MKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S09 | doub | 1.42Å | 1.42Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | N06 | sing | 1.47Å | 1.47Å | |
| C04 | N03 | sing | 1.47Å | 1.47Å | |
| S09 | C12 | sing | 1.76Å | 1.74Å | |
| S09 | N06 | sing | 1.66Å | 1.65Å | |
| S09 | O11 | doub | 1.42Å | 1.43Å | |
| C12 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.47Å | 1.49Å | |
| C15 | N16 | sing | 1.39Å | 1.40Å | |
| C15 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| N03 | C02 | sing | 1.35Å | 1.40Å | |
| N03 | C08 | sing | 1.47Å | 1.48Å | |
| N16 | C17 | sing | 1.35Å | 1.38Å | |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.57Å | |
| C02 | C22 | sing | 1.48Å | 1.53Å | |
| C20 | O19 | sing | 1.36Å | 1.38Å | |
| C17 | O19 | sing | 1.34Å | 1.38Å | |
| C17 | O18 | doub | 1.22Å | 1.21Å | |
| C22 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.47Å | 1.47Å | Aromatic |
| C29 | C25 | doub | 1.41Å | 1.43Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | C27 | doub | 1.34Å | 1.38Å | Aromatic |
| C25 | N26 | sing | 1.37Å | 1.40Å | Aromatic |
| C27 | N26 | sing | 1.37Å | 1.42Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| N26 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S09 | C12 | 108.8° | 106.4° |
| O10 | S09 | N06 | 107.4° | 106.4° |
| O10 | S09 | O11 | 116.1° | 123.1° |
| C14 | C13 | C12 | 124.0° | 120.2° |
| C13 | C14 | C15 | 118.3° | 119.8° |
| C14 | C13 | H9 | 118.0° | 119.9° |
| C13 | C14 | H10 | 120.8° | 120.1° |
| C13 | C12 | S09 | 122.2° | 119.9° |
| C13 | C12 | C21 | 116.9° | 120.3° |
| C12 | C13 | H9 | 118.0° | 119.9° |
| C14 | C15 | N16 | 133.8° | 133.4° |
| C14 | C15 | C20 | 119.7° | 120.1° |
| C15 | C14 | H10 | 120.9° | 120.1° |
| C04 | C05 | N06 | 111.3° | 108.6° |
| C05 | C04 | N03 | 111.9° | 108.7° |
| C05 | C04 | H1 | 108.9° | 109.6° |
| C05 | C04 | H2 | 108.9° | 109.7° |
| C04 | C05 | H3 | 109.0° | 109.6° |
| C04 | C05 | H4 | 109.0° | 109.6° |
| C05 | N06 | S09 | 119.0° | 120.6° |
| C05 | N06 | C07 | 106.7° | 118.8° |
| N06 | C05 | H3 | 109.0° | 109.6° |
| N06 | C05 | H4 | 109.0° | 109.6° |
| C04 | N03 | C02 | 125.9° | 120.6° |
| C04 | N03 | C08 | 109.2° | 118.8° |
| N03 | C04 | H1 | 108.9° | 109.6° |
| N03 | C04 | H2 | 108.8° | 109.6° |
| C12 | S09 | N06 | 105.3° | 107.2° |
| C12 | S09 | O11 | 111.8° | 106.4° |
| S09 | C12 | C21 | 120.8° | 119.8° |
| N06 | S09 | O11 | 106.8° | 106.4° |
| S09 | N06 | C07 | 121.1° | 120.6° |
| C12 | C21 | C20 | 120.4° | 119.9° |
| C12 | C21 | H11 | 119.8° | 120.0° |
| N06 | C07 | C08 | 110.7° | 108.6° |
| N06 | C07 | H5 | 109.1° | 109.6° |
| N06 | C07 | H6 | 109.2° | 109.7° |
| N16 | C15 | C20 | 106.5° | 106.6° |
| C15 | N16 | C17 | 107.6° | 107.5° |
| C15 | N16 | H17 | 126.2° | 126.3° |
| C15 | C20 | C21 | 120.7° | 119.7° |
| C15 | C20 | O19 | 108.5° | 107.3° |
| O01 | C02 | N03 | 115.3° | 120.0° |
| O01 | C02 | C22 | 119.3° | 120.0° |
| C02 | N03 | C08 | 124.9° | 120.6° |
| N03 | C02 | C22 | 125.4° | 120.0° |
| N03 | C08 | C07 | 111.0° | 108.6° |
| N03 | C08 | H7 | 109.1° | 109.6° |
| N03 | C08 | H8 | 109.1° | 109.7° |
| N16 | C17 | O19 | 110.1° | 109.5° |
| N16 | C17 | O18 | 125.8° | 125.3° |
| C17 | N16 | H17 | 126.2° | 126.2° |
| C21 | C20 | O19 | 130.7° | 133.0° |
| C20 | C21 | H11 | 119.8° | 120.1° |
| C08 | C07 | H5 | 109.2° | 109.6° |
| C08 | C07 | H6 | 109.1° | 109.6° |
| C07 | C08 | H7 | 109.1° | 109.7° |
| C07 | C08 | H8 | 109.1° | 109.6° |
| C02 | C22 | C30 | 122.4° | 120.0° |
| C02 | C22 | C23 | 120.8° | 120.0° |
| C20 | O19 | C17 | 107.2° | 109.1° |
| O19 | C17 | O18 | 124.0° | 125.2° |
| C30 | C22 | C23 | 116.8° | 120.0° |
| C22 | C30 | C29 | 123.1° | 119.4° |
| C22 | C30 | H16 | 118.5° | 120.3° |
| C22 | C23 | C24 | 122.2° | 120.7° |
| C22 | C23 | H12 | 118.9° | 119.6° |
| C30 | C29 | C28 | 136.7° | 134.0° |
| C30 | C29 | C25 | 117.9° | 120.0° |
| C29 | C30 | H16 | 118.5° | 120.3° |
| C23 | C24 | C25 | 120.3° | 120.3° |
| C24 | C23 | H12 | 118.9° | 119.7° |
| C23 | C24 | H13 | 119.9° | 119.9° |
| C28 | C29 | C25 | 105.4° | 106.0° |
| C29 | C28 | C27 | 109.0° | 106.9° |
| C29 | C28 | H15 | 125.5° | 126.5° |
| C29 | C25 | C24 | 119.7° | 119.6° |
| C29 | C25 | N26 | 108.8° | 107.1° |
| C24 | C25 | N26 | 131.5° | 133.3° |
| C25 | C24 | H13 | 119.8° | 119.8° |
| C28 | C27 | N26 | 108.1° | 110.0° |
| C28 | C27 | H14 | 125.9° | 125.0° |
| C27 | C28 | H15 | 125.5° | 126.6° |
| C25 | N26 | C27 | 108.7° | 110.0° |
| C25 | N26 | H18 | 125.7° | 125.0° |
| N26 | C27 | H14 | 125.9° | 125.1° |
| C27 | N26 | H18 | 125.6° | 125.0° |
| H1 | C04 | H2 | 109.5° | 109.6° |
| H3 | C05 | H4 | 109.5° | 109.7° |
| H5 | C07 | H6 | 109.4° | 109.6° |
| H7 | C08 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S09 | C12 | C13 | 11.1° | 23.9° |
| O10 | S09 | N06 | C05 | 61.8° | 23.6° |
| O10 | S09 | C12 | N06 | 114.8° | 113.5° |
| O10 | S09 | C12 | O11 | 129.6° | 132.9° |
| O10 | S09 | N06 | O11 | 125.2° | 132.9° |
| O10 | S09 | C12 | C21 | 171.0° | 156.5° |
| O10 | S09 | N06 | C07 | 162.4° | 156.4° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | S09 | 178.8° | 179.7° |
| C14 | C13 | C12 | C21 | 0.8° | 0.1° |
| C13 | C14 | C15 | N16 | 179.4° | 180.0° |
| C13 | C14 | C15 | C20 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C13 | C12 | S09 | C21 | 177.9° | 179.7° |
| C13 | C12 | S09 | N06 | 103.7° | 89.7° |
| C13 | C12 | S09 | O11 | 140.7° | 156.8° |
| C13 | C12 | C21 | C20 | 0.4° | 0.1° |
| C12 | C13 | C14 | H10 | 179.4° | 179.9° |
| C13 | C12 | C21 | H11 | 179.7° | 180.0° |
| C14 | C15 | N16 | C20 | 179.4° | 180.0° |
| C14 | C15 | N16 | C17 | 179.8° | 179.9° |
| C14 | C15 | C20 | C21 | 0.5° | 0.0° |
| C14 | C15 | C20 | O19 | 179.7° | 180.0° |
| C15 | C14 | C13 | H9 | 179.4° | 180.0° |
| C14 | C15 | N16 | H17 | 0.2° | 0.0° |
| C04 | C05 | N06 | H3 | 120.2° | 119.7° |
| C04 | C05 | N06 | H4 | 120.3° | 119.8° |
| C05 | C04 | N03 | H1 | 120.4° | 119.7° |
| C05 | C04 | N03 | H2 | 120.3° | 119.9° |
| C04 | C05 | N06 | S09 | 157.5° | 124.8° |
| C04 | C05 | N06 | C07 | 61.0° | 55.2° |
| C05 | C04 | N03 | C02 | 122.4° | 124.7° |
| C05 | C04 | N03 | C08 | 55.8° | 55.2° |
| C05 | C04 | H1 | H2 | 118.9° | 120.5° |
| C04 | C05 | H3 | H4 | 119.2° | 120.4° |
| N06 | C05 | C04 | N03 | 61.1° | 49.4° |
| C05 | N06 | S09 | C12 | 54.1° | 90.0° |
| C05 | N06 | S09 | C07 | 135.8° | 180.0° |
| C05 | N06 | S09 | O11 | 173.1° | 156.5° |
| C05 | N06 | C07 | C08 | 59.6° | 55.3° |
| N06 | C05 | C04 | H1 | 178.6° | 169.2° |
| N06 | C05 | C04 | H2 | 59.3° | 70.4° |
| N06 | C05 | H3 | H4 | 119.2° | 120.4° |
| C05 | N06 | C07 | H5 | 179.8° | 64.5° |
| C05 | N06 | C07 | H6 | 60.6° | 175.0° |
| C04 | N03 | C02 | O01 | 0.6° | 174.2° |
| C04 | N03 | C02 | C08 | 177.9° | 180.0° |
| C04 | N03 | C08 | C07 | 54.2° | 55.3° |
| C04 | N03 | C02 | C22 | 179.4° | 5.6° |
| N03 | C04 | H1 | H2 | 118.9° | 120.3° |
| N03 | C04 | C05 | H3 | 178.7° | 169.2° |
| N03 | C04 | C05 | H4 | 59.2° | 70.3° |
| C04 | N03 | C08 | H7 | 174.5° | 64.6° |
| C04 | N03 | C08 | H8 | 66.0° | 175.1° |
| C12 | S09 | N06 | O11 | 119.0° | 113.6° |
| C12 | S09 | N06 | C07 | 81.8° | 90.0° |
| S09 | C12 | C21 | C20 | 178.4° | 179.7° |
| S09 | C12 | C13 | H9 | 1.2° | 0.3° |
| S09 | C12 | C21 | H11 | 1.7° | 0.3° |
| N06 | S09 | C12 | C21 | 74.2° | 90.0° |
| S09 | N06 | C07 | C08 | 159.9° | 124.7° |
| S09 | N06 | C05 | H3 | 37.3° | 5.0° |
| S09 | N06 | C05 | H4 | 82.2° | 115.5° |
| S09 | N06 | C07 | H5 | 39.7° | 115.5° |
| S09 | N06 | C07 | H6 | 79.9° | 4.9° |
| O11 | S09 | C12 | C21 | 41.4° | 23.6° |
| O11 | S09 | N06 | C07 | 37.2° | 23.5° |
| C12 | C21 | C20 | C15 | 0.3° | 0.0° |
| C12 | C21 | C20 | H11 | 180.0° | 180.0° |
| C12 | C21 | C20 | O19 | 179.2° | 179.9° |
| C21 | C12 | C13 | H9 | 179.2° | 180.0° |
| N06 | C07 | C08 | N03 | 58.1° | 49.5° |
| N06 | C07 | C08 | H5 | 120.2° | 119.7° |
| N06 | C07 | C08 | H6 | 120.2° | 119.9° |
| C07 | N06 | C05 | H3 | 178.7° | 175.0° |
| C07 | N06 | C05 | H4 | 59.3° | 64.5° |
| N06 | C07 | H5 | H6 | 119.4° | 120.5° |
| N06 | C07 | C08 | H7 | 178.3° | 70.4° |
| N06 | C07 | C08 | H8 | 62.1° | 169.4° |
| C15 | N16 | C17 | H17 | 180.0° | 179.9° |
| N16 | C15 | C20 | C21 | 180.0° | 180.0° |
| N16 | C15 | C20 | O19 | 0.8° | 0.0° |
| C15 | N16 | C17 | O19 | 0.4° | 0.0° |
| C15 | N16 | C17 | O18 | 179.8° | 179.9° |
| N16 | C15 | C14 | H10 | 0.6° | 0.0° |
| C20 | C15 | N16 | C17 | 0.8° | 0.0° |
| C15 | C20 | C21 | O19 | 178.9° | 180.0° |
| C15 | C20 | O19 | C17 | 0.6° | 0.0° |
| C20 | C15 | C14 | H10 | 179.9° | 180.0° |
| C15 | C20 | C21 | H11 | 179.7° | 180.0° |
| C20 | C15 | N16 | H17 | 179.2° | 179.9° |
| O01 | C02 | N03 | C22 | 178.8° | 179.8° |
| O01 | C02 | N03 | C08 | 178.5° | 5.8° |
| O01 | C02 | C22 | C30 | 126.5° | 42.3° |
| O01 | C02 | C22 | C23 | 51.9° | 137.5° |
| C02 | N03 | C08 | C07 | 124.0° | 124.7° |
| N03 | C02 | C22 | C30 | 52.3° | 137.5° |
| N03 | C02 | C22 | C23 | 129.3° | 42.7° |
| C02 | N03 | C04 | H1 | 2.1° | 5.0° |
| C02 | N03 | C04 | H2 | 117.2° | 115.3° |
| C02 | N03 | C08 | H7 | 3.8° | 115.5° |
| C02 | N03 | C08 | H8 | 115.7° | 4.9° |
| N03 | C08 | C07 | H7 | 120.2° | 119.8° |
| N03 | C08 | C07 | H8 | 120.2° | 119.9° |
| C08 | N03 | C02 | C22 | 2.6° | 174.4° |
| C08 | N03 | C04 | H1 | 176.1° | 175.0° |
| C08 | N03 | C04 | H2 | 64.6° | 64.7° |
| N03 | C08 | C07 | H5 | 178.3° | 70.3° |
| N03 | C08 | C07 | H6 | 62.1° | 169.3° |
| N03 | C08 | H7 | H8 | 119.3° | 120.5° |
| N16 | C17 | O19 | C20 | 0.1° | 0.0° |
| N16 | C17 | O19 | O18 | 179.8° | 179.9° |
| C21 | C20 | O19 | C17 | 179.6° | 179.9° |
| C08 | C07 | H5 | H6 | 119.4° | 120.4° |
| C07 | C08 | H7 | H8 | 119.3° | 120.3° |
| C02 | C22 | C30 | C23 | 178.4° | 179.8° |
| C02 | C22 | C30 | C29 | 179.4° | 179.8° |
| C02 | C22 | C23 | C24 | 179.6° | 180.0° |
| C02 | C22 | C23 | H12 | 0.4° | 0.0° |
| C02 | C22 | C30 | H16 | 0.6° | 0.0° |
| C20 | O19 | C17 | O18 | 179.7° | 179.9° |
| O19 | C20 | C21 | H11 | 0.8° | 0.0° |
| O19 | C17 | N16 | H17 | 179.6° | 179.9° |
| O18 | C17 | N16 | H17 | 0.2° | 0.2° |
| C22 | C30 | C29 | H16 | 180.0° | 179.8° |
| C30 | C22 | C23 | C24 | 1.1° | 0.3° |
| C22 | C30 | C29 | C28 | 179.6° | 179.9° |
| C22 | C30 | C29 | C25 | 0.6° | 0.4° |
| C30 | C22 | C23 | H12 | 178.9° | 179.7° |
| C23 | C22 | C30 | C29 | 0.9° | 0.5° |
| C22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.0° | 0.0° |
| C22 | C23 | C24 | H13 | 179.0° | 180.0° |
| C23 | C22 | C30 | H16 | 179.1° | 179.8° |
| C30 | C29 | C28 | C25 | 179.8° | 179.7° |
| C30 | C29 | C25 | C24 | 0.4° | 0.2° |
| C30 | C29 | C28 | C27 | 179.9° | 179.7° |
| C30 | C29 | C25 | N26 | 179.8° | 179.7° |
| C30 | C29 | C28 | H15 | 0.1° | 0.3° |
| C23 | C24 | C25 | C29 | 0.6° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 179.6° | 179.9° |
| C28 | C29 | C25 | C24 | 179.8° | 180.0° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C28 | C29 | C25 | N26 | 0.1° | 0.0° |
| C29 | C28 | C27 | N26 | 0.3° | 0.0° |
| C29 | C28 | C27 | H14 | 179.7° | 180.0° |
| C28 | C29 | C30 | H16 | 0.3° | 0.1° |
| C29 | C25 | C24 | N26 | 179.8° | 179.9° |
| C25 | C29 | C28 | C27 | 0.1° | 0.0° |
| C29 | C25 | N26 | C27 | 0.2° | 0.1° |
| C29 | C25 | C24 | H13 | 179.5° | 180.0° |
| C25 | C29 | C28 | H15 | 179.9° | 180.0° |
| C25 | C29 | C30 | H16 | 179.4° | 179.8° |
| C29 | C25 | N26 | H18 | 179.8° | 180.0° |
| C24 | C25 | N26 | C27 | 179.6° | 180.0° |
| C25 | C24 | C23 | H12 | 179.0° | 180.0° |
| C24 | C25 | N26 | H18 | 0.4° | 0.1° |
| C28 | C27 | N26 | C25 | 0.3° | 0.1° |
| C28 | C27 | N26 | H14 | 180.0° | 179.9° |
| C28 | C27 | N26 | H18 | 179.7° | 180.0° |
| C25 | N26 | C27 | H18 | 180.0° | 179.9° |
| N26 | C25 | C24 | H13 | 0.4° | 0.1° |
| C25 | N26 | C27 | H14 | 179.7° | 180.0° |
| N26 | C27 | C28 | H15 | 179.7° | 180.0° |
| H1 | C04 | C05 | H3 | 58.3° | 71.1° |
| H1 | C04 | C05 | H4 | 61.1° | 49.4° |
| H2 | C04 | C05 | H3 | 61.0° | 49.3° |
| H2 | C04 | C05 | H4 | 179.6° | 169.8° |
| H5 | C07 | C08 | H7 | 61.5° | 169.9° |
| H5 | C07 | C08 | H8 | 58.1° | 49.6° |
| H6 | C07 | C08 | H7 | 58.1° | 49.5° |
| H6 | C07 | C08 | H8 | 177.7° | 70.8° |
| H9 | C13 | C14 | H10 | 0.6° | 0.0° |
| H12 | C23 | C24 | H13 | 1.0° | 0.0° |
| H14 | C27 | C28 | H15 | 0.3° | 0.1° |
| H14 | C27 | N26 | H18 | 0.3° | 0.1° |
