KRJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | trip | 1.14Å | 1.16Å | |
C02 | C03 | sing | 1.43Å | 1.43Å | |
C03 | N07 | sing | 1.34Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
H04 | C04 | sing | 1.08Å | 1.08Å | |
C04 | N05 | sing | 1.35Å | 1.38Å | Aromatic |
C06 | N05 | sing | 1.37Å | 1.33Å | Aromatic |
N05 | HN05 | sing | 0.97Å | 1.00Å | |
N07 | C06 | doub | 1.31Å | 1.33Å | Aromatic |
C06 | C08 | sing | 1.48Å | 1.49Å | |
N10 | C08 | sing | 1.35Å | 1.34Å | |
C08 | O09 | doub | 1.22Å | 1.23Å | |
HN10 | N10 | sing | 0.97Å | 1.00Å | |
N10 | C11 | sing | 1.40Å | 1.42Å | |
C16 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
C14 | C23 | sing | 1.51Å | 1.54Å | |
C16 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
H15 | C15 | sing | 1.08Å | 1.08Å | |
C17 | C16 | sing | 1.48Å | 1.49Å | |
C22 | C17 | sing | 1.50Å | 1.53Å | |
C18 | C17 | doub | 1.31Å | 1.35Å | |
C19 | C18 | sing | 1.50Å | 1.52Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C20 | C19 | sing | 1.53Å | 1.54Å | |
H19A | C19 | sing | 1.09Å | 1.10Å | |
H19 | C19 | sing | 1.09Å | 1.10Å | |
H20A | C20 | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | C21 | sing | 1.53Å | 1.53Å | |
H21A | C21 | sing | 1.09Å | 1.10Å | |
H21 | C21 | sing | 1.09Å | 1.10Å | |
C21 | C22 | sing | 1.53Å | 1.54Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C28 | C23 | sing | 1.53Å | 1.56Å | |
C23 | C24 | sing | 1.53Å | 1.56Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
H24 | C24 | sing | 1.09Å | 1.10Å | |
C24 | C25 | sing | 1.53Å | 1.54Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
H25A | C25 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C25 | N26 | sing | 1.47Å | 1.46Å | |
C27 | N26 | sing | 1.47Å | 1.46Å | |
N26 | HN26 | sing | 1.01Å | 1.00Å | |
H27 | C27 | sing | 1.09Å | 1.10Å | |
C28 | C27 | sing | 1.53Å | 1.55Å | |
C27 | H27A | sing | 1.09Å | 1.10Å | |
H28 | C28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N01 | C02 | C03 | 179.4° | 180.0° |
C02 | C03 | N07 | 122.1° | 126.2° |
C02 | C03 | C04 | 128.8° | 126.2° |
N07 | C03 | C04 | 109.1° | 107.7° |
C03 | N07 | C06 | 105.1° | 109.1° |
C03 | C04 | H04 | 127.2° | 126.5° |
C03 | C04 | N05 | 105.6° | 106.8° |
H04 | C04 | N05 | 127.2° | 126.7° |
C04 | N05 | C06 | 108.1° | 107.5° |
C04 | N05 | HN05 | 125.9° | 126.1° |
C06 | N05 | HN05 | 126.0° | 126.3° |
N05 | C06 | N07 | 112.1° | 108.9° |
N05 | C06 | C08 | 119.3° | 125.5° |
N07 | C06 | C08 | 128.5° | 125.6° |
C06 | C08 | N10 | 113.5° | 120.0° |
C06 | C08 | O09 | 120.0° | 120.0° |
N10 | C08 | O09 | 126.5° | 120.0° |
C08 | N10 | HN10 | 115.8° | 120.0° |
C08 | N10 | C11 | 128.3° | 120.0° |
HN10 | N10 | C11 | 115.9° | 120.0° |
N10 | C11 | C16 | 122.1° | 120.2° |
N10 | C11 | C12 | 118.2° | 120.1° |
C16 | C11 | C12 | 119.6° | 119.7° |
C11 | C16 | C15 | 119.1° | 119.6° |
C11 | C16 | C17 | 121.1° | 120.2° |
C11 | C12 | H12 | 119.6° | 120.0° |
C11 | C12 | C13 | 120.7° | 120.0° |
H12 | C12 | C13 | 119.6° | 120.0° |
C12 | C13 | C14 | 121.6° | 120.4° |
C12 | C13 | H13 | 119.2° | 119.8° |
C14 | C13 | H13 | 119.2° | 119.8° |
C13 | C14 | C15 | 118.5° | 120.3° |
C13 | C14 | C23 | 113.9° | 119.9° |
C15 | C14 | C23 | 127.5° | 119.8° |
C14 | C15 | C16 | 120.5° | 119.9° |
C14 | C15 | H15 | 119.8° | 120.0° |
C14 | C23 | C28 | 118.0° | 109.5° |
C14 | C23 | C24 | 112.5° | 109.5° |
C14 | C23 | H23 | 102.6° | 109.5° |
C16 | C15 | H15 | 119.8° | 120.0° |
C15 | C16 | C17 | 119.8° | 120.2° |
C16 | C17 | C22 | 118.5° | 118.1° |
C16 | C17 | C18 | 120.7° | 118.1° |
C22 | C17 | C18 | 119.0° | 123.9° |
C17 | C22 | C21 | 114.8° | 110.0° |
C17 | C22 | H22A | 107.8° | 109.1° |
C17 | C22 | H22 | 107.7° | 109.7° |
C17 | C18 | C19 | 125.0° | 123.9° |
C17 | C18 | H18 | 117.5° | 118.1° |
C19 | C18 | H18 | 117.5° | 118.1° |
C18 | C19 | C20 | 112.2° | 110.1° |
C18 | C19 | H19A | 108.6° | 109.4° |
C18 | C19 | H19 | 108.6° | 109.4° |
C20 | C19 | H19A | 108.6° | 109.3° |
C20 | C19 | H19 | 108.6° | 109.3° |
C19 | C20 | H20A | 109.3° | 109.6° |
C19 | C20 | H20 | 109.3° | 109.6° |
C19 | C20 | C21 | 110.0° | 108.5° |
H19A | C19 | H19 | 110.4° | 109.2° |
H20A | C20 | H20 | 109.7° | 109.7° |
H20A | C20 | C21 | 109.3° | 109.8° |
H20 | C20 | C21 | 109.3° | 109.6° |
C20 | C21 | H21A | 108.6° | 109.6° |
C20 | C21 | H21 | 108.6° | 109.6° |
C20 | C21 | C22 | 112.0° | 108.4° |
H21A | C21 | H21 | 110.3° | 109.8° |
H21A | C21 | C22 | 108.7° | 109.6° |
H21 | C21 | C22 | 108.6° | 109.8° |
C21 | C22 | H22A | 107.7° | 109.4° |
C21 | C22 | H22 | 107.8° | 109.4° |
H22A | C22 | H22 | 111.1° | 109.3° |
C28 | C23 | C24 | 114.8° | 109.1° |
C28 | C23 | H23 | 99.4° | 109.6° |
C23 | C28 | C27 | 117.0° | 109.3° |
C23 | C28 | H28 | 107.0° | 109.6° |
C23 | C28 | H28A | 107.0° | 109.6° |
C24 | C23 | H23 | 107.1° | 109.5° |
C23 | C24 | H24 | 107.6° | 109.5° |
C23 | C24 | C25 | 115.2° | 109.3° |
C23 | C24 | H24A | 107.6° | 109.5° |
H24 | C24 | C25 | 107.6° | 109.5° |
H24 | C24 | H24A | 111.3° | 109.5° |
C25 | C24 | H24A | 107.6° | 109.5° |
C24 | C25 | H25A | 110.2° | 109.5° |
C24 | C25 | H25 | 110.2° | 109.5° |
C24 | C25 | N26 | 107.4° | 109.5° |
H25A | C25 | H25 | 108.8° | 109.5° |
H25A | C25 | N26 | 110.2° | 109.4° |
H25 | C25 | N26 | 110.1° | 109.4° |
C25 | N26 | C27 | 105.1° | 111.2° |
C25 | N26 | HN26 | 111.0° | 111.0° |
C27 | N26 | HN26 | 111.0° | 111.0° |
N26 | C27 | H27 | 109.4° | 109.5° |
N26 | C27 | C28 | 109.6° | 109.5° |
N26 | C27 | H27A | 109.5° | 109.5° |
H27 | C27 | C28 | 109.5° | 109.5° |
H27 | C27 | H27A | 109.5° | 109.5° |
C28 | C27 | H27A | 109.4° | 109.4° |
C27 | C28 | H28 | 107.1° | 109.5° |
C27 | C28 | H28A | 107.0° | 109.4° |
H28 | C28 | H28A | 111.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | C03 | N07 | 10.3° | 101.2° |
N01 | C02 | C03 | C04 | 169.3° | 79.1° |
C02 | C03 | N07 | C04 | 179.7° | 179.8° |
C02 | C03 | C04 | H04 | 0.1° | 0.0° |
C02 | C03 | C04 | N05 | 179.9° | 180.0° |
C02 | C03 | N07 | C06 | 180.0° | 179.8° |
N07 | C03 | C04 | H04 | 179.8° | 179.8° |
N07 | C03 | C04 | N05 | 0.2° | 0.2° |
C03 | N07 | C06 | N05 | 0.4° | 0.4° |
C03 | N07 | C06 | C08 | 177.5° | 179.8° |
C03 | C04 | H04 | N05 | 180.0° | 180.0° |
C03 | C04 | N05 | C06 | 0.0° | 0.0° |
C03 | C04 | N05 | HN05 | 180.0° | 180.0° |
C04 | C03 | N07 | C06 | 0.3° | 0.4° |
H04 | C04 | N05 | C06 | 180.0° | 180.0° |
H04 | C04 | N05 | HN05 | 0.0° | 0.1° |
C04 | N05 | C06 | HN05 | 180.0° | 179.9° |
C04 | N05 | C06 | N07 | 0.2° | 0.2° |
C04 | N05 | C06 | C08 | 177.7° | 180.0° |
N05 | C06 | N07 | C08 | 177.2° | 179.8° |
N05 | C06 | C08 | N10 | 169.2° | 180.0° |
N05 | C06 | C08 | O09 | 10.0° | 0.0° |
HN05 | N05 | C06 | N07 | 179.8° | 179.8° |
HN05 | N05 | C06 | C08 | 2.3° | 0.0° |
N07 | C06 | C08 | N10 | 13.8° | 0.2° |
N07 | C06 | C08 | O09 | 167.0° | 179.7° |
C06 | C08 | N10 | O09 | 179.1° | 180.0° |
C06 | C08 | N10 | HN10 | 4.8° | 5.5° |
C06 | C08 | N10 | C11 | 175.2° | 174.5° |
C08 | N10 | HN10 | C11 | 180.0° | 180.0° |
C08 | N10 | C11 | C16 | 171.8° | 154.9° |
C08 | N10 | C11 | C12 | 11.4° | 24.8° |
O09 | C08 | N10 | HN10 | 174.3° | 174.5° |
O09 | C08 | N10 | C11 | 5.7° | 5.5° |
HN10 | N10 | C11 | C16 | 8.2° | 25.1° |
HN10 | N10 | C11 | C12 | 168.6° | 155.1° |
N10 | C11 | C16 | C12 | 176.8° | 179.7° |
N10 | C11 | C12 | H12 | 2.5° | 0.0° |
N10 | C11 | C12 | C13 | 177.5° | 180.0° |
N10 | C11 | C16 | C15 | 178.2° | 179.7° |
N10 | C11 | C16 | C17 | 4.2° | 0.0° |
C16 | C11 | C12 | H12 | 179.4° | 179.7° |
C16 | C11 | C12 | C13 | 0.6° | 0.3° |
C11 | C16 | C15 | C14 | 1.4° | 0.6° |
C11 | C16 | C15 | C17 | 177.7° | 179.7° |
C11 | C16 | C15 | H15 | 178.6° | 179.7° |
C11 | C16 | C17 | C22 | 100.7° | 104.7° |
C11 | C16 | C17 | C18 | 63.9° | 75.0° |
C11 | C12 | H12 | C13 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.2° | 0.0° |
C11 | C12 | C13 | H13 | 179.8° | 179.9° |
C12 | C11 | C16 | C15 | 1.4° | 0.6° |
C12 | C11 | C16 | C17 | 179.0° | 179.7° |
H12 | C12 | C13 | C14 | 179.8° | 180.0° |
H12 | C12 | C13 | H13 | 0.2° | 0.1° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 0.1° | 0.0° |
C12 | C13 | C14 | C23 | 179.9° | 179.9° |
C13 | C14 | C15 | C23 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.7° | 0.3° |
C13 | C14 | C15 | H15 | 179.3° | 180.0° |
C13 | C14 | C23 | C28 | 122.3° | 59.7° |
C13 | C14 | C23 | C24 | 100.5° | 60.0° |
C13 | C14 | C23 | H23 | 14.3° | 179.9° |
H13 | C13 | C14 | C15 | 179.9° | 179.9° |
H13 | C13 | C14 | C23 | 0.1° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.7° |
C14 | C15 | C16 | C17 | 179.1° | 179.7° |
C15 | C14 | C23 | C28 | 57.7° | 120.3° |
C15 | C14 | C23 | C24 | 79.5° | 120.1° |
C15 | C14 | C23 | H23 | 165.8° | 0.0° |
C23 | C14 | C15 | C16 | 179.3° | 179.7° |
C23 | C14 | C15 | H15 | 0.7° | 0.0° |
C14 | C23 | C28 | C24 | 136.3° | 119.9° |
C14 | C23 | C28 | H23 | 109.9° | 120.2° |
C14 | C23 | C24 | H23 | 112.0° | 120.1° |
C14 | C23 | C24 | H24 | 25.7° | 57.6° |
C14 | C23 | C24 | C25 | 145.7° | 177.6° |
C14 | C23 | C24 | H24A | 94.3° | 62.5° |
C14 | C23 | C28 | C27 | 151.7° | 177.5° |
C14 | C23 | C28 | H28 | 88.3° | 62.5° |
C14 | C23 | C28 | H28A | 31.7° | 57.6° |
C15 | C16 | C17 | C22 | 76.9° | 74.9° |
C15 | C16 | C17 | C18 | 118.5° | 105.3° |
H15 | C15 | C16 | C17 | 0.9° | 0.0° |
C16 | C17 | C22 | C18 | 164.9° | 179.8° |
C16 | C17 | C18 | C19 | 175.7° | 179.5° |
C16 | C17 | C18 | H18 | 4.3° | 0.4° |
C16 | C17 | C22 | C21 | 175.2° | 162.7° |
C16 | C17 | C22 | H22A | 55.2° | 42.7° |
C16 | C17 | C22 | H22 | 64.8° | 77.0° |
C22 | C17 | C18 | C19 | 11.2° | 0.7° |
C22 | C17 | C18 | H18 | 168.8° | 179.3° |
C17 | C22 | C21 | C20 | 43.8° | 50.0° |
C17 | C22 | C21 | H21A | 163.8° | 169.6° |
C17 | C22 | C21 | H21 | 76.1° | 69.7° |
C17 | C22 | C21 | H22A | 120.0° | 119.9° |
C17 | C22 | C21 | H22 | 120.0° | 120.5° |
C17 | C22 | H22A | H22 | 117.8° | 119.9° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 25.6° | 17.2° |
C17 | C18 | C19 | H19A | 145.6° | 137.3° |
C17 | C18 | C19 | H19 | 94.4° | 103.0° |
C18 | C17 | C22 | C21 | 19.9° | 17.6° |
C18 | C17 | C22 | H22A | 139.9° | 137.6° |
C18 | C17 | C22 | H22 | 100.1° | 102.8° |
C18 | C19 | C20 | H19A | 120.0° | 120.2° |
C18 | C19 | C20 | H19 | 120.0° | 120.3° |
C18 | C19 | H19A | H19 | 118.9° | 119.7° |
C18 | C19 | C20 | H20A | 72.5° | 70.2° |
C18 | C19 | C20 | H20 | 167.5° | 169.4° |
C18 | C19 | C20 | C21 | 47.5° | 49.7° |
H18 | C18 | C19 | C20 | 154.4° | 162.8° |
H18 | C18 | C19 | H19A | 34.4° | 42.7° |
H18 | C18 | C19 | H19 | 85.6° | 76.9° |
C20 | C19 | H19A | H19 | 118.9° | 119.6° |
C19 | C20 | H20A | H20 | 119.8° | 120.4° |
C19 | C20 | H20A | C21 | 120.4° | 119.1° |
C19 | C20 | H20 | C21 | 120.4° | 119.0° |
C19 | C20 | C21 | H21A | 178.0° | 172.4° |
C19 | C20 | C21 | H21 | 62.0° | 51.8° |
C19 | C20 | C21 | C22 | 57.9° | 68.1° |
H19A | C19 | C20 | H20A | 47.5° | 50.0° |
H19A | C19 | C20 | H20 | 72.6° | 70.5° |
H19A | C19 | C20 | C21 | 167.4° | 169.9° |
H19 | C19 | C20 | H20A | 167.5° | 169.5° |
H19 | C19 | C20 | H20 | 47.4° | 49.1° |
H19 | C19 | C20 | C21 | 72.5° | 70.6° |
H20A | C20 | H20 | C21 | 119.8° | 120.6° |
H20A | C20 | C21 | H21A | 58.0° | 67.8° |
H20A | C20 | C21 | H21 | 178.0° | 171.6° |
H20A | C20 | C21 | C22 | 62.0° | 51.7° |
H20 | C20 | C21 | H21A | 62.0° | 52.7° |
H20 | C20 | C21 | H21 | 58.0° | 67.9° |
H20 | C20 | C21 | C22 | 178.0° | 172.2° |
C20 | C21 | H21A | H21 | 119.0° | 120.4° |
C20 | C21 | H21A | C22 | 122.0° | 118.8° |
C20 | C21 | H21 | C22 | 122.0° | 119.0° |
C20 | C21 | C22 | H22A | 163.9° | 169.9° |
C20 | C21 | C22 | H22 | 76.2° | 70.5° |
H21A | C21 | H21 | C22 | 119.0° | 120.6° |
H21A | C21 | C22 | H22A | 76.1° | 70.6° |
H21A | C21 | C22 | H22 | 43.8° | 49.0° |
H21 | C21 | C22 | H22A | 43.9° | 50.2° |
H21 | C21 | C22 | H22 | 163.9° | 169.8° |
C21 | C22 | H22A | H22 | 117.8° | 119.7° |
C28 | C23 | C24 | H23 | 109.3° | 120.0° |
C28 | C23 | C24 | H24 | 113.0° | 62.3° |
C28 | C23 | C24 | C25 | 7.0° | 57.7° |
C28 | C23 | C24 | H24A | 127.0° | 177.6° |
C23 | C28 | C27 | N26 | 21.8° | 59.1° |
C23 | C28 | C27 | H27 | 98.2° | 179.2° |
C23 | C28 | C27 | H28 | 120.0° | 120.0° |
C23 | C28 | C27 | H28A | 120.0° | 120.0° |
C23 | C28 | C27 | H27A | 141.8° | 60.8° |
C23 | C28 | H28 | H28A | 116.9° | 120.2° |
C23 | C24 | H24 | C25 | 124.7° | 119.9° |
C23 | C24 | H24 | H24A | 117.7° | 120.1° |
C23 | C24 | C25 | H24A | 120.0° | 120.0° |
C23 | C24 | C25 | H25A | 81.9° | 60.8° |
C23 | C24 | C25 | H25 | 158.1° | 179.2° |
C23 | C24 | C25 | N26 | 38.1° | 59.2° |
C24 | C23 | C28 | C27 | 15.4° | 57.6° |
C24 | C23 | C28 | H28 | 135.4° | 177.6° |
C24 | C23 | C28 | H28A | 104.6° | 62.2° |
H23 | C23 | C24 | H24 | 137.7° | 177.7° |
H23 | C23 | C24 | C25 | 102.3° | 62.3° |
H23 | C23 | C24 | H24A | 17.7° | 57.6° |
H23 | C23 | C28 | C27 | 98.4° | 62.3° |
H23 | C23 | C28 | H28 | 21.6° | 57.7° |
H23 | C23 | C28 | H28A | 141.6° | 177.8° |
H24 | C24 | C25 | H24A | 120.0° | 120.1° |
H24 | C24 | C25 | H25A | 38.1° | 179.2° |
H24 | C24 | C25 | H25 | 81.9° | 59.2° |
H24 | C24 | C25 | N26 | 158.1° | 60.8° |
C24 | C25 | H25A | H25 | 120.8° | 120.0° |
C24 | C25 | H25A | N26 | 118.3° | 120.0° |
C24 | C25 | H25 | N26 | 118.3° | 120.0° |
C24 | C25 | N26 | C27 | 79.0° | 61.7° |
C24 | C25 | N26 | HN26 | 161.0° | 62.4° |
H24A | C24 | C25 | H25A | 158.1° | 59.2° |
H24A | C24 | C25 | H25 | 38.1° | 60.9° |
H24A | C24 | C25 | N26 | 81.9° | 179.2° |
H25A | C25 | H25 | N26 | 120.8° | 119.9° |
H25A | C25 | N26 | C27 | 41.0° | 58.3° |
H25A | C25 | N26 | HN26 | 79.0° | 177.6° |
H25 | C25 | N26 | C27 | 161.0° | 178.3° |
H25 | C25 | N26 | HN26 | 41.0° | 57.6° |
C25 | N26 | C27 | HN26 | 120.0° | 124.2° |
C25 | N26 | C27 | H27 | 50.2° | 178.3° |
C25 | N26 | C27 | C28 | 69.8° | 61.7° |
C25 | N26 | C27 | H27A | 170.2° | 58.2° |
N26 | C27 | H27 | C28 | 120.1° | 120.1° |
N26 | C27 | H27 | H27A | 120.0° | 120.0° |
N26 | C27 | C28 | H27A | 120.0° | 120.0° |
N26 | C27 | C28 | H28 | 98.2° | 179.2° |
N26 | C27 | C28 | H28A | 141.8° | 60.8° |
HN26 | N26 | C27 | H27 | 69.8° | 57.6° |
HN26 | N26 | C27 | C28 | 170.2° | 62.5° |
HN26 | N26 | C27 | H27A | 50.2° | 177.6° |
H27 | C27 | C28 | H27A | 120.0° | 120.0° |
H27 | C27 | C28 | H28 | 141.8° | 60.8° |
H27 | C27 | C28 | H28A | 21.8° | 59.2° |
C27 | C28 | H28 | H28A | 116.9° | 120.0° |
H27A | C27 | C28 | H28 | 21.8° | 59.2° |
H27A | C27 | C28 | H28A | 98.2° | 179.2° |