0BK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O32 | S29 | doub | 1.42Å | 1.42Å | |
| S29 | C30 | sing | 1.81Å | 1.83Å | |
| S29 | O31 | doub | 1.42Å | 1.43Å | |
| S29 | C24 | sing | 1.81Å | 1.86Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.55Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C26 | sing | 1.50Å | 1.52Å | |
| C22 | C19 | sing | 1.53Å | 1.54Å | |
| F16 | C15 | sing | 1.35Å | 1.36Å | |
| C26 | N27 | sing | 1.37Å | 1.36Å | |
| C26 | N28 | doub | 1.28Å | 1.30Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.54Å | |
| C19 | N28 | sing | 1.46Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| F21 | C20 | sing | 1.40Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.42Å | |
| N11 | C9 | sing | 1.35Å | 1.35Å | |
| O10 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 1.35Å | |
| C3 | N8 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.31Å | Aromatic |
| O2 | C1 | sing | 1.43Å | 1.46Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N27 | H19 | sing | 0.97Å | 1.00Å | |
| N27 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O32 | S29 | C30 | 104.3° | 108.6° |
| O32 | S29 | O31 | 117.6° | 119.2° |
| O32 | S29 | C24 | 107.9° | 108.6° |
| C30 | S29 | O31 | 102.4° | 108.6° |
| C30 | S29 | C24 | 111.3° | 101.9° |
| S29 | C30 | H22 | 109.5° | 109.5° |
| S29 | C30 | H23 | 109.5° | 109.5° |
| S29 | C30 | H21 | 109.5° | 109.5° |
| O31 | S29 | C24 | 112.9° | 108.6° |
| S29 | C24 | C23 | 109.3° | 109.4° |
| S29 | C24 | C25 | 110.7° | 109.3° |
| S29 | C24 | C26 | 110.4° | 109.4° |
| C24 | C23 | C22 | 110.4° | 108.2° |
| C23 | C24 | C25 | 108.3° | 109.4° |
| C23 | C24 | C26 | 107.5° | 109.9° |
| C24 | C23 | H14 | 109.3° | 109.7° |
| C24 | C23 | H15 | 109.2° | 109.7° |
| C23 | C22 | C19 | 111.9° | 108.4° |
| C22 | C23 | H14 | 109.2° | 109.7° |
| C22 | C23 | H15 | 109.2° | 109.7° |
| C23 | C22 | H13 | 108.9° | 109.7° |
| C23 | C22 | H12 | 108.8° | 109.7° |
| C25 | C24 | C26 | 110.6° | 109.4° |
| C24 | C25 | H18 | 109.5° | 109.4° |
| C24 | C25 | H17 | 109.5° | 109.5° |
| C24 | C25 | H16 | 109.4° | 109.5° |
| C24 | C26 | N27 | 116.7° | 117.9° |
| C24 | C26 | N28 | 125.8° | 124.2° |
| C22 | C19 | C17 | 108.3° | 109.3° |
| C22 | C19 | N28 | 107.3° | 110.5° |
| C22 | C19 | C20 | 112.1° | 109.2° |
| C19 | C22 | H13 | 108.8° | 109.6° |
| C19 | C22 | H12 | 108.9° | 109.7° |
| F16 | C15 | C14 | 117.4° | 119.9° |
| F16 | C15 | C17 | 121.2° | 120.0° |
| N27 | C26 | N28 | 117.5° | 117.9° |
| C26 | N27 | H19 | 120.0° | 120.0° |
| C26 | N27 | H20 | 120.0° | 120.0° |
| C26 | N28 | C19 | 126.6° | 125.0° |
| C14 | C15 | C17 | 121.3° | 120.1° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C15 | C14 | H8 | 119.5° | 120.0° |
| C15 | C17 | C19 | 121.8° | 120.0° |
| C15 | C17 | C18 | 116.4° | 120.0° |
| C17 | C19 | N28 | 111.9° | 109.3° |
| C17 | C19 | C20 | 111.6° | 109.2° |
| C19 | C17 | C18 | 121.8° | 120.0° |
| N28 | C19 | C20 | 105.5° | 109.3° |
| C19 | C20 | F21 | 109.2° | 109.5° |
| C19 | C20 | H11 | 109.6° | 109.5° |
| C19 | C20 | H10 | 109.6° | 109.4° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H7 | 120.0° | 120.0° |
| C13 | C14 | H8 | 119.5° | 120.0° |
| C17 | C18 | C12 | 123.8° | 120.0° |
| C17 | C18 | H9 | 118.1° | 120.0° |
| F21 | C20 | H11 | 109.5° | 109.5° |
| F21 | C20 | H10 | 109.5° | 109.5° |
| C13 | C12 | C18 | 117.5° | 119.9° |
| C13 | C12 | N11 | 125.9° | 120.0° |
| C12 | C13 | H7 | 120.0° | 120.0° |
| C18 | C12 | N11 | 116.6° | 120.1° |
| C12 | C18 | H9 | 118.1° | 120.1° |
| C12 | N11 | C9 | 129.0° | 120.0° |
| C12 | N11 | H6 | 115.5° | 120.0° |
| N11 | C9 | O10 | 122.9° | 120.0° |
| N11 | C9 | C5 | 116.3° | 120.0° |
| C9 | N11 | H6 | 115.5° | 120.0° |
| O10 | C9 | C5 | 120.7° | 120.0° |
| C9 | C5 | C4 | 122.8° | 120.5° |
| C9 | C5 | N6 | 119.0° | 120.5° |
| C4 | C5 | N6 | 118.2° | 119.0° |
| C5 | C4 | C3 | 117.3° | 118.2° |
| C5 | C4 | H4 | 121.3° | 120.9° |
| C5 | N6 | C7 | 121.5° | 120.9° |
| C4 | C3 | O2 | 121.4° | 120.5° |
| C4 | C3 | N8 | 120.0° | 119.0° |
| C3 | C4 | H4 | 121.4° | 120.9° |
| N6 | C7 | N8 | 122.6° | 122.0° |
| N6 | C7 | H5 | 118.7° | 119.0° |
| O2 | C3 | N8 | 118.6° | 120.5° |
| C3 | O2 | C1 | 118.5° | 117.0° |
| C3 | N8 | C7 | 120.4° | 121.0° |
| N8 | C7 | H5 | 118.7° | 119.0° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.7° |
| H22 | C30 | H23 | 109.4° | 109.4° |
| H22 | C30 | H21 | 109.5° | 109.5° |
| H23 | C30 | H21 | 109.5° | 109.5° |
| H11 | C20 | H10 | 109.5° | 109.5° |
| H13 | C22 | H12 | 109.5° | 109.7° |
| H18 | C25 | H17 | 109.5° | 109.5° |
| H18 | C25 | H16 | 109.5° | 109.5° |
| H17 | C25 | H16 | 109.5° | 109.5° |
| H19 | N27 | H20 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O32 | S29 | C30 | O31 | 123.1° | 131.1° |
| O32 | S29 | C30 | C24 | 116.1° | 114.5° |
| O32 | S29 | O31 | C24 | 126.6° | 125.0° |
| O32 | S29 | C24 | C23 | 57.1° | 168.3° |
| O32 | S29 | C24 | C25 | 62.1° | 48.6° |
| O32 | S29 | C24 | C26 | 175.2° | 71.2° |
| O32 | S29 | C30 | H22 | 180.0° | 65.5° |
| O32 | S29 | C30 | H23 | 60.0° | 54.5° |
| O32 | S29 | C30 | H21 | 60.0° | 174.4° |
| C30 | S29 | O31 | C24 | 119.7° | 110.0° |
| C30 | S29 | C24 | C23 | 171.0° | 53.9° |
| C30 | S29 | C24 | C25 | 51.7° | 65.9° |
| C30 | S29 | C24 | C26 | 71.0° | 174.4° |
| S29 | C30 | H22 | H23 | 120.0° | 120.0° |
| S29 | C30 | H22 | H21 | 120.0° | 120.0° |
| S29 | C30 | H23 | H21 | 120.0° | 120.0° |
| O31 | S29 | C24 | C23 | 74.6° | 60.6° |
| O31 | S29 | C24 | C25 | 166.2° | 179.6° |
| O31 | S29 | C24 | C26 | 43.5° | 59.9° |
| O31 | S29 | C30 | H22 | 56.9° | 65.5° |
| O31 | S29 | C30 | H23 | 176.9° | 174.5° |
| O31 | S29 | C30 | H21 | 63.1° | 54.5° |
| S29 | C24 | C23 | C25 | 120.7° | 119.7° |
| S29 | C24 | C23 | C26 | 119.8° | 120.2° |
| S29 | C24 | C23 | C22 | 75.0° | 168.0° |
| S29 | C24 | C25 | C26 | 122.6° | 119.7° |
| S29 | C24 | C26 | N27 | 76.4° | 43.5° |
| S29 | C24 | C26 | N28 | 100.8° | 136.5° |
| S29 | C24 | C23 | H14 | 45.1° | 48.3° |
| S29 | C24 | C23 | H15 | 164.8° | 72.2° |
| C24 | S29 | C30 | H22 | 63.9° | 180.0° |
| C24 | S29 | C30 | H23 | 56.1° | 60.0° |
| C24 | S29 | C30 | H21 | 176.1° | 60.0° |
| S29 | C24 | C25 | H18 | 180.0° | 59.8° |
| S29 | C24 | C25 | H17 | 60.0° | 60.2° |
| S29 | C24 | C25 | H16 | 60.0° | 179.8° |
| C24 | C23 | C22 | H14 | 120.2° | 119.7° |
| C24 | C23 | C22 | H15 | 120.1° | 119.7° |
| C23 | C24 | C25 | C26 | 117.6° | 120.4° |
| C24 | C23 | C22 | C19 | 64.2° | 66.1° |
| C23 | C24 | C26 | N27 | 164.4° | 163.7° |
| C23 | C24 | C26 | N28 | 18.4° | 16.3° |
| C24 | C23 | H14 | H15 | 119.6° | 120.6° |
| C24 | C23 | C22 | H13 | 56.1° | 53.6° |
| C24 | C23 | C22 | H12 | 175.4° | 174.2° |
| C23 | C24 | C25 | H18 | 60.2° | 60.0° |
| C23 | C24 | C25 | H17 | 59.8° | 180.0° |
| C23 | C24 | C25 | H16 | 179.9° | 59.9° |
| C22 | C23 | C24 | C25 | 164.3° | 72.2° |
| C22 | C23 | C24 | C26 | 44.8° | 47.9° |
| C23 | C22 | C19 | H13 | 120.4° | 119.8° |
| C23 | C22 | C19 | H12 | 120.3° | 119.7° |
| C23 | C22 | C19 | C17 | 72.6° | 169.9° |
| C23 | C22 | C19 | N28 | 48.4° | 49.7° |
| C23 | C22 | C19 | C20 | 163.8° | 70.6° |
| C22 | C23 | H14 | H15 | 119.6° | 120.7° |
| C23 | C22 | H13 | H12 | 118.9° | 120.6° |
| C25 | C24 | C26 | N27 | 46.4° | 76.2° |
| C25 | C24 | C26 | N28 | 136.5° | 103.8° |
| C25 | C24 | C23 | H14 | 75.5° | 168.1° |
| C25 | C24 | C23 | H15 | 44.1° | 47.5° |
| C24 | C25 | H18 | H17 | 120.0° | 120.0° |
| C24 | C25 | H18 | H16 | 120.0° | 120.0° |
| C24 | C25 | H17 | H16 | 120.0° | 120.0° |
| C24 | C26 | N27 | N28 | 177.4° | 180.0° |
| C24 | C26 | N28 | C19 | 6.8° | 0.6° |
| C26 | C24 | C23 | H14 | 165.0° | 71.8° |
| C26 | C24 | C23 | H15 | 75.4° | 167.6° |
| C26 | C24 | C25 | H18 | 57.4° | 179.5° |
| C26 | C24 | C25 | H17 | 177.4° | 59.5° |
| C26 | C24 | C25 | H16 | 62.6° | 60.5° |
| C24 | C26 | N27 | H19 | 177.4° | 4.4° |
| C24 | C26 | N27 | H20 | 2.6° | 175.7° |
| C22 | C19 | N28 | C26 | 21.0° | 17.8° |
| C22 | C19 | C17 | C15 | 64.9° | 59.0° |
| C22 | C19 | C17 | N28 | 118.1° | 121.0° |
| C22 | C19 | C17 | C20 | 123.9° | 119.5° |
| C22 | C19 | N28 | C20 | 119.7° | 120.2° |
| C22 | C19 | C17 | C18 | 113.0° | 120.7° |
| C22 | C19 | C20 | F21 | 53.6° | 59.5° |
| C19 | C22 | C23 | H14 | 175.6° | 53.5° |
| C19 | C22 | C23 | H15 | 55.9° | 174.2° |
| C22 | C19 | C20 | H11 | 66.3° | 179.5° |
| C22 | C19 | C20 | H10 | 173.6° | 60.5° |
| C19 | C22 | H13 | H12 | 118.9° | 120.5° |
| F16 | C15 | C14 | C17 | 180.0° | 179.7° |
| F16 | C15 | C17 | C19 | 0.5° | 0.3° |
| F16 | C15 | C14 | C13 | 177.7° | 180.0° |
| F16 | C15 | C17 | C18 | 178.4° | 180.0° |
| F16 | C15 | C14 | H8 | 2.3° | 0.3° |
| N27 | C26 | N28 | C19 | 176.0° | 179.4° |
| C26 | N27 | H19 | H20 | 180.0° | 179.9° |
| C26 | N28 | C19 | C17 | 97.7° | 138.1° |
| C26 | N28 | C19 | C20 | 140.8° | 102.5° |
| N28 | C26 | N27 | H19 | 0.0° | 175.6° |
| N28 | C26 | N27 | H20 | 180.0° | 4.3° |
| C14 | C15 | C17 | C19 | 179.6° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C14 | C15 | C17 | C18 | 1.6° | 0.3° |
| C15 | C14 | C13 | C12 | 2.3° | 0.0° |
| C15 | C14 | C13 | H7 | 177.8° | 179.9° |
| C15 | C17 | C19 | C18 | 177.8° | 179.7° |
| C15 | C17 | C19 | N28 | 177.0° | 180.0° |
| C15 | C17 | C19 | C20 | 59.0° | 60.5° |
| C17 | C15 | C14 | C13 | 2.3° | 0.3° |
| C15 | C17 | C18 | C12 | 1.1° | 0.0° |
| C15 | C17 | C18 | H9 | 178.9° | 180.0° |
| C17 | C15 | C14 | H8 | 177.7° | 180.0° |
| C17 | C19 | N28 | C20 | 121.6° | 119.5° |
| C17 | C19 | C20 | F21 | 175.3° | 60.0° |
| C19 | C17 | C18 | C12 | 179.0° | 179.7° |
| C19 | C17 | C18 | H9 | 1.0° | 0.4° |
| C17 | C19 | C20 | H11 | 55.4° | 60.0° |
| C17 | C19 | C20 | H10 | 64.7° | 180.0° |
| C17 | C19 | C22 | H13 | 167.0° | 50.2° |
| C17 | C19 | C22 | H12 | 47.7° | 70.3° |
| N28 | C19 | C17 | C18 | 5.1° | 0.3° |
| N28 | C19 | C20 | F21 | 62.9° | 179.5° |
| N28 | C19 | C20 | H11 | 177.2° | 59.5° |
| N28 | C19 | C20 | H10 | 57.1° | 60.5° |
| N28 | C19 | C22 | H13 | 72.0° | 70.1° |
| N28 | C19 | C22 | H12 | 168.7° | 169.4° |
| C20 | C19 | C17 | C18 | 123.2° | 119.8° |
| C19 | C20 | F21 | H11 | 120.0° | 120.0° |
| C19 | C20 | F21 | H10 | 120.0° | 120.0° |
| C19 | C20 | H11 | H10 | 120.1° | 119.9° |
| C20 | C19 | C22 | H13 | 43.5° | 169.6° |
| C20 | C19 | C22 | H12 | 75.8° | 49.1° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C18 | 1.6° | 0.3° |
| C14 | C13 | C12 | N11 | 179.3° | 180.0° |
| C17 | C18 | C12 | C13 | 1.1° | 0.3° |
| C17 | C18 | C12 | H9 | 180.0° | 180.0° |
| C17 | C18 | C12 | N11 | 179.8° | 180.0° |
| F21 | C20 | H11 | H10 | 120.1° | 120.0° |
| C13 | C12 | C18 | N11 | 179.1° | 179.7° |
| C13 | C12 | N11 | C9 | 3.3° | 36.0° |
| C13 | C12 | C18 | H9 | 178.9° | 179.7° |
| C13 | C12 | N11 | H6 | 176.7° | 144.0° |
| C12 | C13 | C14 | H8 | 177.7° | 179.7° |
| C18 | C12 | N11 | C9 | 177.6° | 144.3° |
| C18 | C12 | N11 | H6 | 2.4° | 35.7° |
| C18 | C12 | C13 | H7 | 178.4° | 179.7° |
| C12 | N11 | C9 | H6 | 180.0° | 180.0° |
| C12 | N11 | C9 | O10 | 2.9° | 4.5° |
| C12 | N11 | C9 | C5 | 179.5° | 175.4° |
| N11 | C12 | C18 | H9 | 0.2° | 0.0° |
| N11 | C12 | C13 | H7 | 0.7° | 0.0° |
| N11 | C9 | O10 | C5 | 176.4° | 179.9° |
| N11 | C9 | C5 | C4 | 166.6° | 180.0° |
| N11 | C9 | C5 | N6 | 12.0° | 0.1° |
| O10 | C9 | C5 | C4 | 10.0° | 0.1° |
| O10 | C9 | C5 | N6 | 171.4° | 180.0° |
| O10 | C9 | N11 | H6 | 177.1° | 175.5° |
| C9 | C5 | C4 | N6 | 178.6° | 179.9° |
| C9 | C5 | C4 | C3 | 177.1° | 180.0° |
| C9 | C5 | N6 | C7 | 177.6° | 180.0° |
| C9 | C5 | C4 | H4 | 2.9° | 0.1° |
| C5 | C9 | N11 | H6 | 0.5° | 4.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | N6 | C7 | 1.0° | 0.0° |
| C5 | C4 | C3 | O2 | 178.3° | 180.0° |
| C5 | C4 | C3 | N8 | 1.4° | 0.2° |
| N6 | C5 | C4 | C3 | 1.5° | 0.1° |
| C5 | N6 | C7 | N8 | 0.5° | 0.3° |
| N6 | C5 | C4 | H4 | 178.5° | 180.0° |
| C5 | N6 | C7 | H5 | 179.5° | 179.7° |
| C4 | C3 | O2 | N8 | 179.8° | 179.8° |
| C4 | C3 | N8 | C7 | 0.9° | 0.5° |
| C4 | C3 | O2 | C1 | 179.0° | 179.8° |
| N6 | C7 | N8 | C3 | 0.4° | 0.6° |
| N6 | C7 | N8 | H5 | 180.0° | 179.4° |
| O2 | C3 | N8 | C7 | 178.9° | 179.7° |
| C3 | O2 | C1 | H2 | 180.0° | 180.0° |
| C3 | O2 | C1 | H1 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 1.7° | 0.1° |
| N8 | C3 | O2 | C1 | 1.2° | 0.0° |
| N8 | C3 | C4 | H4 | 178.6° | 179.7° |
| C3 | N8 | C7 | H5 | 179.6° | 180.0° |
| O2 | C1 | H2 | H1 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H14 | C23 | C22 | H13 | 64.0° | 173.3° |
| H14 | C23 | C22 | H12 | 55.2° | 66.2° |
| H15 | C23 | C22 | H13 | 176.3° | 66.1° |
| H15 | C23 | C22 | H12 | 64.5° | 54.5° |
| H22 | C30 | H23 | H21 | 120.0° | 120.0° |
| H7 | C13 | C14 | H8 | 2.3° | 0.3° |
| H18 | C25 | H17 | H16 | 120.0° | 120.0° |
