2KG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S22 | doub | 1.42Å | 1.44Å | |
| C23 | S22 | sing | 1.81Å | 1.81Å | |
| S22 | O25 | doub | 1.42Å | 1.44Å | |
| S22 | C16 | sing | 1.76Å | 1.75Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.40Å | 1.41Å | |
| O5 | C1 | doub | 1.21Å | 1.21Å | |
| N4 | C1 | sing | 1.35Å | 1.38Å | |
| N4 | C3 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | C7 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O20 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.42Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S22 | C23 | 109.8° | 110.5° |
| O24 | S22 | O25 | 108.4° | 121.0° |
| O24 | S22 | C16 | 108.9° | 104.3° |
| C23 | S22 | O25 | 110.3° | 110.5° |
| C23 | S22 | C16 | 108.9° | 104.5° |
| S22 | C23 | H17 | 109.5° | 109.5° |
| S22 | C23 | H18 | 109.5° | 109.5° |
| S22 | C23 | H19 | 109.5° | 109.5° |
| O25 | S22 | C16 | 110.5° | 104.3° |
| S22 | C16 | C17 | 119.2° | 120.0° |
| S22 | C16 | C15 | 120.8° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C16 | C17 | H11 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H11 | 119.9° | 119.9° |
| C17 | C18 | H12 | 120.1° | 120.0° |
| C16 | C15 | C9 | 120.0° | 119.9° |
| C16 | C15 | H10 | 120.0° | 120.0° |
| C18 | C19 | C9 | 120.7° | 119.9° |
| C19 | C18 | H12 | 120.1° | 119.9° |
| C18 | C19 | H13 | 119.6° | 120.1° |
| C15 | C9 | C19 | 119.3° | 119.8° |
| C15 | C9 | N4 | 123.6° | 120.0° |
| C9 | C15 | H10 | 120.0° | 120.0° |
| C19 | C9 | N4 | 117.0° | 120.1° |
| C9 | C19 | H13 | 119.6° | 120.0° |
| C9 | N4 | C1 | 128.2° | 130.9° |
| C9 | N4 | C3 | 139.7° | 130.8° |
| O5 | C1 | N4 | 133.1° | 135.6° |
| O5 | C1 | C2 | 132.4° | 135.6° |
| C1 | N4 | C3 | 91.2° | 98.2° |
| N4 | C1 | C2 | 94.5° | 88.9° |
| N4 | C3 | C8 | 116.1° | 114.1° |
| N4 | C3 | C2 | 88.1° | 83.8° |
| N4 | C3 | H1 | 113.3° | 114.3° |
| C1 | C2 | C3 | 85.3° | 89.0° |
| C1 | C2 | C6 | 110.6° | 113.2° |
| C1 | C2 | C7 | 109.5° | 113.3° |
| C13 | C14 | C8 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.2° |
| C13 | C14 | H20 | 119.9° | 120.0° |
| C14 | C13 | H21 | 120.0° | 120.0° |
| C14 | C8 | C3 | 121.3° | 120.0° |
| C14 | C8 | C10 | 119.6° | 120.0° |
| C8 | C14 | H20 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| C12 | C13 | H21 | 120.0° | 119.9° |
| C8 | C3 | C2 | 112.0° | 114.1° |
| C3 | C8 | C10 | 119.0° | 120.0° |
| C8 | C3 | H1 | 112.6° | 113.3° |
| C3 | C2 | C6 | 116.7° | 113.3° |
| C3 | C2 | C7 | 119.1° | 113.4° |
| C2 | C3 | H1 | 112.5° | 114.1° |
| C8 | C10 | C11 | 119.8° | 119.9° |
| C8 | C10 | O20 | 119.8° | 120.1° |
| C6 | C2 | C7 | 112.0° | 112.6° |
| C2 | C6 | H2 | 109.5° | 109.4° |
| C2 | C6 | H3 | 109.5° | 109.4° |
| C2 | C6 | H4 | 109.4° | 109.5° |
| C2 | C7 | H5 | 109.5° | 109.5° |
| C2 | C7 | H6 | 109.4° | 109.5° |
| C2 | C7 | H7 | 109.5° | 109.4° |
| C12 | C11 | C10 | 120.4° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| C11 | C12 | H9 | 120.0° | 120.0° |
| C11 | C10 | O20 | 120.4° | 120.0° |
| C10 | C11 | H8 | 119.8° | 120.1° |
| C10 | O20 | C21 | 124.6° | 117.0° |
| O20 | C21 | H14 | 109.5° | 109.4° |
| O20 | C21 | H15 | 109.5° | 109.5° |
| O20 | C21 | H16 | 109.5° | 109.4° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S22 | C23 | O25 | 119.4° | 136.7° |
| O24 | S22 | C23 | C16 | 119.1° | 111.6° |
| O24 | S22 | O25 | C16 | 119.2° | 116.8° |
| O24 | S22 | C16 | C17 | 54.5° | 153.9° |
| O24 | S22 | C16 | C15 | 125.4° | 26.0° |
| O24 | S22 | C23 | H17 | 180.0° | 68.4° |
| O24 | S22 | C23 | H18 | 60.0° | 51.6° |
| O24 | S22 | C23 | H19 | 60.0° | 171.6° |
| C23 | S22 | O25 | C16 | 120.5° | 111.8° |
| C23 | S22 | C16 | C17 | 65.2° | 90.0° |
| C23 | S22 | C16 | C15 | 114.9° | 90.0° |
| S22 | C23 | H17 | H18 | 120.0° | 120.0° |
| S22 | C23 | H17 | H19 | 120.0° | 120.0° |
| S22 | C23 | H18 | H19 | 120.0° | 120.0° |
| O25 | S22 | C16 | C17 | 173.5° | 26.0° |
| O25 | S22 | C16 | C15 | 6.4° | 153.9° |
| O25 | S22 | C23 | H17 | 60.6° | 68.4° |
| O25 | S22 | C23 | H18 | 59.4° | 171.7° |
| O25 | S22 | C23 | H19 | 179.4° | 51.6° |
| S22 | C16 | C17 | C15 | 179.9° | 179.9° |
| S22 | C16 | C17 | C18 | 180.0° | 180.0° |
| S22 | C16 | C15 | C9 | 179.9° | 180.0° |
| S22 | C16 | C15 | H10 | 0.0° | 0.3° |
| S22 | C16 | C17 | H11 | 0.0° | 0.0° |
| C16 | S22 | C23 | H17 | 60.9° | 180.0° |
| C16 | S22 | C23 | H18 | 179.1° | 60.0° |
| C16 | S22 | C23 | H19 | 59.1° | 60.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C16 | C15 | C9 | 0.1° | 0.1° |
| C17 | C16 | C15 | H10 | 179.9° | 179.7° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C9 | 0.0° | 0.0° |
| C17 | C18 | C19 | H13 | 179.9° | 180.0° |
| C16 | C15 | C9 | H10 | 180.0° | 179.6° |
| C16 | C15 | C9 | C19 | 0.1° | 0.1° |
| C16 | C15 | C9 | N4 | 180.0° | 179.7° |
| C15 | C16 | C17 | H11 | 179.9° | 179.9° |
| C18 | C19 | C9 | C15 | 0.1° | 0.1° |
| C18 | C19 | C9 | H13 | 180.0° | 179.9° |
| C18 | C19 | C9 | N4 | 180.0° | 179.8° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C15 | C9 | C19 | N4 | 179.9° | 179.8° |
| C15 | C9 | N4 | C1 | 21.2° | 0.1° |
| C15 | C9 | N4 | C3 | 173.0° | 179.9° |
| C15 | C9 | C19 | H13 | 179.9° | 180.0° |
| C19 | C9 | N4 | C1 | 158.7° | 179.7° |
| C19 | C9 | N4 | C3 | 7.1° | 0.2° |
| C19 | C9 | C15 | H10 | 179.9° | 179.7° |
| C9 | C19 | C18 | H12 | 180.0° | 180.0° |
| C9 | N4 | C1 | O5 | 1.8° | 0.3° |
| C9 | N4 | C1 | C3 | 170.9° | 180.0° |
| C9 | N4 | C1 | C2 | 178.5° | 180.0° |
| C9 | N4 | C3 | C8 | 62.5° | 66.3° |
| C9 | N4 | C3 | C2 | 176.2° | 180.0° |
| C9 | N4 | C3 | H1 | 70.1° | 66.3° |
| N4 | C9 | C15 | H10 | 0.0° | 0.1° |
| N4 | C9 | C19 | H13 | 0.0° | 0.2° |
| O5 | C1 | N4 | C2 | 179.7° | 179.7° |
| O5 | C1 | N4 | C3 | 172.7° | 179.7° |
| O5 | C1 | C2 | C3 | 173.0° | 179.7° |
| O5 | C1 | C2 | C6 | 56.1° | 65.3° |
| O5 | C1 | C2 | C7 | 67.8° | 64.6° |
| C1 | N4 | C3 | C8 | 106.4° | 113.7° |
| C1 | N4 | C3 | C2 | 7.3° | 0.0° |
| N4 | C1 | C2 | C6 | 124.2° | 115.0° |
| N4 | C1 | C2 | C7 | 111.9° | 115.2° |
| C1 | N4 | C3 | H1 | 121.0° | 113.7° |
| N4 | C3 | C8 | C14 | 10.6° | 0.6° |
| N4 | C3 | C8 | C2 | 99.1° | 94.1° |
| N4 | C3 | C8 | H1 | 132.9° | 133.1° |
| N4 | C3 | C2 | H1 | 114.5° | 113.9° |
| N4 | C3 | C8 | C10 | 169.9° | 179.2° |
| N4 | C3 | C2 | C6 | 117.6° | 115.0° |
| N4 | C3 | C2 | C7 | 103.0° | 115.0° |
| C1 | C2 | C3 | C8 | 110.6° | 113.7° |
| C1 | C2 | C3 | C6 | 110.7° | 115.0° |
| C1 | C2 | C3 | C7 | 109.8° | 115.0° |
| C1 | C2 | C6 | C7 | 122.5° | 130.1° |
| C1 | C2 | C3 | H1 | 121.3° | 113.9° |
| C1 | C2 | C6 | H2 | 180.0° | 79.5° |
| C1 | C2 | C6 | H3 | 60.0° | 160.5° |
| C1 | C2 | C6 | H4 | 60.0° | 40.5° |
| C1 | C2 | C7 | H5 | 180.0° | 40.5° |
| C1 | C2 | C7 | H6 | 60.0° | 160.5° |
| C1 | C2 | C7 | H7 | 60.0° | 79.5° |
| C13 | C14 | C8 | H20 | 180.0° | 180.0° |
| C14 | C13 | C12 | H21 | 180.0° | 180.0° |
| C13 | C14 | C8 | C3 | 179.7° | 180.0° |
| C13 | C14 | C8 | C10 | 0.2° | 0.2° |
| C14 | C13 | C12 | C11 | 0.4° | 0.2° |
| C14 | C13 | C12 | H9 | 179.6° | 179.8° |
| C8 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C8 | C3 | C10 | 179.5° | 179.8° |
| C14 | C8 | C3 | C2 | 88.5° | 94.7° |
| C14 | C8 | C10 | C11 | 0.1° | 0.2° |
| C14 | C8 | C10 | O20 | 179.8° | 179.7° |
| C14 | C8 | C3 | H1 | 143.5° | 132.5° |
| C8 | C14 | C13 | H21 | 179.7° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.3° |
| C13 | C12 | C11 | H8 | 179.7° | 180.0° |
| C12 | C13 | C14 | H20 | 179.7° | 180.0° |
| C8 | C3 | C2 | H1 | 128.0° | 132.4° |
| C8 | C3 | C2 | C6 | 0.1° | 1.3° |
| C8 | C3 | C2 | C7 | 139.6° | 131.3° |
| C3 | C8 | C10 | C11 | 179.6° | 180.0° |
| C3 | C8 | C10 | O20 | 0.3° | 0.1° |
| C3 | C8 | C14 | H20 | 0.3° | 0.0° |
| C2 | C3 | C8 | C10 | 91.0° | 85.1° |
| C3 | C2 | C6 | C7 | 142.3° | 130.4° |
| C3 | C2 | C6 | H2 | 84.8° | 179.0° |
| C3 | C2 | C6 | H3 | 35.3° | 61.1° |
| C3 | C2 | C6 | H4 | 155.2° | 59.0° |
| C3 | C2 | C7 | H5 | 84.3° | 59.1° |
| C3 | C2 | C7 | H6 | 155.7° | 61.0° |
| C3 | C2 | C7 | H7 | 35.7° | 179.1° |
| C8 | C10 | C11 | C12 | 0.2° | 0.1° |
| C8 | C10 | C11 | O20 | 179.9° | 179.9° |
| C8 | C10 | O20 | C21 | 141.6° | 180.0° |
| C10 | C8 | C3 | H1 | 36.9° | 47.8° |
| C8 | C10 | C11 | H8 | 179.8° | 179.8° |
| C10 | C8 | C14 | H20 | 179.9° | 179.8° |
| C6 | C2 | C3 | H1 | 127.9° | 131.1° |
| C2 | C6 | H2 | H3 | 120.0° | 119.9° |
| C2 | C6 | H2 | H4 | 120.0° | 120.0° |
| C2 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C2 | C7 | H5 | 56.9° | 170.6° |
| C6 | C2 | C7 | H6 | 63.1° | 69.3° |
| C6 | C2 | C7 | H7 | 176.9° | 50.6° |
| C7 | C2 | C3 | H1 | 11.5° | 1.1° |
| C7 | C2 | C6 | H2 | 57.5° | 50.6° |
| C7 | C2 | C6 | H3 | 177.5° | 69.3° |
| C7 | C2 | C6 | H4 | 62.5° | 170.6° |
| C2 | C7 | H5 | H6 | 120.0° | 120.0° |
| C2 | C7 | H5 | H7 | 120.0° | 119.9° |
| C2 | C7 | H6 | H7 | 120.0° | 119.9° |
| C12 | C11 | C10 | H8 | 180.0° | 179.7° |
| C12 | C11 | C10 | O20 | 179.7° | 179.9° |
| C11 | C12 | C13 | H21 | 179.6° | 179.8° |
| C11 | C10 | O20 | C21 | 38.4° | 0.1° |
| C10 | C11 | C12 | H9 | 179.7° | 179.8° |
| O20 | C10 | C11 | H8 | 0.3° | 0.4° |
| C10 | O20 | C21 | H14 | 180.0° | 59.9° |
| C10 | O20 | C21 | H15 | 60.0° | 60.0° |
| C10 | O20 | C21 | H16 | 60.0° | 180.0° |
| O20 | C21 | H14 | H15 | 120.0° | 119.9° |
| O20 | C21 | H14 | H16 | 120.0° | 120.0° |
| O20 | C21 | H15 | H16 | 120.0° | 120.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.1° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H8 | C11 | C12 | H9 | 0.3° | 0.1° |
| H9 | C12 | C13 | H21 | 0.4° | 0.2° |
| H11 | C17 | C18 | H12 | 0.0° | 0.0° |
| H12 | C18 | C19 | H13 | 0.0° | 0.1° |
| H14 | C21 | H15 | H16 | 120.0° | 120.1° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
| H20 | C14 | C13 | H21 | 0.3° | 0.0° |
