JK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.37Å | 1.47Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.44Å | Aromatic |
| C03 | BR04 | sing | 1.89Å | 1.98Å | |
| C03 | O05 | sing | 1.34Å | 1.45Å | Aromatic |
| C06 | O05 | sing | 1.35Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.51Å | |
| C07 | N09 | sing | 1.35Å | 1.45Å | |
| O08 | C07 | doub | 1.22Å | 1.18Å | |
| N09 | C10 | sing | 1.40Å | 1.44Å | |
| C10 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.78Å | |
| C16 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | N17 | sing | 1.40Å | 1.45Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.46Å | |
| C20 | N17 | sing | 1.47Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.61Å | |
| C21 | N22 | sing | 1.47Å | 1.55Å | |
| N22 | C19 | sing | 1.47Å | 1.47Å | |
| N22 | C23 | sing | 1.47Å | 1.54Å | |
| C24 | C23 | sing | 1.47Å | 1.54Å | |
| C25 | C24 | trip | 1.17Å | 1.32Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 105.7° | 106.7° |
| C01 | C06 | O05 | 108.4° | 108.1° |
| C01 | C06 | C07 | 130.9° | 125.9° |
| C06 | C01 | H01 | 127.2° | 126.7° |
| C01 | C02 | C03 | 111.2° | 107.1° |
| C02 | C01 | H01 | 127.2° | 126.6° |
| C01 | C02 | H02 | 124.4° | 126.4° |
| C02 | C03 | BR04 | 130.2° | 125.6° |
| C02 | C03 | O05 | 104.3° | 108.7° |
| C03 | C02 | H02 | 124.4° | 126.4° |
| BR04 | C03 | O05 | 125.5° | 125.6° |
| C03 | O05 | C06 | 110.4° | 109.4° |
| O05 | C06 | C07 | 120.7° | 125.9° |
| C06 | C07 | N09 | 111.4° | 120.0° |
| C06 | C07 | O08 | 123.9° | 120.0° |
| N09 | C07 | O08 | 124.7° | 120.0° |
| C07 | N09 | C10 | 130.1° | 120.0° |
| C07 | N09 | HN09 | 115.0° | 120.0° |
| N09 | C10 | C16 | 114.3° | 120.1° |
| N09 | C10 | C11 | 124.9° | 120.1° |
| C10 | N09 | HN09 | 114.9° | 120.0° |
| C16 | C10 | C11 | 120.8° | 119.8° |
| C10 | C16 | C14 | 120.3° | 119.8° |
| C10 | C16 | N17 | 119.2° | 120.1° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.2° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 119.2° | 120.2° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| C13 | C14 | CL15 | 121.9° | 120.0° |
| C13 | C14 | C16 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| CL15 | C14 | C16 | 117.9° | 120.0° |
| C14 | C16 | N17 | 120.4° | 120.1° |
| C16 | N17 | C18 | 117.6° | 111.0° |
| C16 | N17 | C20 | 120.9° | 111.0° |
| N17 | C18 | C19 | 113.9° | 109.3° |
| C18 | N17 | C20 | 121.5° | 110.9° |
| N17 | C18 | H18 | 108.0° | 109.6° |
| N17 | C18 | H18A | 107.0° | 109.5° |
| C18 | C19 | N22 | 111.0° | 109.4° |
| C19 | C18 | H18 | 108.0° | 109.5° |
| C19 | C18 | H18A | 107.0° | 109.4° |
| C18 | C19 | H19 | 109.0° | 109.4° |
| C18 | C19 | H19A | 108.6° | 109.5° |
| N17 | C20 | C21 | 115.1° | 109.3° |
| N17 | C20 | H20 | 107.6° | 109.5° |
| N17 | C20 | H20A | 106.4° | 109.5° |
| C20 | C21 | N22 | 114.5° | 109.4° |
| C21 | C20 | H20 | 107.6° | 109.5° |
| C21 | C20 | H20A | 106.4° | 109.5° |
| C20 | C21 | H21 | 107.8° | 109.5° |
| C20 | C21 | H21A | 106.7° | 109.5° |
| C21 | N22 | C19 | 115.0° | 110.9° |
| C21 | N22 | C23 | 116.9° | 111.0° |
| N22 | C21 | H21 | 107.8° | 109.5° |
| N22 | C21 | H21A | 106.7° | 109.5° |
| C19 | N22 | C23 | 117.0° | 111.0° |
| N22 | C19 | H19 | 108.9° | 109.5° |
| N22 | C19 | H19A | 108.6° | 109.6° |
| N22 | C23 | C24 | 118.5° | 109.5° |
| N22 | C23 | H23 | 106.5° | 109.5° |
| N22 | C23 | H23A | 104.5° | 109.5° |
| C23 | C24 | C25 | 120.8° | 179.9° |
| C24 | C23 | H23 | 106.6° | 109.4° |
| C24 | C23 | H23A | 104.4° | 109.4° |
| C24 | C25 | H25 | 180.0° | 180.0° |
| H18 | C18 | H18A | 113.0° | 109.5° |
| H19 | C19 | H19A | 110.7° | 109.5° |
| H20 | C20 | H20A | 114.0° | 109.5° |
| H21 | C21 | H21A | 113.4° | 109.5° |
| H23 | C23 | H23A | 116.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H01 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | O05 | C03 | 0.1° | 0.0° |
| C01 | C06 | O05 | C07 | 179.4° | 179.8° |
| C01 | C06 | C07 | N09 | 176.9° | 180.0° |
| C01 | C06 | C07 | O08 | 2.8° | 0.1° |
| C06 | C01 | C02 | H02 | 179.9° | 180.0° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | BR04 | 179.8° | 180.0° |
| C01 | C02 | C03 | O05 | 0.1° | 0.0° |
| C02 | C01 | C06 | O05 | 0.0° | 0.0° |
| C02 | C01 | C06 | C07 | 179.4° | 179.7° |
| C02 | C03 | BR04 | O05 | 179.9° | 180.0° |
| C02 | C03 | O05 | C06 | 0.1° | 0.0° |
| C03 | C02 | C01 | H01 | 179.9° | 179.7° |
| BR04 | C03 | O05 | C06 | 179.8° | 180.0° |
| BR04 | C03 | C02 | H02 | 0.2° | 0.0° |
| C03 | O05 | C06 | C07 | 179.4° | 179.7° |
| O05 | C03 | C02 | H02 | 179.9° | 180.0° |
| O05 | C06 | C07 | N09 | 2.4° | 0.3° |
| O05 | C06 | C07 | O08 | 177.9° | 179.7° |
| O05 | C06 | C01 | H01 | 179.9° | 179.7° |
| C06 | C07 | N09 | O08 | 179.7° | 179.9° |
| C06 | C07 | N09 | C10 | 178.3° | 174.5° |
| C07 | C06 | C01 | H01 | 0.6° | 0.1° |
| C06 | C07 | N09 | HN09 | 1.6° | 5.6° |
| C07 | N09 | C10 | HN09 | 180.0° | 179.9° |
| C07 | N09 | C10 | C16 | 179.1° | 155.1° |
| C07 | N09 | C10 | C11 | 1.0° | 24.6° |
| O08 | C07 | N09 | C10 | 1.3° | 5.4° |
| O08 | C07 | N09 | HN09 | 178.7° | 174.5° |
| N09 | C10 | C16 | C11 | 179.8° | 179.7° |
| N09 | C10 | C11 | C12 | 179.4° | 180.0° |
| N09 | C10 | C16 | C14 | 178.8° | 179.7° |
| N09 | C10 | C16 | N17 | 2.1° | 0.0° |
| N09 | C10 | C11 | H11 | 0.6° | 0.0° |
| C16 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C16 | C14 | C13 | 1.0° | 0.7° |
| C10 | C16 | C14 | CL15 | 179.9° | 179.7° |
| C10 | C16 | C14 | N17 | 176.7° | 179.6° |
| C10 | C16 | N17 | C18 | 70.1° | 117.5° |
| C10 | C16 | N17 | C20 | 109.0° | 118.8° |
| C16 | C10 | N09 | HN09 | 0.8° | 24.8° |
| C16 | C10 | C11 | H11 | 179.6° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C16 | C14 | 1.0° | 0.7° |
| C11 | C10 | C16 | N17 | 177.8° | 179.7° |
| C11 | C10 | N09 | HN09 | 179.0° | 155.5° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL15 | 179.2° | 180.0° |
| C12 | C13 | C14 | C16 | 0.5° | 0.4° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C13 | C14 | CL15 | C16 | 178.8° | 179.6° |
| C13 | C14 | C16 | N17 | 177.7° | 179.7° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| CL15 | C14 | C16 | N17 | 3.4° | 0.0° |
| CL15 | C14 | C13 | H13 | 0.8° | 0.0° |
| C14 | C16 | N17 | C18 | 106.6° | 62.9° |
| C14 | C16 | N17 | C20 | 74.3° | 60.8° |
| C16 | C14 | C13 | H13 | 179.5° | 179.7° |
| C16 | N17 | C18 | C20 | 179.1° | 123.8° |
| C16 | N17 | C18 | C19 | 154.4° | 176.8° |
| C16 | N17 | C20 | C21 | 175.5° | 176.8° |
| C16 | N17 | C18 | H18 | 85.6° | 63.2° |
| C16 | N17 | C18 | H18A | 36.3° | 56.9° |
| C16 | N17 | C20 | H20 | 64.6° | 56.8° |
| C16 | N17 | C20 | H20A | 58.0° | 63.2° |
| N17 | C18 | C19 | H18 | 120.0° | 120.1° |
| N17 | C18 | C19 | H18A | 118.1° | 119.9° |
| C18 | N17 | C20 | C21 | 3.6° | 59.4° |
| N17 | C18 | C19 | N22 | 58.4° | 58.5° |
| N17 | C18 | H18 | H18A | 118.2° | 120.1° |
| N17 | C18 | C19 | H19 | 178.4° | 178.4° |
| N17 | C18 | C19 | H19A | 60.9° | 61.6° |
| C18 | N17 | C20 | H20 | 116.4° | 179.4° |
| C18 | N17 | C20 | H20A | 121.1° | 60.6° |
| C19 | C18 | N17 | C20 | 26.5° | 59.4° |
| C18 | C19 | N22 | C21 | 60.1° | 59.3° |
| C18 | C19 | N22 | H19 | 120.0° | 119.9° |
| C18 | C19 | N22 | H19A | 119.3° | 120.0° |
| C18 | C19 | N22 | C23 | 157.0° | 176.8° |
| C19 | C18 | H18 | H18A | 118.2° | 120.0° |
| C18 | C19 | H19 | H19A | 119.4° | 120.0° |
| N17 | C20 | C21 | H20 | 120.0° | 120.0° |
| N17 | C20 | C21 | H20A | 117.5° | 120.0° |
| N17 | C20 | C21 | N22 | 2.5° | 58.4° |
| C20 | N17 | C18 | H18 | 93.5° | 60.7° |
| C20 | N17 | C18 | H18A | 144.6° | 179.3° |
| N17 | C20 | H20 | H20A | 117.7° | 120.0° |
| N17 | C20 | C21 | H21 | 122.5° | 61.5° |
| N17 | C20 | C21 | H21A | 115.3° | 178.4° |
| C20 | C21 | N22 | H21 | 120.0° | 120.0° |
| C20 | C21 | N22 | H21A | 117.8° | 120.0° |
| C20 | C21 | N22 | C19 | 28.6° | 59.4° |
| C20 | C21 | N22 | C23 | 171.5° | 176.8° |
| C21 | C20 | H20 | H20A | 117.7° | 120.1° |
| C20 | C21 | H21 | H21A | 117.9° | 120.1° |
| C21 | N22 | C19 | C23 | 142.9° | 123.8° |
| C21 | N22 | C23 | C24 | 108.2° | 170.0° |
| C21 | N22 | C19 | H19 | 179.9° | 179.2° |
| C21 | N22 | C19 | H19A | 59.2° | 60.6° |
| N22 | C21 | C20 | H20 | 117.5° | 178.4° |
| N22 | C21 | C20 | H20A | 120.0° | 61.5° |
| N22 | C21 | H21 | H21A | 118.0° | 120.0° |
| C21 | N22 | C23 | H23 | 131.8° | 70.0° |
| C21 | N22 | C23 | H23A | 7.5° | 50.0° |
| C19 | N22 | C23 | C24 | 109.7° | 66.2° |
| N22 | C19 | C18 | H18 | 61.6° | 61.6° |
| N22 | C19 | C18 | H18A | 176.5° | 178.4° |
| N22 | C19 | H19 | H19A | 119.3° | 120.1° |
| C19 | N22 | C21 | H21 | 91.5° | 60.6° |
| C19 | N22 | C21 | H21A | 146.3° | 179.3° |
| C19 | N22 | C23 | H23 | 10.4° | 53.7° |
| C19 | N22 | C23 | H23A | 134.7° | 173.8° |
| N22 | C23 | C24 | H23 | 120.0° | 120.0° |
| N22 | C23 | C24 | H23A | 115.7° | 120.0° |
| N22 | C23 | C24 | C25 | 83.8° | 9.6° |
| C23 | N22 | C19 | H19 | 37.0° | 56.9° |
| C23 | N22 | C19 | H19A | 83.6° | 63.2° |
| C23 | N22 | C21 | H21 | 51.4° | 63.2° |
| C23 | N22 | C21 | H21A | 70.8° | 56.8° |
| N22 | C23 | H23 | H23A | 116.3° | 120.0° |
| C24 | C23 | H23 | H23A | 116.3° | 119.9° |
| C23 | C24 | C25 | H25 | 90.8° | 179.3° |
| C25 | C24 | C23 | H23 | 156.2° | 110.4° |
| C25 | C24 | C23 | H23A | 31.9° | 129.6° |
| H01 | C01 | C02 | H02 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 58.4° | 58.3° |
| H18 | C18 | C19 | H19A | 179.1° | 178.4° |
| H18A | C18 | C19 | H19 | 63.5° | 61.7° |
| H18A | C18 | C19 | H19A | 57.2° | 58.4° |
| H20 | C20 | C21 | H21 | 2.5° | 58.4° |
| H20 | C20 | C21 | H21A | 124.7° | 61.7° |
| H20A | C20 | C21 | H21 | 120.0° | 178.5° |
| H20A | C20 | C21 | H21A | 2.2° | 58.4° |
