A1DMF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | F1 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.42Å | |
| C15 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N7 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C11 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C14 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.9° | 120.0° |
| O1 | C1 | C9 | 120.5° | 120.0° |
| C1 | N1 | C2 | 127.7° | 120.0° |
| N1 | C1 | C9 | 116.6° | 120.0° |
| C1 | N1 | H1 | 116.2° | 120.0° |
| N1 | C2 | C3 | 120.0° | 120.0° |
| N1 | C2 | C8 | 123.1° | 120.1° |
| C2 | N1 | H1 | 116.1° | 120.0° |
| C2 | C3 | F1 | 118.4° | 120.1° |
| C2 | C3 | C4 | 123.0° | 119.8° |
| C3 | C2 | C8 | 116.9° | 119.9° |
| F1 | C3 | C4 | 118.7° | 120.1° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.2° | 119.9° |
| C4 | C5 | C7 | 118.6° | 120.2° |
| C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C7 | 121.2° | 120.0° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C7 | C8 | 121.6° | 120.1° |
| C5 | C7 | H6 | 119.2° | 119.9° |
| C7 | C8 | C2 | 120.4° | 119.9° |
| C8 | C7 | H6 | 119.2° | 119.9° |
| C7 | C8 | H7 | 119.8° | 120.0° |
| C1 | C9 | N2 | 110.5° | 109.5° |
| C1 | C9 | H8 | 109.2° | 109.5° |
| C1 | C9 | H9 | 109.2° | 109.5° |
| C9 | N2 | N3 | 119.9° | 125.8° |
| C9 | N2 | C18 | 128.6° | 125.9° |
| N2 | C9 | H8 | 109.2° | 109.4° |
| N2 | C9 | H9 | 109.2° | 109.5° |
| N2 | N3 | C10 | 106.1° | 108.6° |
| N3 | N2 | C18 | 111.5° | 108.3° |
| N3 | C10 | C11 | 110.4° | 108.0° |
| N3 | C10 | H10 | 124.8° | 126.0° |
| C10 | C11 | C12 | 127.7° | 126.2° |
| C10 | C11 | C18 | 104.9° | 107.6° |
| C11 | C10 | H10 | 124.8° | 126.0° |
| C11 | C12 | C13 | 120.6° | 120.4° |
| C12 | C11 | C18 | 127.4° | 126.2° |
| C11 | C12 | C17 | 119.9° | 120.4° |
| C12 | C13 | C14 | 119.1° | 119.1° |
| C13 | C12 | C17 | 119.3° | 119.2° |
| C12 | C13 | H11 | 120.5° | 120.5° |
| C13 | C14 | N4 | 132.6° | 132.6° |
| C13 | C14 | N7 | 119.2° | 119.8° |
| C14 | C13 | H11 | 120.4° | 120.4° |
| C14 | N4 | C15 | 106.4° | 109.6° |
| N4 | C14 | N7 | 108.2° | 107.6° |
| N4 | C15 | N5 | 123.6° | 125.2° |
| N4 | C15 | N6 | 112.1° | 109.4° |
| N5 | C15 | N6 | 124.3° | 125.3° |
| C15 | N5 | H12 | 109.5° | 120.0° |
| C15 | N5 | H13 | 109.5° | 120.1° |
| C15 | N6 | N7 | 104.1° | 107.2° |
| N6 | N7 | C16 | 127.8° | 132.8° |
| N6 | N7 | C14 | 109.3° | 106.2° |
| N7 | C16 | C17 | 118.5° | 120.8° |
| C16 | N7 | C14 | 122.8° | 121.0° |
| N7 | C16 | H14 | 120.7° | 119.6° |
| C16 | C17 | C12 | 121.0° | 120.1° |
| C17 | C16 | H14 | 120.8° | 119.6° |
| C16 | C17 | H15 | 119.5° | 119.9° |
| C11 | C18 | N2 | 107.1° | 107.6° |
| C11 | C18 | H16 | 126.5° | 126.2° |
| C2 | C8 | H7 | 119.8° | 120.1° |
| N2 | C18 | H16 | 126.4° | 126.2° |
| C12 | C17 | H15 | 119.5° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H12 | N5 | H13 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C9 | 179.8° | 179.8° |
| O1 | C1 | N1 | C2 | 5.6° | 4.7° |
| O1 | C1 | C9 | N2 | 11.6° | 0.3° |
| O1 | C1 | N1 | H1 | 174.4° | 175.2° |
| O1 | C1 | C9 | H8 | 131.7° | 120.2° |
| O1 | C1 | C9 | H9 | 108.6° | 119.8° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 149.0° | 145.0° |
| N1 | C1 | C9 | N2 | 168.2° | 180.0° |
| C1 | N1 | C2 | C8 | 31.1° | 34.7° |
| N1 | C1 | C9 | H8 | 48.0° | 60.0° |
| N1 | C1 | C9 | H9 | 71.7° | 60.0° |
| N1 | C2 | C3 | C8 | 179.9° | 179.7° |
| N1 | C2 | C3 | F1 | 0.0° | 0.3° |
| N1 | C2 | C3 | C4 | 179.8° | 179.7° |
| N1 | C2 | C8 | C7 | 179.9° | 179.7° |
| C2 | N1 | C1 | C9 | 174.1° | 175.5° |
| N1 | C2 | C8 | H7 | 0.1° | 0.3° |
| C2 | C3 | F1 | C4 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C8 | C7 | 0.0° | 0.0° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C3 | C2 | C8 | H7 | 180.0° | 180.0° |
| C3 | C2 | N1 | H1 | 31.0° | 35.1° |
| F1 | C3 | C4 | C5 | 179.7° | 180.0° |
| F1 | C3 | C2 | C8 | 179.9° | 180.0° |
| F1 | C3 | C4 | H2 | 0.3° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | C7 | 0.3° | 0.0° |
| C4 | C3 | C2 | C8 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.1° |
| C4 | C5 | C6 | H3 | 90.0° | 90.0° |
| C4 | C5 | C6 | H4 | 150.0° | 150.0° |
| C4 | C5 | C6 | H5 | 30.0° | 29.9° |
| C4 | C5 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C7 | C8 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 0.3° | 0.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 120.0° |
| C5 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C7 | H6 | 0.0° | 0.1° |
| C5 | C7 | C8 | H6 | 180.0° | 179.9° |
| C5 | C7 | C8 | C2 | 0.1° | 0.1° |
| C7 | C5 | C4 | H2 | 179.7° | 180.0° |
| C7 | C5 | C6 | H3 | 90.0° | 90.0° |
| C7 | C5 | C6 | H4 | 30.0° | 30.0° |
| C7 | C5 | C6 | H5 | 150.0° | 150.0° |
| C5 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C8 | C2 | H7 | 180.0° | 180.0° |
| C1 | C9 | N2 | H8 | 120.1° | 120.0° |
| C1 | C9 | N2 | H9 | 120.1° | 120.0° |
| C1 | C9 | N2 | N3 | 95.0° | 55.0° |
| C1 | C9 | N2 | C18 | 82.6° | 125.0° |
| C9 | C1 | N1 | H1 | 5.9° | 4.5° |
| C1 | C9 | H8 | H9 | 119.5° | 120.0° |
| C9 | N2 | N3 | C18 | 178.0° | 180.0° |
| C9 | N2 | N3 | C10 | 178.8° | 179.7° |
| C9 | N2 | C18 | C11 | 179.2° | 180.0° |
| C9 | N2 | C18 | H16 | 0.8° | 0.1° |
| N2 | C9 | H8 | H9 | 119.5° | 120.0° |
| N2 | N3 | C10 | C11 | 0.1° | 0.4° |
| N3 | N2 | C18 | C11 | 1.4° | 0.0° |
| N3 | N2 | C18 | H16 | 178.6° | 179.9° |
| N3 | N2 | C9 | H8 | 25.1° | 175.0° |
| N3 | N2 | C9 | H9 | 144.8° | 65.0° |
| N2 | N3 | C10 | H10 | 179.9° | 180.0° |
| N3 | C10 | C11 | H10 | 180.0° | 179.6° |
| N3 | C10 | C11 | C12 | 177.5° | 179.9° |
| N3 | C10 | C11 | C18 | 0.9° | 0.5° |
| C10 | N3 | N2 | C18 | 0.8° | 0.3° |
| C10 | C11 | C12 | C18 | 175.8° | 179.6° |
| C10 | C11 | C12 | C13 | 1.5° | 65.3° |
| C10 | C11 | C18 | N2 | 1.4° | 0.3° |
| C10 | C11 | C12 | C17 | 174.8° | 114.9° |
| C10 | C11 | C18 | H16 | 178.6° | 179.8° |
| C11 | C12 | C13 | C17 | 176.3° | 179.7° |
| C11 | C12 | C13 | C14 | 178.0° | 180.0° |
| C11 | C12 | C17 | C16 | 177.8° | 180.0° |
| C12 | C11 | C18 | N2 | 178.0° | 180.0° |
| C11 | C12 | C17 | H15 | 2.3° | 0.0° |
| C12 | C11 | C18 | H16 | 2.0° | 0.1° |
| C12 | C11 | C10 | H10 | 2.5° | 0.3° |
| C11 | C12 | C13 | H11 | 2.0° | 0.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | N4 | 179.5° | 180.0° |
| C13 | C12 | C17 | C16 | 1.4° | 0.3° |
| C13 | C12 | C11 | C18 | 177.3° | 115.0° |
| C12 | C13 | C14 | N7 | 0.9° | 0.1° |
| C13 | C12 | C17 | H15 | 178.6° | 179.7° |
| C13 | C14 | N4 | N7 | 179.6° | 179.9° |
| C13 | C14 | N4 | C15 | 179.6° | 179.9° |
| C13 | C14 | N7 | N6 | 179.9° | 180.0° |
| C13 | C14 | N7 | C16 | 0.2° | 0.4° |
| C14 | C13 | C12 | C17 | 1.7° | 0.2° |
| C14 | N4 | C15 | N5 | 179.5° | 180.0° |
| C14 | N4 | C15 | N6 | 0.2° | 0.0° |
| N4 | C14 | N7 | N6 | 0.2° | 0.1° |
| N4 | C14 | N7 | C16 | 179.5° | 179.7° |
| N4 | C14 | C13 | H11 | 0.5° | 0.1° |
| N4 | C15 | N5 | N6 | 179.2° | 179.9° |
| N4 | C15 | N6 | N7 | 0.3° | 0.1° |
| C15 | N4 | C14 | N7 | 0.0° | 0.0° |
| N4 | C15 | N5 | H12 | 0.0° | 180.0° |
| N4 | C15 | N5 | H13 | 120.0° | 0.1° |
| N5 | C15 | N6 | N7 | 179.6° | 180.0° |
| C15 | N5 | H12 | H13 | 120.0° | 180.0° |
| C15 | N6 | N7 | C16 | 179.3° | 179.7° |
| C15 | N6 | N7 | C14 | 0.3° | 0.1° |
| N6 | C15 | N5 | H12 | 179.2° | 0.0° |
| N6 | C15 | N5 | H13 | 59.2° | 180.0° |
| N6 | N7 | C16 | C14 | 179.5° | 179.5° |
| N6 | N7 | C16 | C17 | 179.9° | 179.9° |
| N6 | N7 | C16 | H14 | 0.1° | 0.2° |
| N7 | C16 | C17 | H14 | 180.0° | 180.0° |
| N7 | C16 | C17 | C12 | 0.3° | 0.0° |
| N7 | C16 | C17 | H15 | 179.7° | 180.0° |
| C16 | C17 | C12 | H15 | 180.0° | 180.0° |
| C17 | C16 | N7 | C14 | 0.5° | 0.3° |
| C11 | C18 | N2 | H16 | 180.0° | 179.9° |
| C18 | C11 | C12 | C17 | 1.0° | 64.7° |
| C18 | C11 | C10 | H10 | 179.1° | 180.0° |
| C2 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | C2 | N1 | H1 | 148.9° | 145.2° |
| C18 | N2 | C9 | H8 | 157.3° | 4.9° |
| C18 | N2 | C9 | H9 | 37.5° | 115.0° |
| C12 | C17 | C16 | H14 | 179.7° | 180.0° |
| C17 | C12 | C13 | H11 | 178.3° | 179.7° |
| C14 | N7 | C16 | H14 | 179.5° | 179.7° |
| N7 | C14 | C13 | H11 | 179.1° | 180.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.0° |
| H14 | C16 | C17 | H15 | 0.3° | 0.0° |
