7JK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C4 | doub | 1.22Å | 1.25Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C26 | N21 | sing | 1.47Å | 1.45Å | |
| C4 | N21 | sing | 1.35Å | 1.40Å | |
| C4 | C1 | sing | 1.46Å | 1.49Å | |
| C25 | N24 | sing | 1.47Å | 1.46Å | |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C1 | S3 | sing | 1.76Å | 1.67Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
| S3 | C6 | sing | 1.76Å | 1.67Å | Aromatic |
| N24 | C27 | sing | 1.47Å | 1.45Å | |
| N24 | C23 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C2 | C5 | sing | 1.37Å | 1.44Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.46Å | |
| C5 | C8 | sing | 1.51Å | 1.47Å | |
| C9 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O11 | sing | 1.36Å | 1.38Å | |
| C13 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | C19 | sing | 1.47Å | 1.47Å | |
| C16 | N17 | sing | 1.36Å | 1.40Å | |
| O20 | C19 | doub | 1.22Å | 1.24Å | |
| C19 | N10 | sing | 1.35Å | 1.41Å | |
| N17 | C18 | doub | 1.30Å | 1.32Å | |
| N10 | C18 | sing | 1.36Å | 1.39Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| O11 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C4 | N21 | 121.2° | 120.0° |
| O7 | C4 | C1 | 121.5° | 120.0° |
| C25 | C26 | N21 | 115.3° | 108.5° |
| C26 | C25 | N24 | 113.0° | 109.3° |
| C25 | C26 | H6 | 108.0° | 109.7° |
| C25 | C26 | H7 | 108.0° | 109.6° |
| C26 | C25 | H17 | 108.6° | 109.5° |
| C26 | C25 | H18 | 108.6° | 109.5° |
| C26 | N21 | C4 | 121.2° | 120.9° |
| C26 | N21 | C22 | 113.0° | 118.2° |
| N21 | C26 | H6 | 108.0° | 109.7° |
| N21 | C26 | H7 | 108.0° | 109.6° |
| N21 | C4 | C1 | 117.3° | 120.0° |
| C4 | N21 | C22 | 114.1° | 120.9° |
| C4 | C1 | S3 | 125.5° | 125.2° |
| C4 | C1 | C2 | 124.3° | 125.2° |
| C25 | N24 | C27 | 113.7° | 111.0° |
| C25 | N24 | C23 | 112.0° | 111.3° |
| N24 | C25 | H17 | 108.6° | 109.5° |
| N24 | C25 | H18 | 108.6° | 109.6° |
| N21 | C22 | C23 | 115.2° | 108.5° |
| N21 | C22 | H4 | 108.0° | 109.6° |
| N21 | C22 | H5 | 108.0° | 109.8° |
| S3 | C1 | C2 | 110.2° | 109.7° |
| C1 | S3 | C6 | 95.9° | 91.1° |
| C1 | C2 | C5 | 112.2° | 114.7° |
| C1 | C2 | H8 | 123.9° | 122.7° |
| S3 | C6 | C5 | 110.3° | 109.7° |
| S3 | C6 | C9 | 120.0° | 125.1° |
| C27 | N24 | C23 | 111.9° | 111.0° |
| N24 | C27 | H19 | 109.5° | 109.5° |
| N24 | C27 | H20 | 109.4° | 109.5° |
| N24 | C27 | H21 | 109.5° | 109.5° |
| N24 | C23 | C22 | 112.1° | 109.3° |
| N24 | C23 | H14 | 108.8° | 109.5° |
| N24 | C23 | H15 | 108.8° | 109.5° |
| C23 | C22 | H4 | 108.0° | 109.7° |
| C23 | C22 | H5 | 108.0° | 109.6° |
| C22 | C23 | H14 | 108.8° | 109.5° |
| C22 | C23 | H15 | 108.8° | 109.5° |
| C2 | C5 | C6 | 111.3° | 114.8° |
| C2 | C5 | C8 | 121.4° | 122.6° |
| C5 | C2 | H8 | 123.9° | 122.6° |
| C5 | C6 | C9 | 129.6° | 125.2° |
| C6 | C5 | C8 | 127.4° | 122.6° |
| C6 | C9 | C12 | 119.8° | 119.9° |
| C6 | C9 | C14 | 121.0° | 119.9° |
| C5 | C8 | H1 | 109.5° | 109.5° |
| C5 | C8 | H2 | 109.5° | 109.4° |
| C5 | C8 | H3 | 109.5° | 109.5° |
| C12 | C9 | C14 | 119.1° | 120.3° |
| C9 | C12 | C13 | 121.3° | 120.6° |
| C9 | C12 | H11 | 119.4° | 119.7° |
| C9 | C14 | C15 | 119.4° | 119.6° |
| C9 | C14 | H12 | 120.3° | 120.2° |
| C12 | C13 | O11 | 116.5° | 120.1° |
| C12 | C13 | C16 | 120.1° | 119.8° |
| C13 | C12 | H11 | 119.4° | 119.7° |
| C14 | C15 | C16 | 122.5° | 120.2° |
| C14 | C15 | C19 | 118.4° | 121.8° |
| C15 | C14 | H12 | 120.3° | 120.2° |
| O11 | C13 | C16 | 123.3° | 120.1° |
| C13 | O11 | H10 | 109.5° | 114.0° |
| C13 | C16 | C15 | 117.5° | 119.5° |
| C13 | C16 | N17 | 121.3° | 121.4° |
| C16 | C15 | C19 | 119.0° | 117.9° |
| C15 | C16 | N17 | 121.2° | 119.0° |
| C15 | C19 | O20 | 123.3° | 121.3° |
| C15 | C19 | N10 | 116.2° | 117.4° |
| C16 | N17 | C18 | 117.8° | 121.7° |
| O20 | C19 | N10 | 120.5° | 121.3° |
| C19 | N10 | C18 | 119.8° | 120.6° |
| C19 | N10 | H9 | 120.1° | 119.7° |
| N17 | C18 | N10 | 125.9° | 123.3° |
| N17 | C18 | H13 | 117.0° | 118.4° |
| C18 | N10 | H9 | 120.1° | 119.7° |
| N10 | C18 | H13 | 117.0° | 118.3° |
| H1 | C8 | H2 | 109.4° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.6° |
| H6 | C26 | H7 | 109.5° | 109.8° |
| H14 | C23 | H15 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.4° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H19 | C27 | H21 | 109.5° | 109.4° |
| H20 | C27 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C4 | N21 | C26 | 38.4° | 3.8° |
| O7 | C4 | N21 | C1 | 178.6° | 179.8° |
| O7 | C4 | N21 | C22 | 178.9° | 176.2° |
| O7 | C4 | C1 | S3 | 45.0° | 136.7° |
| O7 | C4 | C1 | C2 | 135.8° | 43.2° |
| C25 | C26 | N21 | H6 | 120.8° | 119.8° |
| C25 | C26 | N21 | H7 | 120.9° | 119.7° |
| C25 | C26 | N21 | C4 | 176.0° | 128.8° |
| C26 | C25 | N24 | H17 | 120.5° | 119.9° |
| C26 | C25 | N24 | H18 | 120.5° | 120.0° |
| C25 | C26 | N21 | C22 | 43.1° | 51.2° |
| C26 | C25 | N24 | C27 | 179.5° | 172.7° |
| C26 | C25 | N24 | C23 | 51.3° | 63.1° |
| C25 | C26 | H6 | H7 | 117.4° | 120.5° |
| C26 | C25 | H17 | H18 | 118.4° | 120.0° |
| C26 | N21 | C4 | C22 | 140.5° | 180.0° |
| C26 | N21 | C4 | C1 | 140.1° | 176.5° |
| N21 | C26 | C25 | N24 | 46.9° | 53.8° |
| C26 | N21 | C22 | C23 | 45.2° | 51.2° |
| C26 | N21 | C22 | H4 | 75.6° | 68.6° |
| C26 | N21 | C22 | H5 | 166.1° | 171.0° |
| N21 | C26 | H6 | H7 | 117.4° | 120.5° |
| N21 | C26 | C25 | H17 | 73.7° | 66.1° |
| N21 | C26 | C25 | H18 | 167.4° | 173.8° |
| N21 | C4 | C1 | S3 | 133.5° | 43.0° |
| N21 | C4 | C1 | C2 | 45.6° | 137.0° |
| C4 | N21 | C22 | C23 | 171.0° | 128.8° |
| C4 | N21 | C22 | H4 | 68.1° | 111.4° |
| C4 | N21 | C22 | H5 | 50.1° | 9.0° |
| C4 | N21 | C26 | H6 | 63.1° | 9.1° |
| C4 | N21 | C26 | H7 | 55.2° | 111.5° |
| C1 | C4 | N21 | C22 | 0.3° | 3.5° |
| C4 | C1 | S3 | C2 | 179.2° | 180.0° |
| C4 | C1 | S3 | C6 | 179.7° | 180.0° |
| C4 | C1 | C2 | C5 | 179.4° | 179.9° |
| C4 | C1 | C2 | H8 | 0.6° | 0.1° |
| C25 | N24 | C27 | C23 | 128.2° | 124.4° |
| C25 | N24 | C23 | C22 | 53.0° | 63.1° |
| N24 | C25 | C26 | H6 | 74.0° | 173.5° |
| N24 | C25 | C26 | H7 | 167.7° | 65.9° |
| C25 | N24 | C23 | H14 | 67.4° | 176.9° |
| C25 | N24 | C23 | H15 | 173.5° | 56.8° |
| N24 | C25 | H17 | H18 | 118.4° | 120.1° |
| C25 | N24 | C27 | H19 | 180.0° | 64.4° |
| C25 | N24 | C27 | H20 | 60.0° | 55.7° |
| C25 | N24 | C27 | H21 | 60.0° | 175.7° |
| N21 | C22 | C23 | N24 | 50.8° | 53.8° |
| N21 | C22 | C23 | H4 | 120.8° | 119.7° |
| N21 | C22 | C23 | H5 | 120.8° | 119.8° |
| N21 | C22 | H4 | H5 | 117.3° | 120.5° |
| C22 | N21 | C26 | H6 | 77.7° | 170.9° |
| C22 | N21 | C26 | H7 | 164.0° | 68.5° |
| N21 | C22 | C23 | H14 | 69.6° | 173.8° |
| N21 | C22 | C23 | H15 | 171.2° | 66.1° |
| S3 | C1 | C2 | C5 | 0.2° | 0.1° |
| C1 | S3 | C6 | C5 | 0.6° | 0.2° |
| C1 | S3 | C6 | C9 | 178.7° | 179.8° |
| S3 | C1 | C2 | H8 | 179.8° | 179.9° |
| C2 | C1 | S3 | C6 | 0.4° | 0.0° |
| C1 | C2 | C5 | H8 | 180.0° | 180.0° |
| C1 | C2 | C5 | C6 | 0.3° | 0.2° |
| C1 | C2 | C5 | C8 | 179.9° | 179.9° |
| S3 | C6 | C5 | C2 | 0.6° | 0.3° |
| S3 | C6 | C5 | C9 | 177.9° | 180.0° |
| S3 | C6 | C5 | C8 | 179.6° | 179.9° |
| S3 | C6 | C9 | C12 | 40.0° | 47.3° |
| S3 | C6 | C9 | C14 | 142.7° | 132.7° |
| C27 | N24 | C23 | C22 | 177.8° | 172.7° |
| C27 | N24 | C23 | H14 | 61.7° | 52.7° |
| C27 | N24 | C23 | H15 | 57.4° | 67.3° |
| C27 | N24 | C25 | H17 | 58.9° | 67.4° |
| C27 | N24 | C25 | H18 | 60.0° | 52.7° |
| N24 | C27 | H19 | H20 | 120.0° | 120.1° |
| N24 | C27 | H19 | H21 | 120.0° | 120.0° |
| N24 | C27 | H20 | H21 | 120.0° | 120.0° |
| N24 | C23 | C22 | H14 | 120.4° | 120.0° |
| N24 | C23 | C22 | H15 | 120.4° | 120.0° |
| N24 | C23 | C22 | H4 | 70.0° | 65.9° |
| N24 | C23 | C22 | H5 | 171.6° | 173.7° |
| N24 | C23 | H14 | H15 | 118.8° | 120.1° |
| C23 | N24 | C25 | H17 | 69.2° | 56.8° |
| C23 | N24 | C25 | H18 | 171.8° | 176.9° |
| C23 | N24 | C27 | H19 | 51.8° | 60.0° |
| C23 | N24 | C27 | H20 | 68.2° | 180.0° |
| C23 | N24 | C27 | H21 | 171.8° | 59.9° |
| C23 | C22 | H4 | H5 | 117.4° | 120.4° |
| C22 | C23 | H14 | H15 | 118.8° | 120.1° |
| C2 | C5 | C6 | C8 | 179.8° | 179.7° |
| C2 | C5 | C6 | C9 | 178.5° | 179.7° |
| C2 | C5 | C8 | H1 | 90.1° | 86.6° |
| C2 | C5 | C8 | H2 | 149.9° | 33.3° |
| C2 | C5 | C8 | H3 | 29.9° | 153.3° |
| C5 | C6 | C9 | C12 | 137.7° | 132.7° |
| C5 | C6 | C9 | C14 | 39.6° | 47.2° |
| C6 | C5 | C8 | H1 | 90.1° | 93.0° |
| C6 | C5 | C8 | H2 | 29.9° | 147.0° |
| C6 | C5 | C8 | H3 | 149.9° | 27.0° |
| C6 | C5 | C2 | H8 | 179.8° | 179.8° |
| C9 | C6 | C5 | C8 | 1.7° | 0.0° |
| C6 | C9 | C12 | C14 | 177.3° | 179.9° |
| C6 | C9 | C12 | C13 | 178.4° | 180.0° |
| C6 | C9 | C14 | C15 | 179.0° | 179.7° |
| C6 | C9 | C12 | H11 | 1.6° | 0.0° |
| C6 | C9 | C14 | H12 | 1.0° | 0.1° |
| C5 | C8 | H1 | H2 | 120.0° | 119.9° |
| C5 | C8 | H1 | H3 | 120.0° | 120.0° |
| C5 | C8 | H2 | H3 | 120.0° | 120.0° |
| C8 | C5 | C2 | H8 | 0.1° | 0.1° |
| C9 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C9 | C14 | C15 | 1.6° | 0.2° |
| C9 | C12 | C13 | O11 | 179.7° | 180.0° |
| C9 | C12 | C13 | C16 | 0.1° | 0.3° |
| C12 | C9 | C14 | H12 | 178.3° | 180.0° |
| C14 | C9 | C12 | C13 | 1.1° | 0.0° |
| C9 | C14 | C15 | H12 | 180.0° | 179.8° |
| C9 | C14 | C15 | C16 | 1.3° | 0.2° |
| C9 | C14 | C15 | C19 | 179.9° | 179.8° |
| C14 | C9 | C12 | H11 | 178.9° | 180.0° |
| C12 | C13 | O11 | C16 | 179.8° | 179.7° |
| C12 | C13 | C16 | C15 | 0.3° | 0.3° |
| C12 | C13 | C16 | N17 | 179.0° | 179.8° |
| C12 | C13 | O11 | H10 | 180.0° | 89.7° |
| C14 | C15 | C16 | C13 | 0.3° | 0.0° |
| C14 | C15 | C16 | C19 | 178.6° | 180.0° |
| C14 | C15 | C16 | N17 | 178.4° | 180.0° |
| C14 | C15 | C19 | O20 | 1.9° | 0.1° |
| C14 | C15 | C19 | N10 | 176.0° | 180.0° |
| O11 | C13 | C16 | C15 | 179.9° | 180.0° |
| O11 | C13 | C16 | N17 | 1.2° | 0.0° |
| O11 | C13 | C12 | H11 | 0.3° | 0.0° |
| C13 | C16 | C15 | N17 | 178.7° | 180.0° |
| C13 | C16 | C15 | C19 | 178.9° | 180.0° |
| C13 | C16 | N17 | C18 | 175.8° | 180.0° |
| C16 | C13 | O11 | H10 | 0.2° | 90.0° |
| C16 | C13 | C12 | H11 | 179.9° | 179.7° |
| C16 | C15 | C19 | O20 | 179.5° | 180.0° |
| C16 | C15 | C19 | N10 | 2.7° | 0.0° |
| C15 | C16 | N17 | C18 | 2.8° | 0.0° |
| C16 | C15 | C14 | H12 | 178.7° | 180.0° |
| C19 | C15 | C16 | N17 | 0.2° | 0.0° |
| C15 | C19 | O20 | N10 | 177.8° | 179.9° |
| C15 | C19 | N10 | C18 | 2.2° | 0.0° |
| C15 | C19 | N10 | H9 | 177.8° | 180.0° |
| C19 | C15 | C14 | H12 | 0.1° | 0.1° |
| C16 | N17 | C18 | N10 | 3.5° | 0.1° |
| C16 | N17 | C18 | H13 | 176.5° | 180.0° |
| O20 | C19 | N10 | C18 | 179.9° | 179.9° |
| O20 | C19 | N10 | H9 | 0.1° | 0.1° |
| C19 | N10 | C18 | N17 | 0.9° | 0.0° |
| C19 | N10 | C18 | H9 | 180.0° | 180.0° |
| C19 | N10 | C18 | H13 | 179.1° | 180.0° |
| N17 | C18 | N10 | H13 | 180.0° | 180.0° |
| N17 | C18 | N10 | H9 | 179.0° | 180.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H4 | C22 | C23 | H14 | 169.5° | 54.1° |
| H4 | C22 | C23 | H15 | 50.4° | 174.2° |
| H5 | C22 | C23 | H14 | 51.2° | 66.3° |
| H5 | C22 | C23 | H15 | 67.9° | 53.7° |
| H6 | C26 | C25 | H17 | 165.5° | 53.6° |
| H6 | C26 | C25 | H18 | 46.6° | 66.4° |
| H7 | C26 | C25 | H17 | 47.2° | 174.2° |
| H7 | C26 | C25 | H18 | 71.7° | 54.1° |
| H9 | N10 | C18 | H13 | 1.0° | 0.0° |
| H19 | C27 | H20 | H21 | 120.0° | 119.9° |
