837
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C08 | C07 | doub | 1.37Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | S14 | sing | 1.70Å | 1.63Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.45Å | Aromatic |
| O03 | C02 | sing | 1.45Å | 1.40Å | |
| O03 | C04 | sing | 1.35Å | 1.40Å | |
| S14 | C15 | sing | 1.76Å | 1.62Å | Aromatic |
| C12 | C09 | sing | 1.48Å | 1.51Å | |
| C12 | C16 | sing | 1.41Å | 1.54Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C04 | sing | 1.47Å | 1.51Å | |
| C06 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | O05 | doub | 1.21Å | 1.22Å | |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C20 | sing | 1.47Å | 1.45Å | |
| C16 | O17 | sing | 1.36Å | 1.49Å | |
| O21 | C20 | doub | 1.22Å | 1.21Å | |
| C10 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.43Å | |
| O17 | C18 | sing | 1.34Å | 1.46Å | |
| C19 | C18 | doub | 1.36Å | 1.50Å | |
| C18 | N22 | sing | 1.37Å | 1.42Å | |
| N22 | C27 | sing | 1.47Å | 1.41Å | |
| N22 | C23 | sing | 1.47Å | 1.41Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C26 | O25 | sing | 1.43Å | 1.41Å | |
| C24 | O25 | sing | 1.43Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 108.4° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C01 | C02 | H10 | 109.7° | 109.5° |
| C01 | C02 | H11 | 109.8° | 109.5° |
| C07 | C08 | C09 | 119.7° | 120.1° |
| C08 | C07 | C06 | 120.3° | 120.0° |
| C08 | C07 | H12 | 119.8° | 120.1° |
| C07 | C08 | H13 | 120.1° | 120.0° |
| C08 | C09 | C12 | 123.0° | 120.0° |
| C08 | C09 | C10 | 119.7° | 120.0° |
| C09 | C08 | H13 | 120.1° | 120.0° |
| C07 | C06 | C04 | 122.1° | 120.0° |
| C07 | C06 | C11 | 119.5° | 119.9° |
| C06 | C07 | H12 | 119.8° | 120.0° |
| S14 | C13 | C12 | 109.1° | 111.1° |
| C13 | S14 | C15 | 102.1° | 92.0° |
| S14 | C13 | H2 | 125.5° | 124.4° |
| C13 | C12 | C09 | 128.8° | 122.4° |
| C13 | C12 | C16 | 108.8° | 115.2° |
| C12 | C13 | H2 | 125.4° | 124.4° |
| C02 | O03 | C04 | 113.4° | 117.0° |
| O03 | C02 | H10 | 109.7° | 109.5° |
| O03 | C02 | H11 | 109.7° | 109.4° |
| O03 | C04 | C06 | 120.9° | 120.0° |
| O03 | C04 | O05 | 118.9° | 120.0° |
| S14 | C15 | C16 | 108.8° | 109.9° |
| S14 | C15 | C20 | 131.9° | 131.1° |
| C09 | C12 | C16 | 122.4° | 122.4° |
| C12 | C09 | C10 | 117.4° | 120.0° |
| C12 | C16 | C15 | 111.2° | 111.9° |
| C12 | C16 | O17 | 126.3° | 129.0° |
| C09 | C10 | C11 | 120.7° | 120.1° |
| C09 | C10 | H1 | 119.7° | 120.0° |
| C04 | C06 | C11 | 118.4° | 120.0° |
| C06 | C04 | O05 | 120.2° | 120.0° |
| C06 | C11 | C10 | 120.2° | 120.0° |
| C06 | C11 | H14 | 119.9° | 120.0° |
| C16 | C15 | C20 | 119.3° | 119.0° |
| C15 | C16 | O17 | 122.5° | 119.1° |
| C15 | C20 | O21 | 120.4° | 121.1° |
| C15 | C20 | C19 | 119.7° | 117.9° |
| C16 | O17 | C18 | 117.1° | 122.9° |
| O21 | C20 | C19 | 119.9° | 121.0° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C11 | H14 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.6° | 118.9° |
| C20 | C19 | H15 | 119.7° | 120.5° |
| O17 | C18 | C19 | 119.3° | 122.1° |
| O17 | C18 | N22 | 115.9° | 118.9° |
| C19 | C18 | N22 | 120.6° | 119.0° |
| C18 | C19 | H15 | 119.7° | 120.6° |
| C18 | N22 | C27 | 119.3° | 121.0° |
| C18 | N22 | C23 | 121.8° | 121.0° |
| C27 | N22 | C23 | 118.9° | 118.0° |
| N22 | C27 | C26 | 116.0° | 108.4° |
| N22 | C27 | H18 | 107.8° | 109.7° |
| N22 | C27 | H19 | 107.8° | 109.7° |
| N22 | C23 | C24 | 114.3° | 108.4° |
| N22 | C23 | H16 | 108.2° | 109.6° |
| N22 | C23 | H17 | 108.3° | 109.7° |
| C27 | C26 | O25 | 112.0° | 109.2° |
| C27 | C26 | H5 | 108.8° | 109.5° |
| C27 | C26 | H6 | 108.9° | 109.5° |
| C26 | C27 | H18 | 107.8° | 109.7° |
| C26 | C27 | H19 | 107.8° | 109.7° |
| C23 | C24 | O25 | 110.6° | 109.2° |
| C23 | C24 | H3 | 109.2° | 109.5° |
| C23 | C24 | H4 | 109.2° | 109.6° |
| C24 | C23 | H16 | 108.2° | 109.7° |
| C24 | C23 | H17 | 108.3° | 109.7° |
| C26 | O25 | C24 | 109.4° | 114.2° |
| O25 | C26 | H5 | 108.8° | 109.5° |
| O25 | C26 | H6 | 108.8° | 109.5° |
| O25 | C24 | H3 | 109.2° | 109.5° |
| O25 | C24 | H4 | 109.2° | 109.5° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C02 | H11 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.7° |
| H18 | C27 | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H10 | 119.8° | 120.0° |
| C01 | C02 | O03 | H11 | 119.8° | 120.0° |
| C01 | C02 | O03 | C04 | 159.9° | 180.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | H10 | H11 | 120.5° | 120.1° |
| C07 | C08 | C09 | H13 | 180.0° | 179.3° |
| C08 | C07 | C06 | H12 | 180.0° | 179.5° |
| C07 | C08 | C09 | C12 | 179.8° | 179.5° |
| C07 | C08 | C09 | C10 | 0.3° | 0.4° |
| C08 | C07 | C06 | C04 | 179.6° | 179.5° |
| C08 | C07 | C06 | C11 | 0.0° | 0.4° |
| C09 | C08 | C07 | C06 | 0.2° | 0.7° |
| C08 | C09 | C12 | C13 | 33.7° | 50.0° |
| C08 | C09 | C12 | C10 | 179.4° | 179.9° |
| C08 | C09 | C12 | C16 | 147.2° | 129.9° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.8° | 179.8° |
| C09 | C08 | C07 | H12 | 179.8° | 179.8° |
| C07 | C06 | C04 | O03 | 30.1° | 0.0° |
| C07 | C06 | C04 | C11 | 179.6° | 180.0° |
| C07 | C06 | C04 | O05 | 151.1° | 180.0° |
| C07 | C06 | C11 | C10 | 0.1° | 0.1° |
| C06 | C07 | C08 | H13 | 179.7° | 180.0° |
| C07 | C06 | C11 | H14 | 179.9° | 180.0° |
| S14 | C13 | C12 | H2 | 180.0° | 179.7° |
| S14 | C13 | C12 | C09 | 179.7° | 180.0° |
| S14 | C13 | C12 | C16 | 0.4° | 0.0° |
| C13 | S14 | C15 | C16 | 0.1° | 0.0° |
| C13 | S14 | C15 | C20 | 179.7° | 180.0° |
| C12 | C13 | S14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C09 | C16 | 179.1° | 180.0° |
| C13 | C12 | C09 | C10 | 146.9° | 130.1° |
| C13 | C12 | C16 | C15 | 0.4° | 0.1° |
| C13 | C12 | C16 | O17 | 180.0° | 180.0° |
| C02 | O03 | C04 | C06 | 155.2° | 180.0° |
| C02 | O03 | C04 | O05 | 23.7° | 0.0° |
| O03 | C02 | C01 | H7 | 180.0° | 180.0° |
| O03 | C02 | C01 | H8 | 60.0° | 60.1° |
| O03 | C02 | C01 | H9 | 60.0° | 60.0° |
| O03 | C02 | H10 | H11 | 120.5° | 119.9° |
| O03 | C04 | C06 | O05 | 178.8° | 180.0° |
| O03 | C04 | C06 | C11 | 149.5° | 180.0° |
| C04 | O03 | C02 | H10 | 40.0° | 59.9° |
| C04 | O03 | C02 | H11 | 80.3° | 60.0° |
| S14 | C15 | C16 | C12 | 0.1° | 0.0° |
| S14 | C15 | C16 | C20 | 179.8° | 180.0° |
| S14 | C15 | C16 | O17 | 179.7° | 180.0° |
| S14 | C15 | C20 | O21 | 9.9° | 0.0° |
| S14 | C15 | C20 | C19 | 169.6° | 180.0° |
| C15 | S14 | C13 | H2 | 179.6° | 179.7° |
| C09 | C12 | C16 | C15 | 179.7° | 180.0° |
| C09 | C12 | C16 | O17 | 0.8° | 0.1° |
| C12 | C09 | C10 | C11 | 179.7° | 180.0° |
| C12 | C09 | C10 | H1 | 0.3° | 0.3° |
| C09 | C12 | C13 | H2 | 0.3° | 0.3° |
| C12 | C09 | C08 | H13 | 0.2° | 0.2° |
| C16 | C12 | C09 | C10 | 32.3° | 50.0° |
| C12 | C16 | C15 | O17 | 179.6° | 179.9° |
| C12 | C16 | C15 | C20 | 180.0° | 180.0° |
| C12 | C16 | O17 | C18 | 173.9° | 179.9° |
| C16 | C12 | C13 | H2 | 179.6° | 179.8° |
| C09 | C10 | C11 | C06 | 0.0° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H13 | 179.6° | 179.7° |
| C09 | C10 | C11 | H14 | 180.0° | 179.7° |
| C04 | C06 | C11 | C10 | 179.7° | 180.0° |
| C04 | C06 | C07 | H12 | 0.4° | 0.0° |
| C04 | C06 | C11 | H14 | 0.2° | 0.0° |
| C11 | C06 | C04 | O05 | 29.3° | 0.0° |
| C06 | C11 | C10 | H14 | 180.0° | 180.0° |
| C06 | C11 | C10 | H1 | 180.0° | 180.0° |
| C11 | C06 | C07 | H12 | 180.0° | 179.9° |
| C16 | C15 | C20 | O21 | 170.3° | 180.0° |
| C16 | C15 | C20 | C19 | 10.2° | 0.1° |
| C15 | C16 | O17 | C18 | 6.6° | 0.0° |
| C20 | C15 | C16 | O17 | 0.4° | 0.0° |
| C15 | C20 | O21 | C19 | 179.5° | 179.9° |
| C15 | C20 | C19 | C18 | 14.5° | 0.0° |
| C15 | C20 | C19 | H15 | 165.5° | 180.0° |
| C16 | O17 | C18 | C19 | 2.3° | 0.0° |
| C16 | O17 | C18 | N22 | 154.7° | 180.0° |
| O21 | C20 | C19 | C18 | 166.1° | 180.0° |
| O21 | C20 | C19 | H15 | 13.9° | 0.1° |
| C20 | C19 | C18 | O17 | 8.1° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | N22 | 163.9° | 180.0° |
| O17 | C18 | C19 | N22 | 155.9° | 180.0° |
| O17 | C18 | N22 | C27 | 0.8° | 31.8° |
| O17 | C18 | N22 | C23 | 179.4° | 148.2° |
| O17 | C18 | C19 | H15 | 172.0° | 179.9° |
| C19 | C18 | N22 | C27 | 155.9° | 148.2° |
| C19 | C18 | N22 | C23 | 22.7° | 31.8° |
| C18 | N22 | C27 | C23 | 178.6° | 180.0° |
| C18 | N22 | C27 | C26 | 156.0° | 129.5° |
| C18 | N22 | C23 | C24 | 151.7° | 129.5° |
| N22 | C18 | C19 | H15 | 16.1° | 0.0° |
| C18 | N22 | C23 | H16 | 87.6° | 9.8° |
| C18 | N22 | C23 | H17 | 31.0° | 110.8° |
| C18 | N22 | C27 | H18 | 35.1° | 110.8° |
| C18 | N22 | C27 | H19 | 83.0° | 9.7° |
| N22 | C27 | C26 | H18 | 121.0° | 119.7° |
| N22 | C27 | C26 | H19 | 121.0° | 119.7° |
| C27 | N22 | C23 | C24 | 29.7° | 50.5° |
| N22 | C27 | C26 | O25 | 39.6° | 52.3° |
| N22 | C27 | C26 | H5 | 80.8° | 172.3° |
| N22 | C27 | C26 | H6 | 159.9° | 67.7° |
| C27 | N22 | C23 | H16 | 91.0° | 170.2° |
| C27 | N22 | C23 | H17 | 150.4° | 69.2° |
| N22 | C27 | H18 | H19 | 117.0° | 120.5° |
| C23 | N22 | C27 | C26 | 25.3° | 50.5° |
| N22 | C23 | C24 | H16 | 120.7° | 119.7° |
| N22 | C23 | C24 | H17 | 120.7° | 119.8° |
| N22 | C23 | C24 | O25 | 48.7° | 52.3° |
| N22 | C23 | C24 | H3 | 168.9° | 172.2° |
| N22 | C23 | C24 | H4 | 71.5° | 67.6° |
| N22 | C23 | H16 | H17 | 117.8° | 120.6° |
| C23 | N22 | C27 | H18 | 146.3° | 69.2° |
| C23 | N22 | C27 | H19 | 95.6° | 170.3° |
| C27 | C26 | O25 | H5 | 120.3° | 120.0° |
| C27 | C26 | O25 | H6 | 120.4° | 119.9° |
| C27 | C26 | O25 | C24 | 59.2° | 62.5° |
| C27 | C26 | H5 | H6 | 118.9° | 120.1° |
| C26 | C27 | H18 | H19 | 117.0° | 120.6° |
| C23 | C24 | O25 | C26 | 63.9° | 62.6° |
| C23 | C24 | O25 | H3 | 120.2° | 119.9° |
| C23 | C24 | O25 | H4 | 120.2° | 120.0° |
| C23 | C24 | H3 | H4 | 119.5° | 120.1° |
| C24 | C23 | H16 | H17 | 117.8° | 120.5° |
| C26 | O25 | C24 | H3 | 176.0° | 177.5° |
| C26 | O25 | C24 | H4 | 56.3° | 57.4° |
| O25 | C26 | H5 | H6 | 118.8° | 120.1° |
| O25 | C26 | C27 | H18 | 160.5° | 67.5° |
| O25 | C26 | C27 | H19 | 81.4° | 172.0° |
| O25 | C24 | H3 | H4 | 119.5° | 120.1° |
| C24 | O25 | C26 | H5 | 61.2° | 177.5° |
| C24 | O25 | C26 | H6 | 179.6° | 57.4° |
| O25 | C24 | C23 | H16 | 72.0° | 172.0° |
| O25 | C24 | C23 | H17 | 169.5° | 67.4° |
| H1 | C10 | C11 | H14 | 0.0° | 0.0° |
| H3 | C24 | C23 | H16 | 48.2° | 68.1° |
| H3 | C24 | C23 | H17 | 70.4° | 52.5° |
| H4 | C24 | C23 | H16 | 167.8° | 52.0° |
| H4 | C24 | C23 | H17 | 49.3° | 172.6° |
| H5 | C26 | C27 | H18 | 40.2° | 52.5° |
| H5 | C26 | C27 | H19 | 158.2° | 68.0° |
| H6 | C26 | C27 | H18 | 79.1° | 172.6° |
| H6 | C26 | C27 | H19 | 39.0° | 52.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H7 | C01 | C02 | H10 | 60.2° | 60.0° |
| H7 | C01 | C02 | H11 | 60.2° | 60.0° |
| H8 | C01 | C02 | H10 | 59.9° | 60.0° |
| H8 | C01 | C02 | H11 | 179.8° | 180.0° |
| H9 | C01 | C02 | H10 | 179.8° | 180.0° |
| H9 | C01 | C02 | H11 | 59.8° | 59.9° |
| H12 | C07 | C08 | H13 | 0.3° | 0.6° |
