KWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N18 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| O22 | C13 | doub | 1.22Å | 1.22Å | |
| C8 | C13 | sing | 1.48Å | 1.47Å | |
| C8 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | O23 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C13 | N21 | sing | 1.35Å | 1.42Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| N21 | C12 | sing | 1.39Å | 1.33Å | |
| C15 | C12 | sing | 1.51Å | 1.47Å | |
| C15 | C14 | sing | 1.54Å | 1.53Å | |
| C12 | N20 | doub | 1.28Å | 1.31Å | |
| C14 | N19 | sing | 1.47Å | 1.46Å | |
| N20 | N19 | sing | 1.39Å | 1.43Å | |
| N19 | C9 | sing | 1.40Å | 1.41Å | |
| C9 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | CL25 | sing | 1.74Å | 1.72Å | |
| C10 | CL24 | sing | 1.74Å | 1.73Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C6 | N18 | 124.6° | 120.9° |
| C6 | C3 | C8 | 117.4° | 119.0° |
| C6 | C3 | H11 | 121.3° | 120.5° |
| C3 | C6 | H14 | 117.7° | 119.5° |
| C6 | N18 | C7 | 115.7° | 122.0° |
| N18 | C6 | H14 | 117.7° | 119.5° |
| C3 | C8 | C13 | 119.5° | 121.0° |
| C3 | C8 | C4 | 120.1° | 118.2° |
| C8 | C3 | H11 | 121.3° | 120.5° |
| N18 | C7 | C4 | 124.5° | 120.9° |
| N18 | C7 | H15 | 117.7° | 119.5° |
| O22 | C13 | C8 | 124.3° | 119.9° |
| O22 | C13 | N21 | 119.4° | 120.1° |
| C13 | C8 | C4 | 120.4° | 120.9° |
| C8 | C13 | N21 | 116.4° | 120.0° |
| C8 | C4 | C7 | 117.5° | 119.0° |
| C8 | C4 | H12 | 121.2° | 120.5° |
| C7 | C4 | H12 | 121.2° | 120.5° |
| C4 | C7 | H15 | 117.7° | 119.5° |
| O23 | C17 | C16 | 108.6° | 109.5° |
| O23 | C17 | H8 | 109.7° | 109.4° |
| O23 | C17 | H9 | 109.7° | 109.5° |
| C17 | O23 | H18 | 109.5° | 114.0° |
| C17 | C16 | C15 | 109.2° | 109.5° |
| C17 | C16 | H6 | 109.5° | 109.5° |
| C17 | C16 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.7° | 109.5° |
| C16 | C17 | H9 | 109.7° | 109.5° |
| C13 | N21 | C12 | 124.5° | 120.0° |
| C13 | N21 | H17 | 117.7° | 120.0° |
| C16 | C15 | C12 | 110.5° | 110.6° |
| C16 | C15 | C14 | 110.2° | 110.6° |
| C16 | C15 | H5 | 110.2° | 110.6° |
| C15 | C16 | H6 | 109.5° | 109.5° |
| C15 | C16 | H7 | 109.5° | 109.4° |
| N21 | C12 | C15 | 124.6° | 125.2° |
| N21 | C12 | N20 | 124.9° | 125.2° |
| C12 | N21 | H17 | 117.7° | 120.0° |
| C12 | C15 | C14 | 105.0° | 103.9° |
| C15 | C12 | N20 | 110.5° | 109.6° |
| C12 | C15 | H5 | 110.8° | 110.5° |
| C15 | C14 | N19 | 102.9° | 103.5° |
| C15 | C14 | H3 | 111.1° | 110.7° |
| C15 | C14 | H4 | 111.1° | 110.7° |
| C14 | C15 | H5 | 110.0° | 110.5° |
| C12 | N20 | N19 | 110.7° | 114.2° |
| C14 | N19 | N20 | 108.7° | 108.8° |
| C14 | N19 | C9 | 121.1° | 125.6° |
| N19 | C14 | H3 | 111.1° | 110.7° |
| N19 | C14 | H4 | 111.1° | 110.6° |
| N20 | N19 | C9 | 118.3° | 125.6° |
| N19 | C9 | C1 | 123.1° | 120.0° |
| N19 | C9 | C5 | 117.3° | 120.1° |
| C1 | C9 | C5 | 119.6° | 119.9° |
| C9 | C1 | C2 | 120.5° | 119.9° |
| C9 | C1 | H1 | 119.7° | 120.0° |
| C9 | C5 | C11 | 119.7° | 119.9° |
| C9 | C5 | H13 | 120.1° | 120.1° |
| C1 | C2 | C10 | 119.5° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H10 | 120.2° | 120.0° |
| C5 | C11 | C10 | 120.5° | 120.0° |
| C5 | C11 | CL25 | 120.7° | 120.0° |
| C11 | C5 | H13 | 120.2° | 120.0° |
| C2 | C10 | C11 | 120.2° | 120.1° |
| C2 | C10 | CL24 | 121.0° | 120.0° |
| C10 | C2 | H10 | 120.2° | 119.9° |
| C10 | C11 | CL25 | 118.9° | 120.0° |
| C11 | C10 | CL24 | 118.7° | 119.9° |
| H3 | C14 | H4 | 109.5° | 110.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C6 | N18 | H14 | 180.0° | 179.9° |
| C6 | C3 | C8 | H11 | 180.0° | 179.6° |
| C3 | C6 | N18 | C7 | 0.1° | 0.1° |
| C6 | C3 | C8 | C13 | 179.7° | 179.7° |
| C6 | C3 | C8 | C4 | 0.0° | 0.3° |
| N18 | C6 | C3 | C8 | 0.1° | 0.1° |
| C6 | N18 | C7 | C4 | 0.3° | 0.3° |
| N18 | C6 | C3 | H11 | 179.9° | 179.7° |
| C6 | N18 | C7 | H15 | 179.7° | 179.7° |
| C3 | C8 | C13 | O22 | 14.1° | 0.0° |
| C3 | C8 | C13 | C4 | 179.8° | 180.0° |
| C3 | C8 | C4 | C7 | 0.2° | 0.6° |
| C3 | C8 | C13 | N21 | 165.3° | 180.0° |
| C3 | C8 | C4 | H12 | 179.8° | 180.0° |
| C8 | C3 | C6 | H14 | 179.9° | 180.0° |
| N18 | C7 | C4 | C8 | 0.3° | 0.6° |
| N18 | C7 | C4 | H15 | 180.0° | 180.0° |
| N18 | C7 | C4 | H12 | 179.7° | 180.0° |
| C7 | N18 | C6 | H14 | 179.9° | 180.0° |
| O22 | C13 | C8 | N21 | 179.4° | 180.0° |
| O22 | C13 | C8 | C4 | 165.7° | 180.0° |
| O22 | C13 | N21 | C12 | 3.3° | 0.1° |
| O22 | C13 | N21 | H17 | 176.7° | 180.0° |
| C13 | C8 | C4 | C7 | 179.9° | 179.4° |
| C8 | C13 | N21 | C12 | 177.3° | 180.0° |
| C13 | C8 | C3 | H11 | 0.3° | 0.0° |
| C13 | C8 | C4 | H12 | 0.1° | 0.0° |
| C8 | C13 | N21 | H17 | 2.7° | 0.1° |
| C8 | C4 | C7 | H12 | 180.0° | 179.4° |
| C4 | C8 | C13 | N21 | 14.9° | 0.0° |
| C4 | C8 | C3 | H11 | 179.9° | 180.0° |
| C8 | C4 | C7 | H15 | 179.7° | 179.4° |
| O23 | C17 | C16 | H8 | 119.9° | 120.0° |
| O23 | C17 | C16 | H9 | 119.9° | 120.1° |
| O23 | C17 | C16 | C15 | 92.9° | 175.0° |
| O23 | C17 | C16 | H6 | 27.1° | 64.9° |
| O23 | C17 | C16 | H7 | 147.2° | 55.1° |
| O23 | C17 | H8 | H9 | 120.4° | 120.0° |
| C17 | C16 | C15 | H6 | 120.0° | 120.0° |
| C17 | C16 | C15 | H7 | 120.0° | 120.0° |
| C17 | C16 | C15 | C12 | 138.6° | 174.4° |
| C17 | C16 | C15 | C14 | 105.8° | 71.1° |
| C17 | C16 | C15 | H5 | 15.8° | 51.7° |
| C17 | C16 | H6 | H7 | 120.1° | 120.0° |
| C16 | C17 | H8 | H9 | 120.4° | 120.0° |
| C16 | C17 | O23 | H18 | 180.0° | 180.0° |
| C13 | N21 | C12 | H17 | 180.0° | 179.9° |
| C13 | N21 | C12 | C15 | 36.2° | 175.1° |
| C13 | N21 | C12 | N20 | 145.0° | 5.3° |
| C16 | C15 | C12 | N21 | 51.4° | 61.1° |
| C16 | C15 | C12 | C14 | 118.8° | 118.7° |
| C16 | C15 | C12 | H5 | 122.5° | 122.8° |
| C16 | C15 | C14 | H5 | 121.8° | 122.8° |
| C16 | C15 | C12 | N20 | 127.5° | 118.6° |
| C16 | C15 | C14 | N19 | 132.9° | 118.6° |
| C16 | C15 | C14 | H3 | 108.1° | 122.8° |
| C16 | C15 | C14 | H4 | 14.0° | 0.0° |
| C15 | C16 | H6 | H7 | 120.1° | 120.0° |
| C15 | C16 | C17 | H8 | 147.3° | 55.1° |
| C15 | C16 | C17 | H9 | 27.0° | 64.9° |
| N21 | C12 | C15 | N20 | 178.9° | 179.6° |
| N21 | C12 | C15 | C14 | 170.2° | 179.7° |
| N21 | C12 | N20 | N19 | 179.4° | 179.7° |
| N21 | C12 | C15 | H5 | 71.1° | 61.8° |
| C12 | C15 | C14 | H5 | 119.2° | 118.6° |
| C12 | C15 | C14 | N19 | 13.9° | 0.1° |
| C15 | C12 | N20 | N19 | 0.5° | 0.1° |
| C12 | C15 | C14 | H3 | 132.8° | 118.5° |
| C12 | C15 | C14 | H4 | 105.1° | 118.6° |
| C12 | C15 | C16 | H6 | 101.4° | 54.4° |
| C12 | C15 | C16 | H7 | 18.6° | 65.6° |
| C15 | C12 | N21 | H17 | 143.8° | 4.8° |
| C14 | C15 | C12 | N20 | 8.7° | 0.1° |
| C15 | C14 | N19 | H3 | 118.9° | 118.6° |
| C15 | C14 | N19 | H4 | 118.9° | 118.6° |
| C15 | C14 | N19 | N20 | 14.6° | 0.0° |
| C15 | C14 | N19 | C9 | 156.6° | 180.0° |
| C15 | C14 | H3 | H4 | 123.0° | 123.0° |
| C14 | C15 | C16 | H6 | 14.1° | 168.9° |
| C14 | C15 | C16 | H7 | 134.2° | 48.9° |
| C12 | N20 | N19 | C14 | 10.2° | 0.0° |
| C12 | N20 | N19 | C9 | 153.4° | 180.0° |
| N20 | C12 | C15 | H5 | 110.0° | 118.6° |
| N20 | C12 | N21 | H17 | 35.0° | 174.8° |
| C14 | N19 | N20 | C9 | 143.2° | 180.0° |
| C14 | N19 | C9 | C1 | 24.5° | 180.0° |
| C14 | N19 | C9 | C5 | 156.5° | 0.0° |
| N19 | C14 | H3 | H4 | 123.1° | 122.9° |
| N19 | C14 | C15 | H5 | 105.3° | 118.6° |
| N20 | N19 | C9 | C1 | 163.0° | 0.0° |
| N20 | N19 | C9 | C5 | 18.0° | 180.0° |
| N20 | N19 | C14 | H3 | 133.6° | 118.5° |
| N20 | N19 | C14 | H4 | 104.3° | 118.6° |
| N19 | C9 | C1 | C5 | 179.0° | 180.0° |
| N19 | C9 | C1 | C2 | 179.3° | 180.0° |
| N19 | C9 | C5 | C11 | 179.8° | 179.5° |
| N19 | C9 | C1 | H1 | 0.7° | 0.3° |
| C9 | N19 | C14 | H3 | 84.4° | 61.5° |
| C9 | N19 | C14 | H4 | 37.7° | 61.4° |
| N19 | C9 | C5 | H13 | 0.2° | 0.3° |
| C9 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C9 | C5 | C11 | 0.7° | 0.5° |
| C9 | C1 | C2 | C10 | 0.3° | 0.3° |
| C9 | C1 | C2 | H10 | 179.7° | 179.8° |
| C1 | C9 | C5 | H13 | 179.3° | 179.7° |
| C5 | C9 | C1 | C2 | 0.3° | 0.0° |
| C9 | C5 | C11 | H13 | 180.0° | 179.2° |
| C9 | C5 | C11 | C10 | 0.6° | 0.8° |
| C9 | C5 | C11 | CL25 | 179.7° | 179.7° |
| C5 | C9 | C1 | H1 | 179.7° | 179.7° |
| C1 | C2 | C10 | H10 | 180.0° | 180.0° |
| C1 | C2 | C10 | C11 | 0.5° | 0.0° |
| C1 | C2 | C10 | CL24 | 179.6° | 180.0° |
| C5 | C11 | C10 | C2 | 0.0° | 0.5° |
| C5 | C11 | C10 | CL25 | 179.8° | 179.5° |
| C5 | C11 | C10 | CL24 | 179.2° | 179.5° |
| C2 | C10 | C11 | CL24 | 179.2° | 180.0° |
| C2 | C10 | C11 | CL25 | 179.7° | 180.0° |
| C10 | C2 | C1 | H1 | 179.7° | 180.0° |
| C11 | C10 | C2 | H10 | 179.6° | 180.0° |
| C10 | C11 | C5 | H13 | 179.4° | 180.0° |
| CL25 | C11 | C10 | CL24 | 0.6° | 0.0° |
| CL25 | C11 | C5 | H13 | 0.3° | 0.5° |
| CL24 | C10 | C2 | H10 | 0.4° | 0.0° |
| H1 | C1 | C2 | H10 | 0.3° | 0.1° |
| H3 | C14 | C15 | H5 | 13.6° | 0.0° |
| H4 | C14 | C15 | H5 | 135.7° | 122.8° |
| H5 | C15 | C16 | H6 | 135.8° | 68.4° |
| H5 | C15 | C16 | H7 | 104.1° | 171.7° |
| H6 | C16 | C17 | H8 | 92.8° | 175.1° |
| H6 | C16 | C17 | H9 | 147.0° | 55.1° |
| H7 | C16 | C17 | H8 | 27.3° | 64.9° |
| H7 | C16 | C17 | H9 | 92.9° | 175.1° |
| H8 | C17 | O23 | H18 | 60.2° | 60.0° |
| H9 | C17 | O23 | H18 | 60.1° | 60.0° |
| H11 | C3 | C6 | H14 | 0.1° | 0.4° |
| H12 | C4 | C7 | H15 | 0.3° | 0.0° |
