A1EJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.53Å | |
| C04 | C03 | doub | 1.35Å | 1.37Å | |
| C12 | C11 | sing | 1.53Å | 1.60Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C03 | C11 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | sing | 1.41Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C02 | O01 | doub | 1.21Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.59Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 119.9° | 120.1° |
| C07 | C08 | C09 | 119.9° | 120.4° |
| C08 | C07 | H9 | 120.1° | 119.9° |
| C07 | C08 | H10 | 120.1° | 119.8° |
| C07 | C06 | C05 | 120.0° | 119.8° |
| C07 | C06 | H8 | 120.0° | 120.1° |
| C06 | C07 | H9 | 120.1° | 119.9° |
| C08 | C09 | C10 | 120.1° | 120.2° |
| C09 | C08 | H10 | 120.0° | 119.8° |
| C08 | C09 | H11 | 119.9° | 119.9° |
| C06 | C05 | C10 | 120.2° | 119.6° |
| C06 | C05 | C04 | 120.6° | 120.2° |
| C05 | C06 | H8 | 120.0° | 120.1° |
| C09 | C10 | C05 | 119.9° | 119.8° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H11 | 120.0° | 119.9° |
| C10 | C05 | C04 | 119.2° | 120.2° |
| C05 | C10 | H1 | 120.1° | 120.1° |
| C05 | C04 | C03 | 120.7° | 120.0° |
| C05 | C04 | H7 | 119.6° | 120.0° |
| C04 | C03 | C11 | 120.0° | 120.0° |
| C04 | C03 | C02 | 119.8° | 120.0° |
| C03 | C04 | H7 | 119.6° | 120.0° |
| C11 | C12 | C13 | 108.6° | 109.5° |
| C12 | C11 | C03 | 109.5° | 109.5° |
| C12 | C11 | H12 | 109.5° | 109.5° |
| C12 | C11 | H13 | 109.5° | 109.4° |
| C11 | C12 | H14 | 109.7° | 109.4° |
| C11 | C12 | H15 | 109.7° | 109.5° |
| C12 | C13 | C14 | 109.1° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.6° | 109.5° |
| C13 | C12 | H14 | 109.7° | 109.5° |
| C13 | C12 | H15 | 109.7° | 109.5° |
| C11 | C03 | C02 | 120.3° | 120.0° |
| C03 | C11 | H12 | 109.5° | 109.5° |
| C03 | C11 | H13 | 109.5° | 109.4° |
| C03 | C02 | O01 | 119.6° | 120.0° |
| C03 | C02 | H6 | 120.2° | 120.0° |
| C13 | C14 | C15 | 107.6° | 109.5° |
| C14 | C13 | H2 | 109.5° | 109.5° |
| C14 | C13 | H3 | 109.6° | 109.5° |
| C13 | C14 | H16 | 109.9° | 109.5° |
| C13 | C14 | H17 | 110.0° | 109.5° |
| C14 | C15 | C16 | 107.6° | 109.5° |
| C14 | C15 | H4 | 110.0° | 109.5° |
| C14 | C15 | H5 | 109.9° | 109.4° |
| C15 | C14 | H16 | 109.9° | 109.5° |
| C15 | C14 | H17 | 109.9° | 109.4° |
| O01 | C02 | H6 | 120.2° | 119.9° |
| C16 | C15 | H4 | 109.9° | 109.5° |
| C16 | C15 | H5 | 109.9° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.4° |
| C15 | C16 | H20 | 109.4° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H9 | 180.0° | 179.7° |
| C07 | C08 | C09 | H10 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.6° |
| C08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | H11 | 179.9° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.3° |
| C07 | C06 | C05 | H8 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 179.9° | 179.9° |
| C06 | C07 | C08 | H10 | 180.0° | 180.0° |
| C08 | C09 | C10 | H11 | 180.0° | 179.4° |
| C08 | C09 | C10 | C05 | 0.2° | 0.6° |
| C08 | C09 | C10 | H1 | 179.8° | 179.7° |
| C09 | C08 | C07 | H9 | 180.0° | 180.0° |
| C06 | C05 | C10 | C09 | 0.2° | 0.3° |
| C06 | C05 | C10 | C04 | 179.8° | 179.9° |
| C06 | C05 | C04 | C03 | 76.8° | 40.9° |
| C06 | C05 | C10 | H1 | 179.8° | 180.0° |
| C06 | C05 | C04 | H7 | 103.2° | 139.1° |
| C05 | C06 | C07 | H9 | 180.0° | 179.7° |
| C09 | C10 | C05 | H1 | 180.0° | 179.7° |
| C09 | C10 | C05 | C04 | 180.0° | 179.6° |
| C10 | C09 | C08 | H10 | 179.9° | 179.7° |
| C10 | C05 | C04 | C03 | 103.4° | 139.0° |
| C10 | C05 | C04 | H7 | 76.6° | 41.0° |
| C10 | C05 | C06 | H8 | 179.9° | 180.0° |
| C05 | C10 | C09 | H11 | 179.8° | 179.9° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | C11 | 0.0° | 8.8° |
| C05 | C04 | C03 | C02 | 179.9° | 171.2° |
| C04 | C05 | C10 | H1 | 0.0° | 0.1° |
| C04 | C05 | C06 | H8 | 0.1° | 0.0° |
| C04 | C03 | C11 | C12 | 108.8° | 96.8° |
| C04 | C03 | C11 | C02 | 179.9° | 180.0° |
| C04 | C03 | C02 | O01 | 105.9° | 179.9° |
| C04 | C03 | C02 | H6 | 74.0° | 0.1° |
| C04 | C03 | C11 | H12 | 11.2° | 143.1° |
| C04 | C03 | C11 | H13 | 131.2° | 23.1° |
| C11 | C12 | C13 | H14 | 119.9° | 120.0° |
| C11 | C12 | C13 | H15 | 119.9° | 120.0° |
| C12 | C11 | C03 | H12 | 120.0° | 120.1° |
| C12 | C11 | C03 | H13 | 120.0° | 120.0° |
| C12 | C11 | C03 | C02 | 71.1° | 83.2° |
| C11 | C12 | C13 | C14 | 146.9° | 180.0° |
| C11 | C12 | C13 | H2 | 93.2° | 60.0° |
| C11 | C12 | C13 | H3 | 26.9° | 60.0° |
| C12 | C11 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.4° | 120.0° |
| C13 | C12 | C11 | C03 | 91.1° | 175.3° |
| C12 | C13 | C14 | H2 | 119.9° | 120.0° |
| C12 | C13 | C14 | H3 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 136.9° | 179.9° |
| C12 | C13 | H2 | H3 | 120.2° | 120.0° |
| C13 | C12 | C11 | H12 | 148.9° | 64.6° |
| C13 | C12 | C11 | H13 | 28.9° | 55.4° |
| C13 | C12 | H14 | H15 | 120.4° | 120.0° |
| C12 | C13 | C14 | H16 | 17.2° | 60.0° |
| C12 | C13 | C14 | H17 | 103.4° | 60.0° |
| C11 | C03 | C02 | O01 | 74.2° | 0.1° |
| C11 | C03 | C02 | H6 | 105.9° | 180.0° |
| C11 | C03 | C04 | H7 | 180.0° | 171.2° |
| C03 | C11 | H12 | H13 | 120.0° | 120.0° |
| C03 | C11 | C12 | H14 | 149.0° | 64.6° |
| C03 | C11 | C12 | H15 | 28.8° | 55.3° |
| C03 | C02 | O01 | H6 | 180.0° | 179.9° |
| C02 | C03 | C04 | H7 | 0.1° | 8.8° |
| C02 | C03 | C11 | H12 | 168.8° | 36.9° |
| C02 | C03 | C11 | H13 | 48.9° | 156.9° |
| C13 | C14 | C15 | H16 | 119.7° | 120.1° |
| C13 | C14 | C15 | H17 | 119.7° | 120.0° |
| C13 | C14 | C15 | C16 | 80.1° | NaN° |
| C14 | C13 | H2 | H3 | 120.1° | 120.0° |
| C13 | C14 | C15 | H4 | 39.6° | 60.0° |
| C13 | C14 | C15 | H5 | 160.2° | 60.0° |
| C14 | C13 | C12 | H14 | 27.0° | 60.0° |
| C14 | C13 | C12 | H15 | 93.2° | 60.0° |
| C13 | C14 | H16 | H17 | 120.9° | 120.0° |
| C14 | C15 | C16 | H4 | 119.7° | 120.0° |
| C14 | C15 | C16 | H5 | 119.7° | 120.0° |
| C15 | C14 | C13 | H2 | 103.1° | 60.0° |
| C15 | C14 | C13 | H3 | 17.0° | 60.0° |
| C14 | C15 | H4 | H5 | 120.9° | 120.0° |
| C15 | C14 | H16 | H17 | 120.9° | 120.0° |
| C14 | C15 | C16 | H18 | 180.0° | 59.9° |
| C14 | C15 | C16 | H19 | 60.0° | 60.0° |
| C14 | C15 | C16 | H20 | 60.0° | 179.9° |
| C16 | C15 | H4 | H5 | 120.8° | 120.0° |
| C16 | C15 | C14 | H16 | 160.2° | 59.9° |
| C16 | C15 | C14 | H17 | 39.6° | 60.0° |
| C15 | C16 | H18 | H19 | 120.0° | 119.9° |
| C15 | C16 | H18 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| H1 | C10 | C09 | H11 | 0.2° | 0.3° |
| H2 | C13 | C12 | H14 | 147.0° | 60.0° |
| H2 | C13 | C12 | H15 | 26.7° | 180.0° |
| H2 | C13 | C14 | H16 | 137.2° | 180.0° |
| H2 | C13 | C14 | H17 | 16.6° | 60.0° |
| H3 | C13 | C12 | H14 | 93.0° | 180.0° |
| H3 | C13 | C12 | H15 | 146.8° | 60.0° |
| H3 | C13 | C14 | H16 | 102.7° | 60.0° |
| H3 | C13 | C14 | H17 | 136.7° | 180.0° |
| H4 | C15 | C14 | H16 | 80.1° | 180.0° |
| H4 | C15 | C14 | H17 | 159.3° | 60.0° |
| H4 | C15 | C16 | H18 | 60.3° | 180.0° |
| H4 | C15 | C16 | H19 | 179.7° | 60.0° |
| H4 | C15 | C16 | H20 | 59.7° | 60.0° |
| H5 | C15 | C14 | H16 | 40.5° | 60.0° |
| H5 | C15 | C14 | H17 | 80.1° | 180.0° |
| H5 | C15 | C16 | H18 | 60.3° | 60.0° |
| H5 | C15 | C16 | H19 | 59.7° | 180.0° |
| H5 | C15 | C16 | H20 | 179.7° | 60.0° |
| H8 | C06 | C07 | H9 | 0.0° | 0.3° |
| H9 | C07 | C08 | H10 | 0.0° | 0.3° |
| H10 | C08 | C09 | H11 | 0.1° | 0.3° |
| H12 | C11 | C12 | H14 | 29.0° | 55.4° |
| H12 | C11 | C12 | H15 | 91.2° | 175.4° |
| H13 | C11 | C12 | H14 | 91.0° | 175.4° |
| H13 | C11 | C12 | H15 | 148.8° | 64.6° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
