0YK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C9 | sing | 1.51Å | 1.49Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.53Å | 1.50Å | |
| N20 | C9 | sing | 1.33Å | 1.36Å | |
| N20 | C8 | doub | 1.31Å | 1.30Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C7 | doub | 1.35Å | 1.33Å | |
| C2 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.45Å | |
| C5 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.48Å | |
| C4 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | O25 | sing | 1.36Å | 1.43Å | |
| C18 | O25 | sing | 1.43Å | 1.43Å | |
| C18 | C14 | sing | 1.53Å | 1.53Å | |
| C7 | N22 | sing | 1.38Å | 1.37Å | |
| C12 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | N22 | sing | 1.37Å | 1.38Å | |
| C10 | N21 | doub | 1.31Å | 1.30Å | |
| N22 | C16 | sing | 1.46Å | 1.45Å | |
| N21 | S26 | sing | 1.66Å | 1.64Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| O24 | S26 | doub | 1.42Å | 1.47Å | |
| S26 | C17 | sing | 1.83Å | 1.81Å | |
| S26 | O23 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C9 | N20 | 116.0° | 119.1° |
| C19 | C9 | C7 | 121.5° | 119.0° |
| C9 | C19 | H21 | 109.5° | 109.5° |
| C9 | C19 | H22 | 109.5° | 109.4° |
| C9 | C19 | H23 | 109.5° | 109.5° |
| C15 | C13 | C11 | 112.3° | 109.5° |
| C13 | C15 | C18 | 109.4° | 109.5° |
| C15 | C13 | H3 | 108.8° | 109.5° |
| C15 | C13 | H4 | 108.8° | 109.5° |
| C13 | C15 | H5 | 109.5° | 109.5° |
| C13 | C15 | H6 | 109.5° | 109.5° |
| C13 | C11 | C12 | 110.4° | 109.4° |
| C11 | C13 | H3 | 108.8° | 109.4° |
| C11 | C13 | H4 | 108.7° | 109.4° |
| C13 | C11 | H12 | 109.3° | 109.5° |
| C13 | C11 | H13 | 109.2° | 109.5° |
| C15 | C18 | O25 | 107.9° | 109.5° |
| C15 | C18 | C14 | 109.1° | 109.5° |
| C18 | C15 | H5 | 109.5° | 109.4° |
| C18 | C15 | H6 | 109.5° | 109.5° |
| C15 | C18 | H20 | 112.1° | 109.4° |
| C9 | N20 | C8 | 119.4° | 120.9° |
| N20 | C9 | C7 | 122.4° | 121.8° |
| N20 | C8 | C5 | 122.0° | 120.3° |
| N20 | C8 | C10 | 121.5° | 119.5° |
| C11 | C12 | C14 | 114.5° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C12 | C11 | H13 | 109.2° | 109.4° |
| C11 | C12 | H14 | 108.2° | 109.5° |
| C11 | C12 | H15 | 108.2° | 109.4° |
| C9 | C7 | N22 | 120.5° | 121.5° |
| C9 | C7 | H2 | 119.8° | 119.2° |
| C5 | C2 | C4 | 119.3° | 119.9° |
| C2 | C5 | C8 | 112.4° | 120.1° |
| C2 | C5 | C1 | 121.0° | 119.8° |
| C5 | C2 | H10 | 120.3° | 120.1° |
| C2 | C4 | C6 | 120.5° | 120.1° |
| C2 | C4 | H1 | 119.8° | 119.9° |
| C4 | C2 | H10 | 120.4° | 120.1° |
| C8 | C5 | C1 | 126.5° | 120.1° |
| C5 | C8 | C10 | 114.9° | 120.2° |
| C5 | C1 | C3 | 119.3° | 119.9° |
| C5 | C1 | H9 | 120.3° | 120.1° |
| C8 | C10 | N22 | 115.3° | 117.8° |
| C8 | C10 | N21 | 116.0° | 116.7° |
| C4 | C6 | C3 | 119.8° | 120.1° |
| C4 | C6 | O25 | 114.3° | 119.9° |
| C6 | C4 | H1 | 119.8° | 119.9° |
| C1 | C3 | C6 | 120.1° | 120.1° |
| C3 | C1 | H9 | 120.3° | 120.0° |
| C1 | C3 | H11 | 120.0° | 120.0° |
| C3 | C6 | O25 | 125.9° | 119.9° |
| C6 | C3 | H11 | 120.0° | 119.9° |
| C6 | O25 | C18 | 118.7° | 117.0° |
| O25 | C18 | C14 | 102.5° | 109.5° |
| O25 | C18 | H20 | 113.2° | 109.5° |
| C18 | C14 | C12 | 109.4° | 109.5° |
| C18 | C14 | H16 | 109.5° | 109.5° |
| C18 | C14 | H17 | 109.5° | 109.5° |
| C14 | C18 | H20 | 111.6° | 109.5° |
| C7 | N22 | C10 | 120.7° | 118.5° |
| C7 | N22 | C16 | 119.1° | 117.2° |
| N22 | C7 | H2 | 119.8° | 119.3° |
| C14 | C12 | H14 | 108.2° | 109.5° |
| C14 | C12 | H15 | 108.2° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.5° |
| C12 | C14 | H17 | 109.5° | 109.5° |
| N22 | C10 | N21 | 128.5° | 125.6° |
| C10 | N22 | C16 | 120.0° | 124.3° |
| C10 | N21 | S26 | 121.9° | 122.1° |
| N22 | C16 | C17 | 112.4° | 110.5° |
| N22 | C16 | H18 | 108.7° | 109.3° |
| N22 | C16 | H19 | 108.7° | 109.2° |
| N21 | S26 | O24 | 110.6° | 104.6° |
| N21 | S26 | C17 | 100.0° | 102.6° |
| N21 | S26 | O23 | 111.5° | 104.6° |
| C16 | C17 | S26 | 108.6° | 106.7° |
| C16 | C17 | H7 | 109.7° | 109.9° |
| C16 | C17 | H8 | 109.7° | 109.8° |
| C17 | C16 | H18 | 108.8° | 109.3° |
| C17 | C16 | H19 | 108.7° | 109.3° |
| O24 | S26 | C17 | 115.6° | 111.4° |
| O24 | S26 | O23 | 113.5° | 121.2° |
| C17 | S26 | O23 | 104.7° | 110.4° |
| S26 | C17 | H7 | 109.7° | 110.6° |
| S26 | C17 | H8 | 109.7° | 109.9° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.9° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.2° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C9 | N20 | C7 | 175.8° | 180.0° |
| C19 | C9 | N20 | C8 | 178.7° | 179.2° |
| C19 | C9 | C7 | N22 | 178.0° | 179.9° |
| C19 | C9 | C7 | H2 | 1.9° | 0.3° |
| C9 | C19 | H21 | H22 | 120.0° | 120.0° |
| C9 | C19 | H21 | H23 | 120.0° | 120.0° |
| C9 | C19 | H22 | H23 | 120.0° | 120.0° |
| C15 | C13 | C11 | H3 | 120.4° | 120.0° |
| C15 | C13 | C11 | H4 | 120.4° | 120.0° |
| C13 | C15 | C18 | H5 | 120.0° | 120.0° |
| C13 | C15 | C18 | H6 | 120.0° | 120.0° |
| C15 | C13 | C11 | C12 | 50.1° | 60.0° |
| C13 | C15 | C18 | O25 | 174.4° | 180.0° |
| C13 | C15 | C18 | C14 | 63.7° | 60.0° |
| C15 | C13 | H3 | H4 | 118.7° | 120.1° |
| C13 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C13 | C11 | H12 | 170.2° | 180.0° |
| C15 | C13 | C11 | H13 | 70.1° | 60.0° |
| C13 | C15 | C18 | H20 | 60.4° | 60.0° |
| C11 | C13 | C15 | C18 | 59.1° | 60.0° |
| C13 | C11 | C12 | H12 | 120.2° | 120.0° |
| C13 | C11 | C12 | H13 | 120.2° | 120.0° |
| C13 | C11 | C12 | C14 | 48.3° | 60.0° |
| C11 | C13 | H3 | H4 | 118.7° | 119.9° |
| C11 | C13 | C15 | H5 | 60.9° | 60.0° |
| C11 | C13 | C15 | H6 | 179.1° | 180.0° |
| C13 | C11 | H12 | H13 | 119.6° | 120.0° |
| C13 | C11 | C12 | H14 | 72.4° | 60.1° |
| C13 | C11 | C12 | H15 | 169.1° | 180.0° |
| C15 | C18 | O25 | C6 | 88.2° | 155.1° |
| C15 | C18 | O25 | C14 | 115.1° | 120.0° |
| C15 | C18 | O25 | H20 | 124.5° | 120.0° |
| C15 | C18 | C14 | H20 | 124.4° | 120.0° |
| C15 | C18 | C14 | C12 | 60.7° | 60.0° |
| C18 | C15 | C13 | H3 | 61.3° | 60.0° |
| C18 | C15 | C13 | H4 | 179.5° | 180.0° |
| C18 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C18 | C14 | H16 | 59.3° | 180.0° |
| C15 | C18 | C14 | H17 | 179.3° | 60.0° |
| C9 | N20 | C8 | C5 | 170.9° | 179.8° |
| C9 | N20 | C8 | C10 | 5.7° | 0.3° |
| N20 | C9 | C7 | N22 | 2.5° | 0.0° |
| N20 | C9 | C7 | H2 | 177.5° | 179.7° |
| N20 | C9 | C19 | H21 | 0.0° | 89.9° |
| N20 | C9 | C19 | H22 | 120.0° | 30.0° |
| N20 | C9 | C19 | H23 | 120.0° | 150.0° |
| C8 | N20 | C9 | C7 | 5.5° | 0.8° |
| N20 | C8 | C5 | C2 | 45.9° | 145.7° |
| N20 | C8 | C5 | C10 | 166.1° | 179.6° |
| N20 | C8 | C5 | C1 | 136.8° | 33.4° |
| N20 | C8 | C10 | N22 | 3.1° | 1.0° |
| N20 | C8 | C10 | N21 | 172.7° | 178.5° |
| C11 | C12 | C14 | C18 | 53.8° | 60.0° |
| C11 | C12 | C14 | H14 | 120.7° | 120.0° |
| C11 | C12 | C14 | H15 | 120.7° | 120.0° |
| C12 | C11 | C13 | H3 | 70.3° | 60.0° |
| C12 | C11 | C13 | H4 | 170.5° | 180.0° |
| C12 | C11 | H12 | H13 | 119.6° | 120.0° |
| C11 | C12 | H14 | H15 | 117.7° | 119.9° |
| C11 | C12 | C14 | H16 | 66.2° | 180.0° |
| C11 | C12 | C14 | H17 | 173.7° | 60.0° |
| C9 | C7 | N22 | H2 | 180.0° | 179.7° |
| C9 | C7 | N22 | C10 | 0.2° | 1.2° |
| C9 | C7 | N22 | C16 | 174.9° | 178.3° |
| C7 | C9 | C19 | H21 | 175.8° | 90.0° |
| C7 | C9 | C19 | H22 | 64.1° | 150.0° |
| C7 | C9 | C19 | H23 | 55.8° | 30.0° |
| C5 | C2 | C4 | H10 | 180.0° | 180.0° |
| C2 | C5 | C8 | C1 | 177.3° | 179.1° |
| C2 | C5 | C8 | C10 | 120.2° | 34.8° |
| C5 | C2 | C4 | C6 | 0.8° | 0.0° |
| C2 | C5 | C1 | C3 | 0.1° | 0.9° |
| C5 | C2 | C4 | H1 | 179.3° | 179.7° |
| C2 | C5 | C1 | H9 | 179.9° | 179.1° |
| C4 | C2 | C5 | C8 | 177.8° | 179.7° |
| C4 | C2 | C5 | C1 | 0.3° | 0.6° |
| C2 | C4 | C6 | H1 | 180.0° | 179.7° |
| C2 | C4 | C6 | C3 | 0.9° | 0.3° |
| C2 | C4 | C6 | O25 | 178.6° | 179.7° |
| C8 | C5 | C1 | C3 | 177.2° | 179.9° |
| C5 | C8 | C10 | N22 | 169.3° | 178.6° |
| C5 | C8 | C10 | N21 | 6.5° | 1.9° |
| C8 | C5 | C1 | H9 | 2.8° | 0.0° |
| C8 | C5 | C2 | H10 | 2.2° | 0.4° |
| C1 | C5 | C8 | C10 | 57.1° | 146.2° |
| C5 | C1 | C3 | H9 | 180.0° | 180.0° |
| C5 | C1 | C3 | C6 | 0.3° | 0.5° |
| C1 | C5 | C2 | H10 | 179.6° | 179.4° |
| C5 | C1 | C3 | H11 | 179.7° | 179.4° |
| C8 | C10 | N22 | C7 | 0.0° | 1.6° |
| C8 | C10 | N22 | N21 | 175.2° | 179.4° |
| C8 | C10 | N22 | C16 | 175.0° | 177.8° |
| C8 | C10 | N21 | S26 | 177.9° | 180.0° |
| C4 | C6 | C3 | C1 | 0.7° | 0.1° |
| C4 | C6 | C3 | O25 | 179.4° | 180.0° |
| C4 | C6 | O25 | C18 | 174.3° | 174.2° |
| C6 | C4 | C2 | H10 | 179.2° | 180.0° |
| C4 | C6 | C3 | H11 | 179.3° | 180.0° |
| C1 | C3 | C6 | H11 | 180.0° | 179.9° |
| C1 | C3 | C6 | O25 | 178.7° | 180.0° |
| C3 | C6 | O25 | C18 | 6.3° | 5.7° |
| C3 | C6 | C4 | H1 | 179.1° | 180.0° |
| C6 | C3 | C1 | H9 | 179.7° | 179.5° |
| C6 | O25 | C18 | C14 | 156.7° | 84.9° |
| O25 | C6 | C4 | H1 | 1.4° | 0.0° |
| O25 | C6 | C3 | H11 | 1.3° | 0.0° |
| C6 | O25 | C18 | H20 | 36.4° | 35.1° |
| O25 | C18 | C14 | H20 | 121.4° | 120.0° |
| O25 | C18 | C14 | C12 | 174.9° | 180.0° |
| O25 | C18 | C15 | H5 | 54.4° | 60.0° |
| O25 | C18 | C15 | H6 | 65.6° | 60.0° |
| O25 | C18 | C14 | H16 | 54.9° | 60.0° |
| O25 | C18 | C14 | H17 | 65.2° | 60.0° |
| C18 | C14 | C12 | H16 | 120.0° | 120.0° |
| C18 | C14 | C12 | H17 | 120.0° | 120.0° |
| C14 | C18 | C15 | H5 | 56.2° | 60.0° |
| C14 | C18 | C15 | H6 | 176.3° | 180.0° |
| C18 | C14 | C12 | H14 | 67.0° | 60.0° |
| C18 | C14 | C12 | H15 | 174.5° | 180.0° |
| C18 | C14 | H16 | H17 | 120.0° | 120.0° |
| C7 | N22 | C10 | C16 | 175.0° | 179.4° |
| C7 | N22 | C10 | N21 | 175.2° | 177.8° |
| C7 | N22 | C16 | C17 | 144.4° | 145.1° |
| C7 | N22 | C16 | H18 | 24.0° | 94.6° |
| C7 | N22 | C16 | H19 | 95.1° | 24.9° |
| C14 | C12 | C11 | H12 | 168.5° | 180.0° |
| C14 | C12 | C11 | H13 | 71.8° | 60.0° |
| C14 | C12 | H14 | H15 | 117.7° | 120.0° |
| C12 | C14 | H16 | H17 | 120.1° | 120.0° |
| C12 | C14 | C18 | H20 | 63.7° | 60.0° |
| N22 | C10 | N21 | S26 | 2.8° | 0.6° |
| C10 | N22 | C16 | C17 | 30.7° | 35.4° |
| C10 | N22 | C7 | H2 | 179.8° | 178.5° |
| C10 | N22 | C16 | H18 | 151.1° | 84.9° |
| C10 | N22 | C16 | H19 | 89.8° | 155.7° |
| N21 | C10 | N22 | C16 | 0.1° | 2.8° |
| C10 | N21 | S26 | O24 | 94.0° | 91.6° |
| C10 | N21 | S26 | C17 | 28.4° | 24.7° |
| C10 | N21 | S26 | O23 | 138.6° | 139.9° |
| N22 | C16 | C17 | H18 | 120.4° | 120.3° |
| N22 | C16 | C17 | H19 | 120.4° | 120.2° |
| N22 | C16 | C17 | S26 | 57.6° | 57.3° |
| C16 | N22 | C7 | H2 | 5.1° | 2.0° |
| N22 | C16 | C17 | H7 | 62.3° | 62.7° |
| N22 | C16 | C17 | H8 | 177.5° | 176.3° |
| N22 | C16 | H18 | H19 | 118.7° | 119.5° |
| N21 | S26 | C17 | C16 | 53.6° | 51.5° |
| N21 | S26 | O24 | C17 | 112.7° | 110.1° |
| N21 | S26 | O24 | O23 | 126.2° | 117.5° |
| N21 | S26 | C17 | O23 | 115.5° | 111.0° |
| N21 | S26 | C17 | H7 | 66.2° | 68.0° |
| N21 | S26 | C17 | H8 | 173.5° | 170.5° |
| C16 | C17 | S26 | O24 | 65.1° | 59.9° |
| C16 | C17 | S26 | H7 | 119.9° | 119.5° |
| C16 | C17 | S26 | H8 | 119.9° | 119.0° |
| C16 | C17 | S26 | O23 | 169.1° | 162.4° |
| C16 | C17 | H7 | H8 | 120.4° | 121.0° |
| C17 | C16 | H18 | H19 | 118.7° | 119.5° |
| O24 | S26 | C17 | O23 | 125.7° | 137.7° |
| O24 | S26 | C17 | H7 | 175.0° | 179.4° |
| O24 | S26 | C17 | H8 | 54.7° | 59.1° |
| S26 | C17 | H7 | H8 | 120.4° | 121.4° |
| S26 | C17 | C16 | H18 | 178.0° | 63.0° |
| S26 | C17 | C16 | H19 | 62.9° | 177.5° |
| O23 | S26 | C17 | H7 | 49.3° | 42.9° |
| O23 | S26 | C17 | H8 | 71.0° | 78.5° |
| H1 | C4 | C2 | H10 | 0.8° | 0.3° |
| H3 | C13 | C15 | H5 | 178.7° | 179.9° |
| H3 | C13 | C15 | H6 | 58.6° | 60.0° |
| H3 | C13 | C11 | H12 | 49.8° | 60.0° |
| H3 | C13 | C11 | H13 | 169.5° | 180.0° |
| H4 | C13 | C15 | H5 | 59.5° | 60.0° |
| H4 | C13 | C15 | H6 | 60.5° | 60.1° |
| H4 | C13 | C11 | H12 | 69.4° | 60.0° |
| H4 | C13 | C11 | H13 | 50.4° | 60.0° |
| H5 | C15 | C18 | H20 | 179.6° | 180.0° |
| H6 | C15 | C18 | H20 | 59.6° | 60.0° |
| H7 | C17 | C16 | H18 | 58.1° | 177.1° |
| H7 | C17 | C16 | H19 | 177.2° | 57.6° |
| H8 | C17 | C16 | H18 | 62.1° | 56.0° |
| H8 | C17 | C16 | H19 | 57.0° | 63.4° |
| H9 | C1 | C3 | H11 | 0.3° | 0.6° |
| H12 | C11 | C12 | H14 | 47.7° | 60.0° |
| H12 | C11 | C12 | H15 | 70.8° | 60.0° |
| H13 | C11 | C12 | H14 | 167.4° | 180.0° |
| H13 | C11 | C12 | H15 | 48.9° | 60.0° |
| H14 | C12 | C14 | H16 | 173.0° | 60.0° |
| H14 | C12 | C14 | H17 | 53.0° | 180.0° |
| H15 | C12 | C14 | H16 | 54.5° | 60.0° |
| H15 | C12 | C14 | H17 | 65.5° | 60.0° |
| H16 | C14 | C18 | H20 | 176.3° | 60.0° |
| H17 | C14 | C18 | H20 | 56.3° | 180.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
