K01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C15 | doub | 1.22Å | 1.17Å | |
| C15 | C16 | sing | 1.46Å | 1.48Å | |
| C15 | N14 | sing | 1.35Å | 1.28Å | |
| C16 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.72Å | Aromatic |
| S17 | C18 | sing | 1.71Å | 1.73Å | Aromatic |
| C18 | C19 | doub | 1.34Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.37Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N14 | C13 | sing | 1.39Å | 1.37Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C13 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | S12 | sing | 1.70Å | 1.71Å | Aromatic |
| S12 | C7 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C6 | doub | 1.34Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.52Å | 1.50Å | |
| C6 | C5 | sing | 1.45Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.52Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.47Å | 1.52Å | |
| C4 | N3 | sing | 1.35Å | 1.30Å | |
| C4 | O22 | doub | 1.22Å | 1.14Å | |
| N3 | C23 | sing | 1.47Å | 1.44Å | |
| N3 | C2 | sing | 1.46Å | 1.31Å | |
| C2 | C1 | sing | 1.53Å | 1.72Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C15 | C16 | 127.2° | 120.0° |
| O21 | C15 | N14 | 115.5° | 120.0° |
| C16 | C15 | N14 | 116.8° | 120.0° |
| C15 | C16 | C20 | 133.3° | 125.4° |
| C15 | C16 | S17 | 112.2° | 125.5° |
| C15 | N14 | C13 | 130.9° | 120.0° |
| C15 | N14 | HN14 | 114.6° | 120.0° |
| C20 | C16 | S17 | 114.4° | 109.1° |
| C16 | C20 | C19 | 107.9° | 113.3° |
| C16 | C20 | H20 | 126.1° | 123.4° |
| C16 | S17 | C18 | 91.4° | 91.6° |
| S17 | C18 | C19 | 109.3° | 110.9° |
| S17 | C18 | H18 | 125.4° | 124.6° |
| C19 | C18 | H18 | 125.3° | 124.5° |
| C18 | C19 | C20 | 117.0° | 115.1° |
| C18 | C19 | H19 | 121.5° | 122.4° |
| C20 | C19 | H19 | 121.5° | 122.5° |
| C19 | C20 | H20 | 126.1° | 123.4° |
| C13 | N14 | HN14 | 114.6° | 120.1° |
| N14 | C13 | C5 | 123.9° | 124.6° |
| N14 | C13 | S12 | 122.1° | 124.7° |
| C5 | C13 | S12 | 113.4° | 110.7° |
| C13 | C5 | C6 | 111.7° | 113.4° |
| C13 | C5 | C4 | 129.7° | 123.3° |
| C13 | S12 | C7 | 90.4° | 92.7° |
| S12 | C7 | C6 | 112.2° | 110.8° |
| S12 | C7 | C8 | 119.5° | 124.9° |
| C6 | C7 | C8 | 128.3° | 124.3° |
| C7 | C6 | C5 | 112.3° | 112.4° |
| C7 | C6 | C11 | 121.2° | 123.5° |
| C7 | C8 | C9 | 102.6° | 108.8° |
| C7 | C8 | H81 | 111.8° | 109.6° |
| C7 | C8 | H82 | 113.3° | 109.6° |
| C5 | C6 | C11 | 126.5° | 124.1° |
| C6 | C5 | C4 | 118.1° | 123.3° |
| C6 | C11 | C10 | 110.4° | 108.8° |
| C6 | C11 | H111 | 109.1° | 109.6° |
| C6 | C11 | H112 | 108.9° | 109.6° |
| C10 | C11 | H111 | 109.2° | 109.6° |
| C10 | C11 | H112 | 109.0° | 109.6° |
| C11 | C10 | C9 | 118.8° | 109.2° |
| C11 | C10 | H101 | 106.5° | 109.5° |
| C11 | C10 | H102 | 104.3° | 109.6° |
| H111 | C11 | H112 | 110.2° | 109.7° |
| C9 | C10 | H101 | 106.5° | 109.5° |
| C9 | C10 | H102 | 104.3° | 109.5° |
| C10 | C9 | C8 | 113.1° | 109.0° |
| C10 | C9 | H91 | 108.3° | 109.5° |
| C10 | C9 | H92 | 107.4° | 109.5° |
| H101 | C10 | H102 | 117.1° | 109.6° |
| C8 | C9 | H91 | 108.3° | 109.5° |
| C8 | C9 | H92 | 107.4° | 109.6° |
| C9 | C8 | H81 | 111.8° | 109.6° |
| C9 | C8 | H82 | 113.3° | 109.6° |
| H91 | C9 | H92 | 112.3° | 109.7° |
| H81 | C8 | H82 | 104.3° | 109.7° |
| C5 | C4 | N3 | 137.9° | 120.0° |
| C5 | C4 | O22 | 122.8° | 120.0° |
| N3 | C4 | O22 | 97.4° | 120.0° |
| C4 | N3 | C23 | 151.9° | 120.0° |
| C4 | N3 | C2 | 93.8° | 120.0° |
| C23 | N3 | C2 | 113.3° | 120.0° |
| N3 | C23 | C24 | 101.3° | 109.5° |
| N3 | C23 | H231 | 112.3° | 109.4° |
| N3 | C23 | H232 | 114.0° | 109.4° |
| N3 | C2 | C1 | 94.2° | 109.5° |
| N3 | C2 | H21 | 114.9° | 109.5° |
| N3 | C2 | H22 | 117.9° | 109.5° |
| C1 | C2 | H21 | 114.9° | 109.5° |
| C1 | C2 | H22 | 117.9° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| H21 | C2 | H22 | 98.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C24 | C23 | H231 | 112.3° | 109.5° |
| C24 | C23 | H232 | 114.0° | 109.5° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H242 | 109.4° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| H231 | C23 | H232 | 103.4° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C15 | C16 | N14 | 171.6° | 179.7° |
| O21 | C15 | C16 | C20 | 180.0° | 0.1° |
| O21 | C15 | C16 | S17 | 0.6° | 179.7° |
| O21 | C15 | N14 | C13 | 8.3° | 0.0° |
| O21 | C15 | N14 | HN14 | 171.6° | 180.0° |
| C15 | C16 | C20 | S17 | 179.3° | 179.7° |
| C15 | C16 | S17 | C18 | 178.6° | 180.0° |
| C15 | C16 | C20 | C19 | 178.1° | 179.8° |
| C15 | C16 | C20 | H20 | 1.9° | 0.1° |
| C16 | C15 | N14 | C13 | 179.1° | 179.7° |
| C16 | C15 | N14 | HN14 | 1.0° | 0.4° |
| N14 | C15 | C16 | C20 | 8.4° | 179.7° |
| N14 | C15 | C16 | S17 | 172.2° | 0.7° |
| C15 | N14 | C13 | HN14 | 180.0° | 179.9° |
| C15 | N14 | C13 | C5 | 129.3° | 180.0° |
| C15 | N14 | C13 | S12 | 59.8° | 0.3° |
| C20 | C16 | S17 | C18 | 0.9° | 0.3° |
| C16 | C20 | C19 | C18 | 1.1° | 0.6° |
| C16 | C20 | C19 | H20 | 180.0° | 179.7° |
| C16 | C20 | C19 | H19 | 178.9° | 179.8° |
| C16 | S17 | C18 | C19 | 0.2° | 0.0° |
| C16 | S17 | C18 | H18 | 179.8° | 179.9° |
| S17 | C16 | C20 | C19 | 1.2° | 0.5° |
| S17 | C16 | C20 | H20 | 178.7° | 179.8° |
| S17 | C18 | C19 | H18 | 180.0° | 179.9° |
| S17 | C18 | C19 | C20 | 0.5° | 0.3° |
| S17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 178.9° | 179.7° |
| H18 | C18 | C19 | C20 | 179.5° | 179.8° |
| H18 | C18 | C19 | H19 | 0.5° | 0.1° |
| H19 | C19 | C20 | H20 | 1.1° | 0.1° |
| N14 | C13 | C5 | S12 | 171.7° | 179.8° |
| N14 | C13 | S12 | C7 | 174.0° | 180.0° |
| N14 | C13 | C5 | C6 | 173.7° | 179.8° |
| N14 | C13 | C5 | C4 | 1.7° | 0.1° |
| HN14 | N14 | C13 | C5 | 50.7° | 0.1° |
| HN14 | N14 | C13 | S12 | 120.2° | 179.7° |
| C5 | C13 | S12 | C7 | 2.2° | 0.2° |
| C13 | C5 | C6 | C7 | 0.6° | 0.5° |
| C13 | C5 | C6 | C4 | 173.0° | 179.9° |
| C13 | C5 | C6 | C11 | 179.6° | 179.8° |
| C13 | C5 | C4 | N3 | 29.6° | 90.0° |
| C13 | C5 | C4 | O22 | 170.3° | 90.0° |
| C13 | S12 | C7 | C6 | 1.8° | 0.0° |
| C13 | S12 | C7 | C8 | 177.6° | 179.9° |
| S12 | C13 | C5 | C6 | 2.0° | 0.4° |
| S12 | C13 | C5 | C4 | 170.0° | 179.7° |
| S12 | C7 | C6 | C8 | 179.4° | 179.9° |
| S12 | C7 | C6 | C5 | 1.0° | 0.3° |
| S12 | C7 | C6 | C11 | 178.0° | 180.0° |
| S12 | C7 | C8 | C9 | 144.9° | 163.4° |
| S12 | C7 | C8 | H81 | 24.9° | 76.8° |
| S12 | C7 | C8 | H82 | 92.6° | 43.7° |
| C7 | C6 | C5 | C11 | 179.0° | 179.8° |
| C7 | C6 | C11 | C10 | 17.6° | 17.2° |
| C7 | C6 | C11 | H111 | 102.4° | 102.6° |
| C7 | C6 | C11 | H112 | 137.2° | 137.0° |
| C6 | C7 | C8 | C9 | 34.4° | 16.7° |
| C6 | C7 | C8 | H81 | 154.4° | 103.1° |
| C6 | C7 | C8 | H82 | 88.1° | 136.4° |
| C7 | C6 | C5 | C4 | 172.4° | 179.7° |
| C8 | C7 | C6 | C5 | 178.3° | 179.8° |
| C8 | C7 | C6 | C11 | 2.6° | 0.0° |
| C7 | C8 | C9 | C10 | 55.0° | 50.0° |
| C7 | C8 | C9 | H81 | 120.0° | 119.8° |
| C7 | C8 | C9 | H82 | 122.5° | 119.8° |
| C7 | C8 | C9 | H91 | 175.0° | 69.9° |
| C7 | C8 | C9 | H92 | 63.4° | 169.8° |
| C7 | C8 | H81 | H82 | 122.8° | 120.3° |
| C5 | C6 | C11 | C10 | 163.5° | 163.1° |
| C5 | C6 | C11 | H111 | 76.5° | 77.2° |
| C5 | C6 | C11 | H112 | 43.9° | 43.2° |
| C6 | C5 | C4 | N3 | 158.9° | 90.2° |
| C6 | C5 | C4 | O22 | 1.2° | 89.8° |
| C6 | C11 | C10 | H111 | 120.0° | 119.8° |
| C6 | C11 | C10 | H112 | 119.6° | 119.8° |
| C6 | C11 | H111 | H112 | 119.6° | 120.3° |
| C6 | C11 | C10 | C9 | 7.1° | 50.7° |
| C6 | C11 | C10 | H101 | 112.9° | 170.5° |
| C6 | C11 | C10 | H102 | 122.6° | 69.3° |
| C11 | C6 | C5 | C4 | 6.6° | 0.1° |
| C10 | C11 | H111 | H112 | 119.6° | 120.4° |
| C11 | C10 | C9 | H101 | 120.0° | 119.9° |
| C11 | C10 | C9 | H102 | 115.6° | 120.0° |
| C11 | C10 | H101 | H102 | 116.2° | 120.2° |
| C11 | C10 | C9 | C8 | 46.5° | 70.4° |
| C11 | C10 | C9 | H91 | 166.5° | 49.5° |
| C11 | C10 | C9 | H92 | 71.9° | 169.8° |
| H111 | C11 | C10 | C9 | 127.1° | 69.1° |
| H111 | C11 | C10 | H101 | 7.1° | 50.8° |
| H111 | C11 | C10 | H102 | 117.4° | 171.0° |
| H112 | C11 | C10 | C9 | 112.5° | 170.5° |
| H112 | C11 | C10 | H101 | 127.5° | 69.6° |
| H112 | C11 | C10 | H102 | 3.0° | 50.6° |
| C9 | C10 | H101 | H102 | 116.2° | 120.1° |
| C10 | C9 | C8 | H91 | 120.0° | 119.9° |
| C10 | C9 | C8 | H92 | 118.4° | 119.8° |
| C10 | C9 | H91 | H92 | 118.5° | 120.2° |
| C10 | C9 | C8 | H81 | 175.0° | 69.8° |
| C10 | C9 | C8 | H82 | 67.5° | 169.8° |
| H101 | C10 | C9 | C8 | 73.5° | 169.8° |
| H101 | C10 | C9 | H91 | 46.5° | 70.4° |
| H101 | C10 | C9 | H92 | 168.1° | 49.9° |
| H102 | C10 | C9 | C8 | 162.0° | 49.6° |
| H102 | C10 | C9 | H91 | 78.0° | 169.5° |
| H102 | C10 | C9 | H92 | 43.6° | 70.2° |
| C8 | C9 | H91 | H92 | 118.5° | 120.3° |
| C9 | C8 | H81 | H82 | 122.8° | 120.4° |
| H91 | C9 | C8 | H81 | 65.0° | 170.4° |
| H91 | C9 | C8 | H82 | 52.5° | 49.9° |
| H92 | C9 | C8 | H81 | 56.5° | 50.0° |
| H92 | C9 | C8 | H82 | 174.1° | 70.4° |
| C5 | C4 | N3 | O22 | 163.2° | 180.0° |
| C5 | C4 | N3 | C23 | 170.0° | 0.0° |
| C5 | C4 | N3 | C2 | 4.3° | 180.0° |
| C4 | N3 | C23 | C2 | 164.5° | 180.0° |
| C4 | N3 | C2 | C1 | 92.8° | 90.0° |
| C4 | N3 | C2 | H21 | 147.2° | 150.0° |
| C4 | N3 | C2 | H22 | 31.9° | 30.0° |
| C4 | N3 | C23 | C24 | 118.1° | 90.0° |
| C4 | N3 | C23 | H231 | 121.9° | 150.0° |
| C4 | N3 | C23 | H232 | 4.7° | 30.0° |
| O22 | C4 | N3 | C23 | 26.8° | 180.0° |
| O22 | C4 | N3 | C2 | 167.5° | 0.0° |
| C23 | N3 | C2 | C1 | 94.5° | 90.0° |
| C23 | N3 | C2 | H21 | 25.5° | 30.0° |
| C23 | N3 | C2 | H22 | 140.8° | 150.0° |
| N3 | C23 | C24 | H231 | 120.0° | 120.0° |
| N3 | C23 | C24 | H232 | 122.9° | 119.9° |
| N3 | C23 | H231 | H232 | 123.3° | 120.0° |
| N3 | C23 | C24 | H241 | 14.5° | 60.0° |
| N3 | C23 | C24 | H242 | 134.5° | 60.1° |
| N3 | C23 | C24 | H243 | 105.5° | 180.0° |
| N3 | C2 | C1 | H21 | 120.0° | 120.0° |
| N3 | C2 | C1 | H22 | 124.7° | 120.0° |
| N3 | C2 | H21 | H22 | 126.1° | 120.0° |
| N3 | C2 | C1 | H11 | 47.0° | 60.0° |
| N3 | C2 | C1 | H12 | 167.0° | 180.0° |
| N3 | C2 | C1 | H13 | 73.0° | 60.0° |
| C2 | N3 | C23 | C24 | 46.3° | 90.0° |
| C2 | N3 | C23 | H231 | 73.7° | 30.0° |
| C2 | N3 | C23 | H232 | 169.2° | 150.0° |
| C1 | C2 | H21 | H22 | 126.1° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 119.9° |
| C2 | C1 | H11 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| H21 | C2 | C1 | H11 | 73.0° | 60.0° |
| H21 | C2 | C1 | H12 | 46.9° | 60.0° |
| H21 | C2 | C1 | H13 | 167.0° | 180.0° |
| H22 | C2 | C1 | H11 | 171.7° | 179.9° |
| H22 | C2 | C1 | H12 | 68.3° | 60.0° |
| H22 | C2 | C1 | H13 | 51.7° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| C24 | C23 | H231 | H232 | 123.3° | 120.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 119.9° |
| H231 | C23 | C24 | H241 | 105.5° | 180.0° |
| H231 | C23 | C24 | H242 | 14.5° | 60.0° |
| H231 | C23 | C24 | H243 | 134.5° | 60.0° |
| H232 | C23 | C24 | H241 | 137.3° | 59.9° |
| H232 | C23 | C24 | H242 | 102.7° | 180.0° |
| H232 | C23 | C24 | H243 | 17.3° | 60.1° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
