WE6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.45Å | |
C1 | C4 | sing | 1.53Å | 1.46Å | |
S5 | C6 | sing | 1.70Å | 1.60Å | Aromatic |
C6 | C7 | doub | 1.36Å | 1.45Å | Aromatic |
C4 | C8 | sing | 1.52Å | 1.54Å | |
C7 | C8 | sing | 1.45Å | 1.53Å | Aromatic |
C3 | C9 | sing | 1.52Å | 1.53Å | |
S5 | C9 | sing | 1.76Å | 1.60Å | Aromatic |
C8 | C9 | doub | 1.34Å | 1.51Å | Aromatic |
C7 | C10 | sing | 1.47Å | 1.48Å | |
C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
N11 | C12 | sing | 1.34Å | 1.35Å | Aromatic |
C12 | N13 | doub | 1.30Å | 1.35Å | Aromatic |
C10 | O14 | sing | 1.34Å | 1.35Å | Aromatic |
N13 | O14 | sing | 1.21Å | 1.38Å | Aromatic |
C12 | C15 | sing | 1.51Å | 1.53Å | |
C6 | N16 | sing | 1.39Å | 1.40Å | |
N16 | C17 | sing | 1.35Å | 1.43Å | |
C17 | N18 | sing | 1.35Å | 1.42Å | |
C17 | O19 | doub | 1.22Å | 1.24Å | |
N18 | C20 | sing | 1.47Å | 1.44Å | |
C20 | C21 | sing | 1.54Å | 1.52Å | |
C21 | C22 | sing | 1.55Å | 1.49Å | |
N18 | C23 | sing | 1.47Å | 1.45Å | |
C22 | C23 | sing | 1.55Å | 1.48Å | |
C20 | C24 | sing | 1.51Å | 1.48Å | |
C24 | O25 | doub | 1.21Å | 1.30Å | |
C24 | O26 | sing | 1.34Å | 1.27Å | |
C15 | C27 | sing | 1.53Å | 1.49Å | |
C15 | C28 | sing | 1.53Å | 1.49Å | |
C27 | C28 | sing | 1.53Å | 1.49Å | |
C15 | H37 | sing | 1.09Å | 1.10Å | |
C20 | H39 | sing | 1.09Å | 1.10Å | |
C21 | H40 | sing | 1.09Å | 1.10Å | |
C21 | H41 | sing | 1.09Å | 1.10Å | |
C22 | H43 | sing | 1.09Å | 1.10Å | |
C22 | H42 | sing | 1.09Å | 1.10Å | |
C23 | H45 | sing | 1.09Å | 1.10Å | |
C23 | H44 | sing | 1.09Å | 1.10Å | |
C27 | H47 | sing | 1.09Å | 1.10Å | |
C27 | H48 | sing | 1.09Å | 1.10Å | |
C28 | H50 | sing | 1.09Å | 1.10Å | |
C28 | H49 | sing | 1.09Å | 1.10Å | |
C1 | H29 | sing | 1.09Å | 1.10Å | |
C1 | H30 | sing | 1.09Å | 1.10Å | |
C2 | H31 | sing | 1.09Å | 1.10Å | |
C2 | H32 | sing | 1.09Å | 1.10Å | |
C3 | H33 | sing | 1.09Å | 1.10Å | |
C3 | H34 | sing | 1.09Å | 1.10Å | |
C4 | H35 | sing | 1.09Å | 1.10Å | |
C4 | H36 | sing | 1.09Å | 1.10Å | |
N16 | H38 | sing | 0.97Å | 1.00Å | |
O26 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 118.7° | 109.0° |
C2 | C1 | C4 | 118.2° | 109.2° |
C2 | C1 | H29 | 107.3° | 109.5° |
C2 | C1 | H30 | 107.3° | 109.6° |
C1 | C2 | H31 | 107.1° | 109.5° |
C1 | C2 | H32 | 107.1° | 109.6° |
C2 | C3 | C9 | 119.1° | 108.7° |
C3 | C2 | H31 | 107.1° | 109.6° |
C3 | C2 | H32 | 107.1° | 109.5° |
C2 | C3 | H33 | 107.0° | 109.6° |
C2 | C3 | H34 | 107.0° | 109.6° |
C1 | C4 | C8 | 120.1° | 108.8° |
C4 | C1 | H29 | 107.2° | 109.5° |
C4 | C1 | H30 | 107.2° | 109.5° |
C1 | C4 | H35 | 106.8° | 109.6° |
C1 | C4 | H36 | 106.8° | 109.6° |
S5 | C6 | C7 | 112.1° | 110.8° |
C6 | S5 | C9 | 100.4° | 92.7° |
S5 | C6 | N16 | 128.6° | 124.6° |
C6 | C7 | C8 | 109.2° | 113.4° |
C6 | C7 | C10 | 125.0° | 123.3° |
C7 | C6 | N16 | 119.3° | 124.6° |
C4 | C8 | C7 | 133.0° | 124.1° |
C4 | C8 | C9 | 119.4° | 123.5° |
C8 | C4 | H35 | 106.8° | 109.6° |
C8 | C4 | H36 | 106.7° | 109.6° |
C7 | C8 | C9 | 107.6° | 112.4° |
C8 | C7 | C10 | 125.5° | 123.3° |
C3 | C9 | S5 | 136.2° | 124.9° |
C3 | C9 | C8 | 113.1° | 124.3° |
C9 | C3 | H33 | 107.0° | 109.6° |
C9 | C3 | H34 | 107.0° | 109.6° |
S5 | C9 | C8 | 110.6° | 110.7° |
C7 | C10 | N11 | 123.9° | 126.7° |
C7 | C10 | O14 | 127.1° | 126.7° |
C10 | N11 | C12 | 108.5° | 105.5° |
N11 | C10 | O14 | 108.6° | 106.6° |
N11 | C12 | N13 | 107.9° | 107.6° |
N11 | C12 | C15 | 124.3° | 126.2° |
C12 | N13 | O14 | 108.1° | 110.6° |
N13 | C12 | C15 | 127.7° | 126.2° |
C10 | O14 | N13 | 106.8° | 109.6° |
C12 | C15 | C27 | 116.4° | 117.5° |
C12 | C15 | C28 | 114.7° | 117.5° |
C12 | C15 | H37 | 117.2° | 115.6° |
C6 | N16 | C17 | 120.6° | 120.0° |
C6 | N16 | H38 | 119.7° | 120.1° |
N16 | C17 | N18 | 111.9° | 119.9° |
N16 | C17 | O19 | 124.5° | 120.0° |
C17 | N16 | H38 | 119.7° | 120.0° |
N18 | C17 | O19 | 123.6° | 120.1° |
C17 | N18 | C20 | 121.3° | 125.6° |
C17 | N18 | C23 | 125.3° | 125.7° |
N18 | C20 | C21 | 99.9° | 107.2° |
C20 | N18 | C23 | 113.4° | 108.7° |
N18 | C20 | C24 | 115.9° | 109.8° |
N18 | C20 | H39 | 109.8° | 110.0° |
C20 | C21 | C22 | 102.4° | 103.0° |
C21 | C20 | C24 | 112.7° | 109.9° |
C21 | C20 | H39 | 108.8° | 109.9° |
C20 | C21 | H40 | 111.2° | 110.7° |
C20 | C21 | H41 | 111.2° | 110.7° |
C21 | C22 | C23 | 103.2° | 101.6° |
C22 | C21 | H40 | 111.2° | 110.8° |
C22 | C21 | H41 | 111.2° | 110.7° |
C21 | C22 | H43 | 111.0° | 110.9° |
C21 | C22 | H42 | 111.0° | 111.0° |
N18 | C23 | C22 | 102.2° | 104.9° |
N18 | C23 | H45 | 111.3° | 110.3° |
N18 | C23 | H44 | 111.3° | 110.5° |
C23 | C22 | H43 | 111.0° | 111.0° |
C23 | C22 | H42 | 111.0° | 111.0° |
C22 | C23 | H45 | 111.2° | 110.4° |
C22 | C23 | H44 | 111.2° | 110.4° |
C20 | C24 | O25 | 117.8° | 120.0° |
C20 | C24 | O26 | 122.0° | 120.0° |
C24 | C20 | H39 | 109.3° | 109.9° |
O25 | C24 | O26 | 120.1° | 120.0° |
C24 | O26 | H1 | 109.5° | 117.0° |
C27 | C15 | C28 | 60.1° | 60.0° |
C15 | C27 | C28 | 59.9° | 60.0° |
C27 | C15 | H37 | 118.0° | 117.5° |
C15 | C27 | H47 | 120.0° | 117.5° |
C15 | C27 | H48 | 120.0° | 117.4° |
C15 | C28 | C27 | 59.9° | 60.0° |
C28 | C15 | H37 | 118.0° | 117.5° |
C15 | C28 | H50 | 120.0° | 117.5° |
C15 | C28 | H49 | 120.0° | 117.4° |
C28 | C27 | H47 | 120.0° | 117.5° |
C28 | C27 | H48 | 120.0° | 117.4° |
C27 | C28 | H50 | 120.0° | 117.5° |
C27 | C28 | H49 | 120.0° | 117.5° |
H40 | C21 | H41 | 109.5° | 110.7° |
H43 | C22 | H42 | 109.5° | 110.9° |
H45 | C23 | H44 | 109.4° | 110.3° |
H47 | C27 | H48 | 109.5° | 115.6° |
H50 | C28 | H49 | 109.5° | 115.6° |
H29 | C1 | H30 | 109.5° | 109.5° |
H31 | C2 | H32 | 109.4° | 109.6° |
H33 | C3 | H34 | 109.5° | 109.7° |
H35 | C4 | H36 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H31 | 121.3° | 119.9° |
C1 | C2 | C3 | H32 | 121.3° | 119.9° |
C2 | C1 | C4 | H29 | 121.3° | 119.9° |
C2 | C1 | C4 | H30 | 121.2° | 120.0° |
C2 | C1 | C4 | C8 | 3.2° | 50.6° |
C1 | C2 | C3 | C9 | 41.7° | 50.0° |
C2 | C1 | H29 | H30 | 116.1° | 120.1° |
C1 | C2 | H31 | H32 | 115.8° | 120.2° |
C1 | C2 | C3 | H33 | 79.7° | 169.8° |
C1 | C2 | C3 | H34 | 163.0° | 69.8° |
C2 | C1 | C4 | H35 | 124.7° | 170.4° |
C2 | C1 | C4 | H36 | 118.2° | 69.2° |
C3 | C2 | C1 | C4 | 23.9° | 70.3° |
C2 | C3 | C9 | H33 | 121.4° | 119.8° |
C2 | C3 | C9 | H34 | 121.4° | 119.8° |
C2 | C3 | C9 | S5 | 155.5° | 163.3° |
C2 | C3 | C9 | C8 | 29.0° | 16.6° |
C3 | C2 | C1 | H29 | 145.2° | 49.6° |
C3 | C2 | C1 | H30 | 97.3° | 169.7° |
C3 | C2 | H31 | H32 | 115.8° | 120.2° |
C2 | C3 | H33 | H34 | 115.6° | 120.4° |
C1 | C4 | C8 | H35 | 121.5° | 119.8° |
C1 | C4 | C8 | H36 | 121.5° | 119.8° |
C1 | C4 | C8 | C7 | 163.1° | 162.9° |
C1 | C4 | C8 | C9 | 13.7° | 17.1° |
C4 | C1 | H29 | H30 | 116.0° | 120.2° |
C4 | C1 | C2 | H31 | 145.3° | 49.6° |
C4 | C1 | C2 | H32 | 97.4° | 169.8° |
C1 | C4 | H35 | H36 | 115.2° | 120.3° |
S5 | C6 | C7 | N16 | 177.4° | 180.0° |
S5 | C6 | C7 | C8 | 1.0° | 0.0° |
C6 | S5 | C9 | C3 | 178.4° | 179.9° |
C6 | S5 | C9 | C8 | 2.9° | 0.0° |
S5 | C6 | C7 | C10 | 174.7° | 180.0° |
S5 | C6 | N16 | C17 | 20.3° | 0.0° |
S5 | C6 | N16 | H38 | 159.7° | 180.0° |
C6 | C7 | C8 | C4 | 179.9° | 180.0° |
C6 | C7 | C8 | C10 | 173.7° | 180.0° |
C7 | C6 | S5 | C9 | 1.1° | 0.0° |
C6 | C7 | C8 | C9 | 2.8° | 0.1° |
C6 | C7 | C10 | N11 | 3.2° | 0.0° |
C6 | C7 | C10 | O14 | 168.5° | 179.7° |
C7 | C6 | N16 | C17 | 162.7° | 180.0° |
C7 | C6 | N16 | H38 | 17.3° | 0.0° |
C4 | C8 | C7 | C9 | 177.1° | 180.0° |
C4 | C8 | C9 | C3 | 2.2° | 0.1° |
C4 | C8 | C9 | S5 | 178.8° | 180.0° |
C4 | C8 | C7 | C10 | 6.4° | 0.1° |
C8 | C4 | C1 | H29 | 118.0° | 69.2° |
C8 | C4 | C1 | H30 | 124.5° | 170.6° |
C8 | C4 | H35 | H36 | 115.2° | 120.4° |
C7 | C8 | C9 | C3 | 179.7° | 180.0° |
C7 | C8 | C9 | S5 | 3.6° | 0.0° |
C8 | C7 | C10 | N11 | 175.9° | 180.0° |
C8 | C7 | C10 | O14 | 4.2° | 0.3° |
C8 | C7 | C6 | N16 | 178.4° | 180.0° |
C7 | C8 | C4 | H35 | 41.6° | 43.1° |
C7 | C8 | C4 | H36 | 75.5° | 77.3° |
C3 | C9 | S5 | C8 | 175.5° | 179.9° |
C9 | C3 | C2 | H31 | 163.0° | 69.9° |
C9 | C3 | C2 | H32 | 79.7° | 169.8° |
C9 | C3 | H33 | H34 | 115.7° | 120.4° |
C9 | S5 | C6 | N16 | 176.0° | 180.0° |
S5 | C9 | C3 | H33 | 83.1° | 43.6° |
S5 | C9 | C3 | H34 | 34.2° | 76.9° |
C9 | C8 | C7 | C10 | 176.5° | 179.9° |
C8 | C9 | C3 | H33 | 92.4° | 136.3° |
C8 | C9 | C3 | H34 | 150.4° | 103.2° |
C9 | C8 | C4 | H35 | 135.2° | 136.9° |
C9 | C8 | C4 | H36 | 107.7° | 102.7° |
C7 | C10 | N11 | O14 | 173.0° | 179.7° |
C7 | C10 | N11 | C12 | 176.0° | 179.8° |
C7 | C10 | O14 | N13 | 175.9° | 179.8° |
C10 | C7 | C6 | N16 | 7.9° | 0.0° |
C10 | N11 | C12 | N13 | 1.6° | 0.0° |
N11 | C10 | O14 | N13 | 3.2° | 0.1° |
C10 | N11 | C12 | C15 | 177.3° | 180.0° |
N11 | C12 | N13 | C15 | 178.8° | 180.0° |
C12 | N11 | C10 | O14 | 3.0° | 0.0° |
N11 | C12 | N13 | O14 | 0.3° | 0.0° |
N11 | C12 | C15 | C27 | 45.2° | 120.0° |
N11 | C12 | C15 | C28 | 22.3° | 171.4° |
N11 | C12 | C15 | H37 | 167.2° | 25.8° |
C12 | N13 | O14 | C10 | 2.2° | 0.1° |
N13 | C12 | C15 | C27 | 136.2° | 60.0° |
N13 | C12 | C15 | C28 | 156.4° | 8.6° |
N13 | C12 | C15 | H37 | 11.4° | 154.2° |
O14 | N13 | C12 | C15 | 179.2° | 180.0° |
C12 | C15 | C27 | C28 | 104.7° | 107.5° |
C12 | C15 | C27 | H37 | 147.4° | 145.1° |
C12 | C15 | C28 | H37 | 144.7° | 145.0° |
C12 | C15 | C27 | H47 | 145.8° | 145.0° |
C12 | C15 | C27 | H48 | 4.8° | 0.0° |
C12 | C15 | C28 | H50 | 2.0° | 0.0° |
C12 | C15 | C28 | H49 | 143.1° | 145.0° |
C6 | N16 | C17 | H38 | 180.0° | 179.9° |
C6 | N16 | C17 | N18 | 177.9° | 180.0° |
C6 | N16 | C17 | O19 | 3.6° | 0.1° |
N16 | C17 | N18 | O19 | 178.5° | 179.9° |
N16 | C17 | N18 | C20 | 175.7° | 180.0° |
N16 | C17 | N18 | C23 | 0.7° | 0.0° |
C17 | N18 | C20 | C23 | 176.8° | 180.0° |
C17 | N18 | C20 | C21 | 165.2° | 178.9° |
C17 | N18 | C23 | C22 | 168.3° | 155.9° |
C17 | N18 | C20 | C24 | 43.8° | 61.7° |
C17 | N18 | C20 | H39 | 80.6° | 59.5° |
C17 | N18 | C23 | H45 | 72.9° | 37.0° |
C17 | N18 | C23 | H44 | 49.5° | 85.2° |
N18 | C17 | N16 | H38 | 2.1° | 0.1° |
O19 | C17 | N18 | C20 | 2.8° | 0.1° |
O19 | C17 | N18 | C23 | 179.2° | 179.9° |
O19 | C17 | N16 | H38 | 176.4° | 180.0° |
N18 | C20 | C21 | C24 | 123.6° | 119.4° |
N18 | C20 | C21 | H39 | 115.0° | 119.6° |
N18 | C20 | C21 | C22 | 37.0° | 22.2° |
C20 | N18 | C23 | C22 | 8.4° | 24.1° |
N18 | C20 | C24 | H39 | 124.6° | 121.2° |
N18 | C20 | C24 | O25 | 54.5° | 17.9° |
N18 | C20 | C24 | O26 | 122.0° | 162.2° |
N18 | C20 | C21 | H40 | 155.8° | 140.6° |
N18 | C20 | C21 | H41 | 81.9° | 96.2° |
C20 | N18 | C23 | H45 | 110.4° | 142.9° |
C20 | N18 | C23 | H44 | 127.2° | 94.8° |
C20 | C21 | C22 | H40 | 118.9° | 118.4° |
C20 | C21 | C22 | H41 | 118.9° | 118.4° |
C21 | C20 | N18 | C23 | 18.0° | 1.1° |
C20 | C21 | C22 | C23 | 43.9° | 35.5° |
C21 | C20 | C24 | H39 | 121.1° | 121.1° |
C21 | C20 | C24 | O25 | 59.8° | 99.9° |
C21 | C20 | C24 | O26 | 123.8° | 80.0° |
C20 | C21 | H40 | H41 | 123.3° | 123.1° |
C20 | C21 | C22 | H43 | 75.1° | 82.6° |
C20 | C21 | C22 | H42 | 162.8° | 153.6° |
C21 | C22 | C23 | N18 | 32.0° | 37.0° |
C21 | C22 | C23 | H43 | 119.0° | 118.0° |
C21 | C22 | C23 | H42 | 119.0° | 118.1° |
C22 | C21 | C20 | C24 | 160.6° | 141.6° |
C22 | C21 | C20 | H39 | 78.0° | 97.4° |
C22 | C21 | H40 | H41 | 123.3° | 123.3° |
C21 | C22 | H43 | H42 | 122.9° | 123.9° |
C21 | C22 | C23 | H45 | 86.9° | 155.8° |
C21 | C22 | C23 | H44 | 150.8° | 82.0° |
N18 | C23 | C22 | H45 | 118.9° | 118.8° |
N18 | C23 | C22 | H44 | 118.8° | 119.0° |
C23 | N18 | C20 | C24 | 139.4° | 118.4° |
C23 | N18 | C20 | H39 | 96.2° | 120.5° |
N18 | C23 | C22 | H43 | 87.0° | 81.0° |
N18 | C23 | C22 | H42 | 150.9° | 155.1° |
N18 | C23 | H45 | H44 | 123.4° | 122.3° |
C23 | C22 | C21 | H40 | 162.7° | 153.9° |
C23 | C22 | C21 | H41 | 75.0° | 82.9° |
C23 | C22 | H43 | H42 | 122.9° | 123.9° |
C22 | C23 | H45 | H44 | 123.3° | 122.2° |
C20 | C24 | O25 | O26 | 176.5° | 179.9° |
C24 | C20 | C21 | H40 | 80.6° | 100.0° |
C24 | C20 | C21 | H41 | 41.7° | 23.1° |
C20 | C24 | O26 | H1 | 176.4° | 180.0° |
O25 | C24 | C20 | H39 | 179.1° | 139.0° |
O25 | C24 | O26 | H1 | 0.0° | 0.0° |
O26 | C24 | C20 | H39 | 2.7° | 41.0° |
C27 | C15 | C28 | H37 | 107.9° | 107.5° |
C15 | C27 | C28 | H47 | 109.4° | 107.5° |
C15 | C27 | C28 | H48 | 109.4° | 107.5° |
C15 | C27 | H47 | H48 | 144.8° | 145.7° |
C27 | C15 | C28 | H50 | 109.5° | 107.5° |
C27 | C15 | C28 | H49 | 109.4° | 107.5° |
C15 | C28 | H50 | H49 | 144.8° | 145.6° |
C28 | C27 | H47 | H48 | 144.8° | 145.7° |
C27 | C28 | H50 | H49 | 144.8° | 145.8° |
H37 | C15 | C27 | H47 | 1.5° | 0.1° |
H37 | C15 | C27 | H48 | 142.6° | 145.1° |
H37 | C15 | C28 | H50 | 142.6° | 145.0° |
H37 | C15 | C28 | H49 | 1.5° | 0.0° |
H39 | C20 | C21 | H40 | 40.8° | 21.1° |
H39 | C20 | C21 | H41 | 163.1° | 144.2° |
H40 | C21 | C22 | H43 | 43.7° | 35.8° |
H40 | C21 | C22 | H42 | 78.3° | 88.0° |
H41 | C21 | C22 | H43 | 166.0° | 159.0° |
H41 | C21 | C22 | H42 | 44.0° | 35.2° |
H43 | C22 | C23 | H45 | 154.1° | 37.8° |
H43 | C22 | C23 | H44 | 31.8° | 160.0° |
H42 | C22 | C23 | H45 | 32.1° | 86.1° |
H42 | C22 | C23 | H44 | 90.2° | 36.1° |
H47 | C27 | C28 | H50 | 141.1° | 145.1° |
H47 | C27 | C28 | H49 | 0.0° | 0.0° |
H48 | C27 | C28 | H50 | 0.0° | 0.0° |
H48 | C27 | C28 | H49 | 141.1° | 145.1° |
H29 | C1 | C2 | H31 | 93.5° | 169.5° |
H29 | C1 | C2 | H32 | 23.9° | 70.3° |
H29 | C1 | C4 | H35 | 3.5° | 50.6° |
H29 | C1 | C4 | H36 | 120.5° | 170.9° |
H30 | C1 | C2 | H31 | 24.0° | 70.4° |
H30 | C1 | C2 | H32 | 141.4° | 49.8° |
H30 | C1 | C4 | H35 | 114.0° | 69.6° |
H30 | C1 | C4 | H36 | 3.0° | 50.8° |
H31 | C2 | C3 | H33 | 41.6° | 49.9° |
H31 | C2 | C3 | H34 | 75.6° | 170.3° |
H32 | C2 | C3 | H33 | 159.0° | 70.4° |
H32 | C2 | C3 | H34 | 41.7° | 50.1° |