A1DPC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C5 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.0° | 120.1° |
| C1 | C2 | N1 | 118.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | N1 | 120.6° | 120.0° |
| C2 | N1 | C3 | 122.5° | 120.6° |
| C2 | N1 | C7 | 122.6° | 120.6° |
| N1 | C3 | C4 | 112.2° | 108.8° |
| C3 | N1 | C7 | 114.1° | 118.7° |
| N1 | C3 | H4 | 108.8° | 109.6° |
| N1 | C3 | H5 | 108.8° | 109.6° |
| C3 | C4 | C5 | 111.4° | 109.3° |
| C4 | C3 | H4 | 108.8° | 109.6° |
| C4 | C3 | H5 | 108.8° | 109.5° |
| C3 | C4 | H6 | 109.0° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C4 | C5 | C6 | 108.8° | 109.6° |
| C4 | C5 | C8 | 113.6° | 109.5° |
| C5 | C4 | H6 | 109.0° | 109.5° |
| C5 | C4 | H7 | 109.0° | 109.5° |
| C4 | C5 | H8 | 107.1° | 109.5° |
| C5 | C6 | C7 | 110.1° | 109.2° |
| C6 | C5 | C8 | 112.5° | 109.4° |
| C6 | C5 | H8 | 107.1° | 109.5° |
| C5 | C6 | H10 | 109.3° | 109.5° |
| C5 | C6 | H9 | 109.3° | 109.5° |
| C6 | C7 | N1 | 109.0° | 108.5° |
| C7 | C6 | H10 | 109.3° | 109.6° |
| C7 | C6 | H9 | 109.3° | 109.4° |
| C6 | C7 | H11 | 109.6° | 109.7° |
| C6 | C7 | H12 | 109.6° | 109.7° |
| C5 | C8 | C9 | 127.0° | 126.5° |
| C5 | C8 | C15 | 126.8° | 126.5° |
| C8 | C5 | H8 | 107.3° | 109.5° |
| C8 | C9 | N2 | 110.0° | 109.9° |
| C9 | C8 | C15 | 106.3° | 107.0° |
| C8 | C9 | H13 | 125.0° | 125.0° |
| C9 | N2 | C10 | 109.3° | 109.9° |
| N2 | C9 | H13 | 125.0° | 125.0° |
| C9 | N2 | H14 | 125.4° | 125.1° |
| N2 | C10 | C11 | 130.3° | 133.5° |
| N2 | C10 | C15 | 107.4° | 107.1° |
| C10 | N2 | H14 | 125.4° | 125.1° |
| C10 | C11 | C12 | 117.4° | 119.8° |
| C11 | C10 | C15 | 122.3° | 119.4° |
| C10 | C11 | H15 | 121.3° | 120.1° |
| C11 | C12 | C13 | 121.6° | 120.7° |
| C12 | C11 | H15 | 121.3° | 120.1° |
| C11 | C12 | H16 | 119.2° | 119.7° |
| C12 | C13 | C14 | 121.1° | 120.5° |
| C13 | C12 | H16 | 119.2° | 119.6° |
| C12 | C13 | H17 | 119.5° | 119.7° |
| C13 | C14 | C15 | 119.0° | 119.8° |
| C14 | C13 | H17 | 119.5° | 119.8° |
| C13 | C14 | H18 | 120.5° | 120.1° |
| C14 | C15 | C8 | 134.3° | 134.0° |
| C14 | C15 | C10 | 118.7° | 119.9° |
| C15 | C14 | H18 | 120.5° | 120.1° |
| N1 | C7 | H11 | 109.6° | 109.6° |
| N1 | C7 | H12 | 109.6° | 109.6° |
| C8 | C15 | C10 | 107.0° | 106.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 178.6° | 180.0° |
| C1 | C2 | N1 | C3 | 174.6° | 180.0° |
| C1 | C2 | N1 | C7 | 16.3° | 0.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C2 | N1 | C3 | 4.0° | 0.0° |
| O1 | C2 | N1 | C7 | 165.1° | 179.7° |
| O1 | C2 | C1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H2 | 120.0° | 119.9° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | C7 | 170.0° | 179.7° |
| C2 | N1 | C3 | C4 | 138.4° | 126.4° |
| C2 | N1 | C7 | C6 | 133.6° | 126.4° |
| N1 | C2 | C1 | H1 | 178.6° | 180.0° |
| N1 | C2 | C1 | H2 | 58.6° | 60.0° |
| N1 | C2 | C1 | H3 | 61.4° | 60.0° |
| C2 | N1 | C3 | H4 | 18.0° | 6.6° |
| C2 | N1 | C3 | H5 | 101.1° | 113.8° |
| C2 | N1 | C7 | H11 | 13.6° | 113.8° |
| C2 | N1 | C7 | H12 | 106.5° | 6.6° |
| N1 | C3 | C4 | H4 | 120.4° | 119.8° |
| N1 | C3 | C4 | H5 | 120.4° | 119.8° |
| N1 | C3 | C4 | C5 | 50.2° | 54.6° |
| C3 | N1 | C7 | C6 | 56.4° | 53.9° |
| N1 | C3 | H4 | H5 | 118.7° | 120.4° |
| N1 | C3 | C4 | H6 | 70.1° | 65.3° |
| N1 | C3 | C4 | H7 | 170.6° | 174.6° |
| C3 | N1 | C7 | H11 | 176.4° | 65.9° |
| C3 | N1 | C7 | H12 | 63.5° | 173.7° |
| C3 | C4 | C5 | H6 | 120.3° | 119.9° |
| C3 | C4 | C5 | H7 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 55.1° | 61.4° |
| C3 | C4 | C5 | C8 | 178.7° | 178.6° |
| C4 | C3 | N1 | C7 | 51.5° | 53.9° |
| C4 | C3 | H4 | H5 | 118.8° | 120.3° |
| C3 | C4 | H6 | H7 | 119.1° | 120.1° |
| C3 | C4 | C5 | H8 | 60.5° | 58.7° |
| C4 | C5 | C6 | C8 | 126.8° | 120.0° |
| C4 | C5 | C6 | H8 | 115.5° | 120.0° |
| C4 | C5 | C6 | C7 | 61.0° | 61.5° |
| C4 | C5 | C8 | H8 | 118.2° | 120.0° |
| C4 | C5 | C8 | C9 | 113.3° | 60.0° |
| C4 | C5 | C8 | C15 | 68.1° | 119.7° |
| C5 | C4 | C3 | H4 | 170.6° | 174.4° |
| C5 | C4 | C3 | H5 | 70.2° | 65.2° |
| C5 | C4 | H6 | H7 | 119.1° | 120.1° |
| C4 | C5 | C6 | H10 | 59.1° | 58.6° |
| C4 | C5 | C6 | H9 | 178.9° | 178.7° |
| C5 | C6 | C7 | H10 | 120.1° | 120.0° |
| C5 | C6 | C7 | H9 | 120.1° | 119.9° |
| C6 | C5 | C8 | H8 | 117.6° | 120.0° |
| C6 | C5 | C8 | C9 | 10.9° | 60.1° |
| C5 | C6 | C7 | N1 | 61.0° | 54.8° |
| C6 | C5 | C8 | C15 | 167.7° | 120.2° |
| C6 | C5 | C4 | H6 | 65.3° | 58.6° |
| C6 | C5 | C4 | H7 | 175.4° | 178.6° |
| C5 | C6 | H10 | H9 | 119.7° | 120.1° |
| C5 | C6 | C7 | H11 | 179.0° | 64.9° |
| C5 | C6 | C7 | H12 | 58.8° | 174.5° |
| C7 | C6 | C5 | C8 | 172.1° | 178.5° |
| C6 | C7 | N1 | H11 | 119.9° | 119.8° |
| C6 | C7 | N1 | H12 | 119.9° | 119.8° |
| C7 | C6 | C5 | H8 | 54.5° | 58.5° |
| C7 | C6 | H10 | H9 | 119.8° | 120.1° |
| C6 | C7 | H11 | H12 | 120.2° | 120.6° |
| C5 | C8 | C9 | C15 | 178.8° | 179.7° |
| C5 | C8 | C9 | N2 | 178.8° | 180.0° |
| C5 | C8 | C15 | C14 | 1.5° | 0.7° |
| C5 | C8 | C15 | C10 | 178.7° | 179.9° |
| C8 | C5 | C4 | H6 | 61.0° | 61.4° |
| C8 | C5 | C4 | H7 | 58.4° | 58.6° |
| C8 | C5 | C6 | H10 | 67.8° | 61.4° |
| C8 | C5 | C6 | H9 | 52.0° | 58.7° |
| C5 | C8 | C9 | H13 | 1.2° | 0.1° |
| C8 | C9 | N2 | H13 | 180.0° | 179.9° |
| C8 | C9 | N2 | C10 | 0.1° | 0.0° |
| C9 | C8 | C15 | C14 | 179.7° | 179.6° |
| C9 | C8 | C15 | C10 | 0.1° | 0.4° |
| C9 | C8 | C5 | H8 | 128.5° | 179.9° |
| C8 | C9 | N2 | H14 | 179.9° | 180.0° |
| C9 | N2 | C10 | H14 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 179.7° | 179.9° |
| N2 | C9 | C8 | C15 | 0.0° | 0.3° |
| C9 | N2 | C10 | C15 | 0.1° | 0.3° |
| N2 | C10 | C11 | C15 | 179.5° | 179.6° |
| N2 | C10 | C11 | C12 | 179.5° | 179.9° |
| N2 | C10 | C15 | C14 | 179.7° | 179.7° |
| N2 | C10 | C15 | C8 | 0.2° | 0.4° |
| C10 | N2 | C9 | H13 | 179.9° | 179.9° |
| N2 | C10 | C11 | H15 | 0.5° | 0.1° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.6° |
| C11 | C10 | C15 | C8 | 179.8° | 179.9° |
| C11 | C10 | N2 | H14 | 0.2° | 0.1° |
| C10 | C11 | C12 | H16 | 179.6° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C12 | C11 | C10 | C15 | 0.0° | 0.3° |
| C11 | C12 | C13 | H17 | 179.1° | 180.0° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.0° | 0.4° |
| C13 | C12 | C11 | H15 | 179.6° | 180.0° |
| C12 | C13 | C14 | H18 | 179.1° | 179.9° |
| C13 | C14 | C15 | H18 | 180.0° | 179.7° |
| C13 | C14 | C15 | C8 | 179.3° | 179.7° |
| C13 | C14 | C15 | C10 | 0.5° | 0.6° |
| C14 | C13 | C12 | H16 | 179.1° | 179.9° |
| C14 | C15 | C8 | C10 | 179.8° | 179.2° |
| C15 | C14 | C13 | H17 | 179.1° | 179.7° |
| C7 | N1 | C3 | H4 | 171.9° | 173.6° |
| C7 | N1 | C3 | H5 | 68.9° | 65.9° |
| N1 | C7 | C6 | H10 | 59.0° | 65.1° |
| N1 | C7 | C6 | H9 | 178.9° | 174.7° |
| N1 | C7 | H11 | H12 | 120.2° | 120.4° |
| C15 | C8 | C5 | H8 | 50.1° | 0.2° |
| C15 | C8 | C9 | H13 | 179.9° | 179.9° |
| C8 | C15 | C14 | H18 | 0.7° | 0.6° |
| C15 | C10 | N2 | H14 | 179.8° | 179.7° |
| C15 | C10 | C11 | H15 | 180.0° | 179.7° |
| C10 | C15 | C14 | H18 | 179.5° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H6 | 50.3° | 54.5° |
| H4 | C3 | C4 | H7 | 69.0° | 65.6° |
| H5 | C3 | C4 | H6 | 169.5° | 174.9° |
| H5 | C3 | C4 | H7 | 50.2° | 54.8° |
| H6 | C4 | C5 | H8 | 179.2° | 178.6° |
| H7 | C4 | C5 | H8 | 59.9° | 61.3° |
| H8 | C5 | C6 | H10 | 174.6° | 178.6° |
| H8 | C5 | C6 | H9 | 65.6° | 61.3° |
| H10 | C6 | C7 | H11 | 60.9° | 175.1° |
| H10 | C6 | C7 | H12 | 178.9° | 54.5° |
| H9 | C6 | C7 | H11 | 59.0° | 55.0° |
| H9 | C6 | C7 | H12 | 61.2° | 65.6° |
| H13 | C9 | N2 | H14 | 0.1° | 0.1° |
| H15 | C11 | C12 | H16 | 0.4° | 0.0° |
| H16 | C12 | C13 | H17 | 0.9° | 0.0° |
| H17 | C13 | C14 | H18 | 0.9° | 0.0° |
