A1CEG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | O10 | sing | 1.43Å | 1.41Å | |
| O10 | C09 | sing | 1.36Å | 1.42Å | |
| C09 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| N07 | C05 | sing | 1.35Å | 1.48Å | |
| N07 | C08 | sing | 1.40Å | 1.52Å | |
| O06 | C05 | doub | 1.22Å | 1.16Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | N04 | sing | 1.35Å | 1.40Å | |
| C08 | N21 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C20 | sing | 1.32Å | 1.32Å | Aromatic |
| N04 | C03 | sing | 1.40Å | 1.52Å | |
| C22 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.45Å | |
| C02 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.43Å | 1.54Å | |
| C26 | N27 | trip | 1.14Å | 1.13Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| O01 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H4 | 119.9° | 119.9° |
| C14 | C15 | H5 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H5 | 120.0° | 120.0° |
| C15 | C16 | H6 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.8° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C13 | C14 | H4 | 119.9° | 120.0° |
| C16 | C17 | C12 | 119.9° | 120.0° |
| C17 | C16 | H6 | 120.1° | 120.0° |
| C16 | C17 | H7 | 120.0° | 120.0° |
| C13 | C12 | C17 | 120.3° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C12 | C13 | H3 | 120.1° | 120.0° |
| C17 | C12 | C11 | 120.0° | 120.0° |
| C12 | C17 | H7 | 120.0° | 120.0° |
| C12 | C11 | O10 | 108.2° | 109.4° |
| C12 | C11 | H1 | 109.8° | 109.5° |
| C12 | C11 | H2 | 109.8° | 109.5° |
| C11 | O10 | C09 | 113.0° | 117.0° |
| O10 | C11 | H1 | 109.8° | 109.4° |
| O10 | C11 | H2 | 109.8° | 109.5° |
| O10 | C09 | C18 | 119.7° | 120.5° |
| O10 | C09 | C08 | 120.3° | 120.5° |
| C18 | C09 | C08 | 120.0° | 119.0° |
| C09 | C18 | C19 | 118.1° | 118.4° |
| C09 | C18 | H8 | 120.9° | 120.8° |
| C09 | C08 | N07 | 119.4° | 119.8° |
| C09 | C08 | N21 | 119.6° | 120.5° |
| C05 | N07 | C08 | 122.9° | 120.0° |
| N07 | C05 | O06 | 118.3° | 120.0° |
| N07 | C05 | N04 | 120.1° | 120.0° |
| C05 | N07 | H15 | 118.5° | 120.0° |
| N07 | C08 | N21 | 121.0° | 119.7° |
| C08 | N07 | H15 | 118.6° | 120.0° |
| O06 | C05 | N04 | 121.5° | 120.0° |
| C18 | C19 | C20 | 118.8° | 119.4° |
| C19 | C18 | H8 | 121.0° | 120.8° |
| C18 | C19 | H9 | 120.6° | 120.3° |
| C05 | N04 | C03 | 126.9° | 120.0° |
| C05 | N04 | H14 | 116.6° | 120.0° |
| C08 | N21 | C20 | 121.9° | 121.7° |
| C19 | C20 | N21 | 121.6° | 120.9° |
| C20 | C19 | H9 | 120.6° | 120.3° |
| C19 | C20 | H10 | 119.2° | 119.5° |
| N21 | C20 | H10 | 119.2° | 119.6° |
| N04 | C03 | C22 | 123.2° | 119.9° |
| N04 | C03 | C02 | 117.3° | 120.0° |
| C03 | N04 | H14 | 116.5° | 120.0° |
| C03 | C22 | C23 | 120.1° | 120.2° |
| C22 | C03 | C02 | 119.5° | 120.1° |
| C03 | C22 | H11 | 120.0° | 119.9° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C23 | C22 | H11 | 119.9° | 119.9° |
| C22 | C23 | H12 | 120.1° | 120.0° |
| C03 | C02 | O01 | 119.5° | 120.0° |
| C03 | C02 | C25 | 120.5° | 120.0° |
| C23 | C24 | C25 | 120.1° | 119.9° |
| C23 | C24 | C26 | 120.6° | 120.1° |
| C24 | C23 | H12 | 120.1° | 120.0° |
| O01 | C02 | C25 | 120.0° | 120.1° |
| C02 | O01 | H16 | 109.5° | 114.0° |
| C02 | C25 | C24 | 120.1° | 119.9° |
| C02 | C25 | H13 | 119.9° | 120.0° |
| C25 | C24 | C26 | 119.3° | 120.0° |
| C24 | C25 | H13 | 120.0° | 120.1° |
| C24 | C26 | N27 | 179.4° | 179.9° |
| H1 | C11 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H3 | 179.7° | 180.0° |
| C14 | C15 | C16 | H6 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 179.8° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C16 | C15 | C14 | H4 | 179.8° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.3° |
| C14 | C13 | C12 | C11 | 179.9° | 180.0° |
| C13 | C14 | C15 | H5 | 179.8° | 179.9° |
| C16 | C17 | C12 | C13 | 0.1° | 0.6° |
| C16 | C17 | C12 | H7 | 180.0° | 179.5° |
| C16 | C17 | C12 | C11 | 180.0° | 179.8° |
| C17 | C16 | C15 | H5 | 180.0° | 179.8° |
| C13 | C12 | C17 | C11 | 179.8° | 179.7° |
| C13 | C12 | C11 | O10 | 176.1° | 90.0° |
| C13 | C12 | C11 | H1 | 64.2° | 150.1° |
| C13 | C12 | C11 | H2 | 56.3° | 30.0° |
| C12 | C13 | C14 | H4 | 179.7° | 180.0° |
| C13 | C12 | C17 | H7 | 179.8° | 179.9° |
| C17 | C12 | C11 | O10 | 4.1° | 90.3° |
| C17 | C12 | C11 | H1 | 115.7° | 29.6° |
| C17 | C12 | C11 | H2 | 123.9° | 149.7° |
| C17 | C12 | C13 | H3 | 179.7° | 179.7° |
| C12 | C17 | C16 | H6 | 180.0° | 179.7° |
| C12 | C11 | O10 | H1 | 119.8° | 120.0° |
| C12 | C11 | O10 | H2 | 119.8° | 120.1° |
| C12 | C11 | O10 | C09 | 168.9° | 180.0° |
| C12 | C11 | H1 | H2 | 120.6° | 120.1° |
| C11 | C12 | C13 | H3 | 0.1° | 0.0° |
| C11 | C12 | C17 | H7 | 0.0° | 0.3° |
| C11 | O10 | C09 | C18 | 47.2° | 0.0° |
| C11 | O10 | C09 | C08 | 133.1° | 180.0° |
| O10 | C11 | H1 | H2 | 120.6° | 120.0° |
| O10 | C09 | C18 | C08 | 179.7° | 179.9° |
| O10 | C09 | C08 | N07 | 0.5° | 0.2° |
| O10 | C09 | C18 | C19 | 179.9° | 179.9° |
| O10 | C09 | C08 | N21 | 180.0° | 180.0° |
| C09 | O10 | C11 | H1 | 71.3° | 60.0° |
| C09 | O10 | C11 | H2 | 49.1° | 59.9° |
| O10 | C09 | C18 | H8 | 0.1° | 0.0° |
| C18 | C09 | C08 | N07 | 179.8° | 179.7° |
| C09 | C18 | C19 | H8 | 180.0° | 180.0° |
| C18 | C09 | C08 | N21 | 0.3° | 0.0° |
| C09 | C18 | C19 | C20 | 0.1° | 0.0° |
| C09 | C18 | C19 | H9 | 179.9° | 180.0° |
| C09 | C08 | N07 | C05 | 172.1° | 179.8° |
| C09 | C08 | N07 | N21 | 179.5° | 179.8° |
| C08 | C09 | C18 | C19 | 0.2° | 0.0° |
| C09 | C08 | N21 | C20 | 0.4° | 0.0° |
| C08 | C09 | C18 | H8 | 179.8° | 179.9° |
| C09 | C08 | N07 | H15 | 7.9° | 0.2° |
| C05 | N07 | C08 | H15 | 180.0° | 180.0° |
| N07 | C05 | O06 | N04 | 179.7° | 179.9° |
| C05 | N07 | C08 | N21 | 8.4° | 0.0° |
| N07 | C05 | N04 | C03 | 179.8° | 175.5° |
| N07 | C05 | N04 | H14 | 0.2° | 4.5° |
| C08 | N07 | C05 | O06 | 179.9° | 0.0° |
| C08 | N07 | C05 | N04 | 0.4° | 180.0° |
| N07 | C08 | N21 | C20 | 179.9° | 179.8° |
| O06 | C05 | N04 | C03 | 0.5° | 4.6° |
| O06 | C05 | N04 | H14 | 179.5° | 175.4° |
| O06 | C05 | N07 | H15 | 0.1° | 180.0° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H10 | 179.9° | 180.0° |
| C05 | N04 | C03 | H14 | 180.0° | 180.0° |
| C05 | N04 | C03 | C22 | 4.5° | 34.8° |
| C05 | N04 | C03 | C02 | 175.3° | 145.3° |
| N04 | C05 | N07 | H15 | 179.6° | 0.0° |
| C08 | N21 | C20 | C19 | 0.3° | 0.0° |
| C08 | N21 | C20 | H10 | 179.7° | 180.0° |
| N21 | C08 | N07 | H15 | 171.6° | 180.0° |
| C19 | C20 | N21 | H10 | 180.0° | 179.9° |
| C20 | C19 | C18 | H8 | 179.9° | 180.0° |
| N21 | C20 | C19 | H9 | 179.9° | 180.0° |
| N04 | C03 | C22 | C02 | 179.8° | 179.9° |
| N04 | C03 | C22 | C23 | 179.7° | 180.0° |
| N04 | C03 | C02 | O01 | 0.3° | 0.0° |
| N04 | C03 | C02 | C25 | 179.8° | 179.8° |
| N04 | C03 | C22 | H11 | 0.2° | 0.1° |
| C03 | C22 | C23 | H11 | 180.0° | 180.0° |
| C03 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C03 | C02 | O01 | 179.9° | 179.9° |
| C22 | C03 | C02 | C25 | 0.0° | 0.3° |
| C03 | C22 | C23 | H12 | 179.9° | 180.0° |
| C22 | C03 | N04 | H14 | 175.5° | 145.2° |
| C23 | C22 | C03 | C02 | 0.0° | 0.0° |
| C22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C22 | C23 | C24 | C26 | 180.0° | 180.0° |
| C03 | C02 | O01 | C25 | 179.9° | 179.7° |
| C03 | C02 | C25 | C24 | 0.1° | 0.6° |
| C02 | C03 | C22 | H11 | 180.0° | 180.0° |
| C03 | C02 | C25 | H13 | 179.9° | 179.7° |
| C02 | C03 | N04 | H14 | 4.7° | 34.7° |
| C03 | C02 | O01 | H16 | 180.0° | 89.8° |
| C23 | C24 | C25 | C02 | 0.1° | 0.6° |
| C23 | C24 | C25 | C26 | 179.9° | 179.7° |
| C23 | C24 | C26 | N27 | 169.1° | 45.5° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | H13 | 179.9° | 179.7° |
| O01 | C02 | C25 | C24 | 180.0° | 179.7° |
| O01 | C02 | C25 | H13 | 0.0° | 0.1° |
| C02 | C25 | C24 | H13 | 180.0° | 179.7° |
| C02 | C25 | C24 | C26 | 179.9° | 179.7° |
| C25 | C02 | O01 | H16 | 0.1° | 90.0° |
| C25 | C24 | C26 | N27 | 10.8° | 134.7° |
| C25 | C24 | C23 | H12 | 180.0° | 179.7° |
| C26 | C24 | C23 | H12 | 0.0° | 0.0° |
| C26 | C24 | C25 | H13 | 0.1° | 0.0° |
| H3 | C13 | C14 | H4 | 0.3° | 0.0° |
| H4 | C14 | C15 | H5 | 0.2° | 0.1° |
| H5 | C15 | C16 | H6 | 0.0° | 0.0° |
| H6 | C16 | C17 | H7 | 0.0° | 0.2° |
| H8 | C18 | C19 | H9 | 0.1° | 0.0° |
| H9 | C19 | C20 | H10 | 0.1° | 0.0° |
| H11 | C22 | C23 | H12 | 0.0° | 0.0° |
