KW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C42 | doub | 1.21Å | 1.23Å | |
| C42 | N40 | sing | 1.35Å | 1.35Å | |
| C42 | N34 | sing | 1.34Å | 1.38Å | |
| N40 | C37 | sing | 1.47Å | 1.45Å | |
| C31 | N34 | sing | 1.46Å | 1.45Å | |
| C31 | C29 | sing | 1.51Å | 1.52Å | |
| N34 | C35 | sing | 1.35Å | 1.41Å | |
| N27 | C29 | sing | 1.35Å | 1.35Å | |
| N27 | C26 | sing | 1.40Å | 1.42Å | |
| C29 | O30 | doub | 1.21Å | 1.23Å | |
| C44 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C44 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C35 | sing | 1.52Å | 1.50Å | |
| C26 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | O36 | doub | 1.21Å | 1.23Å | |
| C46 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C48 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C48 | BR1 | sing | 1.89Å | 1.90Å | |
| C23 | S20 | sing | 1.76Å | 1.79Å | |
| O21 | S20 | doub | 1.42Å | 1.43Å | |
| C13 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | N16 | sing | 1.47Å | 1.47Å | |
| C10 | C07 | sing | 1.53Å | 1.52Å | |
| S20 | N16 | sing | 1.66Å | 1.63Å | |
| S20 | O22 | doub | 1.42Å | 1.43Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| C07 | C05 | sing | 1.53Å | 1.52Å | |
| C17 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C01 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C37 | H17 | sing | 1.09Å | 1.10Å | |
| C44 | H18 | sing | 1.08Å | 1.08Å | |
| C46 | H19 | sing | 1.08Å | 1.08Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| N40 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C42 | N40 | 127.4° | 123.8° |
| O43 | C42 | N34 | 124.9° | 123.8° |
| N40 | C42 | N34 | 107.6° | 112.5° |
| C42 | N40 | C37 | 113.0° | 106.6° |
| C42 | N40 | H21 | 123.5° | 126.7° |
| C42 | N34 | C31 | 124.3° | 124.2° |
| C42 | N34 | C35 | 110.9° | 111.7° |
| N40 | C37 | C35 | 102.0° | 103.6° |
| N40 | C37 | H17 | 111.3° | 110.6° |
| N40 | C37 | H20 | 111.3° | 110.7° |
| C37 | N40 | H21 | 123.5° | 126.7° |
| N34 | C31 | C29 | 115.7° | 109.5° |
| C31 | N34 | C35 | 124.7° | 124.2° |
| N34 | C31 | H15 | 107.9° | 109.5° |
| N34 | C31 | H16 | 107.9° | 109.5° |
| C31 | C29 | N27 | 113.7° | 120.0° |
| C31 | C29 | O30 | 121.7° | 120.0° |
| C29 | C31 | H15 | 107.9° | 109.4° |
| C29 | C31 | H16 | 107.9° | 109.4° |
| N34 | C35 | C37 | 106.4° | 105.7° |
| N34 | C35 | O36 | 125.0° | 127.2° |
| C29 | N27 | C26 | 129.0° | 120.0° |
| N27 | C29 | O30 | 124.6° | 120.0° |
| C29 | N27 | H14 | 115.5° | 120.0° |
| N27 | C26 | C44 | 117.7° | 120.1° |
| N27 | C26 | C24 | 122.8° | 120.0° |
| C26 | N27 | H14 | 115.5° | 120.0° |
| C26 | C44 | C46 | 120.4° | 120.0° |
| C44 | C26 | C24 | 119.5° | 119.8° |
| C26 | C44 | H18 | 119.8° | 120.0° |
| C44 | C46 | C48 | 120.0° | 120.0° |
| C46 | C44 | H18 | 119.8° | 120.0° |
| C44 | C46 | H19 | 120.0° | 120.0° |
| C37 | C35 | O36 | 128.5° | 127.1° |
| C35 | C37 | H17 | 111.3° | 110.6° |
| C35 | C37 | H20 | 111.3° | 110.6° |
| C26 | C24 | C23 | 120.6° | 119.9° |
| C26 | C24 | H7 | 119.7° | 120.0° |
| C46 | C48 | C23 | 120.1° | 120.2° |
| C46 | C48 | BR1 | 116.8° | 119.9° |
| C48 | C46 | H19 | 120.0° | 120.0° |
| C24 | C23 | C48 | 119.3° | 120.0° |
| C24 | C23 | S20 | 117.0° | 120.0° |
| C23 | C24 | H7 | 119.7° | 120.0° |
| C23 | C48 | BR1 | 123.0° | 119.9° |
| C48 | C23 | S20 | 123.7° | 120.0° |
| C23 | S20 | O21 | 106.6° | 106.4° |
| C23 | S20 | N16 | 110.2° | 107.2° |
| C23 | S20 | O22 | 107.9° | 106.4° |
| O21 | S20 | N16 | 106.1° | 106.4° |
| O21 | S20 | O22 | 119.5° | 123.2° |
| C10 | C13 | N16 | 108.4° | 108.8° |
| C13 | C10 | C07 | 110.2° | 109.3° |
| C13 | C10 | H1 | 109.3° | 109.5° |
| C13 | C10 | H2 | 109.3° | 109.5° |
| C10 | C13 | H3 | 109.7° | 109.5° |
| C10 | C13 | H4 | 109.7° | 109.6° |
| C13 | N16 | S20 | 118.6° | 120.6° |
| C13 | N16 | C17 | 112.7° | 118.7° |
| N16 | C13 | H3 | 109.7° | 109.6° |
| N16 | C13 | H4 | 109.7° | 109.6° |
| C10 | C07 | C05 | 111.2° | 109.6° |
| C07 | C10 | H1 | 109.3° | 109.5° |
| C07 | C10 | H2 | 109.3° | 109.5° |
| C10 | C07 | H12 | 109.0° | 109.5° |
| C10 | C07 | H13 | 109.1° | 109.4° |
| N16 | S20 | O22 | 106.3° | 106.4° |
| S20 | N16 | C17 | 120.3° | 120.6° |
| N16 | C17 | C05 | 109.8° | 108.8° |
| N16 | C17 | H5 | 109.4° | 109.6° |
| N16 | C17 | H6 | 109.4° | 109.7° |
| C07 | C05 | C17 | 109.5° | 109.3° |
| C07 | C05 | C01 | 111.6° | 109.6° |
| C07 | C05 | H11 | 108.4° | 109.5° |
| C05 | C07 | H12 | 109.1° | 109.4° |
| C05 | C07 | H13 | 109.0° | 109.4° |
| C17 | C05 | C01 | 110.5° | 109.5° |
| C05 | C17 | H5 | 109.4° | 109.6° |
| C05 | C17 | H6 | 109.4° | 109.6° |
| C17 | C05 | H11 | 108.4° | 109.5° |
| C05 | C01 | H8 | 109.5° | 109.4° |
| C05 | C01 | H9 | 109.5° | 109.5° |
| C05 | C01 | H10 | 109.4° | 109.5° |
| C01 | C05 | H11 | 108.4° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.7° |
| H5 | C17 | H6 | 109.5° | 109.6° |
| H8 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.6° |
| H12 | C07 | H13 | 109.4° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.5° |
| H17 | C37 | H20 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C42 | N40 | N34 | 179.4° | 179.6° |
| O43 | C42 | N40 | C37 | 179.9° | 180.0° |
| O43 | C42 | N34 | C31 | 1.3° | 0.3° |
| O43 | C42 | N34 | C35 | 179.8° | 180.0° |
| O43 | C42 | N40 | H21 | 0.1° | 0.2° |
| C42 | N40 | C37 | H21 | 180.0° | 179.8° |
| N40 | C42 | N34 | C31 | 179.3° | 179.9° |
| N40 | C42 | N34 | C35 | 0.7° | 0.4° |
| C42 | N40 | C37 | C35 | 0.3° | 0.2° |
| C42 | N40 | C37 | H17 | 118.4° | 118.8° |
| C42 | N40 | C37 | H20 | 119.1° | 118.4° |
| N34 | C42 | N40 | C37 | 0.7° | 0.4° |
| C42 | N34 | C31 | C35 | 178.3° | 179.7° |
| C42 | N34 | C31 | C29 | 99.9° | 90.3° |
| C42 | N34 | C35 | C37 | 0.5° | 0.3° |
| C42 | N34 | C35 | O36 | 179.7° | 179.8° |
| C42 | N34 | C31 | H15 | 21.0° | 149.7° |
| C42 | N34 | C31 | H16 | 139.2° | 29.7° |
| N34 | C42 | N40 | H21 | 179.4° | 179.8° |
| N40 | C37 | C35 | N34 | 0.1° | 0.0° |
| N40 | C37 | C35 | H17 | 118.8° | 118.5° |
| N40 | C37 | C35 | H20 | 118.8° | 118.7° |
| N40 | C37 | C35 | O36 | 179.9° | 180.0° |
| N40 | C37 | H17 | H20 | 123.5° | 123.0° |
| N34 | C31 | C29 | H15 | 120.9° | 120.0° |
| N34 | C31 | C29 | H16 | 120.9° | 120.0° |
| N34 | C31 | C29 | N27 | 177.5° | 180.0° |
| N34 | C31 | C29 | O30 | 2.3° | 0.0° |
| C31 | N34 | C35 | C37 | 179.0° | 180.0° |
| C31 | N34 | C35 | O36 | 1.2° | 0.0° |
| N34 | C31 | H15 | H16 | 117.1° | 120.0° |
| C29 | C31 | N34 | C35 | 81.8° | 90.0° |
| C31 | C29 | N27 | O30 | 179.8° | 180.0° |
| C31 | C29 | N27 | C26 | 179.3° | 174.7° |
| C31 | C29 | N27 | H14 | 0.7° | 5.3° |
| C29 | C31 | H15 | H16 | 117.2° | 119.9° |
| N34 | C35 | C37 | O36 | 179.7° | 180.0° |
| C35 | N34 | C31 | H15 | 157.3° | 30.0° |
| C35 | N34 | C31 | H16 | 39.1° | 150.0° |
| N34 | C35 | C37 | H17 | 118.9° | 118.5° |
| N34 | C35 | C37 | H20 | 118.6° | 118.7° |
| C29 | N27 | C26 | H14 | 180.0° | 180.0° |
| C29 | N27 | C26 | C44 | 176.3° | 146.6° |
| C29 | N27 | C26 | C24 | 4.2° | 33.3° |
| N27 | C29 | C31 | H15 | 61.6° | 60.0° |
| N27 | C29 | C31 | H16 | 56.6° | 59.9° |
| C26 | N27 | C29 | O30 | 0.5° | 5.3° |
| N27 | C26 | C44 | C24 | 179.5° | 180.0° |
| N27 | C26 | C44 | C46 | 179.7° | 180.0° |
| N27 | C26 | C24 | C23 | 179.3° | 180.0° |
| N27 | C26 | C24 | H7 | 0.6° | 0.3° |
| N27 | C26 | C44 | H18 | 0.2° | 0.0° |
| O30 | C29 | N27 | H14 | 179.5° | 174.7° |
| O30 | C29 | C31 | H15 | 118.6° | 120.0° |
| O30 | C29 | C31 | H16 | 123.2° | 120.1° |
| C26 | C44 | C46 | H18 | 180.0° | 180.0° |
| C26 | C44 | C46 | C48 | 0.1° | 0.3° |
| C44 | C26 | C24 | C23 | 0.1° | 0.0° |
| C44 | C26 | C24 | H7 | 179.9° | 179.7° |
| C44 | C26 | N27 | H14 | 3.7° | 33.3° |
| C26 | C44 | C46 | H19 | 179.8° | 180.0° |
| C46 | C44 | C26 | C24 | 0.2° | 0.0° |
| C44 | C46 | C48 | H19 | 180.0° | 179.7° |
| C44 | C46 | C48 | C23 | 0.3° | 0.6° |
| C44 | C46 | C48 | BR1 | 179.8° | 180.0° |
| C35 | C37 | H17 | H20 | 123.5° | 122.8° |
| C35 | C37 | N40 | H21 | 179.7° | 180.0° |
| C26 | C24 | C23 | H7 | 180.0° | 179.7° |
| C26 | C24 | C23 | C48 | 0.6° | 0.2° |
| C26 | C24 | C23 | S20 | 179.7° | 179.7° |
| C24 | C26 | N27 | H14 | 175.8° | 146.7° |
| C24 | C26 | C44 | H18 | 179.7° | 180.0° |
| O36 | C35 | C37 | H17 | 61.4° | 61.5° |
| O36 | C35 | C37 | H20 | 61.1° | 61.3° |
| C46 | C48 | C23 | C24 | 0.7° | 0.5° |
| C46 | C48 | C23 | BR1 | 179.4° | 179.4° |
| C46 | C48 | C23 | S20 | 179.8° | 179.4° |
| C48 | C46 | C44 | H18 | 179.8° | 179.7° |
| C24 | C23 | C48 | S20 | 179.1° | 180.0° |
| C24 | C23 | C48 | BR1 | 179.9° | 180.0° |
| C24 | C23 | S20 | O21 | 107.8° | 1.5° |
| C24 | C23 | S20 | N16 | 6.9° | 115.0° |
| C24 | C23 | S20 | O22 | 122.6° | 131.4° |
| C48 | C23 | S20 | O21 | 71.2° | 178.6° |
| C48 | C23 | S20 | N16 | 174.0° | 65.0° |
| C48 | C23 | S20 | O22 | 58.3° | 48.5° |
| C48 | C23 | C24 | H7 | 179.4° | 180.0° |
| C23 | C48 | C46 | H19 | 179.7° | 179.7° |
| BR1 | C48 | C23 | S20 | 0.8° | 0.0° |
| BR1 | C48 | C46 | H19 | 0.2° | 0.3° |
| C23 | S20 | O21 | N16 | 117.5° | 114.1° |
| C23 | S20 | O21 | O22 | 122.5° | 122.9° |
| C23 | S20 | N16 | C13 | 78.4° | 90.0° |
| C23 | S20 | N16 | O22 | 116.7° | 113.5° |
| C23 | S20 | N16 | C17 | 67.5° | 90.0° |
| S20 | C23 | C24 | H7 | 0.3° | 0.0° |
| O21 | S20 | N16 | C13 | 36.7° | 156.5° |
| O21 | S20 | N16 | O22 | 128.2° | 133.0° |
| O21 | S20 | N16 | C17 | 177.4° | 23.5° |
| C10 | C13 | N16 | H3 | 119.8° | 119.8° |
| C10 | C13 | N16 | H4 | 119.8° | 119.8° |
| C13 | C10 | C07 | H1 | 120.1° | 119.9° |
| C13 | C10 | C07 | H2 | 120.1° | 120.0° |
| C10 | C13 | N16 | S20 | 149.9° | 126.3° |
| C10 | C13 | N16 | C17 | 61.7° | 53.7° |
| C13 | C10 | C07 | C05 | 56.8° | 61.3° |
| C13 | C10 | H1 | H2 | 119.7° | 120.1° |
| C10 | C13 | H3 | H4 | 120.5° | 120.3° |
| C13 | C10 | C07 | H12 | 63.5° | 58.6° |
| C13 | C10 | C07 | H13 | 177.1° | 178.7° |
| N16 | C13 | C10 | C07 | 58.5° | 54.6° |
| C13 | N16 | S20 | C17 | 145.9° | 180.0° |
| C13 | N16 | S20 | O22 | 164.9° | 23.5° |
| C13 | N16 | C17 | C05 | 60.5° | 53.6° |
| N16 | C13 | C10 | H1 | 178.6° | 174.6° |
| N16 | C13 | C10 | H2 | 61.6° | 65.3° |
| N16 | C13 | H3 | H4 | 120.5° | 120.4° |
| C13 | N16 | C17 | H5 | 179.4° | 66.2° |
| C13 | N16 | C17 | H6 | 59.5° | 173.4° |
| C10 | C07 | C05 | H12 | 120.3° | 120.0° |
| C10 | C07 | C05 | H13 | 120.3° | 120.0° |
| C10 | C07 | C05 | C17 | 54.5° | 61.3° |
| C10 | C07 | C05 | C01 | 177.1° | 178.6° |
| C07 | C10 | H1 | H2 | 119.7° | 120.1° |
| C07 | C10 | C13 | H3 | 178.3° | 174.5° |
| C07 | C10 | C13 | H4 | 61.3° | 65.2° |
| C10 | C07 | C05 | H11 | 63.6° | 58.6° |
| C10 | C07 | H12 | H13 | 119.2° | 120.0° |
| S20 | N16 | C17 | C05 | 151.7° | 126.4° |
| S20 | N16 | C13 | H3 | 30.1° | 6.6° |
| S20 | N16 | C13 | H4 | 90.2° | 113.8° |
| S20 | N16 | C17 | H5 | 31.7° | 113.9° |
| S20 | N16 | C17 | H6 | 88.2° | 6.6° |
| O22 | S20 | N16 | C17 | 49.2° | 156.5° |
| N16 | C17 | C05 | C07 | 55.2° | 54.6° |
| N16 | C17 | C05 | H5 | 120.0° | 119.8° |
| N16 | C17 | C05 | H6 | 120.0° | 119.9° |
| N16 | C17 | C05 | C01 | 178.5° | 174.6° |
| C17 | N16 | C13 | H3 | 178.5° | 173.4° |
| C17 | N16 | C13 | H4 | 58.1° | 66.2° |
| N16 | C17 | H5 | H6 | 119.9° | 120.5° |
| N16 | C17 | C05 | H11 | 62.8° | 65.4° |
| C07 | C05 | C17 | C01 | 123.3° | 120.0° |
| C07 | C05 | C17 | H11 | 118.1° | 120.0° |
| C07 | C05 | C01 | H11 | 119.3° | 120.1° |
| C05 | C07 | C10 | H1 | 176.9° | 178.7° |
| C05 | C07 | C10 | H2 | 63.3° | 58.6° |
| C07 | C05 | C17 | H5 | 175.3° | 65.2° |
| C07 | C05 | C17 | H6 | 64.8° | 174.5° |
| C07 | C05 | C01 | H8 | 180.0° | 59.9° |
| C07 | C05 | C01 | H9 | 60.0° | 60.1° |
| C07 | C05 | C01 | H10 | 60.0° | 179.8° |
| C05 | C07 | H12 | H13 | 119.2° | 119.9° |
| C17 | C05 | C01 | H11 | 118.6° | 120.0° |
| C05 | C17 | H5 | H6 | 119.9° | 120.3° |
| C17 | C05 | C01 | H8 | 57.9° | 60.0° |
| C17 | C05 | C01 | H9 | 62.1° | 179.9° |
| C17 | C05 | C01 | H10 | 177.9° | 59.9° |
| C17 | C05 | C07 | H12 | 65.8° | 58.7° |
| C17 | C05 | C07 | H13 | 174.8° | 178.6° |
| C01 | C05 | C17 | H5 | 61.4° | 54.8° |
| C01 | C05 | C17 | H6 | 58.5° | 65.5° |
| C05 | C01 | H8 | H9 | 120.0° | 119.9° |
| C05 | C01 | H8 | H10 | 120.0° | 120.0° |
| C05 | C01 | H9 | H10 | 120.0° | 120.1° |
| C01 | C05 | C07 | H12 | 56.9° | 61.3° |
| C01 | C05 | C07 | H13 | 62.6° | 58.6° |
| H1 | C10 | C13 | H3 | 61.6° | 65.6° |
| H1 | C10 | C13 | H4 | 58.8° | 54.8° |
| H1 | C10 | C07 | H12 | 56.6° | 61.3° |
| H1 | C10 | C07 | H13 | 62.8° | 58.7° |
| H2 | C10 | C13 | H3 | 58.2° | 54.5° |
| H2 | C10 | C13 | H4 | 178.6° | 174.9° |
| H2 | C10 | C07 | H12 | 176.4° | 178.6° |
| H2 | C10 | C07 | H13 | 57.0° | 61.4° |
| H5 | C17 | C05 | H11 | 57.2° | 174.8° |
| H6 | C17 | C05 | H11 | 177.1° | 54.5° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C05 | H11 | 60.7° | 180.0° |
| H9 | C01 | C05 | H11 | 179.3° | 60.0° |
| H10 | C01 | C05 | H11 | 59.3° | 60.1° |
| H11 | C05 | C07 | H12 | 176.2° | 178.6° |
| H11 | C05 | C07 | H13 | 56.7° | 61.4° |
| H17 | C37 | N40 | H21 | 61.5° | 61.4° |
| H18 | C44 | C46 | H19 | 0.2° | 0.0° |
| H20 | C37 | N40 | H21 | 60.9° | 61.4° |
