A1DUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| O2 | C12 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C2 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C2 | C9 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C3 | sing | 1.38Å | 1.38Å | |
| C3 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O2 | C12 | 111.9° | 114.1° |
| O2 | C11 | C10 | 112.3° | 109.4° |
| O2 | C11 | H13 | 108.7° | 109.5° |
| O2 | C11 | H14 | 108.7° | 109.5° |
| O2 | C12 | C2 | 109.4° | 109.4° |
| O2 | C12 | H16 | 109.5° | 109.5° |
| O2 | C12 | H15 | 109.5° | 109.5° |
| C11 | C10 | C9 | 112.9° | 109.2° |
| C10 | C11 | H13 | 108.8° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.5° |
| C11 | C10 | H11 | 108.6° | 109.5° |
| C11 | C10 | H12 | 108.6° | 109.5° |
| C12 | C2 | C9 | 110.9° | 109.2° |
| C12 | C2 | C1 | 106.3° | 109.5° |
| C12 | C2 | N1 | 104.9° | 109.5° |
| C2 | C12 | H16 | 109.5° | 109.5° |
| C2 | C12 | H15 | 109.5° | 109.4° |
| C10 | C9 | C2 | 109.8° | 109.0° |
| C9 | C10 | H11 | 108.6° | 109.5° |
| C9 | C10 | H12 | 108.6° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.6° |
| C10 | C9 | H10 | 109.4° | 109.6° |
| C9 | C2 | C1 | 113.0° | 109.5° |
| C9 | C2 | N1 | 110.0° | 109.5° |
| C2 | C9 | H9 | 109.4° | 109.5° |
| C2 | C9 | H10 | 109.4° | 109.5° |
| C1 | C2 | N1 | 111.4° | 109.6° |
| C2 | C1 | O1 | 116.1° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C2 | C1 | H3 | 107.8° | 109.4° |
| C2 | N1 | C3 | 127.8° | 120.0° |
| C2 | N1 | H4 | 104.7° | 120.0° |
| O1 | C1 | H2 | 107.8° | 109.5° |
| O1 | C1 | H3 | 107.8° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C8 | 119.0° | 120.9° |
| N1 | C3 | N2 | 120.7° | 120.8° |
| C3 | N1 | H4 | 104.7° | 120.0° |
| C8 | C3 | N2 | 120.2° | 118.3° |
| C3 | C8 | C7 | 137.5° | 135.1° |
| C3 | C8 | C5 | 114.5° | 118.7° |
| C3 | N2 | C4 | 119.0° | 121.1° |
| C8 | C7 | C6 | 105.7° | 106.8° |
| C7 | C8 | C5 | 108.0° | 106.2° |
| C8 | C7 | H8 | 127.1° | 126.6° |
| C7 | C6 | N4 | 109.7° | 109.8° |
| C7 | C6 | H7 | 125.1° | 125.1° |
| C6 | C7 | H8 | 127.1° | 126.6° |
| C8 | C5 | N4 | 107.3° | 107.2° |
| C8 | C5 | N3 | 126.2° | 118.5° |
| N2 | C4 | N3 | 126.9° | 122.7° |
| N2 | C4 | H5 | 116.5° | 118.6° |
| C6 | N4 | C5 | 109.2° | 110.0° |
| N4 | C6 | H7 | 125.2° | 125.1° |
| C6 | N4 | H6 | 125.4° | 125.0° |
| N4 | C5 | N3 | 126.6° | 134.3° |
| C5 | N4 | H6 | 125.4° | 125.0° |
| C5 | N3 | C4 | 113.3° | 120.7° |
| N3 | C4 | H5 | 116.6° | 118.7° |
| H13 | C11 | H14 | 109.5° | 109.4° |
| H16 | C12 | H15 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C11 | C10 | H13 | 120.4° | 120.0° |
| O2 | C11 | C10 | H14 | 120.4° | 120.1° |
| C11 | O2 | C12 | C2 | 63.9° | 61.1° |
| O2 | C11 | C10 | C9 | 50.3° | 57.6° |
| O2 | C11 | H13 | H14 | 118.7° | 120.0° |
| C11 | O2 | C12 | H16 | 56.1° | 178.8° |
| C11 | O2 | C12 | H15 | 176.1° | 58.8° |
| O2 | C11 | C10 | H11 | 70.2° | 62.3° |
| O2 | C11 | C10 | H12 | 170.9° | 177.5° |
| C12 | O2 | C11 | C10 | 59.6° | 61.2° |
| O2 | C12 | C2 | H16 | 120.0° | 120.0° |
| O2 | C12 | C2 | H15 | 120.0° | 119.9° |
| O2 | C12 | C2 | C9 | 59.5° | 57.6° |
| O2 | C12 | C2 | C1 | 177.3° | 177.5° |
| O2 | C12 | C2 | N1 | 59.2° | 62.3° |
| C12 | O2 | C11 | H13 | 179.9° | 58.8° |
| C12 | O2 | C11 | H14 | 60.8° | 178.8° |
| O2 | C12 | H16 | H15 | 120.0° | 120.1° |
| C11 | C10 | C9 | H11 | 120.5° | 119.9° |
| C11 | C10 | C9 | H12 | 120.5° | 119.9° |
| C11 | C10 | C9 | C2 | 45.9° | 57.0° |
| C10 | C11 | H13 | H14 | 118.7° | 120.0° |
| C11 | C10 | H11 | H12 | 118.4° | 120.2° |
| C11 | C10 | C9 | H9 | 165.9° | 176.8° |
| C11 | C10 | C9 | H10 | 74.2° | 62.9° |
| C12 | C2 | C9 | C10 | 50.4° | 57.0° |
| C12 | C2 | C9 | C1 | 119.2° | 119.9° |
| C12 | C2 | C9 | N1 | 115.6° | 119.9° |
| C12 | C2 | C1 | N1 | 113.7° | 120.2° |
| C12 | C2 | C1 | O1 | 160.8° | 65.4° |
| C12 | C2 | N1 | C3 | 178.2° | 179.4° |
| C2 | C12 | H16 | H15 | 120.1° | 120.0° |
| C12 | C2 | C1 | H2 | 39.9° | 174.6° |
| C12 | C2 | C1 | H3 | 78.2° | 54.6° |
| C12 | C2 | C9 | H9 | 170.4° | 176.8° |
| C12 | C2 | C9 | H10 | 69.7° | 62.9° |
| C12 | C2 | N1 | H4 | 55.9° | 0.7° |
| C10 | C9 | C2 | H9 | 120.0° | 119.9° |
| C10 | C9 | C2 | H10 | 120.0° | 119.9° |
| C10 | C9 | C2 | C1 | 169.6° | 176.9° |
| C10 | C9 | C2 | N1 | 65.3° | 62.9° |
| C9 | C10 | C11 | H13 | 170.8° | 62.4° |
| C9 | C10 | C11 | H14 | 70.1° | 177.7° |
| C9 | C10 | H11 | H12 | 118.4° | 120.1° |
| C10 | C9 | H9 | H10 | 119.8° | 120.3° |
| C9 | C2 | C1 | N1 | 124.4° | 120.1° |
| C9 | C2 | C1 | O1 | 39.0° | 174.9° |
| C9 | C2 | N1 | C3 | 62.4° | 59.7° |
| C9 | C2 | C12 | H16 | 60.5° | 177.6° |
| C9 | C2 | C12 | H15 | 179.5° | 62.4° |
| C9 | C2 | C1 | H2 | 82.0° | 54.9° |
| C9 | C2 | C1 | H3 | 159.9° | 65.2° |
| C2 | C9 | C10 | H11 | 74.7° | 62.9° |
| C2 | C9 | C10 | H12 | 166.4° | 176.9° |
| C2 | C9 | H9 | H10 | 119.9° | 120.2° |
| C9 | C2 | N1 | H4 | 175.2° | 120.4° |
| C2 | C1 | O1 | H2 | 121.0° | 120.0° |
| C2 | C1 | O1 | H3 | 121.0° | 120.0° |
| C1 | C2 | N1 | C3 | 63.6° | 60.5° |
| C1 | C2 | C12 | H16 | 62.7° | 62.5° |
| C1 | C2 | C12 | H15 | 57.3° | 57.6° |
| C2 | C1 | H2 | H3 | 117.0° | 120.0° |
| C1 | C2 | C9 | H9 | 70.3° | 63.2° |
| C1 | C2 | C9 | H10 | 49.6° | 57.0° |
| C1 | C2 | N1 | H4 | 58.7° | 119.5° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | O1 | 85.4° | 54.8° |
| C2 | N1 | C3 | H4 | 122.4° | 179.9° |
| C2 | N1 | C3 | C8 | 166.5° | 176.5° |
| C2 | N1 | C3 | N2 | 14.8° | 3.8° |
| N1 | C2 | C12 | H16 | 179.2° | 57.7° |
| N1 | C2 | C12 | H15 | 60.8° | 177.7° |
| N1 | C2 | C1 | H2 | 153.6° | 65.2° |
| N1 | C2 | C1 | H3 | 35.5° | 174.7° |
| N1 | C2 | C9 | H9 | 54.8° | 56.9° |
| N1 | C2 | C9 | H10 | 174.7° | 177.2° |
| O1 | C1 | H2 | H3 | 117.0° | 120.0° |
| N1 | C3 | C8 | N2 | 178.8° | 179.8° |
| N1 | C3 | C8 | C7 | 0.8° | 0.3° |
| N1 | C3 | C8 | C5 | 178.7° | 179.7° |
| N1 | C3 | N2 | C4 | 179.1° | 179.7° |
| C3 | C8 | C7 | C5 | 178.0° | 179.9° |
| C3 | C8 | C7 | C6 | 179.6° | 180.0° |
| C8 | C3 | N2 | C4 | 0.4° | 0.0° |
| C3 | C8 | C5 | N4 | 180.0° | 180.0° |
| C3 | C8 | C5 | N3 | 1.2° | 0.1° |
| C3 | C8 | C7 | H8 | 0.3° | 0.1° |
| C8 | C3 | N1 | H4 | 71.1° | 3.6° |
| N2 | C3 | C8 | C7 | 178.0° | 179.9° |
| N2 | C3 | C8 | C5 | 0.0° | 0.0° |
| C3 | N2 | C4 | N3 | 0.3° | 0.0° |
| C3 | N2 | C4 | H5 | 179.7° | 180.0° |
| N2 | C3 | N1 | H4 | 107.6° | 176.2° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | N4 | 1.2° | 0.0° |
| C7 | C8 | C5 | N4 | 1.4° | 0.0° |
| C7 | C8 | C5 | N3 | 179.7° | 179.9° |
| C8 | C7 | C6 | H7 | 178.8° | 179.9° |
| C6 | C7 | C8 | C5 | 1.6° | 0.0° |
| C7 | C6 | N4 | H7 | 180.0° | 180.0° |
| C7 | C6 | N4 | C5 | 0.3° | 0.0° |
| C7 | C6 | N4 | H6 | 179.7° | 179.9° |
| C8 | C5 | N4 | C6 | 0.7° | 0.0° |
| C8 | C5 | N4 | N3 | 178.8° | 179.9° |
| C8 | C5 | N3 | C4 | 1.8° | 0.1° |
| C5 | C8 | C7 | H8 | 178.4° | 179.9° |
| C8 | C5 | N4 | H6 | 179.3° | 179.9° |
| N2 | C4 | N3 | C5 | 1.3° | 0.1° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| C6 | N4 | C5 | H6 | 180.0° | 179.9° |
| C6 | N4 | C5 | N3 | 179.5° | 179.9° |
| N4 | C6 | C7 | H8 | 178.8° | 179.9° |
| N4 | C5 | N3 | C4 | 179.6° | 180.0° |
| C5 | N4 | C6 | H7 | 179.7° | 180.0° |
| C5 | N3 | C4 | H5 | 178.7° | 179.9° |
| N3 | C5 | N4 | H6 | 0.5° | 0.0° |
| H13 | C11 | C10 | H11 | 50.2° | 177.7° |
| H13 | C11 | C10 | H12 | 68.7° | 57.5° |
| H14 | C11 | C10 | H11 | 169.4° | 57.7° |
| H14 | C11 | C10 | H12 | 50.4° | 62.4° |
| H2 | C1 | O1 | H1 | 59.1° | 60.0° |
| H3 | C1 | O1 | H1 | 59.0° | 60.0° |
| H11 | C10 | C9 | H9 | 45.4° | 56.9° |
| H11 | C10 | C9 | H10 | 165.3° | 177.2° |
| H12 | C10 | C9 | H9 | 73.6° | 63.3° |
| H12 | C10 | C9 | H10 | 46.3° | 57.1° |
| H7 | C6 | C7 | H8 | 1.2° | 0.0° |
| H7 | C6 | N4 | H6 | 0.3° | 0.2° |
