A1DJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.46Å | 1.48Å | |
| C2 | N13 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.30Å | Aromatic |
| N5 | N7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | F10 | sing | 1.35Å | 1.35Å | |
| C9 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.39Å | |
| C14 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.35Å | |
| C18 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.47Å | |
| C20 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | N28 | sing | 1.37Å | 1.37Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
| N22 | N23 | sing | 1.29Å | 1.28Å | Aromatic |
| N23 | C24 | doub | 1.31Å | 1.31Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | N28 | sing | 1.36Å | 1.36Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| N28 | H15 | sing | 0.97Å | 1.00Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 121.3° | 120.0° |
| O1 | C2 | N13 | 120.0° | 120.0° |
| C3 | C2 | N13 | 118.7° | 120.0° |
| C2 | C3 | C4 | 125.9° | 126.6° |
| C2 | C3 | C6 | 128.6° | 126.6° |
| C2 | N13 | C14 | 122.5° | 120.0° |
| C2 | N13 | H5 | 118.8° | 120.0° |
| C4 | C3 | C6 | 105.5° | 106.8° |
| C3 | C4 | N5 | 110.0° | 108.7° |
| C3 | C4 | H1 | 125.0° | 125.6° |
| C3 | C6 | C12 | 134.0° | 132.9° |
| C3 | C6 | N7 | 107.1° | 106.9° |
| C4 | N5 | N7 | 109.5° | 109.6° |
| N5 | C4 | H1 | 125.0° | 125.6° |
| N5 | N7 | C6 | 107.8° | 108.0° |
| N5 | N7 | C8 | 130.6° | 131.9° |
| C12 | C6 | N7 | 118.9° | 120.3° |
| C6 | C12 | C11 | 119.2° | 119.3° |
| C6 | C12 | H4 | 120.4° | 120.3° |
| C6 | N7 | C8 | 121.6° | 120.1° |
| N7 | C8 | C9 | 120.4° | 120.7° |
| N7 | C8 | H2 | 119.8° | 119.6° |
| C8 | C9 | F10 | 119.9° | 119.9° |
| C8 | C9 | C11 | 119.6° | 120.3° |
| C9 | C8 | H2 | 119.8° | 119.7° |
| F10 | C9 | C11 | 120.5° | 119.9° |
| C9 | C11 | C12 | 120.4° | 119.4° |
| C9 | C11 | H3 | 119.8° | 120.3° |
| C12 | C11 | H3 | 119.8° | 120.3° |
| C11 | C12 | H4 | 120.4° | 120.4° |
| N13 | C14 | C29 | 119.5° | 120.0° |
| N13 | C14 | C15 | 119.1° | 120.0° |
| C14 | N13 | H5 | 118.7° | 120.0° |
| C29 | C14 | C15 | 121.4° | 120.0° |
| C14 | C29 | C20 | 119.4° | 119.8° |
| C14 | C29 | H16 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.9° | 119.9° |
| C14 | C15 | C17 | 118.7° | 120.3° |
| C16 | C15 | C17 | 120.4° | 119.9° |
| C15 | C16 | H6 | 109.5° | 109.5° |
| C15 | C16 | H7 | 109.5° | 109.5° |
| C15 | C16 | H8 | 109.5° | 109.5° |
| C15 | C17 | C18 | 120.4° | 120.2° |
| C15 | C17 | H9 | 119.8° | 119.9° |
| C17 | C18 | F19 | 119.3° | 120.0° |
| C17 | C18 | C20 | 120.8° | 119.9° |
| C18 | C17 | H9 | 119.8° | 119.9° |
| F19 | C18 | C20 | 120.0° | 120.1° |
| C18 | C20 | C21 | 119.5° | 120.1° |
| C18 | C20 | C29 | 119.3° | 119.8° |
| C21 | C20 | C29 | 121.2° | 120.1° |
| C20 | C21 | N28 | 126.5° | 126.5° |
| C20 | C21 | N22 | 126.1° | 126.5° |
| C20 | C29 | H16 | 120.3° | 120.1° |
| N28 | C21 | N22 | 107.3° | 107.0° |
| C21 | N28 | C24 | 105.6° | 105.7° |
| C21 | N28 | H15 | 127.2° | 127.1° |
| C21 | N22 | N23 | 109.5° | 109.7° |
| N22 | N23 | C24 | 110.1° | 110.1° |
| N23 | C24 | C25 | 125.2° | 126.3° |
| N23 | C24 | N28 | 107.5° | 107.5° |
| C25 | C24 | N28 | 127.3° | 126.3° |
| C24 | C25 | C27 | 120.0° | 117.5° |
| C24 | C25 | C26 | 120.6° | 117.5° |
| C24 | C25 | H10 | 115.2° | 115.5° |
| C24 | N28 | H15 | 127.2° | 127.1° |
| C27 | C25 | C26 | 60.0° | 60.0° |
| C25 | C27 | C26 | 60.0° | 60.1° |
| C25 | C27 | H13 | 120.0° | 117.5° |
| C25 | C27 | H14 | 120.0° | 117.5° |
| C27 | C25 | H10 | 114.9° | 117.5° |
| C25 | C26 | C27 | 60.0° | 60.0° |
| C26 | C25 | H10 | 114.9° | 117.5° |
| C25 | C26 | H11 | 120.0° | 117.5° |
| C25 | C26 | H12 | 120.0° | 117.5° |
| C26 | C27 | H13 | 120.0° | 117.5° |
| C26 | C27 | H14 | 120.0° | 117.5° |
| C27 | C26 | H11 | 120.0° | 117.6° |
| C27 | C26 | H12 | 120.0° | 117.5° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 115.5° |
| H11 | C26 | H12 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | N13 | 177.3° | 179.7° |
| O1 | C2 | C3 | C4 | 173.2° | 179.7° |
| O1 | C2 | C3 | C6 | 8.1° | 0.6° |
| O1 | C2 | N13 | C14 | 2.1° | 4.2° |
| O1 | C2 | N13 | H5 | 177.9° | 175.7° |
| C2 | C3 | C4 | C6 | 178.9° | 179.7° |
| C2 | C3 | C4 | N5 | 178.4° | 180.0° |
| C2 | C3 | C6 | C12 | 1.3° | 0.0° |
| C2 | C3 | C6 | N7 | 178.8° | 180.0° |
| C3 | C2 | N13 | C14 | 179.5° | 175.5° |
| C2 | C3 | C4 | H1 | 1.7° | 0.0° |
| C3 | C2 | N13 | H5 | 0.5° | 4.6° |
| N13 | C2 | C3 | C4 | 9.5° | 0.1° |
| N13 | C2 | C3 | C6 | 169.2° | 179.7° |
| C2 | N13 | C14 | H5 | 180.0° | 179.9° |
| C2 | N13 | C14 | C29 | 78.3° | 34.7° |
| C2 | N13 | C14 | C15 | 102.5° | 145.3° |
| C3 | C4 | N5 | H1 | 180.0° | 180.0° |
| C3 | C4 | N5 | N7 | 0.8° | 0.1° |
| C4 | C3 | C6 | C12 | 179.8° | 179.7° |
| C4 | C3 | C6 | N7 | 0.1° | 0.2° |
| C6 | C3 | C4 | N5 | 0.6° | 0.2° |
| C3 | C6 | N7 | N5 | 0.4° | 0.2° |
| C3 | C6 | C12 | N7 | 179.9° | 180.0° |
| C3 | C6 | N7 | C8 | 179.9° | 180.0° |
| C3 | C6 | C12 | C11 | 180.0° | 180.0° |
| C6 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C6 | C12 | H4 | 0.0° | 0.1° |
| C4 | N5 | N7 | C6 | 0.8° | 0.0° |
| C4 | N5 | N7 | C8 | 179.6° | 179.8° |
| N5 | N7 | C6 | C12 | 179.7° | 179.8° |
| N5 | N7 | C6 | C8 | 179.7° | 179.8° |
| N5 | N7 | C8 | C9 | 179.4° | 179.8° |
| N7 | N5 | C4 | H1 | 179.2° | 179.8° |
| N5 | N7 | C8 | H2 | 0.6° | 0.3° |
| C12 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | C12 | C11 | C9 | 0.0° | 0.0° |
| C6 | C12 | C11 | H4 | 180.0° | 180.0° |
| C6 | C12 | C11 | H3 | 180.0° | 179.9° |
| C6 | N7 | C8 | C9 | 0.3° | 0.0° |
| N7 | C6 | C12 | C11 | 0.2° | 0.0° |
| C6 | N7 | C8 | H2 | 179.7° | 179.9° |
| N7 | C6 | C12 | H4 | 179.8° | 180.0° |
| N7 | C8 | C9 | H2 | 180.0° | 180.0° |
| N7 | C8 | C9 | F10 | 179.5° | 179.9° |
| N7 | C8 | C9 | C11 | 0.4° | 0.0° |
| C8 | C9 | F10 | C11 | 179.9° | 179.9° |
| C8 | C9 | C11 | C12 | 0.3° | 0.0° |
| C8 | C9 | C11 | H3 | 179.7° | 179.9° |
| F10 | C9 | C11 | C12 | 179.7° | 179.9° |
| F10 | C9 | C8 | H2 | 0.5° | 0.0° |
| F10 | C9 | C11 | H3 | 0.3° | 0.0° |
| C9 | C11 | C12 | H3 | 180.0° | 179.9° |
| C11 | C9 | C8 | H2 | 179.6° | 180.0° |
| C9 | C11 | C12 | H4 | 180.0° | 179.9° |
| N13 | C14 | C29 | C15 | 179.1° | 179.9° |
| N13 | C14 | C15 | C16 | 0.3° | 0.1° |
| N13 | C14 | C15 | C17 | 179.0° | 179.7° |
| N13 | C14 | C29 | C20 | 179.8° | 180.0° |
| N13 | C14 | C29 | H16 | 0.2° | 0.0° |
| C29 | C14 | C15 | C16 | 179.4° | 180.0° |
| C29 | C14 | C15 | C17 | 0.1° | 0.3° |
| C14 | C29 | C20 | C18 | 1.2° | 0.3° |
| C14 | C29 | C20 | C21 | 178.7° | 180.0° |
| C14 | C29 | C20 | H16 | 180.0° | 180.0° |
| C29 | C14 | N13 | H5 | 101.7° | 145.2° |
| C14 | C15 | C16 | C17 | 179.3° | 179.7° |
| C14 | C15 | C17 | C18 | 0.4° | 0.3° |
| C15 | C14 | C29 | C20 | 0.7° | 0.0° |
| C15 | C14 | N13 | H5 | 77.5° | 34.8° |
| C14 | C15 | C16 | H6 | 90.4° | 90.3° |
| C14 | C15 | C16 | H7 | 149.6° | 29.7° |
| C14 | C15 | C16 | H8 | 29.7° | 149.8° |
| C14 | C15 | C17 | H9 | 179.6° | 179.8° |
| C15 | C14 | C29 | H16 | 179.3° | 180.0° |
| C16 | C15 | C17 | C18 | 179.7° | 180.0° |
| C15 | C16 | H6 | H7 | 120.0° | 120.0° |
| C15 | C16 | H6 | H8 | 120.0° | 120.0° |
| C15 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C15 | C17 | H9 | 0.3° | 0.0° |
| C15 | C17 | C18 | H9 | 180.0° | 179.9° |
| C15 | C17 | C18 | F19 | 179.6° | 180.0° |
| C15 | C17 | C18 | C20 | 0.2° | 0.0° |
| C17 | C15 | C16 | H6 | 90.3° | 90.0° |
| C17 | C15 | C16 | H7 | 29.7° | 150.0° |
| C17 | C15 | C16 | H8 | 149.6° | 30.0° |
| C17 | C18 | F19 | C20 | 179.4° | 180.0° |
| C17 | C18 | C20 | C21 | 178.6° | 180.0° |
| C17 | C18 | C20 | C29 | 1.0° | 0.3° |
| F19 | C18 | C20 | C21 | 2.0° | 0.0° |
| F19 | C18 | C20 | C29 | 179.6° | 179.7° |
| F19 | C18 | C17 | H9 | 0.4° | 0.0° |
| C18 | C20 | C21 | C29 | 177.5° | 179.7° |
| C18 | C20 | C21 | N28 | 20.3° | 0.1° |
| C18 | C20 | C21 | N22 | 155.4° | 179.7° |
| C20 | C18 | C17 | H9 | 179.8° | 179.9° |
| C18 | C20 | C29 | H16 | 178.8° | 179.7° |
| C20 | C21 | N28 | N22 | 176.4° | 179.8° |
| C20 | C21 | N22 | N23 | 178.4° | 179.8° |
| C20 | C21 | N28 | C24 | 178.1° | 179.8° |
| C20 | C21 | N28 | H15 | 1.9° | 0.2° |
| C21 | C20 | C29 | H16 | 1.3° | 0.0° |
| C29 | C20 | C21 | N28 | 162.2° | 179.8° |
| C29 | C20 | C21 | N22 | 22.1° | 0.0° |
| N28 | C21 | N22 | N23 | 2.0° | 0.0° |
| C21 | N28 | C24 | N23 | 0.9° | 0.0° |
| C21 | N28 | C24 | C25 | 179.4° | 180.0° |
| C21 | N28 | C24 | H15 | 180.0° | 180.0° |
| C21 | N22 | N23 | C24 | 1.5° | 0.0° |
| N22 | C21 | N28 | C24 | 1.7° | 0.0° |
| N22 | C21 | N28 | H15 | 178.2° | 179.9° |
| N22 | N23 | C24 | C25 | 179.4° | 180.0° |
| N22 | N23 | C24 | N28 | 0.3° | 0.0° |
| N23 | C24 | C25 | N28 | 179.7° | 180.0° |
| N23 | C24 | C25 | C27 | 145.1° | 95.0° |
| N23 | C24 | C25 | C26 | 144.1° | 163.6° |
| N23 | C24 | C25 | H10 | 1.0° | 50.7° |
| N23 | C24 | N28 | H15 | 179.1° | 180.0° |
| C24 | C25 | C27 | C26 | 110.2° | 107.5° |
| C24 | C25 | C27 | H10 | 144.2° | 145.0° |
| C24 | C25 | C26 | H10 | 145.2° | 145.0° |
| C24 | C25 | C27 | H13 | 140.3° | 145.0° |
| C24 | C25 | C27 | H14 | 0.8° | 0.1° |
| C24 | C25 | C26 | H11 | 0.2° | 145.0° |
| C24 | C25 | C26 | H12 | 141.3° | 0.0° |
| C25 | C24 | N28 | H15 | 0.7° | 0.0° |
| N28 | C24 | C25 | C27 | 34.7° | 85.0° |
| N28 | C24 | C25 | C26 | 36.2° | 16.4° |
| N28 | C24 | C25 | H10 | 178.8° | 129.3° |
| C27 | C25 | C26 | H10 | 105.6° | 107.5° |
| C25 | C27 | C26 | H13 | 109.5° | 107.5° |
| C25 | C27 | C26 | H14 | 109.5° | 107.5° |
| C25 | C27 | H13 | H14 | 144.8° | 145.7° |
| C27 | C25 | C26 | H11 | 109.5° | 107.5° |
| C27 | C25 | C26 | H12 | 109.4° | 107.5° |
| C25 | C26 | H11 | H12 | 144.8° | 145.6° |
| C26 | C27 | H13 | H14 | 144.7° | 145.7° |
| C27 | C26 | H11 | H12 | 144.7° | 145.7° |
| H3 | C11 | C12 | H4 | 0.1° | 0.0° |
| H6 | C16 | H7 | H8 | 120.0° | 120.0° |
| H13 | C27 | C25 | H10 | 3.9° | 0.0° |
| H13 | C27 | C26 | H11 | 141.1° | 0.0° |
| H13 | C27 | C26 | H12 | 0.0° | 145.1° |
| H14 | C27 | C25 | H10 | 145.0° | 145.0° |
| H14 | C27 | C26 | H11 | 0.1° | 145.0° |
| H14 | C27 | C26 | H12 | 141.0° | 0.1° |
| H10 | C25 | C26 | H11 | 145.0° | 0.0° |
| H10 | C25 | C26 | H12 | 3.9° | 145.0° |
