6I5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O1 | sing | 1.43Å | 1.42Å | |
| C22 | N4 | sing | 1.47Å | 1.42Å | |
| O4 | S1 | doub | 1.42Å | 1.50Å | |
| O5 | C21 | doub | 1.22Å | 1.19Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C18 | sing | 1.36Å | 1.43Å | |
| N4 | C21 | sing | 1.35Å | 1.47Å | |
| N4 | C23 | sing | 1.47Å | 1.37Å | |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C24 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | C1 | sing | 1.48Å | 1.57Å | |
| C18 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.53Å | |
| S1 | C20 | sing | 1.81Å | 1.80Å | |
| S1 | O2 | sing | 1.52Å | 1.51Å | |
| C15 | O2 | sing | 1.36Å | 1.43Å | |
| C15 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.50Å | |
| C1 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C9 | sing | 1.47Å | 1.48Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.31Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C6 | sing | 1.48Å | 1.53Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O1 | C18 | 112.9° | 117.0° |
| O1 | C19 | H19 | 109.5° | 109.5° |
| O1 | C19 | H20 | 109.5° | 109.5° |
| O1 | C19 | H21 | 109.5° | 109.5° |
| C22 | N4 | C21 | 119.9° | 120.0° |
| C22 | N4 | C23 | 119.8° | 120.0° |
| N4 | C22 | H8 | 109.5° | 109.5° |
| N4 | C22 | H9 | 109.5° | 109.5° |
| N4 | C22 | H10 | 109.5° | 109.5° |
| O4 | S1 | O3 | 109.2° | 121.0° |
| O4 | S1 | C20 | 108.8° | 110.5° |
| O4 | S1 | O2 | 109.9° | 104.3° |
| O5 | C21 | N4 | 119.8° | 120.0° |
| O5 | C21 | C1 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.1° |
| C17 | C16 | C15 | 119.8° | 120.3° |
| C16 | C17 | H5 | 119.7° | 119.9° |
| C17 | C16 | H18 | 120.1° | 119.9° |
| C17 | C18 | O1 | 118.7° | 120.0° |
| C17 | C18 | C13 | 119.8° | 119.9° |
| C18 | C17 | H5 | 119.7° | 120.0° |
| O1 | C18 | C13 | 121.5° | 120.0° |
| C21 | N4 | C23 | 120.3° | 120.0° |
| N4 | C21 | C1 | 120.5° | 120.0° |
| N4 | C23 | H22 | 109.5° | 109.5° |
| N4 | C23 | H23 | 109.5° | 109.5° |
| N4 | C23 | H24 | 109.4° | 109.5° |
| C16 | C15 | O2 | 120.8° | 119.9° |
| C16 | C15 | C14 | 119.6° | 120.1° |
| C15 | C16 | H18 | 120.1° | 119.9° |
| C24 | C20 | S1 | 109.8° | 109.5° |
| C24 | C20 | H6 | 109.4° | 109.5° |
| C24 | C20 | H7 | 109.4° | 109.5° |
| C20 | C24 | H11 | 109.5° | 109.4° |
| C20 | C24 | H12 | 109.4° | 109.4° |
| C20 | C24 | H13 | 109.5° | 109.5° |
| C21 | C1 | C5 | 120.5° | 120.5° |
| C21 | C1 | C2 | 119.7° | 120.5° |
| C18 | C13 | C14 | 119.3° | 119.8° |
| C18 | C13 | C12 | 124.1° | 120.2° |
| O3 | S1 | C20 | 108.9° | 110.5° |
| O3 | S1 | O2 | 109.5° | 104.3° |
| C20 | S1 | O2 | 110.5° | 104.5° |
| S1 | C20 | H6 | 109.4° | 109.5° |
| S1 | C20 | H7 | 109.4° | 109.5° |
| S1 | O2 | C15 | 116.1° | 114.0° |
| O2 | C15 | C14 | 119.6° | 120.0° |
| C15 | C14 | C13 | 121.0° | 119.9° |
| C15 | C14 | H17 | 119.5° | 120.1° |
| C14 | C13 | C12 | 116.6° | 120.1° |
| C13 | C14 | H17 | 119.5° | 120.1° |
| C13 | C12 | C9 | 131.2° | 126.7° |
| C13 | C12 | C11 | 123.1° | 126.7° |
| C5 | C1 | C2 | 119.8° | 119.0° |
| C1 | C5 | C4 | 117.0° | 118.2° |
| C1 | C5 | H2 | 121.5° | 120.9° |
| C1 | C2 | N1 | 121.0° | 120.8° |
| C1 | C2 | H14 | 119.5° | 119.5° |
| C5 | C4 | C6 | 121.5° | 120.5° |
| C5 | C4 | C3 | 119.1° | 119.0° |
| C4 | C5 | H2 | 121.5° | 120.9° |
| C9 | C12 | C11 | 105.7° | 106.6° |
| C12 | C9 | C10 | 137.4° | 134.2° |
| C12 | C9 | C8 | 105.2° | 106.2° |
| C12 | C11 | N3 | 109.2° | 109.8° |
| C12 | C11 | H16 | 125.3° | 125.1° |
| C9 | C10 | C6 | 119.1° | 118.0° |
| C10 | C9 | C8 | 117.4° | 119.6° |
| C9 | C10 | H4 | 120.5° | 120.9° |
| C10 | C6 | C4 | 123.2° | 120.4° |
| C10 | C6 | C7 | 118.1° | 119.1° |
| C6 | C10 | H4 | 120.5° | 121.1° |
| C9 | C8 | N3 | 109.4° | 107.2° |
| C9 | C8 | N2 | 122.2° | 120.0° |
| C11 | N3 | C8 | 110.5° | 110.3° |
| C11 | N3 | H1 | 124.7° | 124.9° |
| N3 | C11 | H16 | 125.4° | 125.1° |
| C2 | N1 | C3 | 121.4° | 122.0° |
| N1 | C2 | H14 | 119.5° | 119.6° |
| C6 | C4 | C3 | 119.3° | 120.5° |
| C4 | C6 | C7 | 118.7° | 120.5° |
| C4 | C3 | N1 | 121.7° | 121.0° |
| C4 | C3 | H15 | 119.2° | 119.5° |
| C6 | C7 | N2 | 121.8° | 121.4° |
| C6 | C7 | H3 | 119.1° | 119.3° |
| N3 | C8 | N2 | 128.5° | 132.8° |
| C8 | N3 | H1 | 124.8° | 124.8° |
| C8 | N2 | C7 | 121.5° | 121.8° |
| N2 | C7 | H3 | 119.1° | 119.3° |
| N1 | C3 | H15 | 119.1° | 119.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.4° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O1 | C18 | C17 | 68.7° | 0.1° |
| C19 | O1 | C18 | C13 | 111.5° | 180.0° |
| O1 | C19 | H19 | H20 | 120.0° | 120.0° |
| O1 | C19 | H19 | H21 | 120.0° | 120.0° |
| O1 | C19 | H20 | H21 | 120.0° | 120.0° |
| C22 | N4 | C21 | O5 | 0.1° | 8.1° |
| C22 | N4 | C21 | C23 | 179.9° | 180.0° |
| C22 | N4 | C21 | C1 | 179.9° | 171.9° |
| N4 | C22 | H8 | H9 | 120.0° | 120.0° |
| N4 | C22 | H8 | H10 | 120.0° | 120.0° |
| N4 | C22 | H9 | H10 | 120.0° | 120.0° |
| C22 | N4 | C23 | H22 | 180.0° | 7.5° |
| C22 | N4 | C23 | H23 | 60.0° | 127.5° |
| C22 | N4 | C23 | H24 | 60.0° | 112.5° |
| O4 | S1 | C20 | C24 | 14.8° | 68.3° |
| O4 | S1 | O3 | C20 | 118.7° | 131.5° |
| O4 | S1 | O3 | O2 | 120.4° | 116.8° |
| O4 | S1 | C20 | O2 | 120.7° | 111.6° |
| O4 | S1 | O2 | C15 | 49.8° | 168.9° |
| O4 | S1 | C20 | H6 | 105.2° | 51.7° |
| O4 | S1 | C20 | H7 | 134.9° | 171.7° |
| O5 | C21 | N4 | C1 | 179.8° | 180.0° |
| O5 | C21 | N4 | C23 | 180.0° | 171.9° |
| O5 | C21 | C1 | C5 | 83.9° | 16.5° |
| O5 | C21 | C1 | C2 | 95.7° | 163.4° |
| C16 | C17 | C18 | H5 | 180.0° | 179.2° |
| C16 | C17 | C18 | O1 | 179.9° | 179.4° |
| C17 | C16 | C15 | H18 | 180.0° | 179.2° |
| C16 | C17 | C18 | C13 | 0.3° | 0.5° |
| C17 | C16 | C15 | O2 | 179.8° | 179.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.6° |
| C17 | C18 | O1 | C13 | 179.8° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.8° |
| C17 | C18 | C13 | C14 | 0.5° | 0.0° |
| C17 | C18 | C13 | C12 | 179.5° | 179.7° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| O1 | C18 | C13 | C14 | 179.7° | 180.0° |
| O1 | C18 | C13 | C12 | 0.7° | 0.3° |
| O1 | C18 | C17 | H5 | 0.1° | 0.3° |
| C18 | O1 | C19 | H19 | 180.0° | 180.0° |
| C18 | O1 | C19 | H20 | 60.0° | 60.0° |
| C18 | O1 | C19 | H21 | 60.0° | 59.9° |
| N4 | C21 | C1 | C5 | 96.2° | 163.5° |
| N4 | C21 | C1 | C2 | 84.1° | 16.6° |
| C21 | N4 | C22 | H8 | 180.0° | 90.0° |
| C21 | N4 | C22 | H9 | 60.0° | 150.0° |
| C21 | N4 | C22 | H10 | 60.0° | 29.9° |
| C21 | N4 | C23 | H22 | 0.1° | 172.5° |
| C21 | N4 | C23 | H23 | 120.1° | 52.6° |
| C21 | N4 | C23 | H24 | 119.9° | 67.4° |
| C23 | N4 | C21 | C1 | 0.1° | 8.1° |
| C23 | N4 | C22 | H8 | 0.1° | 90.0° |
| C23 | N4 | C22 | H9 | 120.1° | 30.0° |
| C23 | N4 | C22 | H10 | 119.9° | 150.0° |
| N4 | C23 | H22 | H23 | 120.0° | 120.0° |
| N4 | C23 | H22 | H24 | 120.0° | 120.0° |
| N4 | C23 | H23 | H24 | 120.0° | 120.0° |
| C16 | C15 | O2 | S1 | 87.0° | 90.0° |
| C16 | C15 | O2 | C14 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | H17 | 179.9° | 180.0° |
| C24 | C20 | S1 | O3 | 133.8° | 68.4° |
| C24 | C20 | S1 | H6 | 120.0° | 120.0° |
| C24 | C20 | S1 | H7 | 120.0° | 120.0° |
| C24 | C20 | S1 | O2 | 105.9° | 180.0° |
| C24 | C20 | H6 | H7 | 119.9° | 120.0° |
| C20 | C24 | H11 | H12 | 120.0° | 119.9° |
| C20 | C24 | H11 | H13 | 120.0° | 120.0° |
| C20 | C24 | H12 | H13 | 120.0° | 120.1° |
| C21 | C1 | C5 | C2 | 179.7° | 180.0° |
| C21 | C1 | C5 | C4 | 179.8° | 180.0° |
| C21 | C1 | C2 | N1 | 179.9° | 180.0° |
| C21 | C1 | C5 | H2 | 0.2° | 0.0° |
| C21 | C1 | C2 | H14 | 0.1° | 0.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.3° |
| C18 | C13 | C14 | C12 | 179.1° | 179.7° |
| C18 | C13 | C12 | C9 | 34.6° | 64.7° |
| C18 | C13 | C12 | C11 | 146.3° | 115.1° |
| C13 | C18 | C17 | H5 | 179.7° | 179.7° |
| C18 | C13 | C14 | H17 | 179.7° | 179.7° |
| O3 | S1 | C20 | O2 | 120.3° | 111.6° |
| O3 | S1 | O2 | C15 | 169.8° | 41.0° |
| O3 | S1 | C20 | H6 | 13.8° | 171.6° |
| O3 | S1 | C20 | H7 | 106.2° | 51.6° |
| C20 | S1 | O2 | C15 | 70.3° | 75.0° |
| S1 | C20 | H6 | H7 | 119.8° | 120.0° |
| S1 | C20 | C24 | H11 | 180.0° | 60.0° |
| S1 | C20 | C24 | H12 | 60.0° | 179.9° |
| S1 | C20 | C24 | H13 | 60.0° | 60.0° |
| S1 | O2 | C15 | C14 | 93.1° | 90.0° |
| O2 | S1 | C20 | H6 | 134.1° | 60.0° |
| O2 | S1 | C20 | H7 | 14.2° | 60.0° |
| O2 | C15 | C14 | C13 | 180.0° | 180.0° |
| O2 | C15 | C14 | H17 | 0.0° | 0.0° |
| O2 | C15 | C16 | H18 | 0.2° | 0.3° |
| C15 | C14 | C13 | H17 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C14 | C15 | C16 | H18 | 179.8° | 179.7° |
| C14 | C13 | C12 | C9 | 146.3° | 115.0° |
| C14 | C13 | C12 | C11 | 32.8° | 65.2° |
| C13 | C12 | C9 | C11 | 179.2° | 179.8° |
| C13 | C12 | C9 | C10 | 0.9° | 0.0° |
| C13 | C12 | C9 | C8 | 179.5° | 180.0° |
| C13 | C12 | C11 | N3 | 179.6° | 179.9° |
| C13 | C12 | C11 | H16 | 0.4° | 0.1° |
| C12 | C13 | C14 | H17 | 0.6° | 0.0° |
| C1 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C1 | C2 | N1 | 0.2° | 0.1° |
| C1 | C5 | C4 | C6 | 179.7° | 180.0° |
| C1 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C1 | C2 | H14 | 179.8° | 180.0° |
| C2 | C1 | C5 | C4 | 0.5° | 0.1° |
| C1 | C2 | N1 | H14 | 180.0° | 179.9° |
| C1 | C2 | N1 | C3 | 0.0° | 0.1° |
| C2 | C1 | C5 | H2 | 179.5° | 179.9° |
| C5 | C4 | C6 | C10 | 46.0° | 179.9° |
| C5 | C4 | C6 | C3 | 179.0° | 180.0° |
| C5 | C4 | C6 | C7 | 134.1° | 0.0° |
| C5 | C4 | C3 | N1 | 0.6° | 0.0° |
| C5 | C4 | C3 | H15 | 179.4° | 180.0° |
| C12 | C9 | C10 | C8 | 179.6° | 180.0° |
| C12 | C9 | C10 | C6 | 179.5° | 180.0° |
| C9 | C12 | C11 | N3 | 0.3° | 0.4° |
| C12 | C9 | C8 | N3 | 0.2° | 0.0° |
| C12 | C9 | C8 | N2 | 179.7° | 179.9° |
| C12 | C9 | C10 | H4 | 0.5° | 0.1° |
| C9 | C12 | C11 | H16 | 179.7° | 179.7° |
| C11 | C12 | C9 | C10 | 179.9° | 179.8° |
| C11 | C12 | C9 | C8 | 0.3° | 0.2° |
| C12 | C11 | N3 | H16 | 180.0° | 179.9° |
| C12 | C11 | N3 | C8 | 0.2° | 0.4° |
| C12 | C11 | N3 | H1 | 179.8° | 179.9° |
| C9 | C10 | C6 | H4 | 180.0° | 180.0° |
| C9 | C10 | C6 | C4 | 179.9° | 180.0° |
| C9 | C10 | C6 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | N3 | 179.9° | 180.0° |
| C10 | C9 | C8 | N2 | 0.0° | 0.0° |
| C6 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C6 | C4 | C7 | 179.8° | 179.9° |
| C10 | C6 | C4 | C3 | 135.0° | 0.0° |
| C10 | C6 | C7 | N2 | 0.1° | 0.1° |
| C10 | C6 | C7 | H3 | 179.9° | 180.0° |
| C9 | C8 | N3 | C11 | 0.0° | 0.2° |
| C9 | C8 | N3 | N2 | 179.9° | 179.9° |
| C9 | C8 | N2 | C7 | 0.0° | 0.1° |
| C9 | C8 | N3 | H1 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.9° | 180.0° |
| C11 | N3 | C8 | H1 | 180.0° | 179.7° |
| C11 | N3 | C8 | N2 | 179.9° | 179.9° |
| C2 | N1 | C3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C3 | H15 | 179.8° | 180.0° |
| C4 | C6 | C7 | N2 | 179.9° | 180.0° |
| C6 | C4 | C3 | N1 | 179.6° | 180.0° |
| C6 | C4 | C5 | H2 | 0.3° | 0.0° |
| C4 | C6 | C7 | H3 | 0.1° | 0.1° |
| C4 | C6 | C10 | H4 | 0.1° | 0.1° |
| C6 | C4 | C3 | H15 | 0.4° | 0.0° |
| C3 | C4 | C6 | C7 | 44.9° | 179.9° |
| C4 | C3 | N1 | H15 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| C6 | C7 | N2 | C8 | 0.0° | 0.0° |
| C6 | C7 | N2 | H3 | 180.0° | 180.0° |
| C7 | C6 | C10 | H4 | 179.9° | 180.0° |
| N3 | C8 | N2 | C7 | 179.9° | 179.9° |
| C8 | N3 | C11 | H16 | 179.8° | 179.7° |
| N2 | C8 | N3 | H1 | 0.1° | 0.1° |
| C8 | N2 | C7 | H3 | 180.0° | 180.0° |
| C3 | N1 | C2 | H14 | 180.0° | 180.0° |
| H1 | N3 | C11 | H16 | 0.2° | 0.1° |
| H5 | C17 | C16 | H18 | 0.0° | 0.8° |
| H6 | C20 | C24 | H11 | 60.0° | 180.0° |
| H6 | C20 | C24 | H12 | 60.0° | 60.1° |
| H6 | C20 | C24 | H13 | 180.0° | 60.0° |
| H7 | C20 | C24 | H11 | 60.0° | 60.0° |
| H7 | C20 | C24 | H12 | 180.0° | 59.9° |
| H7 | C20 | C24 | H13 | 60.0° | 180.0° |
| H8 | C22 | H9 | H10 | 120.0° | 119.9° |
| H11 | C24 | H12 | H13 | 120.0° | 120.0° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
