A1C5N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| N04 | O05 | sing | 1.42Å | 1.40Å | |
| N04 | C06 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| O01 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.5° | 120.4° |
| O01 | C02 | C15 | 120.3° | 120.5° |
| C02 | O01 | H19 | 109.5° | 114.0° |
| C03 | C02 | C15 | 119.2° | 119.1° |
| C02 | C03 | N04 | 121.3° | 120.7° |
| C02 | C03 | H6 | 119.3° | 119.7° |
| C02 | C15 | C07 | 118.0° | 118.4° |
| C02 | C15 | H5 | 121.0° | 120.8° |
| C03 | N04 | O05 | 119.6° | 119.1° |
| C03 | N04 | C06 | 120.9° | 121.7° |
| N04 | C03 | H6 | 119.3° | 119.6° |
| C15 | C07 | C06 | 119.3° | 119.2° |
| C15 | C07 | C08 | 120.3° | 120.4° |
| C07 | C15 | H5 | 121.0° | 120.8° |
| O05 | N04 | C06 | 119.5° | 119.1° |
| N04 | C06 | C07 | 121.2° | 120.9° |
| N04 | C06 | H7 | 119.4° | 119.5° |
| C06 | C07 | C08 | 120.4° | 120.4° |
| C07 | C06 | H7 | 119.4° | 119.5° |
| C07 | C08 | C09 | 112.1° | 109.5° |
| C07 | C08 | H8 | 108.8° | 109.5° |
| C07 | C08 | H9 | 108.8° | 109.5° |
| C08 | C09 | C10 | 112.2° | 109.5° |
| C09 | C08 | H8 | 108.8° | 109.5° |
| C09 | C08 | H9 | 108.8° | 109.4° |
| C08 | C09 | H10 | 108.8° | 109.4° |
| C08 | C09 | H11 | 108.8° | 109.5° |
| C09 | C10 | C11 | 112.2° | 109.5° |
| C09 | C10 | H1 | 108.8° | 109.5° |
| C09 | C10 | H2 | 108.8° | 109.5° |
| C10 | C09 | H10 | 108.8° | 109.5° |
| C10 | C09 | H11 | 108.8° | 109.5° |
| C10 | C11 | C12 | 112.3° | 109.5° |
| C11 | C10 | H1 | 108.8° | 109.4° |
| C11 | C10 | H2 | 108.8° | 109.5° |
| C10 | C11 | H12 | 108.7° | 109.4° |
| C10 | C11 | H13 | 108.8° | 109.5° |
| C11 | C12 | C13 | 112.1° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C12 | C11 | H13 | 108.7° | 109.5° |
| C11 | C12 | H14 | 108.8° | 109.5° |
| C11 | C12 | H15 | 108.8° | 109.5° |
| C12 | C13 | C14 | 112.2° | 109.5° |
| C12 | C13 | H3 | 108.8° | 109.4° |
| C12 | C13 | H4 | 108.8° | 109.5° |
| C13 | C12 | H14 | 108.8° | 109.5° |
| C13 | C12 | H15 | 108.8° | 109.4° |
| C14 | C13 | H3 | 108.8° | 109.5° |
| C14 | C13 | H4 | 108.8° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.4° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C15 | 180.0° | 179.9° |
| O01 | C02 | C03 | N04 | 179.9° | 179.9° |
| O01 | C02 | C15 | C07 | 179.9° | 180.0° |
| O01 | C02 | C15 | H5 | 0.1° | 0.2° |
| O01 | C02 | C03 | H6 | 0.1° | 0.0° |
| C02 | C03 | N04 | H6 | 180.0° | 179.9° |
| C03 | C02 | C15 | C07 | 0.0° | 0.1° |
| C02 | C03 | N04 | O05 | 179.9° | 179.9° |
| C02 | C03 | N04 | C06 | 0.0° | 0.2° |
| C03 | C02 | C15 | H5 | 179.9° | 179.7° |
| C03 | C02 | O01 | H19 | 180.0° | 90.1° |
| C15 | C02 | C03 | N04 | 0.0° | 0.1° |
| C02 | C15 | C07 | H5 | 180.0° | 179.8° |
| C02 | C15 | C07 | C06 | 0.0° | 0.2° |
| C02 | C15 | C07 | C08 | 180.0° | 179.8° |
| C15 | C02 | C03 | H6 | 180.0° | 180.0° |
| C15 | C02 | O01 | H19 | 0.1° | 90.0° |
| C03 | N04 | O05 | C06 | 179.9° | 179.8° |
| C03 | N04 | C06 | C07 | 0.0° | 0.5° |
| C03 | N04 | C06 | H7 | 180.0° | 180.0° |
| C15 | C07 | C06 | N04 | 0.0° | 0.5° |
| C15 | C07 | C06 | C08 | 180.0° | 180.0° |
| C15 | C07 | C08 | C09 | 27.1° | 90.0° |
| C15 | C07 | C06 | H7 | 180.0° | 180.0° |
| C15 | C07 | C08 | H8 | 147.5° | 150.0° |
| C15 | C07 | C08 | H9 | 93.3° | 30.0° |
| O05 | N04 | C06 | C07 | 179.9° | 179.8° |
| O05 | N04 | C03 | H6 | 0.1° | 0.0° |
| O05 | N04 | C06 | H7 | 0.1° | 0.3° |
| N04 | C06 | C07 | H7 | 180.0° | 179.5° |
| N04 | C06 | C07 | C08 | 180.0° | 179.5° |
| C06 | N04 | C03 | H6 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 152.9° | 90.0° |
| C06 | C07 | C15 | H5 | 179.9° | 180.0° |
| C06 | C07 | C08 | H8 | 32.5° | 30.0° |
| C06 | C07 | C08 | H9 | 86.7° | 150.0° |
| C07 | C08 | C09 | H8 | 120.4° | 120.1° |
| C07 | C08 | C09 | H9 | 120.4° | 120.0° |
| C07 | C08 | C09 | C10 | 147.0° | 180.0° |
| C08 | C07 | C15 | H5 | 0.0° | 0.0° |
| C08 | C07 | C06 | H7 | 0.0° | 0.0° |
| C07 | C08 | H8 | H9 | 118.8° | 120.0° |
| C07 | C08 | C09 | H10 | 26.6° | 60.0° |
| C07 | C08 | C09 | H11 | 92.6° | 59.9° |
| C08 | C09 | C10 | H10 | 120.4° | 120.0° |
| C08 | C09 | C10 | H11 | 120.4° | 120.0° |
| C08 | C09 | C10 | C11 | 159.2° | 180.0° |
| C08 | C09 | C10 | H1 | 38.8° | 60.0° |
| C08 | C09 | C10 | H2 | 80.4° | 60.0° |
| C09 | C08 | H8 | H9 | 118.8° | 120.0° |
| C08 | C09 | H10 | H11 | 118.7° | 120.0° |
| C09 | C10 | C11 | H1 | 120.4° | 120.0° |
| C09 | C10 | C11 | H2 | 120.4° | 120.0° |
| C09 | C10 | C11 | C12 | 162.2° | 180.0° |
| C09 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C09 | C08 | H8 | 92.6° | 60.0° |
| C10 | C09 | C08 | H9 | 26.6° | 60.0° |
| C10 | C09 | H10 | H11 | 118.7° | 120.0° |
| C09 | C10 | C11 | H12 | 41.8° | 60.0° |
| C09 | C10 | C11 | H13 | 77.3° | 60.0° |
| C10 | C11 | C12 | H12 | 120.4° | 120.0° |
| C10 | C11 | C12 | H13 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 177.1° | 180.0° |
| C11 | C10 | H1 | H2 | 118.7° | 120.0° |
| C11 | C10 | C09 | H10 | 80.4° | 60.0° |
| C11 | C10 | C09 | H11 | 38.8° | 60.0° |
| C10 | C11 | H12 | H13 | 118.7° | 120.0° |
| C10 | C11 | C12 | H14 | 56.7° | 59.9° |
| C10 | C11 | C12 | H15 | 62.5° | 60.0° |
| C11 | C12 | C13 | H14 | 120.4° | 120.1° |
| C11 | C12 | C13 | H15 | 120.4° | 120.0° |
| C11 | C12 | C13 | C14 | 133.1° | 180.0° |
| C12 | C11 | C10 | H1 | 77.3° | 60.0° |
| C12 | C11 | C10 | H2 | 41.8° | 60.0° |
| C11 | C12 | C13 | H3 | 12.7° | 60.0° |
| C11 | C12 | C13 | H4 | 106.5° | 60.0° |
| C12 | C11 | H12 | H13 | 118.7° | 120.0° |
| C11 | C12 | H14 | H15 | 118.8° | 120.0° |
| C12 | C13 | C14 | H3 | 120.4° | 119.9° |
| C12 | C13 | C14 | H4 | 120.4° | 120.0° |
| C12 | C13 | H3 | H4 | 118.7° | 120.0° |
| C13 | C12 | C11 | H12 | 62.5° | 60.0° |
| C13 | C12 | C11 | H13 | 56.6° | 60.0° |
| C13 | C12 | H14 | H15 | 118.8° | 119.9° |
| C12 | C13 | C14 | H16 | 180.0° | 60.0° |
| C12 | C13 | C14 | H17 | 60.0° | 60.0° |
| C12 | C13 | C14 | H18 | 60.0° | 179.9° |
| C14 | C13 | H3 | H4 | 118.8° | 120.1° |
| C14 | C13 | C12 | H14 | 106.5° | 59.9° |
| C14 | C13 | C12 | H15 | 12.7° | 60.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 119.9° |
| H1 | C10 | C09 | H10 | 159.2° | 60.0° |
| H1 | C10 | C09 | H11 | 81.7° | 180.0° |
| H1 | C10 | C11 | H12 | 162.2° | NaN° |
| H1 | C10 | C11 | H13 | 43.1° | 60.0° |
| H2 | C10 | C09 | H10 | 40.0° | 180.0° |
| H2 | C10 | C09 | H11 | 159.2° | 60.0° |
| H2 | C10 | C11 | H12 | 78.6° | 60.0° |
| H2 | C10 | C11 | H13 | 162.2° | 180.0° |
| H3 | C13 | C12 | H14 | 133.1° | 60.0° |
| H3 | C13 | C12 | H15 | 107.7° | 179.9° |
| H3 | C13 | C14 | H16 | 59.6° | 179.9° |
| H3 | C13 | C14 | H17 | 179.6° | 59.9° |
| H3 | C13 | C14 | H18 | 60.4° | 60.0° |
| H4 | C13 | C12 | H14 | 13.9° | 180.0° |
| H4 | C13 | C12 | H15 | 133.1° | 60.0° |
| H4 | C13 | C14 | H16 | 59.6° | 60.0° |
| H4 | C13 | C14 | H17 | 60.4° | 180.0° |
| H4 | C13 | C14 | H18 | 179.6° | 60.1° |
| H8 | C08 | C09 | H10 | 147.0° | 60.0° |
| H8 | C08 | C09 | H11 | 27.8° | 180.0° |
| H9 | C08 | C09 | H10 | 93.9° | 180.0° |
| H9 | C08 | C09 | H11 | 147.0° | 60.0° |
| H12 | C11 | C12 | H14 | 177.1° | 60.0° |
| H12 | C11 | C12 | H15 | 57.9° | 180.0° |
| H13 | C11 | C12 | H14 | 63.8° | 180.0° |
| H13 | C11 | C12 | H15 | 177.0° | 60.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
