A1D7F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | O07 | sing | 1.36Å | 1.42Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | O08 | sing | 1.36Å | 1.41Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | CL21 | sing | 1.80Å | 1.78Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| O07 | H22 | sing | 0.97Å | 0.95Å | |
| O08 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.8° | 120.1° |
| C01 | C02 | C03 | 118.7° | 119.9° |
| C01 | C02 | O07 | 115.9° | 120.1° |
| C02 | C01 | H9 | 119.1° | 119.9° |
| C01 | C06 | C05 | 119.7° | 120.1° |
| C01 | C06 | C09 | 117.6° | 119.9° |
| C06 | C01 | H9 | 119.1° | 120.0° |
| C03 | C02 | O07 | 125.4° | 120.0° |
| C02 | C03 | C04 | 120.1° | 119.9° |
| C02 | C03 | H10 | 120.0° | 120.1° |
| C02 | O07 | H22 | 109.5° | 114.0° |
| C03 | C04 | C05 | 119.7° | 119.9° |
| C03 | C04 | O08 | 122.0° | 120.0° |
| C04 | C03 | H10 | 119.9° | 120.0° |
| C05 | C04 | O08 | 118.4° | 120.1° |
| C04 | C05 | C06 | 120.0° | 120.1° |
| C04 | C05 | H11 | 120.0° | 120.0° |
| C04 | O08 | H23 | 109.5° | 114.0° |
| C05 | C06 | C09 | 122.7° | 120.0° |
| C06 | C05 | H11 | 120.0° | 120.0° |
| C06 | C09 | C10 | 116.2° | 109.5° |
| C06 | C09 | H12 | 107.8° | 109.5° |
| C06 | C09 | H13 | 107.8° | 109.5° |
| C09 | C10 | C11 | 109.0° | 109.5° |
| C09 | C10 | C12 | 113.0° | 109.5° |
| C09 | C10 | H1 | 108.2° | 109.5° |
| C10 | C09 | H12 | 107.8° | 109.5° |
| C10 | C09 | H13 | 107.8° | 109.5° |
| C11 | C10 | C12 | 110.3° | 109.5° |
| C10 | C11 | C13 | 113.7° | 109.5° |
| C11 | C10 | H1 | 108.1° | 109.4° |
| C10 | C11 | H14 | 108.4° | 109.4° |
| C10 | C11 | H15 | 108.4° | 109.5° |
| C12 | C10 | H1 | 108.1° | 109.4° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| C10 | C12 | H18 | 109.5° | 109.4° |
| C11 | C13 | C14 | 113.5° | 109.5° |
| C11 | C13 | H2 | 108.5° | 109.5° |
| C11 | C13 | H3 | 108.5° | 109.5° |
| C13 | C11 | H14 | 108.4° | 109.5° |
| C13 | C11 | H15 | 108.4° | 109.5° |
| C13 | C14 | C15 | 112.6° | 109.5° |
| C14 | C13 | H2 | 108.5° | 109.5° |
| C14 | C13 | H3 | 108.4° | 109.5° |
| C13 | C14 | H19 | 108.7° | 109.5° |
| C13 | C14 | H20 | 108.7° | 109.5° |
| C14 | C15 | C16 | 112.7° | 109.5° |
| C14 | C15 | H4 | 108.7° | 109.5° |
| C14 | C15 | H5 | 108.7° | 109.5° |
| C15 | C14 | H19 | 108.7° | 109.4° |
| C15 | C14 | H20 | 108.7° | 109.5° |
| C15 | C16 | C17 | 110.4° | 109.5° |
| C15 | C16 | CL21 | 111.2° | 109.4° |
| C16 | C15 | H4 | 108.7° | 109.5° |
| C16 | C15 | H5 | 108.6° | 109.5° |
| C15 | C16 | H21 | 110.1° | 109.5° |
| C17 | C16 | CL21 | 107.7° | 109.4° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.4° |
| C17 | C16 | H21 | 110.2° | 109.5° |
| CL21 | C16 | H21 | 107.2° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.4° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H9 | 180.0° | 179.6° |
| C01 | C02 | C03 | O07 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | C05 | 0.8° | 0.0° |
| C02 | C01 | C06 | C09 | 179.5° | 180.0° |
| C01 | C02 | C03 | H10 | 179.9° | 179.9° |
| C01 | C02 | O07 | H22 | 180.0° | 90.0° |
| C06 | C01 | C02 | C03 | 0.6° | 0.1° |
| C06 | C01 | C02 | O07 | 179.4° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | C09 | 178.7° | 180.0° |
| C01 | C06 | C09 | C10 | 91.5° | 90.0° |
| C01 | C06 | C05 | H11 | 179.7° | 180.0° |
| C01 | C06 | C09 | H12 | 29.5° | 30.0° |
| C01 | C06 | C09 | H13 | 147.6° | 150.0° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | O08 | 179.4° | 180.0° |
| C03 | C02 | C01 | H9 | 179.4° | 179.7° |
| C03 | C02 | O07 | H22 | 0.0° | 90.1° |
| O07 | C02 | C03 | C04 | 179.9° | 180.0° |
| O07 | C02 | C01 | H9 | 0.6° | 0.4° |
| O07 | C02 | C03 | H10 | 0.1° | 0.0° |
| C03 | C04 | C05 | O08 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | H11 | 179.6° | 180.0° |
| C03 | C04 | O08 | H23 | 180.0° | 90.0° |
| C04 | C05 | C06 | H11 | 180.0° | 180.0° |
| C04 | C05 | C06 | C09 | 178.9° | 180.0° |
| C05 | C04 | C03 | H10 | 179.4° | 180.0° |
| C05 | C04 | O08 | H23 | 0.0° | 90.0° |
| O08 | C04 | C05 | C06 | 179.5° | 179.9° |
| O08 | C04 | C03 | H10 | 0.7° | 0.0° |
| O08 | C04 | C05 | H11 | 0.5° | 0.0° |
| C05 | C06 | C09 | C10 | 89.9° | 90.0° |
| C05 | C06 | C01 | H9 | 179.2° | 179.7° |
| C05 | C06 | C09 | H12 | 149.2° | 150.0° |
| C05 | C06 | C09 | H13 | 31.1° | 30.0° |
| C06 | C09 | C10 | H12 | 121.0° | 120.1° |
| C06 | C09 | C10 | H13 | 121.0° | 120.0° |
| C06 | C09 | C10 | C11 | 178.3° | 175.0° |
| C06 | C09 | C10 | C12 | 55.3° | 65.0° |
| C06 | C09 | C10 | H1 | 64.4° | 55.0° |
| C09 | C06 | C01 | H9 | 0.5° | 0.3° |
| C09 | C06 | C05 | H11 | 1.1° | 0.0° |
| C06 | C09 | H12 | H13 | 117.0° | 120.0° |
| C09 | C10 | C11 | C12 | 124.6° | 120.1° |
| C09 | C10 | C11 | H1 | 117.4° | 120.0° |
| C09 | C10 | C12 | H1 | 119.7° | 120.0° |
| C09 | C10 | C11 | C13 | 51.9° | 175.0° |
| C10 | C09 | H12 | H13 | 116.9° | 120.0° |
| C09 | C10 | C11 | H14 | 172.6° | 65.0° |
| C09 | C10 | C11 | H15 | 68.7° | 55.0° |
| C09 | C10 | C12 | H16 | 180.0° | 180.0° |
| C09 | C10 | C12 | H17 | 60.0° | 60.0° |
| C09 | C10 | C12 | H18 | 60.0° | 60.0° |
| C11 | C10 | C12 | H1 | 118.0° | 119.9° |
| C10 | C11 | C13 | H14 | 120.6° | 120.0° |
| C10 | C11 | C13 | H15 | 120.6° | 120.0° |
| C10 | C11 | C13 | C14 | 124.2° | 180.0° |
| C10 | C11 | C13 | H2 | 3.6° | 60.0° |
| C10 | C11 | C13 | H3 | 115.2° | 60.0° |
| C11 | C10 | C09 | H12 | 57.3° | 54.9° |
| C11 | C10 | C09 | H13 | 60.7° | 65.0° |
| C10 | C11 | H14 | H15 | 118.0° | 120.0° |
| C11 | C10 | C12 | H16 | 57.7° | 59.9° |
| C11 | C10 | C12 | H17 | 177.7° | 180.0° |
| C11 | C10 | C12 | H18 | 62.3° | 60.1° |
| C12 | C10 | C11 | C13 | 176.5° | 65.0° |
| C12 | C10 | C09 | H12 | 65.7° | 175.0° |
| C12 | C10 | C09 | H13 | 176.3° | 55.0° |
| C12 | C10 | C11 | H14 | 62.8° | 55.0° |
| C12 | C10 | C11 | H15 | 55.9° | 175.0° |
| C10 | C12 | H16 | H17 | 120.0° | 120.0° |
| C10 | C12 | H16 | H18 | 120.0° | 120.0° |
| C10 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C13 | C14 | H2 | 120.6° | 120.0° |
| C11 | C13 | C14 | H3 | 120.6° | 120.0° |
| C11 | C13 | C14 | C15 | 80.9° | 180.0° |
| C13 | C11 | C10 | H1 | 65.5° | 55.0° |
| C11 | C13 | H2 | H3 | 118.2° | 120.0° |
| C13 | C11 | H14 | H15 | 118.1° | 120.0° |
| C11 | C13 | C14 | H19 | 39.6° | 60.0° |
| C11 | C13 | C14 | H20 | 158.7° | 60.0° |
| C13 | C14 | C15 | H19 | 120.5° | 120.1° |
| C13 | C14 | C15 | H20 | 120.5° | 120.0° |
| C13 | C14 | C15 | C16 | 142.4° | 180.0° |
| C14 | C13 | H2 | H3 | 118.2° | 120.0° |
| C13 | C14 | C15 | H4 | 97.1° | 60.0° |
| C13 | C14 | C15 | H5 | 22.0° | 60.0° |
| C14 | C13 | C11 | H14 | 115.2° | 60.0° |
| C14 | C13 | C11 | H15 | 3.6° | 60.0° |
| C13 | C14 | H19 | H20 | 118.6° | 120.0° |
| C14 | C15 | C16 | H4 | 120.5° | 120.0° |
| C14 | C15 | C16 | H5 | 120.5° | 120.0° |
| C14 | C15 | C16 | C17 | 53.8° | 175.0° |
| C14 | C15 | C16 | CL21 | 173.3° | 65.0° |
| C15 | C14 | C13 | H2 | 158.5° | 60.0° |
| C15 | C14 | C13 | H3 | 39.7° | 60.0° |
| C14 | C15 | H4 | H5 | 118.5° | 120.0° |
| C15 | C14 | H19 | H20 | 118.5° | 119.9° |
| C14 | C15 | C16 | H21 | 68.0° | 55.0° |
| C15 | C16 | C17 | CL21 | 121.6° | 120.0° |
| C15 | C16 | C17 | H21 | 121.8° | 120.0° |
| C15 | C16 | CL21 | H21 | 120.4° | 120.0° |
| C16 | C15 | H4 | H5 | 118.5° | 120.0° |
| C15 | C16 | C17 | H6 | 180.0° | 59.9° |
| C15 | C16 | C17 | H7 | 60.0° | 180.0° |
| C15 | C16 | C17 | H8 | 60.0° | 60.0° |
| C16 | C15 | C14 | H19 | 22.0° | 60.0° |
| C16 | C15 | C14 | H20 | 97.1° | 60.0° |
| C17 | C16 | CL21 | H21 | 118.6° | 120.0° |
| C17 | C16 | C15 | H4 | 66.6° | 55.0° |
| C17 | C16 | C15 | H5 | 174.3° | 65.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H8 | 120.0° | 119.9° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| CL21 | C16 | C15 | H4 | 52.8° | 175.0° |
| CL21 | C16 | C15 | H5 | 66.2° | 55.0° |
| CL21 | C16 | C17 | H6 | 58.4° | 60.0° |
| CL21 | C16 | C17 | H7 | 178.4° | 60.0° |
| CL21 | C16 | C17 | H8 | 61.5° | 180.0° |
| H1 | C10 | C09 | H12 | 174.6° | 65.0° |
| H1 | C10 | C09 | H13 | 56.6° | 175.0° |
| H1 | C10 | C11 | H14 | 55.2° | 175.0° |
| H1 | C10 | C11 | H15 | 173.9° | 65.0° |
| H1 | C10 | C12 | H16 | 60.3° | 60.0° |
| H1 | C10 | C12 | H17 | 59.7° | 60.0° |
| H1 | C10 | C12 | H18 | 179.7° | 180.0° |
| H2 | C13 | C11 | H14 | 124.2° | 180.0° |
| H2 | C13 | C11 | H15 | 117.0° | 60.0° |
| H2 | C13 | C14 | H19 | 81.0° | 180.0° |
| H2 | C13 | C14 | H20 | 38.1° | 60.0° |
| H3 | C13 | C11 | H14 | 5.4° | 60.0° |
| H3 | C13 | C11 | H15 | 124.2° | 180.0° |
| H3 | C13 | C14 | H19 | 160.2° | 60.0° |
| H3 | C13 | C14 | H20 | 80.7° | 180.0° |
| H4 | C15 | C14 | H19 | 142.5° | 180.0° |
| H4 | C15 | C14 | H20 | 23.4° | 60.0° |
| H4 | C15 | C16 | H21 | 171.5° | 65.0° |
| H5 | C15 | C14 | H19 | 98.5° | 60.1° |
| H5 | C15 | C14 | H20 | 142.4° | 180.0° |
| H5 | C15 | C16 | H21 | 52.5° | 175.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H6 | C17 | C16 | H21 | 58.2° | 180.0° |
| H7 | C17 | C16 | H21 | 61.8° | 60.0° |
| H8 | C17 | C16 | H21 | 178.2° | 60.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
