FDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N24 | C22 | sing | 1.38Å | 1.33Å | |
| C22 | N21 | doub | 1.31Å | 1.31Å | Aromatic |
| C22 | O23 | sing | 1.34Å | 1.36Å | Aromatic |
| N21 | C20 | sing | 1.36Å | 1.40Å | Aromatic |
| O23 | C19 | sing | 1.35Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | N8 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.44Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.73Å | |
| N8 | N7 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C10 | sing | 1.46Å | 1.48Å | |
| C6 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | N13 | sing | 1.38Å | 1.33Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| N24 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N24 | C22 | N21 | 128.1° | 125.0° |
| N24 | C22 | O23 | 116.5° | 124.9° |
| C22 | N24 | H13 | 109.5° | 119.9° |
| C22 | N24 | H14 | 109.5° | 120.0° |
| N21 | C22 | O23 | 115.4° | 110.1° |
| C22 | N21 | C20 | 103.9° | 108.7° |
| C22 | O23 | C19 | 103.8° | 108.2° |
| N21 | C20 | C19 | 109.0° | 106.6° |
| N21 | C20 | C16 | 131.2° | 133.5° |
| O23 | C19 | C20 | 108.0° | 106.4° |
| O23 | C19 | C17 | 128.8° | 133.6° |
| C19 | C20 | C16 | 119.7° | 119.8° |
| C20 | C19 | C17 | 123.2° | 120.0° |
| C20 | C16 | C14 | 118.4° | 119.6° |
| C20 | C16 | H10 | 120.8° | 120.2° |
| C19 | C17 | C18 | 117.1° | 120.1° |
| C19 | C17 | H11 | 121.5° | 120.0° |
| C16 | C14 | C18 | 120.3° | 120.1° |
| C16 | C14 | C9 | 120.2° | 120.0° |
| C14 | C16 | H10 | 120.8° | 120.2° |
| C17 | C18 | C14 | 121.3° | 120.3° |
| C18 | C17 | H11 | 121.5° | 119.9° |
| C17 | C18 | H12 | 119.3° | 119.9° |
| C18 | C14 | C9 | 119.6° | 119.9° |
| C14 | C18 | H12 | 119.4° | 119.8° |
| C14 | C9 | N8 | 117.7° | 126.3° |
| C14 | C9 | C5 | 131.8° | 126.3° |
| N8 | C9 | C5 | 110.5° | 107.4° |
| C9 | N8 | N7 | 106.8° | 110.0° |
| C9 | C5 | C4 | 145.9° | 135.0° |
| C9 | C5 | C6 | 104.6° | 106.3° |
| CL | C4 | C5 | 118.3° | 120.7° |
| CL | C4 | N1 | 114.0° | 120.7° |
| N8 | N7 | C6 | 111.2° | 109.4° |
| N8 | N7 | C10 | 118.5° | 125.3° |
| C4 | C5 | C6 | 109.5° | 118.7° |
| C5 | C4 | N1 | 127.7° | 118.6° |
| C5 | C6 | N7 | 107.0° | 106.9° |
| C5 | C6 | N3 | 126.9° | 118.7° |
| C11 | C10 | N7 | 110.4° | 109.5° |
| C11 | C10 | C12 | 112.8° | 109.5° |
| C11 | C10 | H1 | 107.4° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C10 | C11 | H4 | 109.5° | 109.4° |
| C4 | N1 | C2 | 115.3° | 121.1° |
| C6 | N7 | C10 | 130.4° | 125.3° |
| N7 | C6 | N3 | 126.1° | 134.4° |
| N7 | C10 | C12 | 110.6° | 109.5° |
| N7 | C10 | H1 | 108.0° | 109.5° |
| C6 | N3 | C2 | 115.3° | 120.4° |
| C12 | C10 | H1 | 107.5° | 109.5° |
| C10 | C12 | H5 | 109.5° | 109.5° |
| C10 | C12 | H6 | 109.5° | 109.5° |
| C10 | C12 | H7 | 109.5° | 109.5° |
| N1 | C2 | N3 | 125.4° | 122.4° |
| N1 | C2 | N13 | 117.5° | 118.8° |
| N3 | C2 | N13 | 117.1° | 118.8° |
| C2 | N13 | H8 | 109.5° | 120.0° |
| C2 | N13 | H9 | 109.5° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | N13 | H9 | 109.4° | 120.0° |
| H13 | N24 | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N24 | C22 | N21 | O23 | 180.0° | 180.0° |
| N24 | C22 | N21 | C20 | 180.0° | 180.0° |
| N24 | C22 | O23 | C19 | 180.0° | 180.0° |
| C22 | N24 | H13 | H14 | 120.0° | 179.9° |
| N21 | C22 | O23 | C19 | 0.0° | 0.0° |
| C22 | N21 | C20 | C19 | 0.0° | 0.0° |
| C22 | N21 | C20 | C16 | 179.9° | 179.7° |
| N21 | C22 | N24 | H13 | 0.0° | 0.1° |
| N21 | C22 | N24 | H14 | 120.0° | 180.0° |
| O23 | C22 | N21 | C20 | 0.0° | 0.0° |
| C22 | O23 | C19 | C20 | 0.0° | 0.0° |
| C22 | O23 | C19 | C17 | 179.9° | 180.0° |
| O23 | C22 | N24 | H13 | 180.0° | 179.9° |
| O23 | C22 | N24 | H14 | 60.0° | 0.0° |
| N21 | C20 | C19 | O23 | 0.0° | 0.0° |
| N21 | C20 | C19 | C16 | 180.0° | 179.8° |
| N21 | C20 | C19 | C17 | 180.0° | 180.0° |
| N21 | C20 | C16 | C14 | 180.0° | 179.7° |
| N21 | C20 | C16 | H10 | 0.0° | 0.3° |
| O23 | C19 | C20 | C17 | 179.9° | 180.0° |
| O23 | C19 | C20 | C16 | 180.0° | 179.8° |
| O23 | C19 | C17 | C18 | 180.0° | 179.5° |
| O23 | C19 | C17 | H11 | 0.0° | 0.1° |
| C19 | C20 | C16 | C14 | 0.0° | 0.0° |
| C20 | C19 | C17 | C18 | 0.1° | 0.5° |
| C19 | C20 | C16 | H10 | 180.0° | 180.0° |
| C20 | C19 | C17 | H11 | 179.9° | 180.0° |
| C16 | C20 | C19 | C17 | 0.0° | 0.2° |
| C20 | C16 | C14 | H10 | 180.0° | 180.0° |
| C20 | C16 | C14 | C18 | 0.0° | 0.0° |
| C20 | C16 | C14 | C9 | 180.0° | 179.7° |
| C19 | C17 | C18 | H11 | 180.0° | 179.5° |
| C19 | C17 | C18 | C14 | 0.1° | 0.5° |
| C19 | C17 | C18 | H12 | 179.9° | 179.4° |
| C16 | C14 | C18 | C17 | 0.0° | 0.3° |
| C16 | C14 | C18 | C9 | 180.0° | 179.7° |
| C16 | C14 | C9 | N8 | 134.7° | 134.8° |
| C16 | C14 | C9 | C5 | 45.3° | 45.1° |
| C16 | C14 | C18 | H12 | 180.0° | 179.7° |
| C17 | C18 | C14 | H12 | 180.0° | 180.0° |
| C17 | C18 | C14 | C9 | 180.0° | 180.0° |
| C18 | C14 | C9 | N8 | 45.3° | 44.9° |
| C18 | C14 | C9 | C5 | 134.7° | 135.2° |
| C18 | C14 | C16 | H10 | 180.0° | 180.0° |
| C14 | C18 | C17 | H11 | 179.9° | 180.0° |
| C14 | C9 | N8 | C5 | 180.0° | 179.9° |
| C14 | C9 | N8 | N7 | 180.0° | 180.0° |
| C14 | C9 | C5 | C4 | 0.1° | 0.1° |
| C14 | C9 | C5 | C6 | 180.0° | 180.0° |
| C9 | C14 | C16 | H10 | 0.0° | 0.3° |
| C9 | C14 | C18 | H12 | 0.0° | 0.0° |
| N8 | C9 | C5 | C4 | 180.0° | 180.0° |
| N8 | C9 | C5 | C6 | 0.0° | 0.0° |
| C9 | N8 | N7 | C6 | 0.0° | 0.0° |
| C9 | N8 | N7 | C10 | 179.9° | 180.0° |
| C9 | C5 | C4 | CL | 0.1° | 0.3° |
| C5 | C9 | N8 | N7 | 0.0° | 0.0° |
| C9 | C5 | C4 | C6 | 180.0° | 179.9° |
| C9 | C5 | C4 | N1 | 179.9° | 179.9° |
| C9 | C5 | C6 | N7 | 0.0° | 0.1° |
| C9 | C5 | C6 | N3 | 179.9° | 180.0° |
| CL | C4 | C5 | N1 | 180.0° | 179.7° |
| CL | C4 | C5 | C6 | 180.0° | 179.7° |
| CL | C4 | N1 | C2 | 180.0° | 179.8° |
| N8 | N7 | C6 | C5 | 0.0° | 0.0° |
| N8 | N7 | C10 | C11 | 9.8° | 59.9° |
| N8 | N7 | C6 | C10 | 180.0° | 179.9° |
| N8 | N7 | C6 | N3 | 180.0° | 180.0° |
| N8 | N7 | C10 | C12 | 115.7° | 60.0° |
| N8 | N7 | C10 | H1 | 127.0° | 180.0° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N3 | 0.0° | 0.0° |
| C5 | C4 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | N1 | 0.0° | 0.0° |
| C5 | C6 | N7 | N3 | 180.0° | 180.0° |
| C5 | C6 | N7 | C10 | 180.0° | 180.0° |
| C5 | C6 | N3 | C2 | 0.0° | 0.1° |
| C11 | C10 | N7 | C6 | 170.2° | 120.0° |
| C11 | C10 | N7 | C12 | 125.5° | 120.0° |
| C11 | C10 | N7 | H1 | 117.2° | 120.0° |
| C11 | C10 | C12 | H1 | 118.2° | 120.0° |
| C10 | C11 | H2 | H3 | 120.0° | 119.9° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C11 | C10 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C12 | H6 | 60.0° | 60.0° |
| C11 | C10 | C12 | H7 | 60.0° | 60.0° |
| C4 | N1 | C2 | N3 | 0.0° | 0.1° |
| C4 | N1 | C2 | N13 | 180.0° | 180.0° |
| C6 | N7 | C10 | C12 | 64.3° | 120.0° |
| N7 | C6 | N3 | C2 | 180.0° | 180.0° |
| C6 | N7 | C10 | H1 | 53.0° | 0.1° |
| C10 | N7 | C6 | N3 | 0.0° | 0.1° |
| N7 | C10 | C12 | H1 | 117.6° | 120.0° |
| N7 | C10 | C11 | H2 | 180.0° | 180.0° |
| N7 | C10 | C11 | H3 | 60.0° | 60.0° |
| N7 | C10 | C11 | H4 | 60.0° | 60.0° |
| N7 | C10 | C12 | H5 | 55.9° | 60.0° |
| N7 | C10 | C12 | H6 | 175.9° | 180.0° |
| N7 | C10 | C12 | H7 | 64.1° | 60.0° |
| C6 | N3 | C2 | N1 | 0.0° | 0.1° |
| C6 | N3 | C2 | N13 | 180.0° | 180.0° |
| C12 | C10 | C11 | H2 | 55.7° | 60.0° |
| C12 | C10 | C11 | H3 | 175.8° | 180.0° |
| C12 | C10 | C11 | H4 | 64.3° | 60.0° |
| C10 | C12 | H5 | H6 | 120.0° | 120.0° |
| C10 | C12 | H5 | H7 | 120.0° | 120.0° |
| C10 | C12 | H6 | H7 | 120.0° | 120.0° |
| N1 | C2 | N3 | N13 | 180.0° | 179.9° |
| N1 | C2 | N13 | H8 | 0.0° | 0.1° |
| N1 | C2 | N13 | H9 | 120.0° | 180.0° |
| N3 | C2 | N13 | H8 | 180.0° | 180.0° |
| N3 | C2 | N13 | H9 | 60.0° | 0.1° |
| C2 | N13 | H8 | H9 | 120.0° | 179.9° |
| H1 | C10 | C11 | H2 | 62.5° | 60.0° |
| H1 | C10 | C11 | H3 | 57.6° | 60.0° |
| H1 | C10 | C11 | H4 | 177.5° | 180.0° |
| H1 | C10 | C12 | H5 | 61.8° | 60.0° |
| H1 | C10 | C12 | H6 | 58.2° | 60.0° |
| H1 | C10 | C12 | H7 | 178.2° | 179.9° |
| H2 | C11 | H3 | H4 | 120.0° | 120.1° |
| H5 | C12 | H6 | H7 | 120.0° | 119.9° |
| H11 | C17 | C18 | H12 | 0.1° | 0.0° |
