8O0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C11 | sing | 1.53Å | 1.54Å | |
| C17 | C11 | sing | 1.53Å | 1.55Å | |
| C01 | C02 | doub | 1.39Å | 1.36Å | Aromatic |
| C01 | C06 | sing | 1.36Å | 1.35Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | C06 | sing | 1.50Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.56Å | |
| C06 | C05 | doub | 1.40Å | 1.34Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | C15 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C05 | C04 | sing | 1.40Å | 1.34Å | Aromatic |
| C05 | C08 | sing | 1.46Å | 1.34Å | Aromatic |
| C04 | N01 | sing | 1.36Å | 1.27Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C12 | sing | 1.52Å | 1.54Å | |
| C08 | C07 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C07 | sing | 1.39Å | 1.28Å | Aromatic |
| C21 | N02 | trip | 1.14Å | 1.16Å | |
| C14 | CL01 | sing | 1.80Å | 1.80Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| N02 | C12 | sing | 1.43Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C19 | sing | 1.53Å | 1.55Å | |
| C13 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | C20 | doub | 1.31Å | 1.34Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H12 | sing | 1.08Å | 1.08Å | |
| C02 | H13 | sing | 1.08Å | 1.08Å | |
| C03 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| N01 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C11 | C17 | 109.3° | 109.4° |
| C18 | C11 | C06 | 107.4° | 109.3° |
| C18 | C11 | C10 | 112.3° | 109.3° |
| C11 | C18 | H20 | 109.5° | 109.5° |
| C11 | C18 | H21 | 109.4° | 109.5° |
| C11 | C18 | H22 | 109.5° | 109.5° |
| C17 | C11 | C06 | 110.0° | 109.3° |
| C17 | C11 | C10 | 109.2° | 109.3° |
| C11 | C17 | H4 | 109.5° | 109.4° |
| C11 | C17 | H5 | 109.5° | 109.5° |
| C11 | C17 | H6 | 109.5° | 109.5° |
| C02 | C01 | C06 | 121.5° | 120.3° |
| C01 | C02 | C03 | 122.2° | 124.2° |
| C02 | C01 | H12 | 119.2° | 119.8° |
| C01 | C02 | H13 | 118.9° | 117.9° |
| C01 | C06 | C11 | 127.0° | 128.3° |
| C01 | C06 | C05 | 114.9° | 115.3° |
| C06 | C01 | H12 | 119.3° | 119.8° |
| C02 | C03 | C04 | 116.3° | 116.9° |
| C03 | C02 | H13 | 118.9° | 117.9° |
| C02 | C03 | H14 | 121.8° | 121.6° |
| C06 | C11 | C10 | 108.6° | 110.2° |
| C11 | C06 | C05 | 118.1° | 116.4° |
| C11 | C10 | C15 | 113.8° | 108.4° |
| C11 | C10 | C09 | 115.6° | 112.5° |
| C11 | C10 | H1 | 104.7° | 108.5° |
| C06 | C05 | C04 | 124.3° | 126.1° |
| C06 | C05 | C08 | 127.6° | 125.6° |
| C03 | C04 | C05 | 120.8° | 117.2° |
| C03 | C04 | N01 | 132.2° | 137.2° |
| C04 | C03 | H14 | 121.9° | 121.6° |
| C15 | C10 | C09 | 111.9° | 109.4° |
| C10 | C15 | C14 | 115.2° | 109.9° |
| C15 | C10 | H1 | 104.8° | 109.0° |
| C10 | C15 | H2 | 108.0° | 109.4° |
| C10 | C15 | H3 | 108.0° | 109.4° |
| C10 | C09 | C08 | 106.0° | 107.7° |
| C10 | C09 | C12 | 112.1° | 110.5° |
| C09 | C10 | H1 | 104.8° | 109.0° |
| C10 | C09 | H16 | 106.3° | 109.4° |
| C04 | C05 | C08 | 108.2° | 108.3° |
| C05 | C04 | N01 | 107.0° | 105.6° |
| C05 | C08 | C09 | 122.6° | 118.2° |
| C05 | C08 | C07 | 104.9° | 105.5° |
| C04 | N01 | C07 | 111.3° | 110.4° |
| C04 | N01 | H26 | 124.4° | 124.9° |
| C15 | C14 | CL01 | 109.5° | 109.5° |
| C15 | C14 | C13 | 113.8° | 109.2° |
| C14 | C15 | H2 | 108.0° | 109.4° |
| C14 | C15 | H3 | 108.0° | 109.4° |
| C15 | C14 | H18 | 106.7° | 109.5° |
| C08 | C09 | C12 | 118.6° | 110.6° |
| C09 | C08 | C07 | 132.6° | 136.3° |
| C08 | C09 | H16 | 106.7° | 109.4° |
| C09 | C12 | N02 | 108.1° | 109.3° |
| C09 | C12 | C13 | 116.8° | 110.1° |
| C12 | C09 | H16 | 106.4° | 109.2° |
| C09 | C12 | H17 | 107.7° | 109.4° |
| C08 | C07 | N01 | 108.7° | 110.3° |
| C08 | C07 | H15 | 125.6° | 124.9° |
| N01 | C07 | H15 | 125.7° | 124.8° |
| C07 | N01 | H26 | 124.3° | 124.7° |
| C21 | N02 | C12 | 178.8° | 180.0° |
| CL01 | C14 | C13 | 115.3° | 109.5° |
| CL01 | C14 | H18 | 104.2° | 109.6° |
| C14 | C13 | C12 | 109.8° | 109.1° |
| C14 | C13 | C19 | 112.4° | 109.5° |
| C14 | C13 | C16 | 109.0° | 109.6° |
| C13 | C14 | H18 | 106.5° | 109.5° |
| N02 | C12 | C13 | 108.6° | 109.4° |
| N02 | C12 | H17 | 107.9° | 109.2° |
| C12 | C13 | C19 | 109.9° | 109.5° |
| C12 | C13 | C16 | 106.0° | 109.6° |
| C13 | C12 | H17 | 107.4° | 109.4° |
| C19 | C13 | C16 | 109.7° | 109.5° |
| C13 | C19 | H23 | 109.5° | 109.5° |
| C13 | C19 | H24 | 109.4° | 109.4° |
| C13 | C19 | H25 | 109.5° | 109.4° |
| C13 | C16 | C20 | 129.6° | 119.9° |
| C13 | C16 | H19 | 115.2° | 120.0° |
| C16 | C20 | H7 | 120.0° | 119.9° |
| C16 | C20 | H8 | 120.0° | 120.0° |
| C20 | C16 | H19 | 115.3° | 120.0° |
| H2 | C15 | H3 | 109.5° | 109.3° |
| H4 | C17 | H5 | 109.4° | 109.4° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H7 | C20 | H8 | 120.0° | 120.0° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.4° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H25 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C11 | C17 | C06 | 117.7° | 119.6° |
| C18 | C11 | C17 | C10 | 123.2° | 119.6° |
| C18 | C11 | C06 | C01 | 34.3° | 30.4° |
| C18 | C11 | C06 | C10 | 121.7° | 120.2° |
| C18 | C11 | C06 | C05 | 146.3° | 149.9° |
| C18 | C11 | C10 | C15 | 38.5° | 59.2° |
| C18 | C11 | C10 | C09 | 170.0° | 179.8° |
| C18 | C11 | C10 | H1 | 75.3° | 59.1° |
| C18 | C11 | C17 | H4 | 180.0° | 59.6° |
| C18 | C11 | C17 | H5 | 60.0° | 60.4° |
| C18 | C11 | C17 | H6 | 60.0° | 179.6° |
| C11 | C18 | H20 | H21 | 120.0° | 120.0° |
| C11 | C18 | H20 | H22 | 120.0° | 120.1° |
| C11 | C18 | H21 | H22 | 120.0° | 120.1° |
| C17 | C11 | C06 | C01 | 84.5° | 89.3° |
| C17 | C11 | C06 | C10 | 119.5° | 120.2° |
| C17 | C11 | C06 | C05 | 94.8° | 90.4° |
| C17 | C11 | C10 | C15 | 159.9° | 178.8° |
| C17 | C11 | C10 | C09 | 68.6° | 60.1° |
| C17 | C11 | C10 | H1 | 46.1° | 60.6° |
| C11 | C17 | H4 | H5 | 120.0° | 120.0° |
| C11 | C17 | H4 | H6 | 120.0° | 120.0° |
| C11 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C11 | C18 | H20 | 180.0° | 60.0° |
| C17 | C11 | C18 | H21 | 60.0° | 180.0° |
| C17 | C11 | C18 | H22 | 60.0° | 60.0° |
| C02 | C01 | C06 | H12 | 180.0° | 179.9° |
| C01 | C02 | C03 | H13 | 180.0° | 180.0° |
| C02 | C01 | C06 | C11 | 180.0° | 179.5° |
| C02 | C01 | C06 | C05 | 0.6° | 0.2° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C01 | C02 | C03 | H14 | 179.8° | 180.0° |
| C06 | C01 | C02 | C03 | 0.7° | 0.0° |
| C01 | C06 | C11 | C05 | 179.4° | 179.7° |
| C01 | C06 | C11 | C10 | 156.0° | 150.5° |
| C01 | C06 | C05 | C04 | 0.2° | 0.4° |
| C01 | C06 | C05 | C08 | 179.6° | 179.6° |
| C06 | C01 | C02 | H13 | 179.3° | 180.0° |
| C02 | C03 | C04 | H14 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | N01 | 180.0° | 180.0° |
| C03 | C02 | C01 | H12 | 179.3° | 179.9° |
| C06 | C11 | C10 | C15 | 80.1° | 61.0° |
| C06 | C11 | C10 | C09 | 51.3° | 60.1° |
| C11 | C06 | C05 | C04 | 179.6° | 179.4° |
| C11 | C06 | C05 | C08 | 0.1° | 0.7° |
| C06 | C11 | C10 | H1 | 166.1° | 179.2° |
| C06 | C11 | C17 | H4 | 62.3° | 60.0° |
| C06 | C11 | C17 | H5 | 57.7° | 180.0° |
| C06 | C11 | C17 | H6 | 177.7° | 60.0° |
| C11 | C06 | C01 | H12 | 0.0° | 0.4° |
| C06 | C11 | C18 | H20 | 60.7° | 59.6° |
| C06 | C11 | C18 | H21 | 179.3° | 60.4° |
| C06 | C11 | C18 | H22 | 59.3° | 179.6° |
| C10 | C11 | C06 | C05 | 24.7° | 29.8° |
| C11 | C10 | C15 | C09 | 133.3° | 123.0° |
| C11 | C10 | C15 | H1 | 113.7° | 117.9° |
| C11 | C10 | C09 | H1 | 114.6° | 120.4° |
| C11 | C10 | C15 | C14 | 176.8° | 178.1° |
| C11 | C10 | C09 | C08 | 49.8° | 57.3° |
| C11 | C10 | C09 | C12 | 179.3° | 178.2° |
| C11 | C10 | C15 | H2 | 55.9° | 57.9° |
| C11 | C10 | C15 | H3 | 62.4° | 61.8° |
| C10 | C11 | C17 | H4 | 56.8° | 179.2° |
| C10 | C11 | C17 | H5 | 176.8° | 59.2° |
| C10 | C11 | C17 | H6 | 63.2° | 60.8° |
| C11 | C10 | C09 | H16 | 63.4° | 61.5° |
| C10 | C11 | C18 | H20 | 58.6° | 179.6° |
| C10 | C11 | C18 | H21 | 61.4° | 60.4° |
| C10 | C11 | C18 | H22 | 178.6° | 59.7° |
| C06 | C05 | C04 | C03 | 0.3° | 0.3° |
| C06 | C05 | C04 | C08 | 179.8° | 180.0° |
| C06 | C05 | C04 | N01 | 179.9° | 179.7° |
| C06 | C05 | C08 | C09 | 0.1° | 0.6° |
| C06 | C05 | C08 | C07 | 179.9° | 179.7° |
| C05 | C06 | C01 | H12 | 179.4° | 179.9° |
| C03 | C04 | C05 | N01 | 179.8° | 180.0° |
| C03 | C04 | C05 | C08 | 180.0° | 179.7° |
| C03 | C04 | N01 | C07 | 179.9° | 179.8° |
| C04 | C03 | C02 | H13 | 179.8° | 179.9° |
| C03 | C04 | N01 | H26 | 0.1° | 0.3° |
| C15 | C10 | C09 | H1 | 113.0° | 119.0° |
| C10 | C15 | C14 | H2 | 120.8° | 120.1° |
| C10 | C15 | C14 | H3 | 120.8° | 120.2° |
| C15 | C10 | C09 | C08 | 82.5° | 63.2° |
| C15 | C10 | C09 | C12 | 48.3° | 57.7° |
| C10 | C15 | C14 | CL01 | 178.7° | 179.2° |
| C10 | C15 | C14 | C13 | 50.6° | 60.9° |
| C10 | C15 | H2 | H3 | 117.4° | 119.8° |
| C15 | C10 | C09 | H16 | 164.2° | 178.0° |
| C10 | C15 | C14 | H18 | 66.5° | 59.0° |
| C10 | C09 | C08 | C05 | 24.1° | 27.0° |
| C09 | C10 | C15 | C14 | 50.0° | 59.0° |
| C10 | C09 | C08 | C12 | 127.0° | 120.8° |
| C10 | C09 | C08 | H16 | 113.0° | 118.8° |
| C10 | C09 | C12 | H16 | 115.8° | 120.4° |
| C10 | C09 | C08 | C07 | 155.8° | 152.6° |
| C10 | C09 | C12 | N02 | 72.3° | 61.7° |
| C10 | C09 | C12 | C13 | 50.5° | 58.5° |
| C09 | C10 | C15 | H2 | 170.8° | 179.1° |
| C09 | C10 | C15 | H3 | 70.9° | 61.2° |
| C10 | C09 | C12 | H17 | 171.4° | 178.8° |
| C04 | C05 | C08 | C09 | 179.9° | 179.4° |
| C04 | C05 | C08 | C07 | 0.1° | 0.3° |
| C05 | C04 | N01 | C07 | 0.1° | 0.2° |
| C05 | C04 | C03 | H14 | 179.8° | 179.9° |
| C05 | C04 | N01 | H26 | 179.9° | 179.8° |
| C08 | C05 | C04 | N01 | 0.1° | 0.3° |
| C05 | C08 | C09 | C07 | 179.9° | 179.6° |
| C05 | C08 | C09 | C12 | 151.1° | 147.8° |
| C05 | C08 | C07 | N01 | 0.1° | 0.2° |
| C05 | C08 | C07 | H15 | 179.9° | 179.8° |
| C05 | C08 | C09 | H16 | 88.9° | 91.8° |
| C04 | N01 | C07 | C08 | 0.0° | 0.0° |
| C04 | N01 | C07 | H26 | 180.0° | 179.9° |
| N01 | C04 | C03 | H14 | 0.0° | 0.1° |
| C04 | N01 | C07 | H15 | 180.0° | 180.0° |
| C15 | C14 | CL01 | C13 | 129.8° | 119.7° |
| C15 | C14 | CL01 | H18 | 113.8° | 120.1° |
| C15 | C14 | C13 | H18 | 117.2° | 119.9° |
| C15 | C14 | C13 | C12 | 47.5° | 60.8° |
| C15 | C14 | C13 | C19 | 75.0° | 59.1° |
| C15 | C14 | C13 | C16 | 163.2° | 179.3° |
| C14 | C15 | C10 | H1 | 63.0° | 60.1° |
| C14 | C15 | H2 | H3 | 117.4° | 119.8° |
| C08 | C09 | C12 | H16 | 120.1° | 120.5° |
| C09 | C08 | C07 | N01 | 179.9° | 179.4° |
| C08 | C09 | C12 | N02 | 163.6° | 179.2° |
| C08 | C09 | C12 | C13 | 73.6° | 60.6° |
| C08 | C09 | C10 | H1 | 164.5° | 177.8° |
| C09 | C08 | C07 | H15 | 0.0° | 0.6° |
| C08 | C09 | C12 | H17 | 47.3° | 59.6° |
| C12 | C09 | C08 | C07 | 28.8° | 31.8° |
| C09 | C12 | N02 | C21 | 161.0° | 157.3° |
| C09 | C12 | C13 | C14 | 49.1° | 59.7° |
| C09 | C12 | N02 | C13 | 127.6° | 120.6° |
| C09 | C12 | N02 | H17 | 116.2° | 119.7° |
| C09 | C12 | C13 | H17 | 121.0° | 120.3° |
| C09 | C12 | C13 | C19 | 75.0° | 60.1° |
| C09 | C12 | C13 | C16 | 166.6° | 179.7° |
| C12 | C09 | C10 | H1 | 64.6° | 61.3° |
| C08 | C07 | N01 | H15 | 180.0° | 180.0° |
| C07 | C08 | C09 | H16 | 91.2° | 88.6° |
| C08 | C07 | N01 | H26 | 180.0° | 180.0° |
| C21 | N02 | C12 | C13 | 71.3° | 36.7° |
| C21 | N02 | C12 | H17 | 44.8° | 83.0° |
| CL01 | C14 | C13 | H18 | 115.0° | 120.2° |
| CL01 | C14 | C13 | C12 | 175.3° | 179.3° |
| CL01 | C14 | C13 | C19 | 52.7° | 60.8° |
| CL01 | C14 | C13 | C16 | 69.1° | 59.4° |
| CL01 | C14 | C15 | H2 | 57.9° | 59.1° |
| CL01 | C14 | C15 | H3 | 60.5° | 60.6° |
| C14 | C13 | C12 | N02 | 73.4° | 60.4° |
| C14 | C13 | C12 | C19 | 124.1° | 119.9° |
| C14 | C13 | C12 | C16 | 117.5° | 119.9° |
| C14 | C13 | C19 | C16 | 121.4° | 120.2° |
| C14 | C13 | C16 | C20 | 57.0° | 120.2° |
| C13 | C14 | C15 | H2 | 171.4° | 179.0° |
| C13 | C14 | C15 | H3 | 70.2° | 59.3° |
| C14 | C13 | C12 | H17 | 170.1° | 180.0° |
| C14 | C13 | C16 | H19 | 123.0° | 59.8° |
| C14 | C13 | C19 | H23 | 180.0° | 71.4° |
| C14 | C13 | C19 | H24 | 60.0° | 48.6° |
| C14 | C13 | C19 | H25 | 60.0° | 168.6° |
| N02 | C12 | C13 | H17 | 116.5° | 119.6° |
| N02 | C12 | C13 | C19 | 162.6° | 179.7° |
| N02 | C12 | C13 | C16 | 44.2° | 59.5° |
| N02 | C12 | C09 | H16 | 43.5° | 58.7° |
| C12 | C13 | C19 | C16 | 116.1° | 120.2° |
| C12 | C13 | C16 | C20 | 175.1° | 120.1° |
| C13 | C12 | C09 | H16 | 166.3° | 178.9° |
| C12 | C13 | C14 | H18 | 69.7° | 59.1° |
| C12 | C13 | C16 | H19 | 4.9° | 59.8° |
| C12 | C13 | C19 | H23 | 57.5° | 169.0° |
| C12 | C13 | C19 | H24 | 177.5° | 71.0° |
| C12 | C13 | C19 | H25 | 62.5° | 49.0° |
| C19 | C13 | C16 | C20 | 66.4° | 0.0° |
| C19 | C13 | C12 | H17 | 46.1° | 60.1° |
| C19 | C13 | C14 | H18 | 167.8° | 179.0° |
| C19 | C13 | C16 | H19 | 113.6° | 180.0° |
| C13 | C19 | H23 | H24 | 120.0° | 120.0° |
| C13 | C19 | H23 | H25 | 120.0° | 120.0° |
| C13 | C19 | H24 | H25 | 120.0° | 119.9° |
| C13 | C16 | C20 | H19 | 180.0° | 180.0° |
| C13 | C16 | C20 | H7 | 0.0° | 180.0° |
| C13 | C16 | C20 | H8 | 180.0° | 0.0° |
| C16 | C13 | C12 | H17 | 72.4° | 60.1° |
| C16 | C13 | C14 | H18 | 46.0° | 60.8° |
| C16 | C13 | C19 | H23 | 58.6° | 48.8° |
| C16 | C13 | C19 | H24 | 61.4° | 168.8° |
| C16 | C13 | C19 | H25 | 178.6° | 71.2° |
| C16 | C20 | H7 | H8 | 180.0° | 180.0° |
| H1 | C10 | C15 | H2 | 57.8° | 60.0° |
| H1 | C10 | C15 | H3 | 176.1° | 179.7° |
| H1 | C10 | C09 | H16 | 51.2° | 59.0° |
| H2 | C15 | C14 | H18 | 54.3° | 61.1° |
| H3 | C15 | C14 | H18 | 172.7° | 179.2° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C20 | C16 | H19 | 180.0° | 0.0° |
| H8 | C20 | C16 | H19 | 0.0° | NaN° |
| H12 | C01 | C02 | H13 | 0.7° | 0.1° |
| H13 | C02 | C03 | H14 | 0.3° | 0.0° |
| H15 | C07 | N01 | H26 | 0.0° | 0.0° |
| H16 | C09 | C12 | H17 | 72.9° | 60.9° |
| H20 | C18 | H21 | H22 | 120.0° | 119.9° |
| H23 | C19 | H24 | H25 | 120.0° | 120.1° |
