8GJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | N20 | sing | 1.42Å | 1.44Å | |
| N20 | C18 | sing | 1.35Å | 1.38Å | |
| O19 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | C16 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | N13 | sing | 1.46Å | 1.48Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | S22 | sing | 1.81Å | 1.87Å | |
| O25 | S22 | doub | 1.42Å | 1.59Å | |
| N13 | C12 | sing | 1.36Å | 1.37Å | |
| N13 | C26 | sing | 1.35Å | 1.38Å | |
| C12 | C11 | doub | 1.35Å | 1.34Å | |
| O27 | C26 | doub | 1.22Å | 1.23Å | |
| S22 | C23 | sing | 1.81Å | 1.83Å | |
| S22 | O24 | doub | 1.42Å | 1.60Å | |
| C26 | C28 | sing | 1.40Å | 1.44Å | |
| C11 | C10 | sing | 1.41Å | 1.44Å | |
| C28 | C10 | doub | 1.39Å | 1.35Å | |
| C10 | C06 | sing | 1.48Å | 1.48Å | |
| C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.35Å | |
| C07 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.36Å | |
| C01 | O02 | sing | 1.43Å | 1.44Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | N20 | C18 | 114.3° | 120.0° |
| O21 | N20 | H20 | 122.9° | 120.0° |
| N20 | O21 | H21 | 109.5° | 114.0° |
| N20 | C18 | O19 | 122.2° | 120.0° |
| N20 | C18 | C16 | 114.6° | 120.0° |
| C18 | N20 | H20 | 122.9° | 120.0° |
| O19 | C18 | C16 | 123.1° | 120.0° |
| C18 | C16 | C17 | 109.8° | 109.5° |
| C18 | C16 | C15 | 111.9° | 109.5° |
| C18 | C16 | S22 | 107.4° | 109.4° |
| C17 | C16 | C15 | 113.4° | 109.5° |
| C17 | C16 | S22 | 103.3° | 109.4° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| N13 | C14 | C15 | 106.1° | 109.5° |
| C14 | N13 | C12 | 120.6° | 119.5° |
| C14 | N13 | C26 | 117.5° | 119.4° |
| N13 | C14 | H15 | 110.3° | 109.5° |
| N13 | C14 | H16 | 110.3° | 109.5° |
| C14 | C15 | C16 | 116.7° | 109.5° |
| C14 | C15 | H1 | 107.6° | 109.4° |
| C14 | C15 | H2 | 107.6° | 109.5° |
| C15 | C14 | H15 | 110.3° | 109.5° |
| C15 | C14 | H16 | 110.3° | 109.4° |
| C15 | C16 | S22 | 110.5° | 109.5° |
| C16 | C15 | H1 | 107.6° | 109.4° |
| C16 | C15 | H2 | 107.6° | 109.5° |
| C16 | S22 | O25 | 106.3° | 108.6° |
| C16 | S22 | C23 | 108.6° | 101.9° |
| C16 | S22 | O24 | 106.6° | 108.6° |
| O25 | S22 | C23 | 110.1° | 108.6° |
| O25 | S22 | O24 | 117.8° | 119.3° |
| C12 | N13 | C26 | 121.9° | 121.2° |
| N13 | C12 | C11 | 122.5° | 121.0° |
| N13 | C12 | H14 | 118.8° | 119.4° |
| N13 | C26 | O27 | 120.3° | 119.9° |
| N13 | C26 | C28 | 115.6° | 120.2° |
| C12 | C11 | C10 | 118.7° | 119.8° |
| C12 | C11 | H13 | 120.6° | 120.1° |
| C11 | C12 | H14 | 118.8° | 119.6° |
| O27 | C26 | C28 | 124.1° | 119.9° |
| C23 | S22 | O24 | 107.1° | 108.6° |
| S22 | C23 | H17 | 109.5° | 109.5° |
| S22 | C23 | H18 | 109.4° | 109.5° |
| S22 | C23 | H19 | 109.4° | 109.5° |
| C26 | C28 | C10 | 122.7° | 119.1° |
| C26 | C28 | H6 | 118.6° | 120.5° |
| C11 | C10 | C28 | 118.6° | 118.9° |
| C11 | C10 | C06 | 118.9° | 120.6° |
| C10 | C11 | H13 | 120.7° | 120.1° |
| C28 | C10 | C06 | 122.5° | 120.5° |
| C10 | C28 | H6 | 118.6° | 120.5° |
| C10 | C06 | C05 | 121.4° | 120.1° |
| C10 | C06 | C07 | 122.5° | 120.1° |
| C06 | C05 | C04 | 122.1° | 120.0° |
| C05 | C06 | C07 | 116.1° | 119.8° |
| C06 | C05 | H11 | 119.0° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C05 | C04 | H10 | 120.0° | 120.0° |
| C04 | C05 | H11 | 119.0° | 120.0° |
| C06 | C07 | F08 | 120.9° | 120.1° |
| C06 | C07 | C09 | 123.1° | 119.9° |
| C04 | C03 | C09 | 118.8° | 120.2° |
| C04 | C03 | O02 | 117.6° | 119.9° |
| C03 | C04 | H10 | 120.0° | 119.9° |
| F08 | C07 | C09 | 116.1° | 120.1° |
| C07 | C09 | C03 | 120.0° | 120.1° |
| C07 | C09 | H12 | 120.0° | 120.0° |
| C09 | C03 | O02 | 123.6° | 119.9° |
| C03 | C09 | H12 | 120.0° | 120.0° |
| C03 | O02 | C01 | 122.0° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H5 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.4° |
| H17 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | N20 | C18 | H20 | 180.0° | 179.9° |
| O21 | N20 | C18 | O19 | 0.2° | 0.1° |
| O21 | N20 | C18 | C16 | 179.9° | 180.0° |
| N20 | C18 | O19 | C16 | 180.0° | 179.9° |
| N20 | C18 | C16 | C17 | 3.2° | 74.9° |
| N20 | C18 | C16 | C15 | 123.6° | 165.0° |
| N20 | C18 | C16 | S22 | 114.9° | 45.0° |
| C18 | N20 | O21 | H21 | 0.1° | 180.0° |
| O19 | C18 | C16 | C17 | 176.8° | 105.0° |
| O19 | C18 | C16 | C15 | 56.4° | 15.1° |
| O19 | C18 | C16 | S22 | 65.1° | 135.1° |
| O19 | C18 | N20 | H20 | 179.9° | 180.0° |
| C18 | C16 | C17 | C15 | 126.0° | 120.0° |
| C18 | C16 | C17 | S22 | 114.4° | 120.0° |
| C18 | C16 | C15 | C14 | 59.2° | 174.4° |
| C18 | C16 | C15 | S22 | 119.6° | 120.0° |
| C18 | C16 | S22 | O25 | 50.9° | 178.0° |
| C18 | C16 | S22 | C23 | 67.6° | 63.5° |
| C18 | C16 | S22 | O24 | 177.3° | 50.9° |
| C18 | C16 | C15 | H1 | 179.7° | 65.7° |
| C18 | C16 | C15 | H2 | 61.8° | 54.4° |
| C18 | C16 | C17 | H3 | 180.0° | 180.0° |
| C18 | C16 | C17 | H4 | 60.0° | 60.0° |
| C18 | C16 | C17 | H5 | 60.0° | 60.0° |
| C16 | C18 | N20 | H20 | 0.1° | 0.1° |
| C17 | C16 | C15 | C14 | 65.7° | 54.4° |
| C17 | C16 | C15 | S22 | 115.5° | 120.0° |
| C17 | C16 | S22 | O25 | 65.2° | 62.1° |
| C17 | C16 | S22 | C23 | 176.3° | 176.5° |
| C17 | C16 | S22 | O24 | 61.2° | 69.1° |
| C17 | C16 | C15 | H1 | 55.4° | 174.3° |
| C17 | C16 | C15 | H2 | 173.3° | 65.6° |
| C16 | C17 | H3 | H4 | 120.0° | 120.1° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| N13 | C14 | C15 | H15 | 119.4° | 120.0° |
| N13 | C14 | C15 | H16 | 119.5° | 120.0° |
| N13 | C14 | C15 | C16 | 174.2° | 174.4° |
| C14 | N13 | C12 | C26 | 179.3° | 179.8° |
| C14 | N13 | C12 | C11 | 179.6° | 180.0° |
| C14 | N13 | C26 | O27 | 0.4° | 0.1° |
| C14 | N13 | C26 | C28 | 179.7° | 180.0° |
| N13 | C14 | C15 | H1 | 53.2° | 65.6° |
| N13 | C14 | C15 | H2 | 64.8° | 54.4° |
| C14 | N13 | C12 | H14 | 0.4° | 0.0° |
| N13 | C14 | H15 | H16 | 121.6° | 120.0° |
| C14 | C15 | C16 | H1 | 121.0° | 119.9° |
| C14 | C15 | C16 | H2 | 121.0° | 120.0° |
| C14 | C15 | C16 | S22 | 178.9° | 65.6° |
| C15 | C14 | N13 | C12 | 88.5° | 90.0° |
| C15 | C14 | N13 | C26 | 90.8° | 89.7° |
| C14 | C15 | H1 | H2 | 116.7° | 120.0° |
| C15 | C14 | H15 | H16 | 121.6° | 120.0° |
| C15 | C16 | S22 | O25 | 173.2° | 58.0° |
| C15 | C16 | S22 | C23 | 54.7° | 56.5° |
| C15 | C16 | S22 | O24 | 60.4° | 170.9° |
| C16 | C15 | H1 | H2 | 116.7° | 120.0° |
| C15 | C16 | C17 | H3 | 54.0° | 60.0° |
| C15 | C16 | C17 | H4 | 174.0° | 180.0° |
| C15 | C16 | C17 | H5 | 66.0° | 60.0° |
| C16 | C15 | C14 | H15 | 66.4° | 65.5° |
| C16 | C15 | C14 | H16 | 54.7° | 54.5° |
| C16 | S22 | O25 | C23 | 117.5° | 110.0° |
| C16 | S22 | O25 | O24 | 119.3° | 125.0° |
| C16 | S22 | C23 | O24 | 114.7° | 114.4° |
| S22 | C16 | C15 | H1 | 60.1° | 54.3° |
| S22 | C16 | C15 | H2 | 57.8° | 174.4° |
| S22 | C16 | C17 | H3 | 65.6° | 60.0° |
| S22 | C16 | C17 | H4 | 54.3° | 60.0° |
| S22 | C16 | C17 | H5 | 174.4° | 180.0° |
| C16 | S22 | C23 | H17 | 180.0° | 60.0° |
| C16 | S22 | C23 | H18 | 60.0° | 180.0° |
| C16 | S22 | C23 | H19 | 60.0° | 60.0° |
| O25 | S22 | C23 | O24 | 129.2° | 131.1° |
| O25 | S22 | C23 | H17 | 64.0° | 174.5° |
| O25 | S22 | C23 | H18 | 176.1° | 65.5° |
| O25 | S22 | C23 | H19 | 56.1° | 54.4° |
| N13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C12 | N13 | C26 | O27 | 179.7° | 179.7° |
| C12 | N13 | C26 | C28 | 0.4° | 0.2° |
| N13 | C12 | C11 | C10 | 0.0° | 0.1° |
| N13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | N13 | C14 | H15 | 31.0° | 30.0° |
| C12 | N13 | C14 | H16 | 152.1° | 150.0° |
| C26 | N13 | C12 | C11 | 0.3° | 0.2° |
| N13 | C26 | O27 | C28 | 179.9° | 179.9° |
| N13 | C26 | C28 | C10 | 0.3° | 0.1° |
| N13 | C26 | C28 | H6 | 179.7° | 180.0° |
| C26 | N13 | C12 | H14 | 179.7° | 179.7° |
| C26 | N13 | C14 | H15 | 149.7° | 150.3° |
| C26 | N13 | C14 | H16 | 28.6° | 30.2° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | C28 | 0.1° | 0.4° |
| C12 | C11 | C10 | C06 | 179.7° | 180.0° |
| O27 | C26 | C28 | C10 | 179.8° | 180.0° |
| O27 | C26 | C28 | H6 | 0.1° | 0.1° |
| S22 | C23 | H17 | H18 | 120.0° | 120.0° |
| S22 | C23 | H17 | H19 | 120.0° | 120.0° |
| S22 | C23 | H18 | H19 | 119.9° | 120.0° |
| O24 | S22 | C23 | H17 | 65.2° | 54.4° |
| O24 | S22 | C23 | H18 | 54.7° | 65.6° |
| O24 | S22 | C23 | H19 | 174.7° | 174.5° |
| C26 | C28 | C10 | C11 | 0.0° | 0.4° |
| C26 | C28 | C10 | H6 | 180.0° | 180.0° |
| C26 | C28 | C10 | C06 | 179.5° | 180.0° |
| C11 | C10 | C28 | C06 | 179.5° | 179.7° |
| C11 | C10 | C06 | C05 | 41.6° | 74.7° |
| C11 | C10 | C06 | C07 | 137.8° | 105.3° |
| C11 | C10 | C28 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C28 | C10 | C06 | C05 | 138.9° | 105.0° |
| C28 | C10 | C06 | C07 | 41.7° | 75.1° |
| C28 | C10 | C11 | H13 | 179.9° | 179.7° |
| C10 | C06 | C05 | C07 | 179.5° | 179.9° |
| C10 | C06 | C05 | C04 | 179.8° | 180.0° |
| C10 | C06 | C07 | F08 | 0.4° | 0.0° |
| C10 | C06 | C07 | C09 | 179.8° | 179.9° |
| C06 | C10 | C28 | H6 | 0.5° | 0.0° |
| C10 | C06 | C05 | H11 | 0.2° | 0.0° |
| C06 | C10 | C11 | H13 | 0.3° | 0.1° |
| C06 | C05 | C04 | H11 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | C06 | C07 | F08 | 179.9° | 179.9° |
| C05 | C06 | C07 | C09 | 0.4° | 0.0° |
| C06 | C05 | C04 | H10 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 0.4° | 0.0° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | C09 | 0.1° | 0.0° |
| C05 | C04 | C03 | O02 | 180.0° | 179.8° |
| C06 | C07 | F08 | C09 | 179.7° | 179.9° |
| C06 | C07 | C09 | C03 | 0.2° | 0.1° |
| C07 | C06 | C05 | H11 | 179.6° | 180.0° |
| C06 | C07 | C09 | H12 | 179.8° | 179.8° |
| C04 | C03 | C09 | C07 | 0.1° | 0.1° |
| C04 | C03 | C09 | O02 | 179.9° | 179.8° |
| C04 | C03 | O02 | C01 | 10.4° | 0.3° |
| C03 | C04 | C05 | H11 | 179.8° | 180.0° |
| C04 | C03 | C09 | H12 | 179.9° | 179.7° |
| F08 | C07 | C09 | C03 | 180.0° | 180.0° |
| F08 | C07 | C09 | H12 | 0.0° | 0.3° |
| C07 | C09 | C03 | H12 | 180.0° | 179.7° |
| C07 | C09 | C03 | O02 | 180.0° | 179.7° |
| C09 | C03 | O02 | C01 | 169.5° | 180.0° |
| C09 | C03 | C04 | H10 | 179.9° | 180.0° |
| C03 | O02 | C01 | H7 | 180.0° | 180.0° |
| C03 | O02 | C01 | H8 | 60.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 0.0° | 0.2° |
| O02 | C03 | C09 | H12 | 0.0° | 0.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| H1 | C15 | C14 | H15 | 172.6° | 54.4° |
| H1 | C15 | C14 | H16 | 66.3° | 174.4° |
| H2 | C15 | C14 | H15 | 54.7° | 174.4° |
| H2 | C15 | C14 | H16 | 175.8° | 65.6° |
| H3 | C17 | H4 | H5 | 120.0° | 119.9° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 0.3° | 0.0° |
| H13 | C11 | C12 | H14 | 0.0° | 0.1° |
| H17 | C23 | H18 | H19 | 120.0° | 120.0° |
| H20 | N20 | O21 | H21 | 179.9° | 0.1° |
