A1DBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| O3 | C8 | doub | 1.21Å | 1.25Å | |
| C2 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | O1 | sing | 1.34Å | 1.25Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C9 | sing | 1.35Å | 1.33Å | |
| O2 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | 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 | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | 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) |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | C17 | 120.3° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | C17 | 119.5° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H4 | 120.2° | 120.0° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| O3 | C8 | C7 | 115.8° | 120.0° |
| O3 | C8 | O1 | 127.3° | 120.0° |
| C2 | C17 | C16 | 120.7° | 120.0° |
| C2 | C17 | H15 | 119.6° | 120.0° |
| C4 | C5 | C16 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C8 | C7 | C6 | 111.8° | 109.4° |
| C7 | C8 | O1 | 116.9° | 120.0° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C8 | C7 | H8 | 108.9° | 109.4° |
| C7 | C6 | C5 | 107.1° | 109.4° |
| C7 | C6 | N1 | 110.3° | 109.5° |
| C7 | C6 | H6 | 107.5° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.5° |
| C6 | C7 | H8 | 108.9° | 109.5° |
| C8 | O1 | H16 | 109.5° | 117.0° |
| C17 | C16 | C5 | 119.7° | 120.0° |
| C16 | C17 | H15 | 119.7° | 120.0° |
| C17 | C16 | H14 | 120.1° | 120.0° |
| C16 | C5 | C6 | 120.6° | 120.0° |
| C5 | C16 | H14 | 120.2° | 120.0° |
| C5 | C6 | N1 | 115.1° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.5° |
| C6 | N1 | C9 | 123.6° | 120.0° |
| N1 | C6 | H6 | 108.6° | 109.5° |
| C6 | N1 | H9 | 118.2° | 120.0° |
| N1 | C9 | O2 | 122.7° | 120.0° |
| N1 | C9 | C10 | 115.6° | 120.0° |
| C9 | N1 | H9 | 118.2° | 120.0° |
| O2 | C9 | C10 | 121.7° | 120.0° |
| C9 | C10 | C13 | 122.5° | 120.9° |
| C9 | C10 | N2 | 117.7° | 120.9° |
| C13 | C10 | N2 | 119.8° | 118.2° |
| C10 | C13 | C14 | 138.3° | 135.3° |
| C10 | C13 | C12 | 114.6° | 118.6° |
| C10 | N2 | C11 | 119.1° | 121.0° |
| C13 | C14 | C15 | 107.1° | 106.9° |
| C14 | C13 | C12 | 107.1° | 106.1° |
| C13 | C14 | H11 | 126.5° | 126.6° |
| C14 | C15 | N4 | 108.8° | 110.0° |
| C15 | C14 | H11 | 126.5° | 126.6° |
| C14 | C15 | H12 | 125.6° | 125.0° |
| C13 | C12 | N4 | 107.2° | 107.0° |
| C13 | C12 | N3 | 125.6° | 118.5° |
| N2 | C11 | N3 | 126.9° | 122.9° |
| N2 | C11 | H10 | 116.6° | 118.5° |
| C15 | N4 | C12 | 109.8° | 110.0° |
| N4 | C15 | H12 | 125.6° | 125.0° |
| C15 | N4 | H13 | 125.1° | 125.0° |
| N4 | C12 | N3 | 127.2° | 134.5° |
| C12 | N4 | H13 | 125.1° | 125.0° |
| C12 | N3 | C11 | 114.0° | 120.7° |
| N3 | C11 | H10 | 116.5° | 118.6° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C17 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C1 | C2 | C17 | C16 | 179.4° | 180.0° |
| C1 | C2 | C3 | H4 | 1.0° | 0.3° |
| C1 | C2 | C17 | H15 | 0.7° | 0.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | C17 | C16 | 0.3° | 0.0° |
| C3 | C2 | C17 | H15 | 179.7° | 180.0° |
| C3 | C2 | C1 | H3 | 90.2° | 90.1° |
| C3 | C2 | C1 | H1 | 149.8° | 150.0° |
| C3 | C2 | C1 | H2 | 29.8° | 30.0° |
| C2 | C3 | C4 | H5 | 178.9° | 180.0° |
| C4 | C3 | C2 | C17 | 0.6° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C16 | 1.2° | NaN° |
| C3 | C4 | C5 | C6 | 179.1° | 180.0° |
| O3 | C8 | C7 | O1 | 178.6° | 180.0° |
| O3 | C8 | C7 | C6 | 98.0° | 4.0° |
| O3 | C8 | C7 | H7 | 141.7° | 124.1° |
| O3 | C8 | C7 | H8 | 22.3° | 115.9° |
| O3 | C8 | O1 | H16 | 0.0° | 0.0° |
| C2 | C17 | C16 | H15 | 180.0° | 180.0° |
| C2 | C17 | C16 | C5 | 0.4° | 0.0° |
| C17 | C2 | C3 | H4 | 179.4° | 179.7° |
| C17 | C2 | C1 | H3 | 90.2° | 90.0° |
| C17 | C2 | C1 | H1 | 29.8° | 29.9° |
| C17 | C2 | C1 | H2 | 149.8° | 150.0° |
| C2 | C17 | C16 | H14 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 112.1° | 100.0° |
| C4 | C5 | C16 | C17 | 0.8° | 0.0° |
| C4 | C5 | C16 | C6 | 177.8° | 180.0° |
| C4 | C5 | C6 | N1 | 124.8° | 140.0° |
| C5 | C4 | C3 | H4 | 178.9° | 179.7° |
| C4 | C5 | C6 | H6 | 3.3° | 20.0° |
| C4 | C5 | C16 | H14 | 179.2° | 180.0° |
| C8 | C7 | C6 | H7 | 120.3° | 120.0° |
| C8 | C7 | C6 | H8 | 120.4° | 119.9° |
| C8 | C7 | C6 | C5 | 171.3° | 174.4° |
| C8 | C7 | C6 | N1 | 62.8° | 65.6° |
| C8 | C7 | C6 | H6 | 55.6° | 54.4° |
| C8 | C7 | H7 | H8 | 118.9° | 119.9° |
| C7 | C8 | O1 | H16 | 178.4° | 180.0° |
| C6 | C7 | C8 | O1 | 80.6° | 176.0° |
| C7 | C6 | C5 | C16 | 65.7° | 80.0° |
| C7 | C6 | C5 | N1 | 123.1° | 120.0° |
| C7 | C6 | C5 | H6 | 115.5° | 120.0° |
| C7 | C6 | N1 | H6 | 117.6° | 120.0° |
| C7 | C6 | N1 | C9 | 123.6° | 154.0° |
| C6 | C7 | H7 | H8 | 118.9° | 120.1° |
| C7 | C6 | N1 | H9 | 56.3° | 26.1° |
| O1 | C8 | C7 | H7 | 39.7° | 55.9° |
| O1 | C8 | C7 | H8 | 159.0° | 64.1° |
| C17 | C16 | C5 | H14 | 180.0° | 180.0° |
| C17 | C16 | C5 | C6 | 178.6° | 179.9° |
| C16 | C5 | C6 | N1 | 57.4° | 40.0° |
| C16 | C5 | C6 | H6 | 178.8° | 160.0° |
| C5 | C16 | C17 | H15 | 179.6° | 180.0° |
| C16 | C5 | C4 | H5 | 178.8° | 180.0° |
| C5 | C6 | N1 | H6 | 121.1° | 120.1° |
| C5 | C6 | N1 | C9 | 115.1° | 86.1° |
| C6 | C5 | C16 | H14 | 1.4° | 0.0° |
| C6 | C5 | C4 | H5 | 1.0° | 0.0° |
| C5 | C6 | C7 | H7 | 68.4° | 54.4° |
| C5 | C6 | C7 | H8 | 50.9° | 65.7° |
| C5 | C6 | N1 | H9 | 65.0° | 93.9° |
| C6 | N1 | C9 | H9 | 180.0° | 179.9° |
| C6 | N1 | C9 | O2 | 1.5° | 5.0° |
| C6 | N1 | C9 | C10 | 179.7° | 175.0° |
| N1 | C6 | C7 | H7 | 57.6° | 174.4° |
| N1 | C6 | C7 | H8 | 176.9° | 54.3° |
| N1 | C9 | O2 | C10 | 178.1° | 180.0° |
| N1 | C9 | C10 | C13 | 37.1° | 180.0° |
| N1 | C9 | C10 | N2 | 142.1° | 0.0° |
| C9 | N1 | C6 | H6 | 6.0° | 34.0° |
| O2 | C9 | C10 | C13 | 144.7° | 0.0° |
| O2 | C9 | C10 | N2 | 36.2° | 180.0° |
| O2 | C9 | N1 | H9 | 178.5° | 175.0° |
| C9 | C10 | C13 | N2 | 179.2° | 180.0° |
| C9 | C10 | C13 | C14 | 0.3° | 0.0° |
| C9 | C10 | C13 | C12 | 179.4° | 180.0° |
| C9 | C10 | N2 | C11 | 179.9° | 180.0° |
| C10 | C9 | N1 | H9 | 0.3° | 5.0° |
| C10 | C13 | C14 | C12 | 179.7° | 180.0° |
| C10 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C10 | N2 | C11 | 0.7° | 0.0° |
| C10 | C13 | C12 | N4 | 179.5° | 180.0° |
| C10 | C13 | C12 | N3 | 0.0° | 0.1° |
| C10 | C13 | C14 | H11 | 0.2° | 0.1° |
| N2 | C10 | C13 | C14 | 179.5° | 179.9° |
| N2 | C10 | C13 | C12 | 0.2° | 0.0° |
| C10 | N2 | C11 | N3 | 1.1° | 0.0° |
| C10 | N2 | C11 | H10 | 178.9° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 0.4° | 0.1° |
| C14 | C13 | C12 | N4 | 0.3° | 0.0° |
| C14 | C13 | C12 | N3 | 179.8° | 179.9° |
| C13 | C14 | C15 | H12 | 179.6° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | N4 | H12 | 180.0° | 179.9° |
| C14 | C15 | N4 | C12 | 0.6° | 0.1° |
| C14 | C15 | N4 | H13 | 179.3° | 179.9° |
| C13 | C12 | N4 | C15 | 0.6° | 0.1° |
| C13 | C12 | N4 | N3 | 179.5° | 179.9° |
| C13 | C12 | N3 | C11 | 0.2° | 0.1° |
| C12 | C13 | C14 | H11 | 179.9° | 180.0° |
| C13 | C12 | N4 | H13 | 179.4° | 179.9° |
| N2 | C11 | N3 | C12 | 0.8° | 0.1° |
| N2 | C11 | N3 | H10 | 180.0° | 179.9° |
| C15 | N4 | C12 | H13 | 180.0° | 179.8° |
| C15 | N4 | C12 | N3 | 179.9° | 179.9° |
| N4 | C15 | C14 | H11 | 179.6° | 179.9° |
| N4 | C12 | N3 | C11 | 179.6° | 180.0° |
| C12 | N4 | C15 | H12 | 179.4° | 180.0° |
| C12 | N3 | C11 | H10 | 179.2° | 180.0° |
| N3 | C12 | N4 | H13 | 0.1° | 0.0° |
| H4 | C3 | C4 | H5 | 1.1° | 0.3° |
| H6 | C6 | C7 | H7 | 175.9° | 65.6° |
| H6 | C6 | C7 | H8 | 64.8° | 174.3° |
| H6 | C6 | N1 | H9 | 174.0° | 146.1° |
| H11 | C14 | C15 | H12 | 0.4° | 0.0° |
| H15 | C17 | C16 | H14 | 0.3° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H12 | C15 | N4 | H13 | 0.7° | 0.2° |
