A1EBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| O02 | C13 | doub | 1.21Å | 1.19Å | |
| C16 | O03 | sing | 1.43Å | 1.40Å | |
| C16 | C14 | sing | 1.53Å | 1.59Å | |
| C21 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.59Å | |
| C13 | O01 | sing | 1.34Å | 1.49Å | |
| C19 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.65Å | |
| C10 | C06 | sing | 1.54Å | 1.51Å | |
| O01 | C11 | sing | 1.45Å | 1.35Å | |
| C11 | C09 | sing | 1.53Å | 1.63Å | |
| C08 | C06 | sing | 1.55Å | 1.58Å | |
| C08 | C07 | sing | 1.54Å | 1.52Å | |
| C06 | N04 | sing | 1.49Å | 1.32Å | |
| C09 | C05 | sing | 1.54Å | 1.53Å | |
| C07 | C05 | sing | 1.55Å | 1.58Å | |
| N04 | C05 | sing | 1.49Å | 1.28Å | |
| N04 | C12 | sing | 1.47Å | 1.33Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| O03 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C20 | C21 | 120.1° | 120.0° |
| C20 | C18 | C15 | 119.7° | 120.0° |
| C18 | C20 | H4 | 119.9° | 120.0° |
| C20 | C18 | H21 | 120.1° | 120.0° |
| C20 | C21 | C19 | 119.8° | 120.0° |
| C21 | C20 | H4 | 119.9° | 120.0° |
| C20 | C21 | H5 | 120.1° | 120.0° |
| C18 | C15 | C14 | 120.1° | 120.0° |
| C18 | C15 | C17 | 120.0° | 120.0° |
| C15 | C18 | H21 | 120.2° | 120.0° |
| O02 | C13 | C14 | 120.0° | 120.0° |
| O02 | C13 | O01 | 119.9° | 119.9° |
| O03 | C16 | C14 | 107.7° | 109.5° |
| O03 | C16 | H19 | 109.9° | 109.5° |
| O03 | C16 | H20 | 109.9° | 109.4° |
| C16 | O03 | H24 | 109.5° | 114.0° |
| C16 | C14 | C15 | 111.1° | 109.5° |
| C16 | C14 | C13 | 110.0° | 109.5° |
| C16 | C14 | H18 | 107.9° | 109.5° |
| C14 | C16 | H19 | 109.9° | 109.5° |
| C14 | C16 | H20 | 109.9° | 109.5° |
| C21 | C19 | C17 | 119.9° | 120.0° |
| C19 | C21 | H5 | 120.1° | 120.0° |
| C21 | C19 | H22 | 120.1° | 120.1° |
| C14 | C15 | C17 | 119.9° | 120.0° |
| C15 | C14 | C13 | 111.5° | 109.5° |
| C15 | C14 | H18 | 108.4° | 109.5° |
| C15 | C17 | C19 | 120.4° | 120.0° |
| C15 | C17 | H3 | 119.8° | 120.0° |
| C14 | C13 | O01 | 120.1° | 120.1° |
| C13 | C14 | H18 | 107.8° | 109.4° |
| C13 | O01 | C11 | 114.3° | 117.0° |
| C19 | C17 | H3 | 119.8° | 120.0° |
| C17 | C19 | H22 | 120.1° | 120.0° |
| C11 | C10 | C06 | 113.7° | 108.9° |
| C10 | C11 | O01 | 107.0° | 109.4° |
| C10 | C11 | C09 | 110.7° | 109.7° |
| C11 | C10 | H1 | 108.4° | 109.6° |
| C11 | C10 | H2 | 108.4° | 109.5° |
| C10 | C11 | H14 | 109.4° | 109.5° |
| C10 | C06 | C08 | 119.7° | 107.8° |
| C10 | C06 | N04 | 114.6° | 107.3° |
| C06 | C10 | H1 | 108.4° | 109.6° |
| C06 | C10 | H2 | 108.4° | 109.6° |
| C10 | C06 | H7 | 108.2° | 112.1° |
| O01 | C11 | C09 | 106.1° | 109.4° |
| O01 | C11 | H14 | 114.0° | 109.4° |
| C11 | C09 | C05 | 114.0° | 108.9° |
| C11 | C09 | H12 | 108.3° | 109.3° |
| C11 | C09 | H13 | 108.3° | 109.9° |
| C09 | C11 | H14 | 109.7° | 109.4° |
| C06 | C08 | C07 | 102.0° | 104.8° |
| C08 | C06 | N04 | 95.6° | 104.2° |
| C08 | C06 | H7 | 107.3° | 112.7° |
| C06 | C08 | H10 | 111.3° | 110.3° |
| C06 | C08 | H11 | 111.3° | 110.3° |
| C08 | C07 | C05 | 101.7° | 104.9° |
| C08 | C07 | H8 | 111.4° | 110.4° |
| C08 | C07 | H9 | 111.4° | 110.5° |
| C07 | C08 | H10 | 111.3° | 110.4° |
| C07 | C08 | H11 | 111.3° | 110.4° |
| C06 | N04 | C05 | 113.9° | 103.5° |
| C06 | N04 | C12 | 115.3° | 111.0° |
| N04 | C06 | H7 | 110.9° | 112.3° |
| C09 | C05 | C07 | 119.4° | 107.8° |
| C09 | C05 | N04 | 115.7° | 107.2° |
| C09 | C05 | H6 | 107.6° | 112.6° |
| C05 | C09 | H12 | 108.3° | 109.6° |
| C05 | C09 | H13 | 108.3° | 109.6° |
| C07 | C05 | N04 | 95.3° | 104.2° |
| C07 | C05 | H6 | 107.1° | 112.3° |
| C05 | C07 | H8 | 111.4° | 110.4° |
| C05 | C07 | H9 | 111.4° | 110.4° |
| C05 | N04 | C12 | 114.7° | 111.0° |
| N04 | C05 | H6 | 111.2° | 112.2° |
| N04 | C12 | H15 | 109.5° | 109.5° |
| N04 | C12 | H16 | 109.5° | 109.5° |
| N04 | C12 | H17 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.7° |
| H8 | C07 | H9 | 109.4° | 110.3° |
| H10 | C08 | H11 | 109.5° | 110.4° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C20 | C21 | H4 | 180.0° | 179.9° |
| C20 | C18 | C15 | H21 | 180.0° | 180.0° |
| C18 | C20 | C21 | C19 | 0.1° | 0.2° |
| C20 | C18 | C15 | C14 | 179.9° | 180.0° |
| C20 | C18 | C15 | C17 | 0.1° | 0.3° |
| C18 | C20 | C21 | H5 | 179.9° | 180.0° |
| C21 | C20 | C18 | C15 | 0.1° | 0.1° |
| C20 | C21 | C19 | H5 | 180.0° | 179.8° |
| C20 | C21 | C19 | C17 | 0.0° | 0.2° |
| C21 | C20 | C18 | H21 | 179.9° | 180.0° |
| C20 | C21 | C19 | H22 | 180.0° | 180.0° |
| C18 | C15 | C14 | C16 | 44.6° | 59.7° |
| C18 | C15 | C14 | C17 | 179.8° | 179.7° |
| C18 | C15 | C14 | C13 | 78.5° | 60.3° |
| C18 | C15 | C17 | C19 | 0.0° | 0.3° |
| C18 | C15 | C17 | H3 | 180.0° | 179.7° |
| C15 | C18 | C20 | H4 | 179.9° | 180.0° |
| C18 | C15 | C14 | H18 | 163.0° | 179.8° |
| O02 | C13 | C14 | C16 | 43.7° | 120.0° |
| O02 | C13 | C14 | C15 | 80.1° | 0.0° |
| O02 | C13 | C14 | O01 | 179.9° | 180.0° |
| O02 | C13 | O01 | C11 | 53.1° | 0.0° |
| O02 | C13 | C14 | H18 | 161.1° | 120.0° |
| O03 | C16 | C14 | H19 | 119.7° | 120.0° |
| O03 | C16 | C14 | H20 | 119.7° | 119.9° |
| O03 | C16 | C14 | C15 | 163.7° | 175.0° |
| O03 | C16 | C14 | C13 | 39.7° | 65.0° |
| O03 | C16 | C14 | H18 | 77.6° | 55.0° |
| O03 | C16 | H19 | H20 | 120.8° | 119.9° |
| C16 | C14 | C15 | C13 | 123.1° | 120.0° |
| C16 | C14 | C15 | H18 | 118.4° | 120.0° |
| C16 | C14 | C15 | C17 | 135.6° | 120.0° |
| C16 | C14 | C13 | H18 | 117.4° | 120.0° |
| C16 | C14 | C13 | O01 | 136.4° | 60.0° |
| C14 | C16 | H19 | H20 | 120.8° | 120.0° |
| C14 | C16 | O03 | H24 | 46.0° | 180.0° |
| C21 | C19 | C17 | C15 | 0.0° | 0.0° |
| C21 | C19 | C17 | H22 | 180.0° | 179.8° |
| C21 | C19 | C17 | H3 | 180.0° | 179.9° |
| C19 | C21 | C20 | H4 | 179.9° | 179.7° |
| C15 | C14 | C13 | H18 | 118.9° | 120.0° |
| C15 | C14 | C13 | O01 | 99.8° | 180.0° |
| C14 | C15 | C17 | C19 | 179.8° | 180.0° |
| C14 | C15 | C17 | H3 | 0.2° | 0.0° |
| C15 | C14 | C16 | H19 | 43.9° | 55.0° |
| C15 | C14 | C16 | H20 | 76.6° | 65.0° |
| C14 | C15 | C18 | H21 | 0.1° | 0.0° |
| C17 | C15 | C14 | C13 | 101.3° | 120.0° |
| C15 | C17 | C19 | H3 | 180.0° | 180.0° |
| C17 | C15 | C14 | H18 | 17.2° | 0.0° |
| C17 | C15 | C18 | H21 | 179.9° | 179.7° |
| C15 | C17 | C19 | H22 | 180.0° | 179.8° |
| C14 | C13 | O01 | C11 | 126.8° | 180.0° |
| C13 | C14 | C16 | H19 | 80.0° | 175.0° |
| C13 | C14 | C16 | H20 | 159.4° | 55.0° |
| C13 | O01 | C11 | C10 | 60.6° | 150.0° |
| C13 | O01 | C11 | C09 | 178.8° | 89.8° |
| C13 | O01 | C11 | H14 | 60.4° | 30.1° |
| O01 | C13 | C14 | H18 | 19.0° | 60.0° |
| C17 | C19 | C21 | H5 | 180.0° | 180.0° |
| C11 | C10 | C06 | H1 | 120.6° | 119.8° |
| C11 | C10 | C06 | H2 | 120.6° | 119.8° |
| C10 | C11 | O01 | C09 | 118.2° | 120.2° |
| C10 | C11 | O01 | H14 | 121.0° | 119.9° |
| C10 | C11 | C09 | H14 | 120.8° | 120.1° |
| C11 | C10 | C06 | C08 | 71.6° | 47.6° |
| C11 | C10 | C06 | N04 | 40.9° | 64.1° |
| C10 | C11 | C09 | C05 | 13.1° | 54.0° |
| C11 | C10 | H1 | H2 | 118.1° | 120.3° |
| C11 | C10 | C06 | H7 | 165.2° | 172.2° |
| C10 | C11 | C09 | H12 | 107.5° | 173.7° |
| C10 | C11 | C09 | H13 | 133.8° | 66.0° |
| C06 | C10 | C11 | O01 | 130.6° | 174.1° |
| C06 | C10 | C11 | C09 | 15.4° | 54.0° |
| C10 | C06 | C08 | N04 | 122.4° | 113.7° |
| C10 | C06 | C08 | H7 | 123.6° | 124.3° |
| C10 | C06 | C08 | C07 | 97.4° | 88.6° |
| C10 | C06 | N04 | H7 | 122.8° | 123.6° |
| C10 | C06 | N04 | C05 | 69.2° | 72.5° |
| C10 | C06 | N04 | C12 | 66.3° | 46.6° |
| C06 | C10 | H1 | H2 | 118.1° | 120.3° |
| C10 | C06 | C08 | H10 | 21.4° | 30.3° |
| C10 | C06 | C08 | H11 | 143.8° | 152.6° |
| C06 | C10 | C11 | H14 | 105.5° | 66.1° |
| O01 | C11 | C09 | H14 | 123.5° | 119.8° |
| O01 | C11 | C09 | C05 | 128.9° | 174.1° |
| O01 | C11 | C10 | H1 | 108.8° | 54.2° |
| O01 | C11 | C10 | H2 | 9.9° | 66.1° |
| O01 | C11 | C09 | H12 | 8.2° | 66.2° |
| O01 | C11 | C09 | H13 | 110.4° | 54.0° |
| C11 | C09 | C05 | H12 | 120.7° | 119.5° |
| C11 | C09 | C05 | H13 | 120.7° | 120.3° |
| C11 | C09 | C05 | C07 | 75.6° | 47.6° |
| C11 | C09 | C05 | N04 | 37.2° | 64.1° |
| C09 | C11 | C10 | H1 | 136.0° | 65.8° |
| C09 | C11 | C10 | H2 | 105.2° | 173.8° |
| C11 | C09 | C05 | H6 | 162.3° | 172.0° |
| C11 | C09 | H12 | H13 | 118.0° | 120.5° |
| C06 | C08 | C07 | H10 | 118.8° | 118.8° |
| C06 | C08 | C07 | H11 | 118.8° | 118.8° |
| C08 | C06 | N04 | H7 | 110.9° | 122.3° |
| C06 | C08 | C07 | C05 | 3.4° | 0.0° |
| C08 | C06 | N04 | C05 | 57.1° | 41.6° |
| C08 | C06 | N04 | C12 | 167.4° | 160.7° |
| C08 | C06 | C10 | H1 | 49.0° | 167.4° |
| C08 | C06 | C10 | H2 | 167.7° | 72.2° |
| C06 | C08 | C07 | H8 | 122.2° | 118.9° |
| C06 | C08 | C07 | H9 | 115.3° | 118.9° |
| C06 | C08 | H10 | H11 | 123.4° | 122.2° |
| C07 | C08 | C06 | N04 | 25.0° | 25.2° |
| C08 | C07 | C05 | C09 | 91.9° | 88.5° |
| C08 | C07 | C05 | H8 | 118.8° | 118.9° |
| C08 | C07 | C05 | H9 | 118.8° | 118.9° |
| C08 | C07 | C05 | N04 | 31.6° | 25.2° |
| C08 | C07 | C05 | H6 | 145.8° | 146.9° |
| C07 | C08 | C06 | H7 | 138.9° | 147.1° |
| C08 | C07 | H8 | H9 | 123.6° | 122.3° |
| C07 | C08 | H10 | H11 | 123.5° | 122.4° |
| C06 | N04 | C05 | C09 | 66.9° | 72.5° |
| C06 | N04 | C05 | C07 | 59.4° | 41.6° |
| C06 | N04 | C05 | C12 | 135.8° | 119.1° |
| N04 | C06 | C10 | H1 | 161.6° | 55.7° |
| N04 | C06 | C10 | H2 | 79.7° | 176.1° |
| C06 | N04 | C05 | H6 | 170.0° | 163.3° |
| N04 | C06 | C08 | H10 | 143.8° | 144.0° |
| N04 | C06 | C08 | H11 | 93.8° | 93.7° |
| C06 | N04 | C12 | H15 | 180.0° | 57.4° |
| C06 | N04 | C12 | H16 | 60.0° | 177.4° |
| C06 | N04 | C12 | H17 | 60.0° | 62.6° |
| C09 | C05 | C07 | N04 | 123.5° | 113.7° |
| C09 | C05 | C07 | H6 | 122.4° | 124.6° |
| C09 | C05 | N04 | H6 | 123.1° | 124.1° |
| C09 | C05 | N04 | C12 | 68.9° | 46.6° |
| C09 | C05 | C07 | H8 | 26.9° | 152.6° |
| C09 | C05 | C07 | H9 | 149.4° | 30.4° |
| C05 | C09 | H12 | H13 | 117.9° | 120.2° |
| C05 | C09 | C11 | H14 | 107.6° | 66.1° |
| C07 | C05 | N04 | H6 | 110.6° | 121.7° |
| C07 | C05 | N04 | C12 | 164.8° | 160.7° |
| C05 | C07 | H8 | H9 | 123.6° | 122.2° |
| C05 | C07 | C08 | H10 | 115.4° | 118.8° |
| C05 | C07 | C08 | H11 | 122.2° | 118.8° |
| C07 | C05 | C09 | H12 | 163.8° | 71.9° |
| C07 | C05 | C09 | H13 | 45.1° | 167.9° |
| C05 | N04 | C06 | H7 | 167.9° | 163.9° |
| N04 | C05 | C07 | H8 | 150.4° | 93.7° |
| N04 | C05 | C07 | H9 | 87.2° | 144.1° |
| N04 | C05 | C09 | H12 | 83.4° | 176.4° |
| N04 | C05 | C09 | H13 | 157.9° | 56.2° |
| C05 | N04 | C12 | H15 | 44.9° | 57.1° |
| C05 | N04 | C12 | H16 | 164.9° | 62.9° |
| C05 | N04 | C12 | H17 | 75.1° | 177.1° |
| C12 | N04 | C05 | H6 | 54.2° | 77.5° |
| C12 | N04 | C06 | H7 | 56.5° | 77.0° |
| N04 | C12 | H15 | H16 | 120.0° | 120.0° |
| N04 | C12 | H15 | H17 | 120.0° | 120.0° |
| N04 | C12 | H16 | H17 | 120.0° | 120.0° |
| H1 | C10 | C06 | H7 | 74.2° | 67.9° |
| H1 | C10 | C11 | H14 | 15.1° | 174.1° |
| H2 | C10 | C06 | H7 | 44.6° | 52.5° |
| H2 | C10 | C11 | H14 | 133.8° | 53.7° |
| H3 | C17 | C19 | H22 | 0.0° | 0.3° |
| H4 | C20 | C21 | H5 | 0.1° | 0.1° |
| H4 | C20 | C18 | H21 | 0.1° | 0.1° |
| H5 | C21 | C19 | H22 | 0.0° | 0.2° |
| H6 | C05 | C07 | H8 | 95.5° | 28.0° |
| H6 | C05 | C07 | H9 | 27.0° | 94.2° |
| H6 | C05 | C09 | H12 | 41.6° | 52.5° |
| H6 | C05 | C09 | H13 | 77.0° | 67.7° |
| H7 | C06 | C08 | H10 | 102.3° | 94.0° |
| H7 | C06 | C08 | H11 | 20.1° | 28.3° |
| H8 | C07 | C08 | H10 | 3.4° | 122.3° |
| H8 | C07 | C08 | H11 | 119.1° | 0.1° |
| H9 | C07 | C08 | H10 | 125.9° | 0.1° |
| H9 | C07 | C08 | H11 | 3.4° | 122.3° |
| H12 | C09 | C11 | H14 | 131.7° | 53.6° |
| H13 | C09 | C11 | H14 | 13.1° | 173.9° |
| H15 | C12 | H16 | H17 | 119.9° | 120.0° |
| H18 | C14 | C16 | H19 | 162.6° | 65.0° |
| H18 | C14 | C16 | H20 | 42.1° | 175.0° |
| H19 | C16 | O03 | H24 | 73.8° | 59.9° |
| H20 | C16 | O03 | H24 | 165.7° | 60.1° |
