KQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C09 | sing | 1.51Å | 1.56Å | |
| C11 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | N12 | sing | 1.47Å | 1.46Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| S23 | C22 | sing | 1.76Å | 1.69Å | Aromatic |
| S23 | C19 | sing | 1.76Å | 1.65Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.41Å | Aromatic |
| C14 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
| C22 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.52Å | |
| C18 | N17 | doub | 1.32Å | 1.31Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.39Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C07 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| N16 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 112.5° | 117.0° |
| O02 | C01 | H11 | 109.5° | 109.4° |
| O02 | C01 | H12 | 109.5° | 109.5° |
| O02 | C01 | H13 | 109.4° | 109.4° |
| O02 | C03 | C04 | 121.5° | 120.0° |
| O02 | C03 | C08 | 118.0° | 120.1° |
| C03 | C04 | C05 | 119.9° | 119.9° |
| C04 | C03 | C08 | 120.5° | 119.9° |
| C03 | C04 | H14 | 120.0° | 120.1° |
| C04 | C05 | C06 | 120.0° | 120.1° |
| C05 | C04 | H14 | 120.0° | 120.0° |
| C04 | C05 | H15 | 120.0° | 120.0° |
| C03 | C08 | C07 | 118.3° | 119.9° |
| C03 | C08 | H17 | 120.8° | 120.0° |
| C05 | C06 | C07 | 119.1° | 120.1° |
| C05 | C06 | C09 | 122.4° | 120.0° |
| C06 | C05 | H15 | 120.0° | 119.9° |
| C08 | C07 | C06 | 122.1° | 120.1° |
| C08 | C07 | H16 | 119.0° | 120.0° |
| C07 | C08 | H17 | 120.8° | 120.0° |
| C07 | C06 | C09 | 118.3° | 119.9° |
| C06 | C07 | H16 | 118.9° | 119.9° |
| C06 | C09 | C11 | 107.7° | 117.6° |
| C06 | C09 | N12 | 115.6° | 115.6° |
| C06 | C09 | C10 | 135.9° | 117.5° |
| C09 | C11 | C10 | 60.0° | 60.0° |
| C11 | C09 | N12 | 106.2° | 117.5° |
| C11 | C09 | C10 | 59.4° | 60.0° |
| C09 | C11 | H18 | 120.0° | 117.5° |
| C09 | C11 | H19 | 120.0° | 117.5° |
| C11 | C10 | C09 | 60.5° | 60.0° |
| C11 | C10 | H1 | 119.9° | 117.5° |
| C11 | C10 | H2 | 119.9° | 117.5° |
| C10 | C11 | H18 | 120.0° | 117.5° |
| C10 | C11 | H19 | 120.0° | 117.5° |
| N12 | C09 | C10 | 108.5° | 117.5° |
| C09 | N12 | C13 | 117.9° | 111.0° |
| C09 | N12 | H3 | 107.3° | 111.0° |
| C09 | C10 | H1 | 119.9° | 117.5° |
| C09 | C10 | H2 | 119.9° | 117.5° |
| N12 | C13 | C14 | 106.9° | 109.4° |
| C13 | N12 | H3 | 107.4° | 111.0° |
| N12 | C13 | H5 | 110.1° | 109.5° |
| N12 | C13 | H6 | 110.1° | 109.5° |
| C13 | C14 | C15 | 127.7° | 126.1° |
| C13 | C14 | C18 | 127.0° | 126.1° |
| C14 | C13 | H5 | 110.1° | 109.5° |
| C14 | C13 | H6 | 110.1° | 109.4° |
| C22 | S23 | C19 | 100.6° | 91.0° |
| S23 | C22 | C21 | 105.3° | 109.7° |
| S23 | C22 | H10 | 127.4° | 125.1° |
| S23 | C19 | C18 | 124.7° | 125.3° |
| S23 | C19 | C20 | 105.7° | 109.4° |
| C15 | C14 | C18 | 105.2° | 107.8° |
| C14 | C15 | N16 | 106.5° | 108.1° |
| C14 | C15 | H7 | 126.7° | 125.9° |
| C14 | C18 | C19 | 127.0° | 126.0° |
| C14 | C18 | N17 | 107.0° | 107.9° |
| C15 | N16 | N17 | 110.7° | 108.2° |
| N16 | C15 | H7 | 126.7° | 126.0° |
| C15 | N16 | H20 | 124.7° | 126.0° |
| C22 | C21 | C20 | 113.7° | 115.1° |
| C22 | C21 | H9 | 123.1° | 122.4° |
| C21 | C22 | H10 | 127.4° | 125.1° |
| C19 | C18 | N17 | 125.6° | 126.1° |
| C18 | C19 | C20 | 129.5° | 125.3° |
| C18 | N17 | N16 | 110.4° | 108.1° |
| C19 | C20 | C21 | 114.7° | 114.7° |
| C19 | C20 | H8 | 122.6° | 122.6° |
| N17 | N16 | H20 | 124.6° | 125.9° |
| C21 | C20 | H8 | 122.7° | 122.7° |
| C20 | C21 | H9 | 123.2° | 122.5° |
| H1 | C10 | H2 | 109.5° | 115.6° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 16.1° | 0.3° |
| C01 | O02 | C03 | C08 | 164.9° | 180.0° |
| O02 | C01 | H11 | H12 | 120.0° | 120.0° |
| O02 | C01 | H11 | H13 | 120.0° | 120.0° |
| O02 | C01 | H12 | H13 | 120.0° | 120.0° |
| O02 | C03 | C04 | C08 | 179.0° | 179.7° |
| O02 | C03 | C04 | C05 | 179.6° | 179.7° |
| O02 | C03 | C08 | C07 | 179.4° | 179.7° |
| C03 | O02 | C01 | H11 | 180.0° | 60.0° |
| C03 | O02 | C01 | H12 | 60.0° | 60.0° |
| C03 | O02 | C01 | H13 | 60.0° | 180.0° |
| O02 | C03 | C04 | H14 | 0.4° | 0.3° |
| O02 | C03 | C08 | H17 | 0.6° | 0.3° |
| C03 | C04 | C05 | H14 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.2° | 0.1° |
| C04 | C03 | C08 | C07 | 0.3° | 0.0° |
| C03 | C04 | C05 | H15 | 178.8° | 180.0° |
| C04 | C03 | C08 | H17 | 179.7° | 180.0° |
| C05 | C04 | C03 | C08 | 0.6° | 0.0° |
| C04 | C05 | C06 | H15 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 1.5° | 0.1° |
| C04 | C05 | C06 | C09 | 176.8° | 180.0° |
| C03 | C08 | C07 | H17 | 180.0° | 180.0° |
| C03 | C08 | C07 | C06 | 0.7° | 0.0° |
| C08 | C03 | C04 | H14 | 179.4° | 180.0° |
| C03 | C08 | C07 | H16 | 179.3° | 180.0° |
| C05 | C06 | C07 | C08 | 1.3° | 0.1° |
| C05 | C06 | C07 | C09 | 175.4° | 179.9° |
| C05 | C06 | C09 | C11 | 27.4° | 137.8° |
| C05 | C06 | C09 | N12 | 91.1° | 7.9° |
| C05 | C06 | C09 | C10 | 91.5° | 153.6° |
| C06 | C05 | C04 | H14 | 178.8° | 179.9° |
| C05 | C06 | C07 | H16 | 178.7° | 180.0° |
| C08 | C07 | C06 | H16 | 180.0° | 180.0° |
| C08 | C07 | C06 | C09 | 176.7° | 180.0° |
| C07 | C06 | C09 | C11 | 147.8° | 42.1° |
| C07 | C06 | C09 | N12 | 93.7° | 172.2° |
| C07 | C06 | C09 | C10 | 83.8° | 26.5° |
| C07 | C06 | C05 | H15 | 178.5° | 180.0° |
| C06 | C07 | C08 | H17 | 179.3° | 180.0° |
| C06 | C09 | C11 | N12 | 124.4° | 145.1° |
| C06 | C09 | C11 | C10 | 133.4° | 107.4° |
| C06 | C09 | N12 | C10 | 178.1° | 145.6° |
| C06 | C09 | N12 | C13 | 57.2° | 174.6° |
| C06 | C09 | C10 | H1 | 166.2° | 0.0° |
| C06 | C09 | C10 | H2 | 25.5° | 145.0° |
| C06 | C09 | N12 | H3 | 64.0° | 61.4° |
| C09 | C06 | C05 | H15 | 3.2° | 0.1° |
| C09 | C06 | C07 | H16 | 3.3° | 0.1° |
| C06 | C09 | C11 | H18 | 117.1° | 0.1° |
| C06 | C09 | C11 | H19 | 23.9° | 145.0° |
| C09 | C11 | C10 | H18 | 109.5° | 107.5° |
| C09 | C11 | C10 | H19 | 109.5° | 107.5° |
| C11 | C09 | N12 | C10 | 62.5° | 68.6° |
| C11 | C09 | N12 | C13 | 176.6° | 28.8° |
| C09 | C11 | C10 | H1 | 109.6° | 107.5° |
| C09 | C11 | C10 | H2 | 109.6° | 107.5° |
| C11 | C09 | N12 | H3 | 55.4° | 152.8° |
| C09 | C11 | H18 | H19 | 144.7° | 145.6° |
| C11 | C10 | H1 | H2 | 144.5° | 145.7° |
| C10 | C11 | H18 | H19 | 144.7° | 145.7° |
| C09 | N12 | C13 | H3 | 121.2° | 123.9° |
| C09 | N12 | C13 | C14 | 118.3° | 177.5° |
| N12 | C09 | C10 | H1 | 11.3° | 145.0° |
| N12 | C09 | C10 | H2 | 152.1° | 0.0° |
| C09 | N12 | C13 | H5 | 1.2° | 62.5° |
| C09 | N12 | C13 | H6 | 122.1° | 57.6° |
| N12 | C09 | C11 | H18 | 7.3° | 145.0° |
| N12 | C09 | C11 | H19 | 148.3° | 0.1° |
| C10 | C09 | N12 | C13 | 120.9° | 39.7° |
| C09 | C10 | H1 | H2 | 144.4° | 145.7° |
| C10 | C09 | N12 | H3 | 117.9° | 84.3° |
| N12 | C13 | C14 | H5 | 119.6° | 120.0° |
| N12 | C13 | C14 | H6 | 119.6° | 120.0° |
| N12 | C13 | C14 | C15 | 24.8° | 100.0° |
| N12 | C13 | C14 | C18 | 150.4° | 80.0° |
| N12 | C13 | H5 | H6 | 121.2° | 120.0° |
| C13 | C14 | C15 | C18 | 176.1° | 180.0° |
| C13 | C14 | C15 | N16 | 177.8° | 180.0° |
| C13 | C14 | C18 | C19 | 7.1° | 0.1° |
| C13 | C14 | C18 | N17 | 179.4° | 180.0° |
| C14 | C13 | N12 | H3 | 120.5° | 53.6° |
| C14 | C13 | H5 | H6 | 121.2° | 120.0° |
| C13 | C14 | C15 | H7 | 2.2° | 0.2° |
| S23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C22 | S23 | C19 | C18 | 177.0° | 179.8° |
| C22 | S23 | C19 | C20 | 0.8° | 0.3° |
| S23 | C22 | C21 | C20 | 1.8° | 0.0° |
| S23 | C22 | C21 | H9 | 178.2° | 179.9° |
| S23 | C19 | C18 | C14 | 20.0° | 34.9° |
| C19 | S23 | C22 | C21 | 1.5° | 0.2° |
| S23 | C19 | C18 | C20 | 177.2° | 179.9° |
| S23 | C19 | C18 | N17 | 152.3° | 145.2° |
| S23 | C19 | C20 | C21 | 0.2° | 0.4° |
| S23 | C19 | C20 | H8 | 179.7° | 179.9° |
| C19 | S23 | C22 | H10 | 178.5° | 179.9° |
| C14 | C15 | N16 | H7 | 180.0° | 179.8° |
| C15 | C14 | C18 | C19 | 176.8° | 179.9° |
| C15 | C14 | C18 | N17 | 3.3° | 0.0° |
| C14 | C15 | N16 | N17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H5 | 144.4° | 140.0° |
| C15 | C14 | C13 | H6 | 94.7° | 20.0° |
| C14 | C15 | N16 | H20 | 179.7° | 179.7° |
| C18 | C14 | C15 | N16 | 1.8° | 0.0° |
| C14 | C18 | C19 | N17 | 172.4° | 179.9° |
| C14 | C18 | C19 | C20 | 162.8° | 145.0° |
| C14 | C18 | N17 | N16 | 3.6° | 0.0° |
| C18 | C14 | C13 | H5 | 30.8° | 40.0° |
| C18 | C14 | C13 | H6 | 90.0° | 160.0° |
| C18 | C14 | C15 | H7 | 178.2° | 179.8° |
| C15 | N16 | N17 | C18 | 2.6° | 0.1° |
| C15 | N16 | N17 | H20 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 1.4° | 0.3° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C22 | C21 | C20 | H8 | 178.6° | 180.0° |
| C19 | C18 | N17 | N16 | 177.2° | 180.0° |
| C18 | C19 | C20 | C21 | 177.8° | 179.7° |
| C18 | C19 | C20 | H8 | 2.2° | 0.0° |
| N17 | C18 | C19 | C20 | 24.9° | 34.9° |
| C18 | N17 | N16 | H20 | 177.4° | 179.7° |
| C19 | C20 | C21 | H8 | 180.0° | 179.7° |
| C19 | C20 | C21 | H9 | 178.6° | 179.8° |
| N17 | N16 | C15 | H7 | 179.7° | 179.7° |
| C20 | C21 | C22 | H10 | 178.2° | 179.9° |
| H1 | C10 | C11 | H18 | 0.1° | 0.0° |
| H1 | C10 | C11 | H19 | 140.9° | 145.0° |
| H2 | C10 | C11 | H18 | 140.9° | 145.0° |
| H2 | C10 | C11 | H19 | 0.1° | 0.0° |
| H3 | N12 | C13 | H5 | 120.0° | 173.6° |
| H3 | N12 | C13 | H6 | 0.9° | 66.3° |
| H7 | C15 | N16 | H20 | 0.3° | 0.1° |
| H8 | C20 | C21 | H9 | 1.4° | 0.1° |
| H9 | C21 | C22 | H10 | 1.8° | 0.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.1° |
| H14 | C04 | C05 | H15 | 1.2° | 0.0° |
| H16 | C07 | C08 | H17 | 0.7° | 0.0° |
