6GD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | S05 | doub | 1.42Å | 1.44Å | |
| C10 | C09 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| N12 | C13 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C27 | sing | 1.42Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C08 | S05 | sing | 1.76Å | 1.77Å | |
| C08 | C28 | doub | 1.36Å | 1.39Å | Aromatic |
| S05 | C02 | sing | 1.81Å | 1.82Å | |
| S05 | O06 | doub | 1.42Å | 1.44Å | |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
| C27 | C15 | doub | 1.42Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.39Å | 1.42Å | |
| N16 | C17 | sing | 1.39Å | 1.29Å | |
| F24 | C23 | sing | 1.35Å | 1.35Å | |
| C25 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C26 | doub | 1.39Å | 1.46Å | Aromatic |
| C17 | N18 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C20 | sing | 1.47Å | 1.38Å | Aromatic |
| N18 | N19 | sing | 1.40Å | 1.34Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | S05 | C08 | 107.9° | 104.3° |
| O07 | S05 | C02 | 107.2° | 110.5° |
| O07 | S05 | O06 | 118.7° | 121.0° |
| C09 | C10 | C11 | 121.1° | 119.7° |
| C10 | C09 | C08 | 120.0° | 121.0° |
| C09 | C10 | H1 | 119.4° | 120.1° |
| C10 | C09 | H15 | 120.0° | 119.5° |
| C10 | C11 | N12 | 118.0° | 121.0° |
| C10 | C11 | C27 | 119.3° | 119.1° |
| C11 | C10 | H1 | 119.4° | 120.2° |
| C09 | C08 | S05 | 118.6° | 119.6° |
| C09 | C08 | C28 | 121.3° | 120.9° |
| C08 | C09 | H15 | 120.0° | 119.5° |
| C11 | N12 | C13 | 117.4° | 121.7° |
| N12 | C11 | C27 | 122.6° | 120.0° |
| N12 | C13 | C14 | 124.8° | 121.9° |
| N12 | C13 | H2 | 117.6° | 119.1° |
| C11 | C27 | C28 | 118.6° | 119.7° |
| C11 | C27 | C15 | 116.9° | 118.9° |
| C03 | C02 | S05 | 107.4° | 109.5° |
| C03 | C02 | C01 | 110.8° | 109.5° |
| C03 | C02 | C04 | 111.4° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.4° |
| C02 | C03 | H11 | 109.5° | 109.5° |
| S05 | C08 | C28 | 119.9° | 119.6° |
| C08 | S05 | C02 | 108.5° | 104.5° |
| C08 | S05 | O06 | 106.8° | 104.3° |
| C08 | C28 | C27 | 119.5° | 119.6° |
| C08 | C28 | H5 | 120.2° | 120.2° |
| C02 | S05 | O06 | 107.4° | 110.5° |
| S05 | C02 | C01 | 106.9° | 109.5° |
| S05 | C02 | C04 | 109.1° | 109.5° |
| C13 | C14 | C15 | 118.8° | 119.7° |
| C14 | C13 | H2 | 117.6° | 119.1° |
| C13 | C14 | H16 | 120.6° | 120.2° |
| C01 | C02 | C04 | 111.1° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C04 | H12 | 109.5° | 109.5° |
| C02 | C04 | H13 | 109.4° | 109.5° |
| C02 | C04 | H14 | 109.5° | 109.5° |
| C28 | C27 | C15 | 124.5° | 121.4° |
| C27 | C28 | H5 | 120.2° | 120.2° |
| C27 | C15 | C14 | 119.4° | 117.9° |
| C27 | C15 | N16 | 119.1° | 121.0° |
| C14 | C15 | N16 | 121.4° | 121.1° |
| C15 | C14 | H16 | 120.6° | 120.2° |
| C15 | N16 | C17 | 130.6° | 120.0° |
| C15 | N16 | H17 | 114.7° | 120.0° |
| N16 | C17 | C26 | 122.1° | 126.2° |
| N16 | C17 | N18 | 127.4° | 126.2° |
| C17 | N16 | H17 | 114.7° | 120.0° |
| F24 | C23 | C25 | 117.8° | 119.2° |
| F24 | C23 | C22 | 118.3° | 119.2° |
| C23 | C25 | C26 | 116.2° | 119.5° |
| C25 | C23 | C22 | 123.9° | 121.6° |
| C23 | C25 | H19 | 121.9° | 120.2° |
| C25 | C26 | C17 | 133.5° | 134.8° |
| C25 | C26 | C20 | 121.7° | 118.9° |
| C26 | C25 | H19 | 121.9° | 120.3° |
| C26 | C17 | N18 | 110.4° | 107.6° |
| C17 | C26 | C20 | 104.7° | 106.3° |
| C17 | N18 | N19 | 105.2° | 109.9° |
| C17 | N18 | H18 | 127.4° | 124.9° |
| C23 | C22 | C21 | 118.7° | 121.8° |
| C23 | C22 | H4 | 120.7° | 119.0° |
| C26 | C20 | N19 | 106.0° | 106.9° |
| C26 | C20 | C21 | 120.4° | 118.6° |
| N18 | N19 | C20 | 113.6° | 109.2° |
| N19 | N18 | H18 | 127.4° | 125.1° |
| C22 | C21 | C20 | 119.1° | 119.6° |
| C22 | C21 | H3 | 120.4° | 120.2° |
| C21 | C22 | H4 | 120.7° | 119.2° |
| N19 | C20 | C21 | 133.6° | 134.5° |
| C20 | C21 | H3 | 120.4° | 120.3° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.4° | 109.5° |
| H9 | C03 | H11 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.4° |
| H12 | C04 | H13 | 109.5° | 109.5° |
| H12 | C04 | H14 | 109.5° | 109.4° |
| H13 | C04 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | S05 | C08 | C09 | 20.1° | 26.1° |
| O07 | S05 | C02 | C03 | 54.5° | 171.6° |
| O07 | S05 | C08 | C02 | 115.8° | 116.1° |
| O07 | S05 | C08 | O06 | 128.6° | 127.8° |
| O07 | S05 | C08 | C28 | 156.6° | 154.0° |
| O07 | S05 | C02 | O06 | 128.5° | 136.7° |
| O07 | S05 | C02 | C01 | 64.5° | 51.6° |
| O07 | S05 | C02 | C04 | 175.3° | 68.4° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H15 | 180.0° | 180.0° |
| C09 | C10 | C11 | N12 | 179.6° | 180.0° |
| C09 | C10 | C11 | C27 | 0.0° | 0.1° |
| C10 | C09 | C08 | S05 | 178.9° | 180.0° |
| C10 | C09 | C08 | C28 | 2.2° | 0.1° |
| C11 | C10 | C09 | C08 | 1.0° | 0.0° |
| C10 | C11 | N12 | C27 | 179.6° | 179.9° |
| C10 | C11 | N12 | C13 | 179.7° | 179.9° |
| C10 | C11 | C27 | C28 | 0.1° | 0.0° |
| C10 | C11 | C27 | C15 | 179.1° | 180.0° |
| C11 | C10 | C09 | H15 | 179.0° | 180.0° |
| C09 | C08 | S05 | C28 | 176.7° | 179.9° |
| C09 | C08 | S05 | C02 | 95.8° | 90.0° |
| C09 | C08 | S05 | O06 | 148.7° | 153.9° |
| C09 | C08 | C28 | C27 | 2.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.0° | 179.7° |
| C09 | C08 | C28 | H5 | 177.7° | 180.0° |
| C11 | N12 | C13 | C14 | 0.0° | 0.0° |
| N12 | C11 | C27 | C28 | 179.7° | 179.9° |
| N12 | C11 | C27 | C15 | 0.5° | 0.1° |
| N12 | C11 | C10 | H1 | 0.4° | 0.4° |
| C11 | N12 | C13 | H2 | 180.0° | 180.0° |
| C13 | N12 | C11 | C27 | 0.1° | 0.1° |
| N12 | C13 | C14 | H2 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 0.6° | 0.0° |
| N12 | C13 | C14 | H16 | 179.4° | 180.0° |
| C11 | C27 | C28 | C08 | 1.2° | 0.1° |
| C11 | C27 | C28 | C15 | 179.2° | 180.0° |
| C11 | C27 | C15 | C14 | 1.1° | 0.1° |
| C11 | C27 | C15 | N16 | 180.0° | 180.0° |
| C27 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C27 | C28 | H5 | 178.8° | 180.0° |
| C03 | C02 | S05 | C08 | 61.8° | 60.0° |
| C03 | C02 | S05 | C01 | 119.0° | 120.0° |
| C03 | C02 | S05 | C04 | 120.9° | 120.0° |
| C03 | C02 | S05 | O06 | 177.0° | 51.7° |
| C03 | C02 | C01 | C04 | 124.4° | 120.0° |
| C03 | C02 | C01 | H6 | 180.0° | 60.0° |
| C03 | C02 | C01 | H7 | 60.0° | 60.0° |
| C03 | C02 | C01 | H8 | 60.0° | 180.0° |
| C02 | C03 | H9 | H10 | 120.0° | 120.0° |
| C02 | C03 | H9 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.0° |
| C03 | C02 | C04 | H12 | 180.0° | 180.0° |
| C03 | C02 | C04 | H13 | 60.0° | 60.0° |
| C03 | C02 | C04 | H14 | 60.0° | 60.0° |
| C08 | S05 | C02 | O06 | 115.2° | 111.6° |
| C08 | S05 | C02 | C01 | 179.2° | 60.0° |
| C08 | S05 | C02 | C04 | 59.1° | 180.0° |
| S05 | C08 | C28 | C27 | 178.9° | 179.9° |
| S05 | C08 | C28 | H5 | 1.1° | 0.1° |
| S05 | C08 | C09 | H15 | 1.1° | 0.0° |
| C28 | C08 | S05 | C02 | 87.5° | 90.0° |
| C28 | C08 | S05 | O06 | 28.0° | 26.1° |
| C08 | C28 | C27 | H5 | 180.0° | 179.9° |
| C08 | C28 | C27 | C15 | 177.9° | 179.9° |
| C28 | C08 | C09 | H15 | 177.8° | 179.9° |
| S05 | C02 | C01 | C04 | 118.9° | 120.0° |
| S05 | C02 | C01 | H6 | 63.3° | 180.0° |
| S05 | C02 | C01 | H7 | 56.7° | 60.0° |
| S05 | C02 | C01 | H8 | 176.7° | 60.0° |
| S05 | C02 | C03 | H9 | 180.0° | 180.0° |
| S05 | C02 | C03 | H10 | 60.0° | 60.0° |
| S05 | C02 | C03 | H11 | 60.0° | 59.9° |
| S05 | C02 | C04 | H12 | 61.6° | 60.0° |
| S05 | C02 | C04 | H13 | 178.4° | 60.0° |
| S05 | C02 | C04 | H14 | 58.4° | 180.0° |
| O06 | S05 | C02 | C01 | 64.1° | 171.7° |
| O06 | S05 | C02 | C04 | 56.1° | 68.4° |
| C13 | C14 | C15 | C27 | 1.2° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 180.0° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.1° |
| C02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C01 | C02 | C03 | H9 | 63.6° | 60.0° |
| C01 | C02 | C03 | H10 | 56.4° | 180.0° |
| C01 | C02 | C03 | H11 | 176.4° | 60.0° |
| C01 | C02 | C04 | H12 | 56.0° | 60.0° |
| C01 | C02 | C04 | H13 | 64.0° | 180.0° |
| C01 | C02 | C04 | H14 | 176.0° | 60.0° |
| C04 | C02 | C01 | H6 | 55.6° | 60.1° |
| C04 | C02 | C01 | H7 | 175.6° | 180.0° |
| C04 | C02 | C01 | H8 | 64.4° | 60.0° |
| C04 | C02 | C03 | H9 | 60.6° | 60.0° |
| C04 | C02 | C03 | H10 | 179.4° | 60.0° |
| C04 | C02 | C03 | H11 | 59.4° | 180.0° |
| C02 | C04 | H12 | H13 | 120.0° | 120.0° |
| C02 | C04 | H12 | H14 | 120.0° | 120.0° |
| C02 | C04 | H13 | H14 | 120.0° | 120.0° |
| C28 | C27 | C15 | C14 | 179.7° | 179.9° |
| C28 | C27 | C15 | N16 | 0.8° | 0.0° |
| C27 | C15 | C14 | N16 | 178.9° | 179.9° |
| C27 | C15 | N16 | C17 | 166.9° | 151.9° |
| C15 | C27 | C28 | H5 | 2.1° | 0.1° |
| C27 | C15 | C14 | H16 | 178.8° | 180.0° |
| C27 | C15 | N16 | H17 | 13.1° | 28.2° |
| C14 | C15 | N16 | C17 | 14.2° | 28.0° |
| C15 | C14 | C13 | H2 | 179.4° | 180.0° |
| C14 | C15 | N16 | H17 | 165.7° | 151.9° |
| C15 | N16 | C17 | H17 | 180.0° | 179.9° |
| C15 | N16 | C17 | C26 | 68.4° | 173.7° |
| C15 | N16 | C17 | N18 | 114.4° | 6.7° |
| N16 | C15 | C14 | H16 | 0.1° | 0.1° |
| N16 | C17 | C26 | C25 | 1.6° | 0.3° |
| N16 | C17 | C26 | N18 | 177.6° | 179.7° |
| N16 | C17 | C26 | C20 | 178.9° | 179.7° |
| N16 | C17 | N18 | N19 | 178.8° | 179.7° |
| N16 | C17 | N18 | H18 | 1.2° | 0.4° |
| F24 | C23 | C25 | C22 | 179.9° | 180.0° |
| F24 | C23 | C25 | C26 | 179.6° | 180.0° |
| F24 | C23 | C22 | C21 | 179.9° | 180.0° |
| F24 | C23 | C22 | H4 | 0.1° | 0.0° |
| F24 | C23 | C25 | H19 | 0.4° | 0.0° |
| C23 | C25 | C26 | H19 | 180.0° | 180.0° |
| C23 | C25 | C26 | C17 | 179.1° | 180.0° |
| C23 | C25 | C26 | C20 | 0.3° | 0.0° |
| C25 | C23 | C22 | C21 | 0.1° | 0.0° |
| C25 | C23 | C22 | H4 | 179.9° | 180.0° |
| C25 | C26 | C17 | C20 | 179.5° | 180.0° |
| C25 | C26 | C17 | N18 | 179.2° | 180.0° |
| C26 | C25 | C23 | C22 | 0.2° | 0.0° |
| C25 | C26 | C20 | N19 | 179.7° | 180.0° |
| C25 | C26 | C20 | C21 | 0.1° | 0.0° |
| C26 | C17 | N18 | N19 | 1.4° | 0.0° |
| C17 | C26 | C20 | N19 | 0.7° | 0.0° |
| C17 | C26 | C20 | C21 | 179.5° | 180.0° |
| C26 | C17 | N16 | H17 | 111.6° | 6.2° |
| C26 | C17 | N18 | H18 | 178.7° | 179.9° |
| C17 | C26 | C25 | H19 | 0.8° | 0.0° |
| N18 | C17 | C26 | C20 | 1.3° | 0.0° |
| C17 | N18 | N19 | H18 | 180.0° | 179.9° |
| C17 | N18 | N19 | C20 | 1.0° | 0.1° |
| N18 | C17 | N16 | H17 | 65.6° | 173.4° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H3 | 179.7° | 180.0° |
| C22 | C23 | C25 | H19 | 179.8° | 180.0° |
| C26 | C20 | N19 | N18 | 0.2° | 0.1° |
| C26 | C20 | C21 | C22 | 0.2° | 0.0° |
| C26 | C20 | N19 | C21 | 179.8° | 179.9° |
| C26 | C20 | C21 | H3 | 179.8° | 179.9° |
| C20 | C26 | C25 | H19 | 179.7° | 180.0° |
| N18 | N19 | C20 | C21 | 179.7° | 180.0° |
| C22 | C21 | C20 | N19 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| N19 | C20 | C21 | H3 | 0.0° | 0.0° |
| C20 | N19 | N18 | H18 | 179.1° | 180.0° |
| C20 | C21 | C22 | H4 | 179.7° | 180.0° |
| H1 | C10 | C09 | H15 | 1.0° | 0.3° |
| H2 | C13 | C14 | H16 | 0.6° | 0.0° |
| H3 | C21 | C22 | H4 | 0.3° | 0.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C03 | H10 | H11 | 120.0° | 120.0° |
| H12 | C04 | H13 | H14 | 120.0° | 119.9° |
