K02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.23Å | 1.24Å | |
| C13 | C14 | sing | 1.47Å | 1.51Å | |
| C14 | S2 | sing | 1.69Å | 1.73Å | |
| S2 | C15 | sing | 1.71Å | 1.70Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | |
| C14 | C17 | doub | 1.35Å | 1.37Å | |
| C16 | C17 | sing | 1.43Å | 1.39Å | |
| C13 | N2 | sing | 1.43Å | 1.35Å | |
| N2 | C12 | sing | 1.37Å | 1.36Å | |
| C12 | S1 | sing | 1.71Å | 1.67Å | |
| S1 | C6 | sing | 1.70Å | 1.70Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | |
| C5 | C11 | sing | 1.50Å | 1.52Å | |
| C11 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.50Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C12 | C4 | doub | 1.38Å | 1.40Å | |
| C5 | C4 | sing | 1.43Å | 1.40Å | |
| C4 | C3 | sing | 1.44Å | 1.51Å | |
| C3 | O2 | doub | 1.24Å | 1.19Å | |
| C3 | N1 | sing | 1.41Å | 1.35Å | |
| N1 | C2 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.49Å | 1.52Å | |
| N1 | C18 | sing | 1.46Å | 1.48Å | |
| C18 | C19 | sing | 1.49Å | 1.49Å | |
| N2 | H2 | sing | 1.04Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H7C1 | sing | 1.10Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C19 | H193 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | C14 | 121.7° | 120.9° |
| O1 | C13 | N2 | 119.5° | 123.1° |
| C13 | C14 | S2 | 116.8° | 117.8° |
| C13 | C14 | C17 | 135.4° | 127.3° |
| C14 | C13 | N2 | 118.6° | 115.9° |
| C14 | S2 | C15 | 96.6° | 90.4° |
| S2 | C14 | C17 | 107.5° | 114.9° |
| S2 | C15 | C16 | 105.5° | 112.0° |
| S2 | C15 | H15 | 127.2° | 120.3° |
| C15 | C16 | C17 | 116.8° | 112.1° |
| C16 | C15 | H15 | 127.2° | 127.7° |
| C15 | C16 | H16 | 121.6° | 123.4° |
| C14 | C17 | C16 | 113.3° | 110.5° |
| C14 | C17 | H17 | 123.3° | 125.2° |
| C16 | C17 | H17 | 123.3° | 124.3° |
| C17 | C16 | H16 | 121.6° | 124.5° |
| C13 | N2 | C12 | 123.3° | 129.3° |
| C13 | N2 | H2 | 118.3° | 115.4° |
| N2 | C12 | S1 | 121.3° | 116.6° |
| N2 | C12 | C4 | 127.3° | 131.4° |
| C12 | N2 | H2 | 118.4° | 115.3° |
| C12 | S1 | C6 | 93.3° | 91.7° |
| S1 | C12 | C4 | 111.4° | 112.1° |
| S1 | C6 | C5 | 111.0° | 112.7° |
| S1 | C6 | C7 | 119.6° | 122.2° |
| C6 | C5 | C11 | 119.7° | 122.2° |
| C5 | C6 | C7 | 129.4° | 125.1° |
| C6 | C5 | C4 | 112.3° | 111.3° |
| C5 | C11 | C9 | 112.1° | 111.9° |
| C11 | C5 | C4 | 128.0° | 126.5° |
| C5 | C11 | H111 | 108.6° | 108.2° |
| C5 | C11 | H112 | 108.0° | 110.0° |
| C11 | C9 | C10 | 105.4° | 110.5° |
| C11 | C9 | C8 | 118.1° | 110.9° |
| C9 | C11 | H111 | 108.6° | 109.8° |
| C9 | C11 | H112 | 108.0° | 109.6° |
| C11 | C9 | H9 | 106.1° | 108.7° |
| C10 | C9 | C8 | 108.0° | 110.8° |
| C10 | C9 | H9 | 116.5° | 107.6° |
| C9 | C10 | H101 | 109.5° | 110.5° |
| C9 | C10 | H102 | 109.5° | 110.6° |
| C9 | C10 | H103 | 109.5° | 110.6° |
| C9 | C8 | C7 | 116.1° | 111.8° |
| C8 | C9 | H9 | 103.3° | 108.2° |
| C9 | C8 | H8C1 | 107.3° | 110.4° |
| C9 | C8 | H8C2 | 105.8° | 109.2° |
| C6 | C7 | C8 | 110.8° | 110.6° |
| C6 | C7 | H7C1 | 109.0° | 108.8° |
| C6 | C7 | H7C2 | 108.7° | 111.1° |
| C8 | C7 | H7C1 | 109.0° | 109.3° |
| C8 | C7 | H7C2 | 108.8° | 109.4° |
| C7 | C8 | H8C1 | 107.3° | 109.1° |
| C7 | C8 | H8C2 | 105.8° | 109.4° |
| C12 | C4 | C5 | 112.0° | 112.2° |
| C12 | C4 | C3 | 126.9° | 122.4° |
| C5 | C4 | C3 | 121.0° | 125.4° |
| C4 | C3 | O2 | 120.2° | 117.4° |
| C4 | C3 | N1 | 123.8° | 119.4° |
| O2 | C3 | N1 | 116.0° | 123.2° |
| C3 | N1 | C2 | 121.2° | 122.1° |
| C3 | N1 | C18 | 123.1° | 122.2° |
| N1 | C2 | C1 | 107.7° | 111.1° |
| C2 | N1 | C18 | 115.7° | 115.7° |
| N1 | C2 | H2C1 | 110.1° | 107.8° |
| N1 | C2 | H2C2 | 110.5° | 107.8° |
| C1 | C2 | H2C1 | 110.1° | 110.5° |
| C1 | C2 | H2C2 | 110.5° | 110.7° |
| C2 | C1 | H1C1 | 109.5° | 110.9° |
| C2 | C1 | H1C2 | 109.4° | 110.8° |
| C2 | C1 | H1C3 | 109.4° | 109.8° |
| N1 | C18 | C19 | 110.0° | 111.1° |
| N1 | C18 | H181 | 109.3° | 107.8° |
| N1 | C18 | H182 | 109.2° | 107.7° |
| C19 | C18 | H181 | 109.3° | 110.6° |
| C19 | C18 | H182 | 109.2° | 110.8° |
| C18 | C19 | H191 | 109.5° | 110.9° |
| C18 | C19 | H192 | 109.5° | 110.9° |
| C18 | C19 | H193 | 109.4° | 109.8° |
| H7C1 | C7 | H7C2 | 110.5° | 107.6° |
| H111 | C11 | H112 | 111.5° | 107.2° |
| H101 | C10 | H102 | 109.5° | 108.4° |
| H101 | C10 | H103 | 109.4° | 108.3° |
| H102 | C10 | H103 | 109.5° | 108.4° |
| H8C1 | C8 | H8C2 | 114.8° | 106.8° |
| H2C1 | C2 | H2C2 | 108.0° | 108.8° |
| H181 | C18 | H182 | 109.9° | 108.8° |
| H1C1 | C1 | H1C2 | 109.4° | 109.3° |
| H1C1 | C1 | H1C3 | 109.5° | 107.9° |
| H1C2 | C1 | H1C3 | 109.5° | 108.0° |
| H191 | C19 | H192 | 109.5° | 109.3° |
| H191 | C19 | H193 | 109.5° | 107.9° |
| H192 | C19 | H193 | 109.5° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C14 | N2 | 175.5° | 178.4° |
| O1 | C13 | C14 | S2 | 4.6° | 178.2° |
| O1 | C13 | C14 | C17 | 177.2° | 1.6° |
| O1 | C13 | N2 | C12 | 13.8° | 0.1° |
| O1 | C13 | N2 | H2 | 166.2° | 180.0° |
| C13 | C14 | S2 | C17 | 174.5° | 179.9° |
| C13 | C14 | S2 | C15 | 178.4° | 179.9° |
| C13 | C14 | C17 | C16 | 176.9° | 179.9° |
| C14 | C13 | N2 | C12 | 170.6° | 178.2° |
| C14 | C13 | N2 | H2 | 9.4° | 1.7° |
| C13 | C14 | C17 | H17 | 3.0° | 0.1° |
| C14 | S2 | C15 | C16 | 2.8° | 0.0° |
| S2 | C14 | C17 | C16 | 3.9° | 0.1° |
| S2 | C14 | C13 | N2 | 170.9° | 0.1° |
| S2 | C14 | C17 | H17 | 176.1° | 180.0° |
| C14 | S2 | C15 | H15 | 177.3° | 180.0° |
| S2 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | S2 | C14 | C17 | 3.9° | 0.1° |
| S2 | C15 | C16 | C17 | 1.0° | 0.1° |
| S2 | C15 | C16 | H16 | 179.0° | 179.9° |
| C15 | C16 | C17 | C14 | 2.0° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 178.0° | 180.0° |
| C14 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C14 | C13 | N2 | 1.7° | 180.0° |
| C14 | C17 | C16 | H16 | 178.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.1° | 180.0° |
| C13 | N2 | C12 | H2 | 180.0° | 179.9° |
| C13 | N2 | C12 | S1 | 75.9° | 0.1° |
| C13 | N2 | C12 | C4 | 105.8° | 179.9° |
| N2 | C12 | S1 | C4 | 178.5° | 180.0° |
| N2 | C12 | S1 | C6 | 178.8° | 179.9° |
| N2 | C12 | C4 | C5 | 179.2° | 179.9° |
| N2 | C12 | C4 | C3 | 3.5° | 0.2° |
| C12 | S1 | C6 | C5 | 0.3° | 0.3° |
| C12 | S1 | C6 | C7 | 179.4° | 178.8° |
| S1 | C12 | C4 | C5 | 0.8° | 0.1° |
| S1 | C12 | C4 | C3 | 178.1° | 179.8° |
| S1 | C12 | N2 | H2 | 104.0° | 180.0° |
| S1 | C6 | C5 | C7 | 179.7° | 178.4° |
| S1 | C6 | C5 | C11 | 179.7° | 179.2° |
| S1 | C6 | C7 | C8 | 177.2° | 165.7° |
| C6 | S1 | C12 | C4 | 0.3° | 0.1° |
| S1 | C6 | C5 | C4 | 0.8° | 0.4° |
| S1 | C6 | C7 | H7C1 | 62.8° | 74.2° |
| S1 | C6 | C7 | H7C2 | 57.7° | 44.1° |
| C6 | C5 | C11 | C4 | 179.5° | 178.7° |
| C6 | C5 | C11 | C9 | 17.2° | 17.1° |
| C5 | C6 | C7 | C8 | 2.5° | 16.0° |
| C6 | C5 | C4 | C12 | 1.0° | 0.3° |
| C6 | C5 | C4 | C3 | 178.5° | 179.6° |
| C5 | C6 | C7 | H7C1 | 117.5° | 104.0° |
| C5 | C6 | C7 | H7C2 | 121.9° | 137.7° |
| C6 | C5 | C11 | H111 | 102.8° | 104.0° |
| C6 | C5 | C11 | H112 | 136.1° | 139.1° |
| C5 | C11 | C9 | H111 | 120.0° | 120.2° |
| C5 | C11 | C9 | H112 | 118.9° | 122.2° |
| C5 | C11 | C9 | C10 | 160.0° | 168.7° |
| C5 | C11 | C9 | C8 | 39.3° | 45.3° |
| C11 | C5 | C6 | C7 | 0.6° | 2.3° |
| C11 | C5 | C4 | C12 | 179.5° | 179.1° |
| C11 | C5 | C4 | C3 | 2.0° | 0.8° |
| C5 | C11 | H111 | H112 | 118.9° | 118.6° |
| C5 | C11 | C9 | H9 | 75.8° | 73.5° |
| C11 | C9 | C10 | C8 | 127.1° | 123.4° |
| C11 | C9 | C10 | H9 | 117.3° | 118.5° |
| C11 | C9 | C8 | H9 | 116.6° | 119.1° |
| C11 | C9 | C8 | C7 | 44.3° | 61.1° |
| C9 | C11 | C5 | C4 | 163.3° | 164.2° |
| C9 | C11 | H111 | H112 | 118.9° | 119.0° |
| C11 | C9 | C10 | H101 | 96.9° | 50.6° |
| C11 | C9 | C10 | H102 | 143.1° | 69.5° |
| C11 | C9 | C10 | H103 | 23.1° | 170.5° |
| C11 | C9 | C8 | H8C1 | 75.7° | 177.2° |
| C11 | C9 | C8 | H8C2 | 161.3° | 60.1° |
| C10 | C9 | C8 | H9 | 124.0° | 117.8° |
| C10 | C9 | C8 | C7 | 163.6° | 175.8° |
| C10 | C9 | C11 | H111 | 40.1° | 48.4° |
| C10 | C9 | C11 | H112 | 81.0° | 69.1° |
| C9 | C10 | H101 | H102 | 120.0° | 121.3° |
| C9 | C10 | H101 | H103 | 120.0° | 121.3° |
| C9 | C10 | H102 | H103 | 120.0° | 121.3° |
| C10 | C9 | C8 | H8C1 | 43.6° | 54.1° |
| C10 | C9 | C8 | H8C2 | 79.4° | 63.0° |
| C9 | C8 | C7 | C6 | 23.6° | 44.5° |
| C9 | C8 | C7 | H8C1 | 120.0° | 122.4° |
| C9 | C8 | C7 | H8C2 | 117.0° | 121.1° |
| C9 | C8 | C7 | H7C1 | 96.4° | 75.3° |
| C9 | C8 | C7 | H7C2 | 143.0° | 167.1° |
| C8 | C9 | C11 | H111 | 80.6° | 74.9° |
| C8 | C9 | C11 | H112 | 158.2° | 167.6° |
| C8 | C9 | C10 | H101 | 136.0° | 72.8° |
| C8 | C9 | C10 | H102 | 16.0° | 167.2° |
| C8 | C9 | C10 | H103 | 104.0° | 47.2° |
| C9 | C8 | H8C1 | H8C2 | 117.3° | 118.6° |
| C6 | C7 | C8 | H7C1 | 120.0° | 119.8° |
| C6 | C7 | C8 | H7C2 | 119.4° | 122.6° |
| C7 | C6 | C5 | C4 | 178.9° | 178.8° |
| C6 | C7 | H7C1 | H7C2 | 119.5° | 120.4° |
| C6 | C7 | C8 | H8C1 | 96.4° | 166.9° |
| C6 | C7 | C8 | H8C2 | 140.6° | 76.6° |
| C8 | C7 | H7C1 | H7C2 | 119.5° | 118.7° |
| C7 | C8 | C9 | H9 | 72.4° | 58.0° |
| C7 | C8 | H8C1 | H8C2 | 117.3° | 118.1° |
| C12 | C4 | C5 | C3 | 177.5° | 179.9° |
| C12 | C4 | C3 | O2 | 118.7° | 90.5° |
| C12 | C4 | C3 | N1 | 61.6° | 90.2° |
| C4 | C12 | N2 | H2 | 74.2° | 0.0° |
| C5 | C4 | C3 | O2 | 64.1° | 89.3° |
| C5 | C4 | C3 | N1 | 115.5° | 89.9° |
| C4 | C5 | C11 | H111 | 76.7° | 74.6° |
| C4 | C5 | C11 | H112 | 44.4° | 42.2° |
| C4 | C3 | O2 | N1 | 179.7° | 179.2° |
| C4 | C3 | N1 | C2 | 165.0° | 179.3° |
| C4 | C3 | N1 | C18 | 13.2° | 0.8° |
| O2 | C3 | N1 | C2 | 15.4° | 0.1° |
| O2 | C3 | N1 | C18 | 166.4° | 180.0° |
| C3 | N1 | C2 | C18 | 178.3° | 179.9° |
| C3 | N1 | C2 | C1 | 95.9° | 90.1° |
| C3 | N1 | C18 | C19 | 110.4° | 90.0° |
| C3 | N1 | C2 | H2C1 | 144.1° | 31.2° |
| C3 | N1 | C2 | H2C2 | 24.8° | 148.5° |
| C3 | N1 | C18 | H181 | 129.6° | 31.3° |
| C3 | N1 | C18 | H182 | 9.4° | 148.5° |
| N1 | C2 | C1 | H2C1 | 120.0° | 119.6° |
| N1 | C2 | C1 | H2C2 | 120.7° | 119.7° |
| C2 | N1 | C18 | C19 | 71.3° | 89.9° |
| N1 | C2 | H2C1 | H2C2 | 120.7° | 116.6° |
| C2 | N1 | C18 | H181 | 48.7° | 148.8° |
| C2 | N1 | C18 | H182 | 168.9° | 31.5° |
| N1 | C2 | C1 | H1C1 | 78.4° | 61.3° |
| N1 | C2 | C1 | H1C2 | 41.6° | 60.2° |
| N1 | C2 | C1 | H1C3 | 161.6° | 179.4° |
| C1 | C2 | N1 | C18 | 82.4° | 90.0° |
| C1 | C2 | H2C1 | H2C2 | 120.7° | 121.8° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 122.5° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.3° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.3° |
| N1 | C18 | C19 | H181 | 120.0° | 119.6° |
| N1 | C18 | C19 | H182 | 119.8° | 119.7° |
| C18 | N1 | C2 | H2C1 | 37.6° | 148.8° |
| C18 | N1 | C2 | H2C2 | 156.9° | 31.5° |
| N1 | C18 | H181 | H182 | 119.8° | 116.5° |
| N1 | C18 | C19 | H191 | 146.7° | 61.4° |
| N1 | C18 | C19 | H192 | 93.3° | 60.2° |
| N1 | C18 | C19 | H193 | 26.6° | 179.4° |
| C19 | C18 | H181 | H182 | 119.8° | 121.9° |
| C18 | C19 | H191 | H192 | 120.0° | 122.5° |
| C18 | C19 | H191 | H193 | 120.0° | 120.3° |
| C18 | C19 | H192 | H193 | 120.0° | 120.3° |
| H17 | C17 | C16 | H16 | 2.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.9° | 0.1° |
| H7C1 | C7 | C8 | H8C1 | 143.6° | 47.1° |
| H7C1 | C7 | C8 | H8C2 | 20.6° | 163.6° |
| H7C2 | C7 | C8 | H8C1 | 23.0° | 70.5° |
| H7C2 | C7 | C8 | H8C2 | 100.0° | 46.0° |
| H111 | C11 | C9 | H9 | 164.2° | 166.3° |
| H112 | C11 | C9 | H9 | 43.1° | 48.8° |
| H9 | C9 | C10 | H101 | 20.4° | 169.1° |
| H9 | C9 | C10 | H102 | 99.6° | 49.1° |
| H9 | C9 | C10 | H103 | 140.4° | 71.0° |
| H9 | C9 | C8 | H8C1 | 167.6° | 63.7° |
| H9 | C9 | C8 | H8C2 | 44.6° | 179.2° |
| H101 | C10 | H102 | H103 | 120.0° | 117.4° |
| H2C1 | C2 | C1 | H1C1 | 161.6° | 179.0° |
| H2C1 | C2 | C1 | H1C2 | 78.4° | 59.4° |
| H2C1 | C2 | C1 | H1C3 | 41.6° | 59.8° |
| H2C2 | C2 | C1 | H1C1 | 42.4° | 58.4° |
| H2C2 | C2 | C1 | H1C2 | 162.3° | 179.9° |
| H2C2 | C2 | C1 | H1C3 | 77.7° | 60.8° |
| H181 | C18 | C19 | H191 | 26.7° | 179.0° |
| H181 | C18 | C19 | H192 | 146.7° | 59.4° |
| H181 | C18 | C19 | H193 | 93.4° | 59.8° |
| H182 | C18 | C19 | H191 | 93.6° | 58.3° |
| H182 | C18 | C19 | H192 | 26.5° | 179.9° |
| H182 | C18 | C19 | H193 | 146.4° | 60.9° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 117.1° |
| H191 | C19 | H192 | H193 | 120.0° | 117.1° |
