 | N | C3 | C13 | 178.2° | 180.0° |
| N | C2 | C1 | H5 | 84.1° | 29.5° |
| N | C2 | C1 | H6 | 157.3° | 149.4° |
| C | C1 | H5 | H6 | 117.8° | 120.1° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.1° |
| N | C3 | C13 | C18 | 121.4° | 180.0° |
| N | C3 | C13 | C14 | 52.6° | 0.6° |
| C3 | C13 | C18 | C14 | 174.0° | 179.4° |
| C3 | C13 | C18 | C17 | 176.1° | 180.0° |
| C3 | C13 | C14 | C15 | 177.9° | 179.7° |
| C3 | C13 | C14 | H3 | 2.1° | 0.4° |
| C3 | C13 | C18 | H4 | 3.9° | 0.6° |
| C13 | C18 | C17 | H4 | 180.0° | 179.4° |
| C13 | C18 | C17 | CL | 179.2° | 179.7° |
| C13 | C18 | C17 | C16 | 0.6° | 0.6° |
| C18 | C13 | C14 | C15 | 4.0° | 0.3° |
| C18 | C13 | C14 | H3 | 176.0° | 179.8° |
| C17 | C18 | C13 | C14 | 2.1° | 0.6° |
| C18 | C17 | CL | C16 | 179.8° | 179.7° |
| C18 | C17 | C16 | C15 | 1.3° | 0.3° |
| C18 | C17 | C16 | H1 | 178.7° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 3.3° | 0.0° |
| C13 | C14 | C15 | H2 | 176.7° | 180.0° |
| C14 | C13 | C18 | H4 | 177.9° | 180.0° |
| CL | C17 | C16 | C15 | 178.5° | 180.0° |
| CL | C17 | C16 | H1 | 1.5° | 0.0° |
| CL | C17 | C18 | H4 | 0.8° | 0.3° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 179.4° | 180.0° |
| C16 | C17 | C18 | H4 | 179.4° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | H1 | 179.4° | 180.0° |
| C16 | C15 | C14 | H3 | 176.7° | 180.0° |
| H1 | C16 | C15 | H2 | 0.6° | 0.0° |
| H2 | C15 | C14 | H3 | 3.3° | 0.1° |
| H5 | C1 | C | H7 | 59.3° | NaN° |
| H5 | C1 | C | H8 | 179.3° | 60.0° |
| H5 | C1 | C | H9 | 60.7° | 60.0° |
| H6 | C1 | C | H7 | 59.3° | 60.0° |
| H6 | C1 | C | H8 | 60.7° | 180.0° |
| H6 | C1 | C | H9 | 179.3° | 60.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H11 | C10 | C9 | H12 | 1.6° | 0.1° |
| H13 | C7 | C6 | H14 | 1.4° | 0.6° |
