A1DBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C7 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | N1 | sing | 1.47Å | 1.44Å | |
| O3 | C10 | doub | 1.21Å | 1.25Å | |
| C10 | O1 | sing | 1.34Å | 1.24Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O2 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.42Å | 1.40Å | Aromatic |
| C17 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 119.9° | 120.1° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C3 | C2 | C7 | 119.3° | 120.0° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C5 | C4 | H5 | 119.9° | 120.0° |
| C4 | C5 | H6 | 119.7° | 120.1° |
| C1 | C2 | C7 | 122.5° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C7 | C6 | 120.0° | 120.0° |
| C2 | C7 | C8 | 121.9° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C5 | C6 | H7 | 120.0° | 120.0° |
| C6 | C5 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 118.1° | 120.0° |
| C7 | C6 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 118.9° | 109.4° |
| C7 | C8 | N1 | 107.7° | 109.5° |
| C7 | C8 | H8 | 107.0° | 109.4° |
| C8 | C9 | C10 | 111.0° | 109.4° |
| C9 | C8 | N1 | 108.1° | 109.5° |
| C8 | C9 | H9 | 109.1° | 109.4° |
| C8 | C9 | H10 | 109.1° | 109.4° |
| C9 | C8 | H8 | 106.7° | 109.5° |
| C9 | C10 | O3 | 118.5° | 120.0° |
| C9 | C10 | O1 | 117.6° | 120.0° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.5° |
| C8 | N1 | C11 | 124.6° | 120.0° |
| N1 | C8 | H8 | 108.0° | 109.5° |
| C8 | N1 | H11 | 117.7° | 120.0° |
| O3 | C10 | O1 | 123.9° | 120.0° |
| C10 | O1 | H16 | 109.5° | 117.0° |
| N1 | C11 | O2 | 125.1° | 120.0° |
| N1 | C11 | C12 | 114.8° | 120.0° |
| C11 | N1 | H11 | 117.8° | 120.0° |
| O2 | C11 | C12 | 120.0° | 120.0° |
| C11 | C12 | N2 | 117.9° | 120.9° |
| C11 | C12 | C15 | 121.1° | 120.9° |
| N2 | C12 | C15 | 121.0° | 118.2° |
| C12 | N2 | C13 | 117.6° | 121.0° |
| C12 | C15 | C16 | 138.8° | 135.3° |
| C12 | C15 | C14 | 114.5° | 118.6° |
| C15 | C16 | C17 | 106.9° | 106.9° |
| C16 | C15 | C14 | 106.7° | 106.1° |
| C15 | C16 | H13 | 126.6° | 126.5° |
| C16 | C17 | N4 | 109.0° | 110.0° |
| C16 | C17 | H14 | 125.5° | 125.0° |
| C17 | C16 | H13 | 126.5° | 126.6° |
| N2 | C13 | N3 | 127.2° | 122.9° |
| N2 | C13 | H12 | 116.4° | 118.5° |
| C15 | C14 | N3 | 124.6° | 118.5° |
| C15 | C14 | N4 | 108.0° | 107.0° |
| C17 | N4 | C14 | 109.4° | 110.0° |
| N4 | C17 | H14 | 125.5° | 125.0° |
| C17 | N4 | H15 | 125.3° | 125.1° |
| C13 | N3 | C14 | 115.0° | 120.8° |
| N3 | C13 | H12 | 116.4° | 118.6° |
| N3 | C14 | N4 | 127.4° | 134.5° |
| C14 | N4 | H15 | 125.3° | 124.9° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.1° |
| C3 | C4 | C5 | C6 | 0.7° | 0.1° |
| C3 | C4 | C5 | H6 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C7 | 179.6° | 179.9° |
| C3 | C2 | C7 | C6 | 0.5° | 0.1° |
| C3 | C2 | C7 | C8 | 177.5° | 180.0° |
| C3 | C2 | C1 | H3 | 90.2° | 90.0° |
| C3 | C2 | C1 | H1 | 149.8° | 150.0° |
| C3 | C2 | C1 | H2 | 29.8° | 30.0° |
| C2 | C3 | C4 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.3° | 0.1° |
| C5 | C4 | C3 | H4 | 179.9° | 179.7° |
| C4 | C5 | C6 | H7 | 178.7° | 180.0° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C1 | C2 | C7 | C8 | 2.1° | 0.1° |
| C1 | C2 | C3 | H4 | 0.3° | 0.2° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C7 | C6 | C5 | 1.2° | 0.1° |
| C2 | C7 | C6 | C8 | 177.1° | 179.9° |
| C2 | C7 | C8 | C9 | 135.9° | 85.0° |
| C2 | C7 | C8 | N1 | 100.8° | 154.9° |
| C7 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C7 | C6 | H7 | 178.8° | 180.0° |
| C7 | C2 | C1 | H3 | 90.2° | 89.9° |
| C7 | C2 | C1 | H1 | 29.8° | 30.1° |
| C7 | C2 | C1 | H2 | 149.8° | 150.0° |
| C2 | C7 | C8 | H8 | 15.1° | 35.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C6 | C5 | C4 | H5 | 179.3° | 180.0° |
| C6 | C7 | C8 | C9 | 47.0° | 95.1° |
| C6 | C7 | C8 | N1 | 76.3° | 25.0° |
| C7 | C6 | C5 | H6 | 178.7° | 180.0° |
| C6 | C7 | C8 | H8 | 167.8° | 144.9° |
| C7 | C8 | C9 | N1 | 123.1° | 120.0° |
| C7 | C8 | C9 | H8 | 121.0° | 120.0° |
| C7 | C8 | C9 | C10 | 163.1° | 174.4° |
| C7 | C8 | N1 | H8 | 115.3° | 120.0° |
| C7 | C8 | N1 | C11 | 84.3° | 81.5° |
| C8 | C7 | C6 | H7 | 1.7° | 0.1° |
| C7 | C8 | C9 | H9 | 76.6° | 65.6° |
| C7 | C8 | C9 | H10 | 42.9° | 54.4° |
| C7 | C8 | N1 | H11 | 95.7° | 98.5° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C8 | N1 | H8 | 115.1° | 120.0° |
| C8 | C9 | C10 | O3 | 81.9° | 5.6° |
| C8 | C9 | C10 | O1 | 97.2° | 174.5° |
| C9 | C8 | N1 | C11 | 146.1° | 158.5° |
| C8 | C9 | H9 | H10 | 119.3° | 120.0° |
| C9 | C8 | N1 | H11 | 33.9° | 21.4° |
| C10 | C9 | C8 | N1 | 40.0° | 65.6° |
| C9 | C10 | O3 | O1 | 179.1° | 179.9° |
| C10 | C9 | H9 | H10 | 119.3° | 120.1° |
| C10 | C9 | C8 | H8 | 75.9° | 54.4° |
| C9 | C10 | O1 | H16 | 179.1° | 180.0° |
| C8 | N1 | C11 | H11 | 180.0° | 180.0° |
| C8 | N1 | C11 | O2 | 2.7° | 4.9° |
| C8 | N1 | C11 | C12 | 175.1° | 175.1° |
| N1 | C8 | C9 | H9 | 160.3° | 54.4° |
| N1 | C8 | C9 | H10 | 80.2° | 174.4° |
| O3 | C10 | C9 | H9 | 38.3° | 125.6° |
| O3 | C10 | C9 | H10 | 157.8° | 114.3° |
| O3 | C10 | O1 | H16 | 0.0° | 0.2° |
| O1 | C10 | C9 | H9 | 142.6° | 54.5° |
| O1 | C10 | C9 | H10 | 23.0° | 65.5° |
| N1 | C11 | O2 | C12 | 177.7° | 179.9° |
| N1 | C11 | C12 | N2 | 2.8° | 0.0° |
| N1 | C11 | C12 | C15 | 174.2° | 180.0° |
| C11 | N1 | C8 | H8 | 31.0° | 38.5° |
| O2 | C11 | C12 | N2 | 179.3° | 180.0° |
| O2 | C11 | C12 | C15 | 3.7° | 0.1° |
| O2 | C11 | N1 | H11 | 177.3° | 175.1° |
| C11 | C12 | N2 | C15 | 177.1° | 180.0° |
| C11 | C12 | C15 | C16 | 3.1° | 0.1° |
| C11 | C12 | N2 | C13 | 177.2° | 180.0° |
| C11 | C12 | C15 | C14 | 177.3° | 180.0° |
| C12 | C11 | N1 | H11 | 4.9° | 4.9° |
| N2 | C12 | C15 | C16 | 180.0° | 180.0° |
| N2 | C12 | C15 | C14 | 0.4° | 0.1° |
| C12 | N2 | C13 | N3 | 0.7° | 0.1° |
| C12 | N2 | C13 | H12 | 179.3° | 180.0° |
| C12 | C15 | C16 | C14 | 179.6° | 179.9° |
| C12 | C15 | C16 | C17 | 179.3° | 180.0° |
| C15 | C12 | N2 | C13 | 0.2° | 0.0° |
| C12 | C15 | C14 | N3 | 1.2° | 0.0° |
| C12 | C15 | C14 | N4 | 179.7° | 180.0° |
| C12 | C15 | C16 | H13 | 0.7° | 0.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | N4 | 0.5° | 0.0° |
| C16 | C15 | C14 | N3 | 179.1° | 180.0° |
| C16 | C15 | C14 | N4 | 0.0° | 0.1° |
| C15 | C16 | C17 | H14 | 179.5° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | N4 | H14 | 180.0° | 180.0° |
| C16 | C17 | N4 | C14 | 0.5° | 0.0° |
| C16 | C17 | N4 | H15 | 179.5° | 179.9° |
| N2 | C13 | N3 | H12 | 180.0° | 179.9° |
| N2 | C13 | N3 | C14 | 1.4° | 0.1° |
| C15 | C14 | N4 | C17 | 0.3° | 0.1° |
| C15 | C14 | N3 | C13 | 1.6° | 0.1° |
| C15 | C14 | N3 | N4 | 179.0° | 180.0° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C15 | C14 | N4 | H15 | 179.7° | 180.0° |
| C17 | N4 | C14 | N3 | 179.4° | 180.0° |
| C17 | N4 | C14 | H15 | 180.0° | 179.9° |
| N4 | C17 | C16 | H13 | 179.5° | 180.0° |
| C13 | N3 | C14 | N4 | 179.4° | 179.9° |
| C14 | N3 | C13 | H12 | 178.6° | 179.9° |
| N3 | C14 | N4 | H15 | 0.6° | 0.1° |
| C14 | N4 | C17 | H14 | 179.5° | 180.0° |
| H4 | C3 | C4 | H5 | 0.1° | 0.2° |
| H7 | C6 | C5 | H6 | 1.3° | 0.1° |
| H9 | C9 | C8 | H8 | 44.3° | 174.4° |
| H10 | C9 | C8 | H8 | 163.9° | 65.6° |
| H14 | C17 | C16 | H13 | 0.5° | 0.0° |
| H14 | C17 | N4 | H15 | 0.5° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H5 | C4 | C5 | H6 | 0.7° | 0.1° |
| H8 | C8 | N1 | H11 | 149.0° | 141.5° |
