KWW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N2 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.35Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C8 | C | sing | 1.47Å | 1.52Å | |
| C8 | C12 | sing | 1.47Å | 1.45Å | Aromatic |
| C | N | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N3 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.73Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C11 | C10 | 112.4° | 109.5° |
| N2 | C11 | H12 | 108.8° | 109.4° |
| N2 | C11 | H13 | 108.8° | 109.4° |
| C11 | N2 | H16 | 109.5° | 111.0° |
| C11 | N2 | H17 | 109.5° | 111.0° |
| C11 | C10 | N1 | 112.7° | 109.5° |
| C11 | C10 | H1 | 108.7° | 109.5° |
| C11 | C10 | H2 | 108.7° | 109.5° |
| C10 | C11 | H12 | 108.7° | 109.4° |
| C10 | C11 | H13 | 108.7° | 109.6° |
| C10 | N1 | C9 | 129.1° | 125.1° |
| C10 | N1 | N3 | 118.1° | 125.2° |
| N1 | C10 | H1 | 108.6° | 109.5° |
| N1 | C10 | H2 | 108.7° | 109.5° |
| N1 | C9 | C8 | 107.3° | 107.9° |
| C9 | N1 | N3 | 112.8° | 109.7° |
| N1 | C9 | H11 | 126.4° | 126.1° |
| C9 | C8 | C | 117.0° | 126.8° |
| C9 | C8 | C12 | 104.2° | 106.4° |
| C8 | C9 | H11 | 126.4° | 126.0° |
| N1 | N3 | C12 | 105.7° | 109.1° |
| O | C | C8 | 120.0° | 119.9° |
| O | C | N | 122.1° | 120.0° |
| C | C8 | C12 | 138.1° | 126.9° |
| C8 | C | N | 117.9° | 120.0° |
| C8 | C12 | N3 | 110.0° | 107.0° |
| C8 | C12 | C13 | 133.2° | 126.5° |
| C | N | C1 | 121.7° | 120.0° |
| C | N | H19 | 119.1° | 120.0° |
| N | C1 | C2 | 114.5° | 109.5° |
| N | C1 | H4 | 108.2° | 109.5° |
| N | C1 | H5 | 108.2° | 109.4° |
| C1 | N | H19 | 119.1° | 120.0° |
| N3 | C12 | C13 | 116.7° | 126.5° |
| C1 | C2 | C7 | 122.1° | 120.1° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | H4 | 108.2° | 109.6° |
| C2 | C1 | H5 | 108.2° | 109.4° |
| C12 | C13 | C14 | 119.4° | 120.1° |
| C12 | C13 | C18 | 121.7° | 120.1° |
| C14 | C13 | C18 | 118.5° | 119.8° |
| C13 | C14 | C15 | 120.7° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.1° |
| C13 | C18 | C17 | 120.2° | 119.9° |
| C13 | C18 | H15 | 119.9° | 120.1° |
| C7 | C2 | C3 | 118.2° | 120.0° |
| C2 | C7 | C6 | 120.8° | 120.0° |
| C2 | C7 | H10 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H6 | 119.6° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C14 | C15 | H3 | 120.1° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C7 | C6 | H9 | 119.9° | 119.9° |
| C6 | C7 | H10 | 119.6° | 120.0° |
| C18 | C17 | C16 | 120.6° | 120.1° |
| C18 | C17 | CL1 | 119.6° | 119.9° |
| C17 | C18 | H15 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C4 | C3 | H6 | 119.6° | 120.0° |
| C3 | C4 | H7 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.2° |
| C15 | C16 | CL | 120.1° | 119.9° |
| C16 | C15 | H3 | 120.0° | 119.9° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C6 | C5 | H8 | 120.3° | 120.0° |
| C5 | C6 | H9 | 119.9° | 120.1° |
| C16 | C17 | CL1 | 119.6° | 119.9° |
| C17 | C16 | CL | 119.9° | 119.9° |
| C5 | C4 | H7 | 119.7° | 120.1° |
| C4 | C5 | H8 | 120.2° | 119.9° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H16 | N2 | H17 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C10 | H12 | 120.4° | 119.9° |
| N2 | C11 | C10 | H13 | 120.4° | 120.0° |
| N2 | C11 | C10 | N1 | 85.5° | 180.0° |
| N2 | C11 | C10 | H1 | 154.0° | 60.0° |
| N2 | C11 | C10 | H2 | 35.0° | 60.0° |
| N2 | C11 | H12 | H13 | 118.7° | 120.0° |
| C11 | N2 | H16 | H17 | 120.0° | 124.0° |
| C11 | C10 | N1 | H1 | 120.5° | 120.0° |
| C11 | C10 | N1 | H2 | 120.5° | 120.0° |
| C11 | C10 | N1 | C9 | 13.8° | 125.0° |
| C11 | C10 | N1 | N3 | 165.9° | 54.7° |
| C11 | C10 | H1 | H2 | 118.5° | 120.0° |
| C10 | C11 | H12 | H13 | 118.7° | 120.1° |
| C10 | C11 | N2 | H16 | 180.0° | 179.9° |
| C10 | C11 | N2 | H17 | 60.0° | 56.0° |
| C10 | N1 | C9 | N3 | 179.7° | 179.7° |
| C10 | N1 | C9 | C8 | 178.3° | 180.0° |
| C10 | N1 | N3 | C12 | 179.4° | 179.8° |
| N1 | C10 | H1 | H2 | 118.5° | 120.0° |
| C10 | N1 | C9 | H11 | 1.7° | 0.3° |
| N1 | C10 | C11 | H12 | 34.9° | 60.1° |
| N1 | C10 | C11 | H13 | 154.1° | 60.0° |
| N1 | C9 | C8 | H11 | 180.0° | 179.7° |
| N1 | C9 | C8 | C | 170.9° | 180.0° |
| N1 | C9 | C8 | C12 | 1.8° | 0.0° |
| C9 | N1 | N3 | C12 | 0.4° | 0.5° |
| C9 | N1 | C10 | H1 | 106.7° | 5.0° |
| C9 | N1 | C10 | H2 | 134.3° | 115.0° |
| C8 | C9 | N1 | N3 | 1.5° | 0.3° |
| C9 | C8 | C | O | 36.2° | 180.0° |
| C9 | C8 | C | C12 | 169.3° | 179.9° |
| C9 | C8 | C | N | 143.4° | 0.1° |
| C9 | C8 | C12 | N3 | 1.6° | 0.3° |
| C9 | C8 | C12 | C13 | 179.0° | 180.0° |
| N1 | N3 | C12 | C8 | 0.8° | 0.4° |
| N1 | N3 | C12 | C13 | 179.7° | 179.8° |
| N3 | N1 | C10 | H1 | 73.6° | 174.7° |
| N3 | N1 | C10 | H2 | 45.4° | 65.3° |
| N3 | N1 | C9 | H11 | 178.5° | 180.0° |
| O | C | C8 | N | 179.6° | 179.9° |
| O | C | C8 | C12 | 133.1° | 0.0° |
| O | C | N | C1 | 17.1° | 0.1° |
| O | C | N | H19 | 162.9° | 180.0° |
| C8 | C | N | C1 | 163.3° | 180.0° |
| C | C8 | C12 | N3 | 168.6° | 179.7° |
| C | C8 | C12 | C13 | 10.9° | 0.0° |
| C | C8 | C9 | H11 | 9.1° | 0.3° |
| C8 | C | N | H19 | 16.7° | 0.1° |
| C12 | C8 | C | N | 47.3° | 180.0° |
| C8 | C12 | N3 | C13 | 179.5° | 179.7° |
| C8 | C12 | C13 | C14 | 163.4° | 145.0° |
| C8 | C12 | C13 | C18 | 23.7° | 35.3° |
| C12 | C8 | C9 | H11 | 178.2° | 179.7° |
| C | N | C1 | H19 | 180.0° | 179.9° |
| C | N | C1 | C2 | 71.9° | 180.0° |
| C | N | C1 | H4 | 48.8° | 59.9° |
| C | N | C1 | H5 | 167.3° | 60.1° |
| N | C1 | C2 | H4 | 120.8° | 120.1° |
| N | C1 | C2 | H5 | 120.7° | 119.9° |
| N | C1 | C2 | C7 | 60.1° | 90.0° |
| N | C1 | C2 | C3 | 120.4° | 89.8° |
| N | C1 | H4 | H5 | 117.7° | 119.9° |
| N3 | C12 | C13 | C14 | 17.2° | 35.3° |
| N3 | C12 | C13 | C18 | 155.6° | 144.4° |
| C1 | C2 | C7 | C3 | 179.5° | 179.8° |
| C1 | C2 | C7 | C6 | 178.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C1 | H4 | H5 | 117.7° | 120.0° |
| C1 | C2 | C3 | H6 | 0.2° | 0.0° |
| C1 | C2 | C7 | H10 | 1.2° | 0.0° |
| C2 | C1 | N | H19 | 108.1° | 0.1° |
| C12 | C13 | C14 | C18 | 173.1° | 179.7° |
| C12 | C13 | C14 | C15 | 171.6° | 180.0° |
| C12 | C13 | C18 | C17 | 170.3° | 179.9° |
| C12 | C13 | C14 | H14 | 8.4° | 0.0° |
| C12 | C13 | C18 | H15 | 9.7° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 2.6° | 0.2° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H3 | 179.6° | 179.7° |
| C14 | C13 | C18 | H15 | 177.4° | 179.7° |
| C18 | C13 | C14 | C15 | 1.5° | 0.2° |
| C13 | C18 | C17 | H15 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 2.7° | 0.1° |
| C13 | C18 | C17 | CL1 | 172.6° | 179.7° |
| C18 | C13 | C14 | H14 | 178.5° | 179.8° |
| C2 | C7 | C6 | H10 | 180.0° | 179.8° |
| C7 | C2 | C3 | C4 | 0.8° | 0.2° |
| C2 | C7 | C6 | C5 | 0.9° | 0.5° |
| C7 | C2 | C1 | H4 | 60.7° | 150.0° |
| C7 | C2 | C1 | H5 | 179.2° | 30.0° |
| C7 | C2 | C3 | H6 | 179.2° | 179.8° |
| C2 | C7 | C6 | H9 | 179.1° | 179.7° |
| C3 | C2 | C7 | C6 | 1.8° | 0.5° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | H4 | 118.8° | 30.3° |
| C3 | C2 | C1 | H5 | 0.3° | 150.3° |
| C2 | C3 | C4 | H7 | 178.9° | 180.0° |
| C3 | C2 | C7 | H10 | 178.2° | 179.7° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | CL | 178.7° | 179.7° |
| C7 | C6 | C5 | H9 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 0.9° | 0.2° |
| C7 | C6 | C5 | H8 | 179.0° | 179.8° |
| C18 | C17 | C16 | C15 | 1.5° | 0.3° |
| C18 | C17 | C16 | CL1 | 175.3° | 179.7° |
| C18 | C17 | C16 | CL | 177.6° | 179.7° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H8 | 178.1° | 179.9° |
| C15 | C16 | C17 | CL | 179.1° | 180.0° |
| C15 | C16 | C17 | CL1 | 173.7° | 180.0° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C6 | C5 | C4 | H8 | 180.0° | 179.9° |
| C6 | C5 | C4 | H7 | 178.1° | 180.0° |
| C5 | C6 | C7 | H10 | 179.1° | 179.7° |
| C17 | C16 | C15 | H3 | 179.6° | 180.0° |
| C16 | C17 | C18 | H15 | 177.3° | 180.0° |
| CL1 | C17 | C16 | CL | 7.2° | 0.0° |
| CL1 | C17 | C18 | H15 | 7.4° | 0.4° |
| C5 | C4 | C3 | H6 | 178.9° | 180.0° |
| C4 | C5 | C6 | H9 | 179.0° | 179.9° |
| CL | C16 | C15 | H3 | 1.3° | 0.0° |
| H1 | C10 | C11 | H12 | 85.5° | 60.0° |
| H1 | C10 | C11 | H13 | 33.6° | 180.0° |
| H2 | C10 | C11 | H12 | 155.4° | 180.0° |
| H2 | C10 | C11 | H13 | 85.5° | 60.0° |
| H3 | C15 | C14 | H14 | 0.4° | 0.3° |
| H4 | C1 | N | H19 | 131.2° | 120.0° |
| H5 | C1 | N | H19 | 12.7° | 120.0° |
| H6 | C3 | C4 | H7 | 1.1° | 0.0° |
| H7 | C4 | C5 | H8 | 1.9° | 0.1° |
| H8 | C5 | C6 | H9 | 1.0° | 0.0° |
| H9 | C6 | C7 | H10 | 0.9° | 0.1° |
| H12 | C11 | N2 | H16 | 59.6° | 60.0° |
| H12 | C11 | N2 | H17 | 60.4° | 176.0° |
| H13 | C11 | N2 | H16 | 59.6° | 60.0° |
| H13 | C11 | N2 | H17 | 179.6° | 64.1° |
