06I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N1 | doub | 1.29Å | 1.35Å | Aromatic |
| C12 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.35Å | Aromatic |
| S1 | C10 | sing | 1.76Å | 1.72Å | Aromatic |
| N3 | C18 | sing | 1.37Å | 1.33Å | |
| N3 | C19 | sing | 1.34Å | 1.34Å | |
| O4 | C19 | doub | 1.22Å | 1.40Å | |
| C18 | C16 | doub | 1.36Å | 1.38Å | |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| O2 | C7 | sing | 1.36Å | 1.39Å | |
| O2 | C8 | sing | 1.43Å | 1.41Å | |
| C19 | N2 | sing | 1.34Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C5 | sing | 1.74Å | 1.78Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.53Å | |
| C16 | C17 | sing | 1.47Å | 1.40Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.53Å | |
| C14 | C15 | sing | 1.41Å | 1.40Å | |
| C14 | C2 | doub | 1.38Å | 1.39Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| C15 | C20 | doub | 1.38Å | 1.38Å | |
| C2 | C1 | sing | 1.42Å | 1.38Å | |
| C17 | O3 | doub | 1.22Å | 1.40Å | |
| C20 | N4 | sing | 1.36Å | 1.33Å | |
| C1 | N4 | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.22Å | 1.39Å | |
| N4 | C21 | sing | 1.40Å | 1.44Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C12 | S1 | 106.0° | 110.2° |
| C12 | N1 | C9 | 118.9° | 117.1° |
| N1 | C12 | H8 | 127.0° | 124.9° |
| C12 | S1 | C10 | 95.5° | 90.3° |
| S1 | C12 | H8 | 127.0° | 124.9° |
| N1 | C9 | C10 | 112.3° | 114.5° |
| N1 | C9 | C8 | 123.8° | 122.7° |
| S1 | C10 | C9 | 107.2° | 108.0° |
| S1 | C10 | C11 | 125.7° | 126.0° |
| C18 | N3 | C19 | 121.2° | 121.3° |
| N3 | C18 | C16 | 119.4° | 119.5° |
| N3 | C18 | H12 | 120.3° | 120.3° |
| C18 | N3 | H19 | 119.4° | 119.3° |
| N3 | C19 | O4 | 118.8° | 119.1° |
| N3 | C19 | N2 | 121.0° | 121.9° |
| C19 | N3 | H19 | 119.4° | 119.4° |
| O4 | C19 | N2 | 120.2° | 119.1° |
| C18 | C16 | C15 | 116.7° | 120.8° |
| C18 | C16 | C17 | 118.8° | 118.3° |
| C16 | C18 | H12 | 120.3° | 120.2° |
| C10 | C9 | C8 | 123.8° | 122.8° |
| C9 | C10 | C11 | 127.1° | 126.0° |
| C9 | C8 | O2 | 103.4° | 109.5° |
| C9 | C8 | H4 | 111.0° | 109.5° |
| C9 | C8 | H3 | 111.0° | 109.5° |
| C7 | O2 | C8 | 120.3° | 117.0° |
| O2 | C7 | C6 | 118.1° | 120.0° |
| O2 | C7 | C13 | 121.8° | 120.0° |
| O2 | C8 | H4 | 111.0° | 109.4° |
| O2 | C8 | H3 | 110.9° | 109.5° |
| C19 | N2 | C17 | 120.7° | 120.3° |
| C19 | N2 | H11 | 119.6° | 119.9° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C7 | C6 | C5 | 119.7° | 120.2° |
| C6 | C7 | C13 | 120.1° | 120.0° |
| C7 | C6 | H2 | 120.1° | 119.9° |
| C6 | C5 | CL1 | 118.5° | 119.9° |
| C6 | C5 | C4 | 120.4° | 120.2° |
| C5 | C6 | H2 | 120.2° | 119.9° |
| C7 | C13 | C3 | 120.6° | 119.9° |
| C7 | C13 | H9 | 119.7° | 120.1° |
| CL1 | C5 | C4 | 121.0° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| C13 | C3 | C4 | 119.1° | 119.8° |
| C13 | C3 | C2 | 122.0° | 120.1° |
| C3 | C13 | H9 | 119.7° | 120.1° |
| C15 | C16 | C17 | 124.5° | 120.9° |
| C16 | C15 | C14 | 120.8° | 120.1° |
| C16 | C15 | C20 | 119.7° | 120.2° |
| C16 | C17 | N2 | 118.9° | 118.7° |
| C16 | C17 | O3 | 124.1° | 120.7° |
| C4 | C3 | C2 | 118.9° | 120.1° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C3 | C2 | C14 | 119.8° | 120.4° |
| C3 | C2 | C1 | 122.3° | 120.4° |
| C15 | C14 | C2 | 119.6° | 119.0° |
| C14 | C15 | C20 | 119.5° | 119.7° |
| C15 | C14 | H10 | 120.2° | 120.5° |
| C14 | C2 | C1 | 117.9° | 119.2° |
| C2 | C14 | H10 | 120.2° | 120.5° |
| N2 | C17 | O3 | 117.0° | 120.6° |
| C17 | N2 | H11 | 119.6° | 119.8° |
| C15 | C20 | N4 | 119.9° | 120.8° |
| C15 | C20 | H13 | 120.0° | 119.5° |
| C2 | C1 | N4 | 121.2° | 120.2° |
| C2 | C1 | O1 | 117.8° | 119.9° |
| C20 | N4 | C1 | 121.9° | 121.1° |
| C20 | N4 | C21 | 118.6° | 119.5° |
| N4 | C20 | H13 | 120.0° | 119.6° |
| N4 | C1 | O1 | 121.0° | 119.9° |
| C1 | N4 | C21 | 119.4° | 119.4° |
| N4 | C21 | C22 | 124.5° | 120.5° |
| N4 | C21 | C25 | 116.3° | 120.5° |
| C21 | C22 | C23 | 118.1° | 118.4° |
| C22 | C21 | C25 | 119.1° | 119.0° |
| C21 | C22 | H14 | 120.9° | 120.8° |
| C22 | C23 | C24 | 120.0° | 119.2° |
| C23 | C22 | H14 | 121.0° | 120.8° |
| C22 | C23 | H15 | 120.0° | 120.3° |
| C21 | C25 | N5 | 122.8° | 120.6° |
| C21 | C25 | H17 | 118.6° | 119.7° |
| C23 | C24 | N5 | 121.0° | 120.9° |
| C24 | C23 | H15 | 120.0° | 120.4° |
| C23 | C24 | H16 | 119.5° | 119.5° |
| C25 | N5 | C24 | 118.9° | 121.8° |
| N5 | C25 | H17 | 118.6° | 119.7° |
| N5 | C24 | H16 | 119.5° | 119.6° |
| H4 | C8 | H3 | 109.5° | 109.5° |
| H7 | C11 | H5 | 109.5° | 109.5° |
| H7 | C11 | H6 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C12 | S1 | H8 | 180.0° | 179.7° |
| N1 | C12 | S1 | C10 | 1.0° | 0.3° |
| C12 | N1 | C9 | C10 | 0.7° | 0.0° |
| C12 | N1 | C9 | C8 | 178.1° | 179.7° |
| S1 | C12 | N1 | C9 | 0.3° | 0.3° |
| C12 | S1 | C10 | C9 | 1.4° | 0.4° |
| C12 | S1 | C10 | C11 | 178.9° | 179.7° |
| N1 | C9 | C10 | S1 | 1.4° | 0.3° |
| N1 | C9 | C10 | C8 | 177.4° | 179.7° |
| N1 | C9 | C8 | O2 | 101.3° | 90.3° |
| N1 | C9 | C10 | C11 | 178.9° | 179.7° |
| N1 | C9 | C8 | H4 | 17.7° | 29.6° |
| N1 | C9 | C8 | H3 | 139.6° | 149.7° |
| C9 | N1 | C12 | H8 | 179.7° | 180.0° |
| S1 | C10 | C9 | C11 | 179.7° | 180.0° |
| S1 | C10 | C9 | C8 | 178.7° | 180.0° |
| S1 | C10 | C11 | H7 | 0.0° | 90.0° |
| S1 | C10 | C11 | H5 | 120.0° | 30.0° |
| S1 | C10 | C11 | H6 | 120.0° | 150.0° |
| C10 | S1 | C12 | H8 | 179.0° | 179.9° |
| C18 | N3 | C19 | H19 | 180.0° | 179.8° |
| C18 | N3 | C19 | O4 | 179.9° | 180.0° |
| N3 | C18 | C16 | H12 | 180.0° | 179.9° |
| C18 | N3 | C19 | N2 | 0.1° | 0.1° |
| N3 | C18 | C16 | C15 | 179.8° | 180.0° |
| N3 | C18 | C16 | C17 | 0.0° | 0.1° |
| N3 | C19 | O4 | N2 | 180.0° | 179.9° |
| C19 | N3 | C18 | C16 | 0.3° | 0.0° |
| N3 | C19 | N2 | C17 | 0.4° | 0.1° |
| C19 | N3 | C18 | H12 | 179.7° | 179.9° |
| N3 | C19 | N2 | H11 | 179.6° | 179.9° |
| O4 | C19 | N2 | C17 | 179.6° | 180.0° |
| O4 | C19 | N2 | H11 | 0.4° | 0.1° |
| O4 | C19 | N3 | H19 | 0.1° | 0.2° |
| C18 | C16 | C15 | C17 | 179.8° | 179.8° |
| C18 | C16 | C15 | C14 | 29.9° | 120.1° |
| C18 | C16 | C17 | N2 | 0.5° | 0.1° |
| C18 | C16 | C15 | C20 | 149.0° | 59.6° |
| C18 | C16 | C17 | O3 | 179.9° | 180.0° |
| C16 | C18 | N3 | H19 | 179.6° | 179.8° |
| C10 | C9 | C8 | O2 | 75.7° | 90.0° |
| C10 | C9 | C8 | H4 | 165.3° | 150.0° |
| C10 | C9 | C8 | H3 | 43.3° | 30.0° |
| C9 | C10 | C11 | H7 | 179.7° | 90.0° |
| C9 | C10 | C11 | H5 | 60.3° | 150.0° |
| C9 | C10 | C11 | H6 | 59.7° | 29.9° |
| C9 | C8 | O2 | C7 | 179.3° | 180.0° |
| C9 | C8 | O2 | H4 | 119.0° | 120.0° |
| C9 | C8 | O2 | H3 | 119.0° | 120.0° |
| C8 | C9 | C10 | C11 | 1.6° | 0.1° |
| C9 | C8 | H4 | H3 | 122.8° | 120.1° |
| O2 | C7 | C6 | C13 | 179.7° | 179.9° |
| O2 | C7 | C6 | C5 | 179.1° | 180.0° |
| O2 | C7 | C13 | C3 | 179.5° | 179.9° |
| O2 | C7 | C6 | H2 | 0.9° | 0.1° |
| C7 | O2 | C8 | H4 | 61.6° | 60.0° |
| C7 | O2 | C8 | H3 | 60.3° | 60.0° |
| O2 | C7 | C13 | H9 | 0.5° | 0.1° |
| C8 | O2 | C7 | C6 | 153.6° | 0.1° |
| C8 | O2 | C7 | C13 | 26.7° | 180.0° |
| O2 | C8 | H4 | H3 | 122.8° | 120.0° |
| C19 | N2 | C17 | C16 | 0.7° | 0.0° |
| C19 | N2 | C17 | H11 | 180.0° | 180.0° |
| C19 | N2 | C17 | O3 | 179.8° | 179.9° |
| N2 | C19 | N3 | H19 | 179.8° | 179.7° |
| C10 | C11 | H7 | H5 | 120.0° | 120.0° |
| C10 | C11 | H7 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | CL1 | 179.1° | 179.8° |
| C7 | C6 | C5 | C4 | 0.8° | 0.1° |
| C6 | C7 | C13 | C3 | 0.7° | 0.0° |
| C6 | C7 | C13 | H9 | 179.3° | 180.0° |
| C5 | C6 | C7 | C13 | 1.1° | 0.1° |
| C6 | C5 | CL1 | C4 | 178.3° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C7 | C13 | C3 | H9 | 180.0° | 180.0° |
| C7 | C13 | C3 | C4 | 0.1° | 0.0° |
| C7 | C13 | C3 | C2 | 179.9° | 179.9° |
| C13 | C7 | C6 | H2 | 178.9° | 179.9° |
| CL1 | C5 | C4 | C3 | 178.3° | 179.7° |
| CL1 | C5 | C6 | H2 | 0.9° | 0.4° |
| CL1 | C5 | C4 | H1 | 1.7° | 0.3° |
| C5 | C4 | C3 | C13 | 0.4° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C4 | C5 | C6 | H2 | 179.2° | 179.9° |
| C13 | C3 | C4 | C2 | 179.9° | 179.9° |
| C13 | C3 | C2 | C14 | 136.9° | 115.0° |
| C13 | C3 | C2 | C1 | 41.4° | 64.9° |
| C13 | C3 | C4 | H1 | 179.6° | 180.0° |
| C16 | C15 | C14 | C20 | 178.9° | 179.7° |
| C16 | C15 | C14 | C2 | 179.5° | 180.0° |
| C15 | C16 | C17 | N2 | 179.7° | 179.9° |
| C15 | C16 | C17 | O3 | 0.3° | 0.2° |
| C16 | C15 | C20 | N4 | 179.3° | 179.7° |
| C16 | C15 | C14 | H10 | 0.5° | 0.3° |
| C15 | C16 | C18 | H12 | 0.2° | 0.2° |
| C16 | C15 | C20 | H13 | 0.7° | 0.3° |
| C17 | C16 | C15 | C14 | 150.3° | 60.1° |
| C16 | C17 | N2 | O3 | 179.5° | 179.9° |
| C17 | C16 | C15 | C20 | 30.8° | 120.2° |
| C17 | C16 | C18 | H12 | 179.9° | 180.0° |
| C16 | C17 | N2 | H11 | 179.3° | 180.0° |
| C4 | C3 | C2 | C14 | 43.3° | 65.1° |
| C4 | C3 | C2 | C1 | 138.5° | 115.0° |
| C4 | C3 | C13 | H9 | 179.9° | 179.9° |
| C3 | C2 | C14 | C15 | 179.8° | 180.0° |
| C3 | C2 | C14 | C1 | 178.3° | 180.0° |
| C3 | C2 | C1 | N4 | 179.2° | 180.0° |
| C3 | C2 | C1 | O1 | 0.6° | 0.4° |
| C3 | C2 | C14 | H10 | 0.2° | 0.3° |
| C2 | C3 | C13 | H9 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 0.3° | 0.1° |
| C15 | C14 | C2 | H10 | 180.0° | 179.8° |
| C15 | C14 | C2 | C1 | 1.9° | 0.0° |
| C14 | C15 | C20 | N4 | 0.4° | 0.5° |
| C14 | C15 | C20 | H13 | 179.7° | 180.0° |
| C2 | C14 | C15 | C20 | 1.6° | 0.2° |
| C14 | C2 | C1 | N4 | 1.0° | 0.0° |
| C14 | C2 | C1 | O1 | 178.8° | 179.7° |
| C15 | C20 | N4 | H13 | 180.0° | 179.4° |
| C15 | C20 | N4 | C1 | 0.6° | 0.6° |
| C15 | C20 | N4 | C21 | 177.5° | 179.4° |
| C20 | C15 | C14 | H10 | 178.4° | 180.0° |
| C2 | C1 | N4 | C20 | 0.2° | 0.3° |
| C2 | C1 | N4 | O1 | 179.8° | 179.7° |
| C2 | C1 | N4 | C21 | 177.2° | 179.7° |
| C1 | C2 | C14 | H10 | 178.1° | 179.7° |
| O3 | C17 | N2 | H11 | 0.2° | 0.1° |
| C20 | N4 | C1 | C21 | 177.0° | 180.0° |
| C20 | N4 | C1 | O1 | 180.0° | 180.0° |
| C20 | N4 | C21 | C22 | 78.6° | 90.0° |
| C20 | N4 | C21 | C25 | 100.7° | 90.0° |
| C1 | N4 | C21 | C22 | 104.3° | 90.0° |
| C1 | N4 | C21 | C25 | 76.3° | 90.0° |
| C1 | N4 | C20 | H13 | 179.4° | 180.0° |
| O1 | C1 | N4 | C21 | 3.0° | 0.0° |
| N4 | C21 | C22 | C25 | 179.4° | 180.0° |
| N4 | C21 | C22 | C23 | 179.3° | 180.0° |
| N4 | C21 | C25 | N5 | 179.6° | 180.0° |
| C21 | N4 | C20 | H13 | 2.4° | 0.0° |
| N4 | C21 | C22 | H14 | 0.7° | 0.2° |
| N4 | C21 | C25 | H17 | 0.3° | 0.1° |
| C21 | C22 | C23 | H14 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 1.3° | 0.0° |
| C22 | C21 | C25 | N5 | 0.9° | 0.1° |
| C21 | C22 | C23 | H15 | 178.7° | 180.0° |
| C22 | C21 | C25 | H17 | 179.1° | 180.0° |
| C23 | C22 | C21 | C25 | 1.3° | 0.1° |
| C22 | C23 | C24 | H15 | 180.0° | 180.0° |
| C22 | C23 | C24 | N5 | 0.8° | 0.1° |
| C22 | C23 | C24 | H16 | 179.2° | 180.0° |
| C21 | C25 | N5 | H17 | 180.0° | 179.9° |
| C21 | C25 | N5 | C24 | 0.5° | 0.0° |
| C25 | C21 | C22 | H14 | 178.7° | 179.8° |
| C23 | C24 | N5 | C25 | 0.4° | 0.0° |
| C23 | C24 | N5 | H16 | 180.0° | 180.0° |
| C24 | C23 | C22 | H14 | 178.7° | 179.7° |
| C25 | N5 | C24 | H16 | 179.6° | 180.0° |
| N5 | C24 | C23 | H15 | 179.2° | 180.0° |
| C24 | N5 | C25 | H17 | 179.6° | 179.9° |
| H7 | C11 | H5 | H6 | 120.0° | 120.0° |
| H12 | C18 | N3 | H19 | 0.4° | 0.3° |
| H14 | C22 | C23 | H15 | 1.3° | 0.3° |
| H15 | C23 | C24 | H16 | 0.8° | 0.0° |
