6MB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C06 | doub | 1.22Å | 1.34Å | |
| O02 | S01 | doub | 1.42Å | 1.60Å | |
| N04 | C06 | sing | 1.35Å | 1.34Å | |
| N04 | C07 | sing | 1.36Å | 1.41Å | |
| O03 | S01 | doub | 1.42Å | 1.63Å | |
| C06 | C01 | sing | 1.47Å | 1.43Å | |
| N05 | C07 | sing | 1.37Å | 1.37Å | |
| S01 | C11 | sing | 1.76Å | 1.76Å | |
| S01 | N07 | sing | 1.66Å | 1.73Å | |
| C07 | N03 | doub | 1.31Å | 1.37Å | |
| C01 | N02 | doub | 1.33Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N07 | C14 | sing | 1.38Å | 1.39Å | |
| N02 | C04 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.38Å | |
| C02 | N01 | doub | 1.33Å | 1.40Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.39Å | 1.44Å | Aromatic |
| C08 | N06 | sing | 1.40Å | 1.41Å | |
| C14 | O04 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C05 | N06 | sing | 1.47Å | 1.45Å | |
| O04 | N08 | sing | 1.21Å | 1.34Å | Aromatic |
| N01 | C03 | sing | 1.32Å | 1.31Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.46Å | |
| C15 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| N08 | C16 | doub | 1.30Å | 1.35Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.48Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| N04 | H4 | sing | 0.97Å | 1.00Å | |
| N05 | H5 | sing | 0.97Å | 1.00Å | |
| N05 | H6 | sing | 0.97Å | 1.00Å | |
| N06 | H7 | sing | 0.97Å | 1.00Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N07 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C06 | N04 | 116.8° | 121.3° |
| O01 | C06 | C01 | 118.5° | 121.2° |
| O02 | S01 | O03 | 94.2° | 123.1° |
| O02 | S01 | C11 | 110.8° | 106.4° |
| O02 | S01 | N07 | 113.4° | 106.4° |
| C06 | N04 | C07 | 115.9° | 120.4° |
| N04 | C06 | C01 | 124.7° | 117.5° |
| C06 | N04 | H4 | 122.0° | 119.8° |
| N04 | C07 | N05 | 115.7° | 118.4° |
| N04 | C07 | N03 | 126.1° | 123.2° |
| C07 | N04 | H4 | 122.0° | 119.8° |
| O03 | S01 | C11 | 102.5° | 106.4° |
| O03 | S01 | N07 | 102.6° | 106.4° |
| C06 | C01 | N02 | 122.7° | 121.8° |
| C06 | C01 | C02 | 113.4° | 118.0° |
| N05 | C07 | N03 | 118.2° | 118.4° |
| C07 | N05 | H5 | 120.0° | 120.0° |
| C07 | N05 | H6 | 120.0° | 120.0° |
| C11 | S01 | N07 | 126.5° | 107.2° |
| S01 | C11 | C12 | 119.5° | 119.9° |
| S01 | C11 | C10 | 124.0° | 119.9° |
| S01 | N07 | C14 | 127.9° | 120.0° |
| S01 | N07 | H12 | 104.7° | 120.0° |
| C07 | N03 | C02 | 114.2° | 121.8° |
| N02 | C01 | C02 | 123.8° | 120.2° |
| C01 | N02 | C04 | 116.8° | 119.6° |
| C01 | C02 | N03 | 125.6° | 119.1° |
| C01 | C02 | N01 | 118.1° | 119.3° |
| C12 | C11 | C10 | 116.5° | 120.2° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C11 | C12 | H10 | 118.9° | 120.0° |
| C11 | C10 | C09 | 122.6° | 120.0° |
| C11 | C10 | H9 | 118.7° | 120.0° |
| N07 | C14 | O04 | 116.7° | 126.9° |
| N07 | C14 | C15 | 134.8° | 126.9° |
| C14 | N07 | H12 | 104.7° | 120.0° |
| N02 | C04 | C05 | 121.1° | 119.7° |
| N02 | C04 | C03 | 119.7° | 120.5° |
| C12 | C13 | C08 | 121.2° | 120.0° |
| C13 | C12 | H10 | 119.0° | 120.0° |
| C12 | C13 | H11 | 119.4° | 120.0° |
| C10 | C09 | C08 | 121.2° | 120.0° |
| C10 | C09 | H8 | 119.4° | 120.0° |
| C09 | C10 | H9 | 118.7° | 120.0° |
| N03 | C02 | N01 | 116.3° | 121.5° |
| C02 | N01 | C03 | 116.8° | 119.6° |
| C13 | C08 | C09 | 116.3° | 119.8° |
| C13 | C08 | N06 | 120.8° | 120.1° |
| C08 | C13 | H11 | 119.4° | 120.1° |
| C09 | C08 | N06 | 122.9° | 120.1° |
| C08 | C09 | H8 | 119.4° | 120.1° |
| C05 | C04 | C03 | 119.2° | 119.7° |
| C04 | C05 | N06 | 115.9° | 109.5° |
| C04 | C05 | H2 | 107.8° | 109.5° |
| C04 | C05 | H3 | 107.8° | 109.4° |
| C04 | C03 | N01 | 124.8° | 120.7° |
| C04 | C03 | H1 | 117.6° | 119.7° |
| C08 | N06 | C05 | 125.4° | 120.0° |
| C08 | N06 | H7 | 105.4° | 120.1° |
| O04 | C14 | C15 | 108.4° | 106.2° |
| C14 | O04 | N08 | 109.8° | 111.4° |
| C14 | C15 | C17 | 128.1° | 128.0° |
| C14 | C15 | C16 | 103.8° | 104.0° |
| N06 | C05 | H2 | 107.9° | 109.5° |
| N06 | C05 | H3 | 107.8° | 109.5° |
| C05 | N06 | H7 | 105.4° | 119.9° |
| O04 | N08 | C16 | 108.5° | 111.9° |
| N01 | C03 | H1 | 117.6° | 119.6° |
| C17 | C15 | C16 | 128.1° | 128.0° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| C15 | C17 | H14 | 109.5° | 109.4° |
| C15 | C17 | H15 | 109.5° | 109.5° |
| C15 | C16 | N08 | 109.4° | 106.5° |
| C15 | C16 | C18 | 128.5° | 126.7° |
| N08 | C16 | C18 | 122.1° | 126.8° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| H2 | C05 | H3 | 109.4° | 109.4° |
| H5 | N05 | H6 | 120.0° | 119.9° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C06 | N04 | C01 | 180.0° | 179.9° |
| O01 | C06 | N04 | C07 | 180.0° | 179.9° |
| O01 | C06 | C01 | N02 | 0.0° | 0.1° |
| O01 | C06 | C01 | C02 | 180.0° | 179.7° |
| O01 | C06 | N04 | H4 | 0.0° | 0.0° |
| O02 | S01 | O03 | C11 | 112.4° | 123.0° |
| O02 | S01 | O03 | N07 | 115.2° | 122.9° |
| O02 | S01 | C11 | N07 | 144.2° | 113.6° |
| O02 | S01 | C11 | C12 | 48.4° | 156.4° |
| O02 | S01 | C11 | C10 | 134.1° | 23.8° |
| O02 | S01 | N07 | C14 | 154.2° | 48.6° |
| O02 | S01 | N07 | H12 | 31.7° | 131.5° |
| C06 | N04 | C07 | H4 | 180.0° | 179.9° |
| C06 | N04 | C07 | N05 | 180.0° | 180.0° |
| C06 | N04 | C07 | N03 | 0.1° | 0.3° |
| N04 | C06 | C01 | N02 | 180.0° | 180.0° |
| N04 | C06 | C01 | C02 | 0.0° | 0.2° |
| C07 | N04 | C06 | C01 | 0.0° | 0.0° |
| N04 | C07 | N05 | N03 | 179.9° | 179.8° |
| N04 | C07 | N03 | C02 | 0.1° | 0.3° |
| N04 | C07 | N05 | H5 | 179.9° | 0.0° |
| N04 | C07 | N05 | H6 | 0.1° | 180.0° |
| O03 | S01 | C11 | N07 | 116.3° | 113.6° |
| O03 | S01 | C11 | C12 | 147.9° | 23.5° |
| O03 | S01 | C11 | C10 | 34.6° | 156.7° |
| O03 | S01 | N07 | C14 | 105.5° | 178.5° |
| O03 | S01 | N07 | H12 | 132.0° | 1.3° |
| C06 | C01 | N02 | C02 | 180.0° | 179.8° |
| C06 | C01 | N02 | C04 | 179.8° | 179.7° |
| C06 | C01 | C02 | N03 | 0.0° | 0.2° |
| C06 | C01 | C02 | N01 | 179.9° | 179.7° |
| C01 | C06 | N04 | H4 | 180.0° | 179.9° |
| N05 | C07 | N03 | C02 | 180.0° | 179.9° |
| N05 | C07 | N04 | H4 | 0.0° | 0.1° |
| C07 | N05 | H5 | H6 | 180.0° | 180.0° |
| S01 | C11 | C12 | C10 | 177.7° | 179.8° |
| C11 | S01 | N07 | C14 | 10.7° | 65.0° |
| S01 | C11 | C12 | C13 | 179.0° | 180.0° |
| S01 | C11 | C10 | C09 | 178.9° | 179.7° |
| S01 | C11 | C10 | H9 | 1.0° | 0.1° |
| S01 | C11 | C12 | H10 | 1.0° | 0.3° |
| C11 | S01 | N07 | H12 | 111.8° | 114.9° |
| N07 | S01 | C11 | C12 | 95.8° | 90.0° |
| N07 | S01 | C11 | C10 | 81.7° | 89.8° |
| S01 | N07 | C14 | H12 | 122.4° | 179.9° |
| S01 | N07 | C14 | O04 | 61.1° | 0.0° |
| S01 | N07 | C14 | C15 | 116.4° | 179.6° |
| C07 | N03 | C02 | C01 | 0.1° | 0.1° |
| C07 | N03 | C02 | N01 | 179.9° | 180.0° |
| N03 | C07 | N04 | H4 | 179.9° | 179.7° |
| N03 | C07 | N05 | H5 | 0.0° | 179.7° |
| N03 | C07 | N05 | H6 | 180.0° | 0.3° |
| N02 | C01 | C02 | N03 | 180.0° | 180.0° |
| N02 | C01 | C02 | N01 | 0.1° | 0.1° |
| C01 | N02 | C04 | C05 | 179.7° | 180.0° |
| C01 | N02 | C04 | C03 | 0.4° | 0.1° |
| C02 | C01 | N02 | C04 | 0.2° | 0.1° |
| C01 | C02 | N03 | N01 | 179.9° | 179.9° |
| C01 | C02 | N01 | C03 | 0.1° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 1.4° | 0.1° |
| C11 | C12 | C13 | C08 | 0.7° | 0.5° |
| C12 | C11 | C10 | H9 | 178.6° | 179.9° |
| C11 | C12 | C13 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.2° |
| C11 | C10 | C09 | H9 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.7° | 0.1° |
| C11 | C10 | C09 | H8 | 179.3° | 179.9° |
| C10 | C11 | C12 | H10 | 178.7° | 179.9° |
| N07 | C14 | O04 | C15 | 178.1° | 179.7° |
| N07 | C14 | O04 | N08 | 179.0° | 179.8° |
| N07 | C14 | C15 | C17 | 2.0° | 0.0° |
| N07 | C14 | C15 | C16 | 178.5° | 180.0° |
| N02 | C04 | C05 | C03 | 179.3° | 179.9° |
| N02 | C04 | C05 | N06 | 72.7° | 84.9° |
| N02 | C04 | C03 | N01 | 0.4° | 0.1° |
| N02 | C04 | C03 | H1 | 179.6° | 180.0° |
| N02 | C04 | C05 | H2 | 48.3° | 35.1° |
| N02 | C04 | C05 | H3 | 166.4° | 155.0° |
| C12 | C13 | C08 | H11 | 180.0° | 179.5° |
| C12 | C13 | C08 | C09 | 0.1° | 0.5° |
| C12 | C13 | C08 | N06 | 179.8° | 179.8° |
| C10 | C09 | C08 | C13 | 0.0° | 0.2° |
| C10 | C09 | C08 | H8 | 180.0° | 180.0° |
| C10 | C09 | C08 | N06 | 179.8° | 180.0° |
| N03 | C02 | N01 | C03 | 180.0° | 180.0° |
| C02 | N01 | C03 | C04 | 0.1° | 0.1° |
| C02 | N01 | C03 | H1 | 179.9° | 180.0° |
| C13 | C08 | C09 | N06 | 179.8° | 179.8° |
| C13 | C08 | N06 | C05 | 136.2° | 0.3° |
| C13 | C08 | N06 | H7 | 14.1° | 179.8° |
| C13 | C08 | C09 | H8 | 180.0° | 179.8° |
| C08 | C13 | C12 | H10 | 179.4° | 179.8° |
| C09 | C08 | N06 | C05 | 44.0° | 180.0° |
| C09 | C08 | N06 | H7 | 166.2° | 0.0° |
| C08 | C09 | C10 | H9 | 179.2° | 179.9° |
| C09 | C08 | C13 | H11 | 179.9° | 180.0° |
| C04 | C05 | N06 | C08 | 126.6° | 180.0° |
| C04 | C05 | N06 | H2 | 120.9° | 120.0° |
| C04 | C05 | N06 | H3 | 120.9° | 120.0° |
| C05 | C04 | C03 | N01 | 179.7° | 180.0° |
| C05 | C04 | C03 | H1 | 0.3° | 0.1° |
| C04 | C05 | H2 | H3 | 117.1° | 119.9° |
| C04 | C05 | N06 | H7 | 4.4° | 0.1° |
| C03 | C04 | C05 | N06 | 106.6° | 95.0° |
| C04 | C03 | N01 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | H2 | 132.4° | 145.0° |
| C03 | C04 | C05 | H3 | 14.3° | 25.1° |
| C08 | N06 | C05 | H7 | 122.2° | 179.9° |
| C08 | N06 | C05 | H2 | 5.7° | 60.0° |
| C08 | N06 | C05 | H3 | 112.4° | 60.0° |
| N06 | C08 | C09 | H8 | 0.2° | 0.1° |
| N06 | C08 | C13 | H11 | 0.2° | 0.2° |
| O04 | C14 | C15 | C17 | 179.6° | 179.8° |
| O04 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | O04 | N08 | C16 | 0.5° | 0.5° |
| O04 | C14 | N07 | H12 | 176.5° | 179.9° |
| C15 | C14 | O04 | N08 | 0.9° | 0.5° |
| C14 | C15 | C17 | C16 | 179.5° | 179.9° |
| C14 | C15 | C16 | N08 | 0.5° | 0.0° |
| C14 | C15 | C16 | C18 | 179.5° | 180.0° |
| C15 | C14 | N07 | H12 | 6.0° | 0.2° |
| C14 | C15 | C17 | H13 | 89.7° | 90.0° |
| C14 | C15 | C17 | H14 | 150.3° | 150.0° |
| C14 | C15 | C17 | H15 | 30.3° | 30.0° |
| N06 | C05 | H2 | H3 | 117.1° | 120.0° |
| O04 | N08 | C16 | C15 | 0.0° | 0.3° |
| O04 | N08 | C16 | C18 | 180.0° | 179.7° |
| C17 | C15 | C16 | N08 | 179.9° | 180.0° |
| C17 | C15 | C16 | C18 | 0.0° | 0.0° |
| C15 | C17 | H13 | H14 | 120.0° | 120.0° |
| C15 | C17 | H13 | H15 | 120.0° | 120.0° |
| C15 | C17 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | N08 | C18 | 180.0° | 180.0° |
| C16 | C15 | C17 | H13 | 89.7° | 90.0° |
| C16 | C15 | C17 | H14 | 30.3° | 30.0° |
| C16 | C15 | C17 | H15 | 150.3° | 150.0° |
| C15 | C16 | C18 | H16 | 180.0° | 90.0° |
| C15 | C16 | C18 | H17 | 60.0° | 150.0° |
| C15 | C16 | C18 | H18 | 60.0° | 30.0° |
| N08 | C16 | C18 | H16 | 0.0° | 90.0° |
| N08 | C16 | C18 | H17 | 120.0° | 30.0° |
| N08 | C16 | C18 | H18 | 120.0° | 150.0° |
| C16 | C18 | H16 | H17 | 120.0° | 120.0° |
| C16 | C18 | H16 | H18 | 120.0° | 120.0° |
| C16 | C18 | H17 | H18 | 120.0° | 120.0° |
| H2 | C05 | N06 | H7 | 116.5° | 120.1° |
| H3 | C05 | N06 | H7 | 125.4° | 120.0° |
| H8 | C09 | C10 | H9 | 0.7° | 0.0° |
| H10 | C12 | C13 | H11 | 0.6° | 0.3° |
| H13 | C17 | H14 | H15 | 120.0° | 120.0° |
| H16 | C18 | H17 | H18 | 120.0° | 120.0° |
