A1D66
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | C4 | sing | 1.39Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| C6 | N1 | sing | 1.35Å | 1.39Å | |
| C2 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | O8 | doub | 1.22Å | 1.23Å | |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | N10 | sing | 1.33Å | 1.36Å | Aromatic |
| N10 | C11 | doub | 1.32Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| N12 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.73Å | |
| S13 | C14 | sing | 1.81Å | 1.83Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL23 | sing | 1.74Å | 1.74Å | |
| N12 | C24 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | CL31 | sing | 1.74Å | 1.74Å | |
| C27 | N32 | sing | 1.40Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N32 | H21 | sing | 0.97Å | 1.00Å | |
| N32 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 116.7° | 121.7° |
| C2 | N1 | C6 | 127.7° | 121.0° |
| N1 | C2 | O7 | 121.7° | 119.1° |
| C2 | N1 | H1 | 116.1° | 119.6° |
| C2 | N3 | C4 | 119.8° | 120.1° |
| N3 | C2 | O7 | 121.6° | 119.2° |
| C2 | N3 | C9 | 118.9° | 120.0° |
| N3 | C4 | C5 | 121.7° | 118.8° |
| C4 | N3 | C9 | 121.2° | 120.0° |
| N3 | C4 | N10 | 125.4° | 133.6° |
| C4 | C5 | C6 | 121.9° | 119.2° |
| C5 | C4 | N10 | 112.9° | 107.6° |
| C4 | C5 | N12 | 105.2° | 106.3° |
| C5 | C6 | N1 | 112.1° | 119.3° |
| C5 | C6 | O8 | 127.9° | 120.3° |
| C6 | C5 | N12 | 132.9° | 134.4° |
| N1 | C6 | O8 | 119.9° | 120.4° |
| C6 | N1 | H1 | 116.2° | 119.4° |
| N3 | C9 | H4 | 109.5° | 109.5° |
| N3 | C9 | H3 | 109.5° | 109.5° |
| N3 | C9 | H2 | 109.4° | 109.5° |
| C4 | N10 | C11 | 103.6° | 110.0° |
| N10 | C11 | N12 | 110.0° | 109.4° |
| N10 | C11 | S13 | 122.5° | 125.3° |
| C11 | N12 | C5 | 108.3° | 106.7° |
| N12 | C11 | S13 | 127.5° | 125.3° |
| C11 | N12 | C24 | 131.8° | 126.6° |
| C5 | N12 | C24 | 119.8° | 126.6° |
| C11 | S13 | C14 | 103.9° | 100.0° |
| S13 | C14 | C15 | 105.7° | 109.4° |
| S13 | C14 | H5 | 110.4° | 109.5° |
| S13 | C14 | H6 | 110.4° | 109.5° |
| C14 | C15 | C16 | 111.8° | 109.5° |
| C15 | C14 | H5 | 110.4° | 109.4° |
| C15 | C14 | H6 | 110.4° | 109.5° |
| C14 | C15 | H7 | 108.9° | 109.5° |
| C14 | C15 | H8 | 108.9° | 109.5° |
| C15 | C16 | C17 | 114.8° | 109.5° |
| C16 | C15 | H7 | 108.9° | 109.4° |
| C16 | C15 | H8 | 108.9° | 109.4° |
| C15 | C16 | H9 | 108.1° | 109.5° |
| C15 | C16 | H10 | 108.1° | 109.5° |
| C16 | C17 | C18 | 120.9° | 119.9° |
| C16 | C17 | C22 | 120.8° | 120.0° |
| C17 | C16 | H9 | 108.1° | 109.4° |
| C17 | C16 | H10 | 108.1° | 109.5° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C18 | C17 | C22 | 118.3° | 120.1° |
| C17 | C18 | H11 | 119.4° | 120.0° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C19 | C18 | H11 | 119.5° | 120.0° |
| C18 | C19 | H12 | 120.4° | 119.9° |
| C19 | C20 | C21 | 121.2° | 120.0° |
| C19 | C20 | CL23 | 119.5° | 120.0° |
| C20 | C19 | H12 | 120.4° | 120.1° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C21 | C20 | CL23 | 119.3° | 120.0° |
| C20 | C21 | H13 | 120.5° | 120.0° |
| C21 | C22 | C17 | 121.2° | 120.0° |
| C22 | C21 | H13 | 120.5° | 120.0° |
| C21 | C22 | H14 | 119.4° | 120.0° |
| C17 | C22 | H14 | 119.4° | 119.9° |
| N12 | C24 | C25 | 114.3° | 109.5° |
| N12 | C24 | H15 | 108.3° | 109.4° |
| N12 | C24 | H16 | 108.2° | 109.5° |
| C24 | C25 | C26 | 122.1° | 120.0° |
| C24 | C25 | C30 | 118.9° | 119.9° |
| C25 | C24 | H15 | 108.3° | 109.5° |
| C25 | C24 | H16 | 108.3° | 109.5° |
| C25 | C26 | C27 | 121.7° | 120.0° |
| C26 | C25 | C30 | 118.9° | 120.1° |
| C25 | C26 | H17 | 119.1° | 120.0° |
| C26 | C27 | C28 | 118.5° | 119.8° |
| C26 | C27 | N32 | 120.7° | 120.1° |
| C27 | C26 | H17 | 119.1° | 120.0° |
| C27 | C28 | C29 | 119.6° | 120.0° |
| C28 | C27 | N32 | 120.8° | 120.1° |
| C27 | C28 | H18 | 120.2° | 120.0° |
| C28 | C29 | C30 | 121.9° | 120.0° |
| C28 | C29 | CL31 | 119.1° | 120.0° |
| C29 | C28 | H18 | 120.2° | 120.1° |
| C29 | C30 | C25 | 119.5° | 120.1° |
| C30 | C29 | CL31 | 119.1° | 120.0° |
| C29 | C30 | H19 | 120.3° | 119.9° |
| C25 | C30 | H19 | 120.3° | 120.0° |
| C27 | N32 | H21 | 109.5° | 120.0° |
| C27 | N32 | H20 | 109.5° | 120.0° |
| H4 | C9 | H3 | 109.5° | 109.5° |
| H4 | C9 | H2 | 109.5° | 109.4° |
| H3 | C9 | H2 | 109.4° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H9 | C16 | H10 | 109.4° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H21 | N32 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | O7 | 179.6° | 179.8° |
| N1 | C2 | N3 | C4 | 0.3° | 0.3° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| C2 | N1 | C6 | H1 | 180.0° | 179.8° |
| C2 | N1 | C6 | O8 | 179.4° | 179.9° |
| N1 | C2 | N3 | C9 | 179.7° | 180.0° |
| C2 | N3 | C4 | C9 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.3° |
| N3 | C2 | N1 | C6 | 0.1° | 0.1° |
| C2 | N3 | C4 | N10 | 179.7° | 179.6° |
| N3 | C2 | N1 | H1 | 179.9° | 179.9° |
| C2 | N3 | C9 | H4 | 180.0° | 89.7° |
| C2 | N3 | C9 | H3 | 60.0° | 30.4° |
| C2 | N3 | C9 | H2 | 60.0° | 150.4° |
| N3 | C4 | C5 | N10 | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | N3 | C2 | O7 | 179.3° | 179.5° |
| N3 | C4 | N10 | C11 | 179.5° | 179.9° |
| N3 | C4 | C5 | N12 | 179.3° | 179.8° |
| C4 | N3 | C9 | H4 | 0.1° | 90.0° |
| C4 | N3 | C9 | H3 | 120.1° | 149.9° |
| C4 | N3 | C9 | H2 | 120.0° | 29.9° |
| C4 | C5 | C6 | N12 | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.1° |
| C4 | C5 | C6 | O8 | 179.2° | 180.0° |
| C5 | C4 | N3 | C9 | 179.9° | 180.0° |
| C5 | C4 | N10 | C11 | 0.2° | 0.0° |
| C4 | C5 | N12 | C11 | 0.4° | 0.4° |
| C4 | C5 | N12 | C24 | 177.8° | 180.0° |
| C5 | C6 | N1 | O8 | 179.7° | 180.0° |
| C6 | C5 | C4 | N10 | 179.9° | 179.8° |
| C6 | C5 | N12 | C11 | 179.9° | 179.6° |
| C6 | C5 | N12 | C24 | 1.9° | 0.0° |
| C5 | C6 | N1 | H1 | 179.7° | 179.7° |
| C6 | N1 | C2 | O7 | 179.5° | 179.7° |
| N1 | C6 | C5 | N12 | 179.2° | 180.0° |
| O7 | C2 | N3 | C9 | 0.7° | 0.2° |
| O7 | C2 | N1 | H1 | 0.5° | 0.1° |
| O8 | C6 | C5 | N12 | 1.2° | 0.0° |
| O8 | C6 | N1 | H1 | 0.6° | 0.2° |
| C9 | N3 | C4 | N10 | 0.4° | 0.1° |
| N3 | C9 | H4 | H3 | 120.0° | 120.0° |
| N3 | C9 | H4 | H2 | 120.0° | 120.0° |
| N3 | C9 | H3 | H2 | 120.0° | 120.0° |
| C4 | N10 | C11 | N12 | 0.1° | 0.3° |
| N10 | C4 | C5 | N12 | 0.4° | 0.2° |
| C4 | N10 | C11 | S13 | 180.0° | 180.0° |
| N10 | C11 | N12 | S13 | 179.9° | 179.7° |
| N10 | C11 | N12 | C5 | 0.3° | 0.4° |
| N10 | C11 | S13 | C14 | 6.2° | 0.0° |
| N10 | C11 | N12 | C24 | 177.6° | 180.0° |
| C11 | N12 | C5 | C24 | 178.2° | 179.6° |
| N12 | C11 | S13 | C14 | 173.7° | 179.7° |
| C11 | N12 | C24 | C25 | 88.8° | 90.1° |
| C11 | N12 | C24 | H15 | 150.4° | 150.0° |
| C11 | N12 | C24 | H16 | 31.9° | 30.0° |
| C5 | N12 | C11 | S13 | 179.8° | 179.9° |
| C5 | N12 | C24 | C25 | 93.4° | 90.4° |
| C5 | N12 | C24 | H15 | 27.3° | 29.5° |
| C5 | N12 | C24 | H16 | 145.9° | 149.6° |
| C11 | S13 | C14 | C15 | 175.9° | 180.0° |
| S13 | C11 | N12 | C24 | 2.3° | 0.3° |
| C11 | S13 | C14 | H5 | 56.5° | 60.0° |
| C11 | S13 | C14 | H6 | 64.8° | 60.0° |
| S13 | C14 | C15 | H5 | 119.4° | 120.0° |
| S13 | C14 | C15 | H6 | 119.4° | 120.0° |
| S13 | C14 | C15 | C16 | 55.6° | 180.0° |
| S13 | C14 | H5 | H6 | 121.7° | 120.0° |
| S13 | C14 | C15 | H7 | 64.8° | 60.0° |
| S13 | C14 | C15 | H8 | 176.0° | 60.0° |
| C14 | C15 | C16 | H7 | 120.4° | 120.0° |
| C14 | C15 | C16 | H8 | 120.4° | 120.1° |
| C14 | C15 | C16 | C17 | 59.0° | 180.0° |
| C15 | C14 | H5 | H6 | 121.8° | 120.0° |
| C14 | C15 | H7 | H8 | 118.9° | 120.1° |
| C14 | C15 | C16 | H9 | 61.8° | 60.0° |
| C14 | C15 | C16 | H10 | 179.8° | 60.0° |
| C15 | C16 | C17 | H9 | 120.8° | 120.0° |
| C15 | C16 | C17 | H10 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 80.2° | 90.0° |
| C15 | C16 | C17 | C22 | 99.5° | 90.3° |
| C16 | C15 | C14 | H5 | 175.0° | 60.0° |
| C16 | C15 | C14 | H6 | 63.8° | 60.0° |
| C16 | C15 | H7 | H8 | 119.0° | 119.9° |
| C15 | C16 | H9 | H10 | 117.6° | 120.0° |
| C16 | C17 | C18 | C22 | 179.7° | 179.7° |
| C16 | C17 | C18 | C19 | 179.5° | 180.0° |
| C16 | C17 | C22 | C21 | 179.4° | 179.8° |
| C17 | C16 | C15 | H7 | 179.3° | 60.0° |
| C17 | C16 | C15 | H8 | 61.4° | 59.9° |
| C17 | C16 | H9 | H10 | 117.5° | 120.0° |
| C16 | C17 | C18 | H11 | 0.6° | 0.0° |
| C16 | C17 | C22 | H14 | 0.6° | 0.3° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.5° |
| C18 | C17 | C16 | H9 | 159.0° | 30.0° |
| C18 | C17 | C16 | H10 | 40.6° | 150.0° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C18 | C17 | C22 | H14 | 179.7° | 180.0° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C18 | C17 | C22 | 0.3° | 0.3° |
| C18 | C19 | C20 | CL23 | 179.5° | 180.0° |
| C19 | C20 | C21 | CL23 | 179.8° | 179.9° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C20 | C21 | H13 | 179.8° | 180.0° |
| C20 | C21 | C22 | H13 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.1° | 0.5° |
| C21 | C20 | C19 | H12 | 179.7° | 180.0° |
| C20 | C21 | C22 | H14 | 179.9° | 180.0° |
| C21 | C22 | C17 | H14 | 180.0° | 179.5° |
| C22 | C21 | C20 | CL23 | 179.6° | 179.8° |
| C22 | C17 | C16 | H9 | 21.3° | 149.7° |
| C22 | C17 | C16 | H10 | 139.7° | 29.7° |
| C22 | C17 | C18 | H11 | 179.7° | 179.8° |
| C17 | C22 | C21 | H13 | 179.9° | 179.7° |
| CL23 | C20 | C19 | H12 | 0.5° | 0.1° |
| CL23 | C20 | C21 | H13 | 0.4° | 0.1° |
| N12 | C24 | C25 | H15 | 120.7° | 119.9° |
| N12 | C24 | C25 | H16 | 120.7° | 120.1° |
| N12 | C24 | C25 | C26 | 93.3° | 90.0° |
| N12 | C24 | C25 | C30 | 88.1° | 90.3° |
| N12 | C24 | H15 | H16 | 117.8° | 120.0° |
| C24 | C25 | C26 | C30 | 178.6° | 179.7° |
| C24 | C25 | C26 | C27 | 178.3° | 180.0° |
| C24 | C25 | C30 | C29 | 178.3° | 179.7° |
| C25 | C24 | H15 | H16 | 117.8° | 120.0° |
| C24 | C25 | C26 | H17 | 1.7° | 0.0° |
| C24 | C25 | C30 | H19 | 1.7° | 0.2° |
| C25 | C26 | C27 | H17 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C26 | C25 | C30 | C29 | 0.4° | 0.5° |
| C25 | C26 | C27 | N32 | 179.5° | 180.0° |
| C26 | C25 | C24 | H15 | 27.4° | 30.0° |
| C26 | C25 | C24 | H16 | 146.0° | 150.0° |
| C26 | C25 | C30 | H19 | 179.6° | 180.0° |
| C26 | C27 | C28 | N32 | 179.6° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.0° |
| C27 | C26 | C25 | C30 | 0.3° | 0.2° |
| C26 | C27 | C28 | H18 | 179.9° | 179.9° |
| C26 | C27 | N32 | H21 | 180.0° | 0.0° |
| C26 | C27 | N32 | H20 | 60.0° | 180.0° |
| C27 | C28 | C29 | H18 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.3° |
| C27 | C28 | C29 | CL31 | 179.5° | 180.0° |
| C28 | C27 | C26 | H17 | 179.9° | 180.0° |
| C28 | C27 | N32 | H21 | 0.5° | 180.0° |
| C28 | C27 | N32 | H20 | 120.5° | 0.1° |
| C28 | C29 | C30 | CL31 | 179.6° | 179.7° |
| C28 | C29 | C30 | C25 | 0.3° | 0.6° |
| C29 | C28 | C27 | N32 | 179.6° | 180.0° |
| C28 | C29 | C30 | H19 | 179.7° | 180.0° |
| C29 | C30 | C25 | H19 | 180.0° | 179.5° |
| C30 | C29 | C28 | H18 | 179.9° | 179.8° |
| C25 | C30 | C29 | CL31 | 179.3° | 179.7° |
| C30 | C25 | C24 | H15 | 151.2° | 149.8° |
| C30 | C25 | C24 | H16 | 32.6° | 29.8° |
| C30 | C25 | C26 | H17 | 179.7° | 179.7° |
| CL31 | C29 | C28 | H18 | 0.5° | 0.1° |
| CL31 | C29 | C30 | H19 | 0.7° | 0.2° |
| N32 | C27 | C26 | H17 | 0.5° | 0.1° |
| N32 | C27 | C28 | H18 | 0.4° | 0.0° |
| C27 | N32 | H21 | H20 | 120.0° | 179.9° |
| H4 | C9 | H3 | H2 | 120.0° | 120.0° |
| H5 | C14 | C15 | H7 | 54.6° | 180.0° |
| H5 | C14 | C15 | H8 | 64.7° | 60.0° |
| H6 | C14 | C15 | H7 | 175.9° | 60.0° |
| H6 | C14 | C15 | H8 | 56.6° | 180.0° |
| H7 | C15 | C16 | H9 | 58.6° | 180.0° |
| H7 | C15 | C16 | H10 | 59.9° | 60.0° |
| H8 | C15 | C16 | H9 | 177.8° | 60.0° |
| H8 | C15 | C16 | H10 | 59.4° | 180.0° |
| H11 | C18 | C19 | H12 | 0.0° | 0.0° |
| H13 | C21 | C22 | H14 | 0.1° | 0.2° |
