J3Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | C9 | sing | 1.55Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.51Å | |
O1 | C7 | doub | 1.21Å | 1.23Å | |
C9 | C10 | sing | 1.53Å | 1.52Å | |
C7 | C5 | sing | 1.50Å | 1.51Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C10 | sing | 1.55Å | 1.51Å | |
C5 | C4 | sing | 1.51Å | 1.52Å | |
C10 | C12 | sing | 1.51Å | 1.52Å | |
C14 | C12 | sing | 1.53Å | 1.52Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C12 | C2 | sing | 1.53Å | 1.52Å | |
C4 | C3 | sing | 1.54Å | 1.53Å | |
C15 | C16 | sing | 1.51Å | 1.52Å | |
C2 | C3 | sing | 1.52Å | 1.54Å | |
C2 | C21 | sing | 1.50Å | 1.49Å | |
C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
C18 | O3 | sing | 1.36Å | 1.38Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H14 | sing | 1.09Å | 1.10Å | |
C4 | H24 | sing | 1.09Å | 1.10Å | |
C6 | H16 | sing | 1.09Å | 1.10Å | |
C6 | H26 | sing | 1.09Å | 1.10Å | |
C6 | H36 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C8 | H28 | sing | 1.09Å | 1.10Å | |
C9 | H19 | sing | 1.09Å | 1.10Å | |
C9 | H29 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H23 | sing | 1.09Å | 1.10Å | |
C14 | H114 | sing | 1.09Å | 1.10Å | |
C14 | H214 | sing | 1.09Å | 1.10Å | |
C15 | H115 | sing | 1.09Å | 1.10Å | |
C15 | H215 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H19A | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C8 | C7 | 103.0° | 106.6° |
C8 | C9 | C10 | 105.2° | 102.6° |
C9 | C8 | H18 | 111.7° | 110.0° |
C9 | C8 | H28 | 113.0° | 110.0° |
C8 | C9 | H19 | 110.9° | 110.8° |
C8 | C9 | H29 | 111.8° | 110.8° |
C8 | C7 | O1 | 123.2° | 127.0° |
C8 | C7 | C5 | 111.4° | 105.9° |
C7 | C8 | H18 | 111.7° | 110.0° |
C7 | C8 | H28 | 113.1° | 110.0° |
O1 | C7 | C5 | 125.3° | 127.0° |
C9 | C10 | C5 | 105.9° | 101.0° |
C9 | C10 | C12 | 118.7° | 115.9° |
C10 | C9 | H19 | 110.9° | 110.9° |
C10 | C9 | H29 | 111.9° | 110.8° |
C9 | C10 | H10 | 105.9° | 110.9° |
C7 | C5 | C6 | 110.0° | 108.9° |
C7 | C5 | C10 | 99.5° | 103.6° |
C7 | C5 | C4 | 116.5° | 117.3° |
C6 | C5 | C10 | 111.7° | 109.3° |
C6 | C5 | C4 | 111.3° | 109.3° |
C5 | C6 | H16 | 109.5° | 109.4° |
C5 | C6 | H26 | 109.5° | 109.5° |
C5 | C6 | H36 | 109.5° | 109.5° |
C10 | C5 | C4 | 107.2° | 108.1° |
C5 | C10 | C12 | 110.0° | 106.3° |
C5 | C10 | H10 | 115.3° | 111.0° |
C5 | C4 | C3 | 109.4° | 107.7° |
C5 | C4 | H14 | 109.5° | 109.8° |
C5 | C4 | H24 | 109.5° | 109.9° |
C10 | C12 | C14 | 112.0° | 111.8° |
C10 | C12 | C2 | 103.4° | 107.1° |
C12 | C10 | H10 | 101.4° | 111.2° |
C10 | C12 | H12 | 112.5° | 109.7° |
C12 | C14 | C15 | 115.1° | 108.2° |
C14 | C12 | C2 | 111.4° | 107.9° |
C14 | C12 | H12 | 104.7° | 110.5° |
C12 | C14 | H114 | 107.6° | 109.7° |
C12 | C14 | H214 | 106.3° | 109.7° |
C14 | C15 | C16 | 115.0° | 111.2° |
C15 | C14 | H114 | 107.6° | 109.8° |
C15 | C14 | H214 | 106.3° | 109.7° |
C14 | C15 | H115 | 107.7° | 109.1° |
C14 | C15 | H215 | 106.4° | 109.1° |
C12 | C2 | C3 | 110.8° | 111.4° |
C12 | C2 | C21 | 112.0° | 110.1° |
C12 | C2 | H2 | 107.9° | 107.3° |
C2 | C12 | H12 | 113.1° | 109.8° |
C4 | C3 | C2 | 114.3° | 110.6° |
C3 | C4 | H14 | 109.5° | 109.8° |
C3 | C4 | H24 | 109.5° | 109.8° |
C4 | C3 | H13 | 107.9° | 109.3° |
C4 | C3 | H23 | 106.7° | 109.2° |
C15 | C16 | C21 | 122.4° | 122.9° |
C15 | C16 | C17 | 117.8° | 117.6° |
C16 | C15 | H115 | 107.7° | 109.1° |
C16 | C15 | H215 | 106.4° | 109.1° |
C3 | C2 | C21 | 112.6° | 111.9° |
C3 | C2 | H2 | 107.3° | 108.0° |
C2 | C3 | H13 | 107.9° | 109.3° |
C2 | C3 | H23 | 106.8° | 109.3° |
C2 | C21 | C16 | 121.0° | 121.9° |
C2 | C21 | C20 | 119.4° | 118.2° |
C21 | C2 | H2 | 106.0° | 108.0° |
C21 | C16 | C17 | 119.8° | 119.5° |
C16 | C21 | C20 | 119.6° | 119.9° |
C16 | C17 | C18 | 120.4° | 120.6° |
C16 | C17 | H17 | 119.8° | 119.7° |
C21 | C20 | C19 | 120.4° | 120.6° |
C21 | C20 | H20 | 119.8° | 119.7° |
C17 | C18 | C19 | 119.4° | 119.8° |
C17 | C18 | O3 | 121.0° | 120.1° |
C18 | C17 | H17 | 119.8° | 119.7° |
C20 | C19 | C18 | 120.3° | 119.6° |
C20 | C19 | H19A | 119.9° | 120.2° |
C19 | C20 | H20 | 119.8° | 119.7° |
C19 | C18 | O3 | 119.6° | 120.1° |
C18 | C19 | H19A | 119.9° | 120.2° |
C18 | O3 | HO3 | 109.5° | 114.0° |
H14 | C4 | H24 | 109.4° | 109.7° |
H16 | C6 | H26 | 109.5° | 109.5° |
H16 | C6 | H36 | 109.4° | 109.5° |
H26 | C6 | H36 | 109.4° | 109.5° |
H18 | C8 | H28 | 104.6° | 110.1° |
H19 | C9 | H29 | 106.2° | 110.8° |
H13 | C3 | H23 | 113.4° | 109.2° |
H114 | C14 | H214 | 114.0° | 109.7° |
H115 | C15 | H215 | 113.9° | 109.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C8 | C7 | H18 | 120.0° | 119.3° |
C9 | C8 | C7 | H28 | 122.3° | 119.3° |
C9 | C8 | C7 | O1 | 174.0° | 176.0° |
C8 | C9 | C10 | H19 | 120.0° | 118.3° |
C8 | C9 | C10 | H29 | 121.6° | 118.3° |
C9 | C8 | C7 | C5 | 10.3° | 4.0° |
C8 | C9 | C10 | C5 | 34.1° | 40.8° |
C8 | C9 | C10 | C12 | 158.3° | 155.2° |
C9 | C8 | H18 | H28 | 122.6° | 121.4° |
C8 | C9 | H19 | H29 | 121.7° | 123.4° |
C8 | C9 | C10 | H10 | 88.7° | 76.9° |
C8 | C7 | O1 | C5 | 175.0° | 180.0° |
C7 | C8 | C9 | C10 | 14.2° | 23.5° |
C8 | C7 | C5 | C6 | 87.0° | 86.5° |
C8 | C7 | C5 | C10 | 30.3° | 29.7° |
C8 | C7 | C5 | C4 | 145.1° | 148.8° |
C7 | C8 | H18 | H28 | 122.6° | 121.4° |
C7 | C8 | C9 | H19 | 134.3° | 141.9° |
C7 | C8 | C9 | H29 | 107.4° | 94.8° |
O1 | C7 | C5 | C6 | 88.5° | 93.5° |
O1 | C7 | C5 | C10 | 154.1° | 150.3° |
O1 | C7 | C5 | C4 | 39.4° | 31.2° |
O1 | C7 | C8 | H18 | 66.0° | 56.7° |
O1 | C7 | C8 | H28 | 51.7° | 64.7° |
C9 | C10 | C5 | C7 | 38.5° | 44.3° |
C9 | C10 | C5 | C6 | 77.6° | 71.6° |
C9 | C10 | C5 | C12 | 129.4° | 121.3° |
C9 | C10 | C5 | H10 | 116.7° | 117.6° |
C9 | C10 | C5 | C4 | 160.2° | 169.5° |
C9 | C10 | C12 | H10 | 115.4° | 127.8° |
C9 | C10 | C12 | C14 | 47.0° | 65.6° |
C9 | C10 | C12 | C2 | 167.0° | 176.5° |
C10 | C9 | C8 | H18 | 134.2° | 95.8° |
C10 | C9 | C8 | H28 | 108.1° | 142.8° |
C10 | C9 | H19 | H29 | 121.8° | 123.4° |
C9 | C10 | C12 | H12 | 70.6° | 57.4° |
C7 | C5 | C6 | C10 | 109.5° | 112.5° |
C7 | C5 | C6 | C4 | 130.7° | 129.3° |
C7 | C5 | C10 | C4 | 121.7° | 125.2° |
C7 | C5 | C10 | C12 | 167.9° | 165.6° |
C7 | C5 | C4 | C3 | 166.1° | 179.8° |
C7 | C5 | C4 | H14 | 73.9° | 60.2° |
C7 | C5 | C4 | H24 | 46.1° | 60.6° |
C7 | C5 | C6 | H16 | 160.2° | 57.9° |
C7 | C5 | C6 | H26 | 79.7° | 62.1° |
C7 | C5 | C6 | H36 | 40.2° | 177.9° |
C5 | C7 | C8 | H18 | 109.7° | 123.3° |
C5 | C7 | C8 | H28 | 132.7° | 115.3° |
C7 | C5 | C10 | H10 | 78.3° | 73.3° |
C6 | C5 | C10 | C4 | 122.2° | 118.9° |
C6 | C5 | C10 | C12 | 51.8° | 49.7° |
C6 | C5 | C4 | C3 | 66.7° | 55.3° |
C6 | C5 | C4 | H14 | 53.3° | 64.3° |
C6 | C5 | C4 | H24 | 173.3° | 174.9° |
C5 | C6 | H16 | H26 | 120.0° | 120.0° |
C5 | C6 | H16 | H36 | 120.0° | 120.0° |
C5 | C6 | H26 | H36 | 120.0° | 120.0° |
C6 | C5 | C10 | H10 | 165.7° | 170.7° |
C5 | C10 | C12 | H10 | 122.5° | 120.9° |
C5 | C10 | C12 | C14 | 169.1° | 176.9° |
C5 | C10 | C12 | C2 | 70.8° | 65.2° |
C10 | C5 | C4 | C3 | 55.8° | 63.6° |
C10 | C5 | C4 | H14 | 175.7° | 176.8° |
C10 | C5 | C4 | H24 | 64.3° | 56.0° |
C10 | C5 | C6 | H16 | 90.3° | 54.6° |
C10 | C5 | C6 | H26 | 29.7° | 174.6° |
C10 | C5 | C6 | H36 | 149.7° | 65.3° |
C5 | C10 | C9 | H19 | 154.2° | 159.1° |
C5 | C10 | C9 | H29 | 87.5° | 77.5° |
C5 | C10 | C12 | H12 | 51.5° | 53.9° |
C4 | C5 | C10 | C12 | 70.4° | 69.2° |
C5 | C4 | C3 | H14 | 120.0° | 119.6° |
C5 | C4 | C3 | H24 | 120.0° | 119.7° |
C5 | C4 | C3 | C2 | 49.0° | 56.9° |
C5 | C4 | H14 | H24 | 120.0° | 120.9° |
C4 | C5 | C6 | H16 | 29.5° | 172.8° |
C4 | C5 | C6 | H26 | 149.6° | 67.2° |
C4 | C5 | C6 | H36 | 90.5° | 52.8° |
C4 | C5 | C10 | H10 | 43.4° | 51.8° |
C5 | C4 | C3 | H13 | 71.0° | 177.3° |
C5 | C4 | C3 | H23 | 166.8° | 63.4° |
C10 | C12 | C14 | C2 | 115.3° | 117.4° |
C10 | C12 | C14 | H12 | 122.1° | 122.6° |
C10 | C12 | C14 | C15 | 165.6° | 172.3° |
C10 | C12 | C2 | H12 | 121.9° | 119.1° |
C10 | C12 | C2 | C3 | 59.4° | 60.2° |
C10 | C12 | C2 | C21 | 174.0° | 175.1° |
C10 | C12 | C2 | H2 | 57.8° | 57.9° |
C12 | C10 | C9 | H19 | 81.7° | 86.6° |
C12 | C10 | C9 | H29 | 36.7° | 36.9° |
C10 | C12 | C14 | H114 | 45.6° | 68.0° |
C10 | C12 | C14 | H214 | 76.9° | 52.6° |
C12 | C14 | C15 | H114 | 120.0° | 119.7° |
C12 | C14 | C15 | H214 | 117.5° | 119.7° |
C14 | C12 | C2 | H12 | 117.6° | 120.5° |
C12 | C14 | C15 | C16 | 21.7° | 48.6° |
C14 | C12 | C2 | C3 | 179.9° | 179.3° |
C14 | C12 | C2 | C21 | 53.5° | 54.6° |
C14 | C12 | C2 | H2 | 62.7° | 62.6° |
C14 | C12 | C10 | H10 | 68.4° | 62.2° |
C12 | C14 | H114 | H214 | 117.7° | 120.6° |
C12 | C14 | C15 | H115 | 141.8° | 169.1° |
C12 | C14 | C15 | H215 | 95.8° | 71.8° |
C15 | C14 | C12 | C2 | 50.3° | 70.3° |
C14 | C15 | C16 | H115 | 120.0° | 120.4° |
C14 | C15 | C16 | H215 | 117.5° | 120.5° |
C14 | C15 | C16 | C21 | 3.5° | 14.9° |
C14 | C15 | C16 | C17 | 175.8° | 165.2° |
C15 | C14 | C12 | H12 | 72.2° | 49.7° |
C15 | C14 | H114 | H214 | 117.7° | 120.6° |
C14 | C15 | H115 | H215 | 117.7° | 119.1° |
C12 | C2 | C3 | C4 | 52.4° | 55.9° |
C12 | C2 | C3 | C21 | 126.3° | 123.7° |
C12 | C2 | C3 | H2 | 117.5° | 117.6° |
C12 | C2 | C21 | H2 | 117.4° | 116.8° |
C12 | C2 | C21 | C16 | 29.8° | 20.9° |
C12 | C2 | C21 | C20 | 151.0° | 159.4° |
C2 | C12 | C10 | H10 | 51.6° | 55.7° |
C12 | C2 | C3 | H13 | 67.6° | 176.3° |
C12 | C2 | C3 | H23 | 170.2° | 64.3° |
C2 | C12 | C14 | H114 | 69.6° | 49.4° |
C2 | C12 | C14 | H214 | 167.8° | 170.1° |
C4 | C3 | C2 | H13 | 120.0° | 120.4° |
C4 | C3 | C2 | H23 | 117.8° | 120.3° |
C4 | C3 | C2 | C21 | 178.6° | 179.7° |
C4 | C3 | C2 | H2 | 65.2° | 61.7° |
C3 | C4 | H14 | H24 | 120.0° | 120.8° |
C4 | C3 | H13 | H23 | 118.0° | 119.4° |
C15 | C16 | C21 | C2 | 0.9° | 0.7° |
C15 | C16 | C21 | C17 | 179.3° | 179.9° |
C15 | C16 | C21 | C20 | 180.0° | 179.5° |
C15 | C16 | C17 | C18 | 179.8° | 179.6° |
C16 | C15 | C14 | H114 | 98.2° | 71.1° |
C16 | C15 | C14 | H214 | 139.2° | 168.3° |
C16 | C15 | H115 | H215 | 117.7° | 119.1° |
C15 | C16 | C17 | H17 | 0.2° | 0.4° |
C3 | C2 | C21 | H2 | 117.0° | 118.7° |
C3 | C2 | C21 | C16 | 155.5° | 145.3° |
C3 | C2 | C21 | C20 | 25.4° | 34.9° |
C2 | C3 | C4 | H14 | 169.0° | 176.5° |
C2 | C3 | C4 | H24 | 71.0° | 62.7° |
C3 | C2 | C12 | H12 | 62.5° | 58.9° |
C2 | C3 | H13 | H23 | 118.0° | 119.4° |
C2 | C21 | C16 | C20 | 179.1° | 179.8° |
C2 | C21 | C16 | C17 | 179.8° | 179.4° |
C2 | C21 | C20 | C19 | 179.6° | 179.6° |
C21 | C2 | C12 | H12 | 64.1° | 65.9° |
C21 | C2 | C3 | H13 | 58.7° | 60.0° |
C21 | C2 | C3 | H23 | 63.5° | 59.4° |
C2 | C21 | C20 | H20 | 0.4° | 0.5° |
C21 | C16 | C17 | C18 | 0.8° | 0.2° |
C16 | C21 | C20 | C19 | 0.4° | 0.2° |
C16 | C21 | C2 | H2 | 87.5° | 96.0° |
C21 | C16 | C15 | H115 | 116.5° | 135.3° |
C21 | C16 | C15 | H215 | 121.0° | 105.5° |
C21 | C16 | C17 | H17 | 179.2° | 179.7° |
C16 | C21 | C20 | H20 | 179.6° | 179.7° |
C17 | C16 | C21 | C20 | 0.7° | 0.3° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.8° | 0.0° |
C16 | C17 | C18 | O3 | 179.7° | 179.9° |
C17 | C16 | C15 | H115 | 64.2° | 44.8° |
C17 | C16 | C15 | H215 | 58.3° | 74.3° |
C21 | C20 | C19 | H20 | 180.0° | 179.9° |
C21 | C20 | C19 | C18 | 0.3° | 0.1° |
C20 | C21 | C2 | H2 | 91.6° | 83.8° |
C21 | C20 | C19 | H19A | 179.7° | 179.9° |
C17 | C18 | C19 | C20 | 0.5° | 0.2° |
C17 | C18 | C19 | O3 | 179.5° | 180.0° |
C17 | C18 | O3 | HO3 | 8.1° | 90.0° |
C17 | C18 | C19 | H19A | 179.5° | 179.8° |
C20 | C19 | C18 | H19A | 180.0° | 180.0° |
C20 | C19 | C18 | O3 | 180.0° | 179.8° |
C19 | C18 | O3 | HO3 | 171.5° | 90.0° |
C19 | C18 | C17 | H17 | 179.3° | 180.0° |
C18 | C19 | C20 | H20 | 179.6° | 180.0° |
O3 | C18 | C17 | H17 | 0.3° | 0.0° |
O3 | C18 | C19 | H19A | 0.0° | 0.2° |
H2 | C2 | C12 | H12 | 179.7° | 176.9° |
H2 | C2 | C3 | H13 | 174.9° | 58.7° |
H2 | C2 | C3 | H23 | 52.6° | 178.1° |
H14 | C4 | C3 | H13 | 49.0° | 63.1° |
H14 | C4 | C3 | H23 | 73.2° | 56.2° |
H24 | C4 | C3 | H13 | 169.0° | 57.6° |
H24 | C4 | C3 | H23 | 46.8° | 177.0° |
H16 | C6 | H26 | H36 | 120.0° | 120.0° |
H18 | C8 | C9 | H19 | 105.7° | 22.6° |
H18 | C8 | C9 | H29 | 12.6° | 145.9° |
H28 | C8 | C9 | H19 | 11.9° | 98.9° |
H28 | C8 | C9 | H29 | 130.2° | 24.5° |
H19 | C9 | C10 | H10 | 31.3° | 41.4° |
H29 | C9 | C10 | H10 | 149.7° | 164.8° |
H10 | C10 | C12 | H12 | 174.0° | 174.8° |
H12 | C12 | C14 | H114 | 167.8° | 169.4° |
H12 | C12 | C14 | H214 | 45.2° | 69.9° |
H114 | C14 | C15 | H115 | 21.8° | 49.4° |
H114 | C14 | C15 | H215 | 144.3° | 168.5° |
H214 | C14 | C15 | H115 | 100.8° | 71.3° |
H214 | C14 | C15 | H215 | 21.7° | 47.8° |
H19A | C19 | C20 | H20 | 0.4° | 0.0° |