KZJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | C32 | trip | 1.14Å | 1.14Å | |
| C32 | C29 | sing | 1.43Å | 1.44Å | |
| C30 | C29 | doub | 1.40Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C31 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N14 | sing | 1.40Å | 1.44Å | |
| C15 | N14 | sing | 1.36Å | 1.38Å | |
| C15 | C16 | doub | 1.35Å | 1.35Å | |
| N14 | C13 | sing | 1.35Å | 1.40Å | |
| C25 | C26 | sing | 1.53Å | 1.49Å | |
| C25 | C24 | sing | 1.53Å | 1.48Å | |
| C26 | C24 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.40Å | 1.41Å | |
| C13 | O21 | doub | 1.22Å | 1.22Å | |
| C13 | C12 | sing | 1.41Å | 1.46Å | |
| C24 | N22 | sing | 1.46Å | 1.46Å | |
| C17 | C12 | doub | 1.37Å | 1.38Å | |
| C12 | N7 | sing | 1.40Å | 1.41Å | |
| N22 | C11 | sing | 1.35Å | 1.35Å | |
| N7 | C2 | sing | 1.39Å | 1.39Å | |
| N3 | C2 | doub | 1.31Å | 1.30Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | O23 | doub | 1.22Å | 1.22Å | |
| C11 | C8 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | N10 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N19 | sing | 1.39Å | 1.34Å | |
| C9 | N10 | sing | 1.32Å | 1.36Å | Aromatic |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C16 | H38 | sing | 1.08Å | 1.08Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.08Å | 1.08Å | |
| C1 | H34 | sing | 1.08Å | 1.08Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| C9 | H36 | sing | 1.08Å | 1.08Å | |
| N19 | H40 | sing | 0.97Å | 1.00Å | |
| N22 | H44 | sing | 0.97Å | 1.00Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.08Å | 1.08Å | |
| C31 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C32 | C29 | 178.4° | 179.9° |
| C32 | C29 | C30 | 120.3° | 120.1° |
| C32 | C29 | C28 | 120.0° | 120.1° |
| C29 | C30 | C31 | 120.0° | 119.9° |
| C30 | C29 | C28 | 119.7° | 119.9° |
| C29 | C30 | H52 | 120.0° | 120.1° |
| C30 | C31 | C18 | 120.3° | 120.1° |
| C31 | C30 | H52 | 120.0° | 120.0° |
| C30 | C31 | H53 | 119.9° | 120.0° |
| C29 | C28 | C27 | 120.0° | 120.0° |
| C29 | C28 | H51 | 120.0° | 120.0° |
| C31 | C18 | C27 | 119.7° | 120.2° |
| C31 | C18 | N14 | 120.2° | 119.9° |
| C18 | C31 | H53 | 119.8° | 119.9° |
| C28 | C27 | C18 | 120.3° | 120.0° |
| C28 | C27 | H50 | 119.9° | 120.0° |
| C27 | C28 | H51 | 120.0° | 120.0° |
| C27 | C18 | N14 | 120.1° | 119.9° |
| C18 | C27 | H50 | 119.8° | 120.0° |
| C18 | N14 | C15 | 118.2° | 119.6° |
| C18 | N14 | C13 | 119.1° | 119.6° |
| N14 | C15 | C16 | 120.7° | 120.8° |
| C15 | N14 | C13 | 122.0° | 120.7° |
| N14 | C15 | H37 | 119.7° | 119.6° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C15 | C16 | H38 | 119.6° | 120.0° |
| C16 | C15 | H37 | 119.6° | 119.6° |
| N14 | C13 | O21 | 121.1° | 120.1° |
| N14 | C13 | C12 | 116.3° | 119.9° |
| C26 | C25 | C24 | 60.0° | 60.0° |
| C25 | C26 | C24 | 59.8° | 60.0° |
| C26 | C25 | H47 | 120.0° | 117.5° |
| C26 | C25 | H46 | 120.0° | 117.5° |
| C25 | C26 | H48 | 120.0° | 117.5° |
| C25 | C26 | H49 | 120.0° | 117.5° |
| C25 | C24 | C26 | 60.2° | 60.0° |
| C25 | C24 | N22 | 118.1° | 117.5° |
| C25 | C24 | H45 | 115.7° | 117.5° |
| C24 | C25 | H47 | 120.0° | 117.5° |
| C24 | C25 | H46 | 120.0° | 117.5° |
| C26 | C24 | N22 | 119.5° | 117.5° |
| C26 | C24 | H45 | 115.6° | 117.5° |
| C24 | C26 | H48 | 120.1° | 117.5° |
| C24 | C26 | H49 | 120.0° | 117.5° |
| C16 | C17 | C12 | 119.8° | 119.3° |
| C16 | C17 | H39 | 120.1° | 120.3° |
| C17 | C16 | H38 | 119.7° | 120.0° |
| O21 | C13 | C12 | 122.7° | 120.0° |
| C13 | C12 | C17 | 120.4° | 119.2° |
| C13 | C12 | N7 | 110.9° | 120.4° |
| C24 | N22 | C11 | 124.4° | 120.0° |
| N22 | C24 | H45 | 116.1° | 115.6° |
| C24 | N22 | H44 | 117.8° | 120.0° |
| C17 | C12 | N7 | 128.7° | 120.4° |
| C12 | C17 | H39 | 120.1° | 120.4° |
| C12 | N7 | C2 | 130.7° | 120.0° |
| C12 | N7 | H35 | 114.7° | 119.9° |
| N22 | C11 | O23 | 123.7° | 120.0° |
| N22 | C11 | C8 | 116.1° | 120.0° |
| C11 | N22 | H44 | 117.8° | 120.0° |
| N7 | C2 | N3 | 115.4° | 119.7° |
| N7 | C2 | C1 | 118.9° | 119.6° |
| C2 | N7 | H35 | 114.6° | 120.1° |
| C2 | N3 | N4 | 112.9° | 120.9° |
| N3 | C2 | C1 | 125.7° | 120.7° |
| N3 | N4 | C8 | 126.3° | 132.6° |
| N3 | N4 | C5 | 125.8° | 120.4° |
| O23 | C11 | C8 | 120.2° | 120.0° |
| C11 | C8 | N4 | 130.5° | 126.8° |
| C11 | C8 | C9 | 126.4° | 126.7° |
| C2 | C1 | C6 | 121.5° | 119.8° |
| C2 | C1 | H34 | 119.3° | 120.1° |
| C8 | N4 | C5 | 107.8° | 107.1° |
| N4 | C8 | C9 | 103.1° | 106.5° |
| N4 | C5 | C6 | 118.2° | 119.2° |
| N4 | C5 | N10 | 110.9° | 108.7° |
| C8 | C9 | N10 | 113.5° | 108.1° |
| C8 | C9 | H36 | 123.2° | 126.0° |
| C1 | C6 | C5 | 115.8° | 119.0° |
| C1 | C6 | N19 | 125.5° | 120.5° |
| C6 | C1 | H34 | 119.3° | 120.1° |
| C6 | C5 | N10 | 130.7° | 132.1° |
| C5 | C6 | N19 | 118.7° | 120.5° |
| C5 | N10 | C9 | 104.7° | 109.7° |
| C6 | N19 | C20 | 123.7° | 120.0° |
| C6 | N19 | H40 | 105.8° | 120.0° |
| N10 | C9 | H36 | 123.2° | 126.0° |
| N19 | C20 | H41 | 109.5° | 109.4° |
| N19 | C20 | H42 | 109.5° | 109.5° |
| N19 | C20 | H43 | 109.5° | 109.4° |
| C20 | N19 | H40 | 105.8° | 120.0° |
| H41 | C20 | H42 | 109.4° | 109.5° |
| H41 | C20 | H43 | 109.5° | 109.5° |
| H42 | C20 | H43 | 109.5° | 109.5° |
| H47 | C25 | H46 | 109.5° | 115.6° |
| H48 | C26 | H49 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C32 | C29 | C30 | 176.7° | 79.2° |
| N33 | C32 | C29 | C28 | 2.5° | 100.8° |
| C32 | C29 | C30 | C28 | 179.1° | 179.9° |
| C32 | C29 | C30 | C31 | 179.2° | 179.8° |
| C32 | C29 | C28 | C27 | 178.3° | 180.0° |
| C32 | C29 | C28 | H51 | 1.7° | 0.0° |
| C32 | C29 | C30 | H52 | 0.8° | 0.0° |
| C29 | C30 | C31 | H52 | 180.0° | 179.7° |
| C29 | C30 | C31 | C18 | 1.4° | 0.5° |
| C30 | C29 | C28 | C27 | 0.8° | 0.0° |
| C30 | C29 | C28 | H51 | 179.2° | 180.0° |
| C29 | C30 | C31 | H53 | 178.7° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.3° |
| C30 | C31 | C18 | H53 | 180.0° | 179.5° |
| C30 | C31 | C18 | C27 | 1.7° | 0.5° |
| C30 | C31 | C18 | N14 | 177.2° | 179.8° |
| C29 | C28 | C27 | H51 | 180.0° | 180.0° |
| C29 | C28 | C27 | C18 | 0.5° | 0.0° |
| C29 | C28 | C27 | H50 | 179.5° | 179.9° |
| C28 | C29 | C30 | H52 | 179.9° | 180.0° |
| C31 | C18 | C27 | C28 | 0.8° | 0.3° |
| C31 | C18 | C27 | N14 | 178.9° | 179.7° |
| C31 | C18 | N14 | C15 | 85.1° | 114.0° |
| C31 | C18 | N14 | C13 | 104.2° | 66.3° |
| C31 | C18 | C27 | H50 | 179.2° | 179.8° |
| C18 | C31 | C30 | H52 | 178.7° | 179.7° |
| C28 | C27 | C18 | H50 | 180.0° | 179.9° |
| C28 | C27 | C18 | N14 | 178.1° | 180.0° |
| C27 | C18 | N14 | C15 | 93.8° | 65.8° |
| C27 | C18 | N14 | C13 | 76.9° | 113.9° |
| C18 | C27 | C28 | H51 | 179.5° | 180.0° |
| C27 | C18 | C31 | H53 | 178.3° | 180.0° |
| C18 | N14 | C15 | C13 | 170.4° | 179.7° |
| C18 | N14 | C15 | C16 | 166.9° | 179.7° |
| C18 | N14 | C13 | O21 | 12.1° | 0.0° |
| C18 | N14 | C13 | C12 | 167.2° | 180.0° |
| C18 | N14 | C15 | H37 | 13.1° | 0.3° |
| N14 | C18 | C27 | H50 | 1.9° | 0.1° |
| N14 | C18 | C31 | H53 | 2.8° | 0.2° |
| N14 | C15 | C16 | H37 | 180.0° | 180.0° |
| N14 | C15 | C16 | C17 | 1.2° | 0.5° |
| C15 | N14 | C13 | O21 | 177.5° | 179.7° |
| C15 | N14 | C13 | C12 | 3.1° | 0.3° |
| N14 | C15 | C16 | H38 | 178.8° | 179.7° |
| C16 | C15 | N14 | C13 | 3.5° | 0.0° |
| C15 | C16 | C17 | H38 | 180.0° | 179.2° |
| C15 | C16 | C17 | C12 | 1.2° | 0.8° |
| C15 | C16 | C17 | H39 | 178.8° | 179.7° |
| N14 | C13 | O21 | C12 | 179.3° | 180.0° |
| N14 | C13 | C12 | C17 | 0.7° | 0.0° |
| N14 | C13 | C12 | N7 | 177.4° | 180.0° |
| C13 | N14 | C15 | H37 | 176.5° | 180.0° |
| C26 | C25 | C24 | H47 | 109.4° | 107.5° |
| C26 | C25 | C24 | H46 | 109.5° | 107.5° |
| C25 | C26 | C24 | H48 | 109.4° | 107.5° |
| C25 | C26 | C24 | H49 | 109.4° | 107.5° |
| C26 | C25 | C24 | N22 | 109.7° | 107.5° |
| C26 | C25 | C24 | H45 | 106.1° | 107.5° |
| C26 | C25 | H47 | H46 | 144.8° | 145.7° |
| C25 | C26 | H48 | H49 | 144.8° | 145.7° |
| C25 | C24 | N22 | H45 | 144.0° | 145.7° |
| C25 | C24 | N22 | C11 | 131.8° | 159.0° |
| C25 | C24 | N22 | H44 | 48.2° | 21.0° |
| C24 | C25 | H47 | H46 | 144.7° | 145.7° |
| C26 | C24 | N22 | H45 | 146.2° | 145.7° |
| C26 | C24 | N22 | C11 | 62.0° | 132.3° |
| C26 | C24 | N22 | H44 | 118.0° | 47.6° |
| C24 | C26 | H48 | H49 | 144.8° | 145.7° |
| C16 | C17 | C12 | C13 | 1.4° | 0.5° |
| C16 | C17 | C12 | H39 | 180.0° | 179.5° |
| C16 | C17 | C12 | N7 | 179.2° | 179.5° |
| C17 | C16 | C15 | H37 | 178.8° | 179.5° |
| O21 | C13 | C12 | C17 | 180.0° | 180.0° |
| O21 | C13 | C12 | N7 | 1.9° | 0.1° |
| C13 | C12 | C17 | N7 | 177.8° | 180.0° |
| C13 | C12 | N7 | C2 | 145.9° | 173.2° |
| C13 | C12 | C17 | H39 | 178.6° | 180.0° |
| C13 | C12 | N7 | H35 | 34.1° | 6.7° |
| C24 | N22 | C11 | H44 | 180.0° | 180.0° |
| C24 | N22 | C11 | O23 | 13.2° | 4.4° |
| C24 | N22 | C11 | C8 | 166.4° | 175.7° |
| N22 | C24 | C25 | H47 | 0.3° | 145.0° |
| N22 | C24 | C25 | H46 | 140.8° | 0.0° |
| N22 | C24 | C26 | H48 | 143.2° | 0.0° |
| N22 | C24 | C26 | H49 | 2.0° | 145.0° |
| C17 | C12 | N7 | C2 | 36.1° | 6.8° |
| C12 | C17 | C16 | H38 | 178.8° | 180.0° |
| C17 | C12 | N7 | H35 | 143.9° | 173.3° |
| C12 | N7 | C2 | H35 | 180.0° | 179.9° |
| C12 | N7 | C2 | N3 | 4.4° | 20.2° |
| C12 | N7 | C2 | C1 | 177.2° | 159.7° |
| N7 | C12 | C17 | H39 | 0.8° | 0.0° |
| N22 | C11 | O23 | C8 | 179.6° | 179.9° |
| N22 | C11 | C8 | N4 | 2.3° | 4.2° |
| N22 | C11 | C8 | C9 | 178.7° | 175.8° |
| C11 | N22 | C24 | H45 | 84.2° | 13.3° |
| N7 | C2 | N3 | C1 | 178.3° | 179.9° |
| N7 | C2 | N3 | N4 | 177.3° | 180.0° |
| N7 | C2 | C1 | C6 | 179.6° | 180.0° |
| N7 | C2 | C1 | H34 | 0.4° | 0.3° |
| C2 | N3 | N4 | C8 | 175.5° | 180.0° |
| C2 | N3 | N4 | C5 | 1.6° | 0.0° |
| N3 | C2 | C1 | C6 | 1.4° | 0.0° |
| N3 | C2 | C1 | H34 | 178.6° | 179.7° |
| N3 | C2 | N7 | H35 | 175.6° | 159.7° |
| N3 | N4 | C8 | C11 | 6.0° | 0.0° |
| N4 | N3 | C2 | C1 | 0.9° | 0.1° |
| N3 | N4 | C8 | C5 | 177.5° | 180.0° |
| N3 | N4 | C8 | C9 | 177.0° | 180.0° |
| N3 | N4 | C5 | C6 | 0.0° | 0.0° |
| N3 | N4 | C5 | N10 | 176.9° | 180.0° |
| O23 | C11 | C8 | N4 | 177.3° | 175.7° |
| O23 | C11 | C8 | C9 | 0.9° | 4.3° |
| O23 | C11 | N22 | H44 | 166.8° | 175.6° |
| C11 | C8 | N4 | C9 | 177.0° | 180.0° |
| C11 | C8 | N4 | C5 | 176.5° | 180.0° |
| C11 | C8 | C9 | N10 | 176.9° | 180.0° |
| C11 | C8 | C9 | H36 | 3.1° | 0.0° |
| C8 | C11 | N22 | H44 | 13.6° | 4.3° |
| C2 | C1 | C6 | H34 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 3.0° | 0.0° |
| C2 | C1 | C6 | N19 | 174.1° | 179.7° |
| C1 | C2 | N7 | H35 | 2.8° | 20.3° |
| C8 | N4 | C5 | C6 | 177.5° | 179.9° |
| C8 | N4 | C5 | N10 | 0.6° | 0.0° |
| N4 | C8 | C9 | N10 | 0.3° | 0.0° |
| N4 | C8 | C9 | H36 | 179.7° | 180.0° |
| C5 | N4 | C8 | C9 | 0.5° | 0.0° |
| N4 | C5 | C6 | C1 | 2.3° | 0.1° |
| N4 | C5 | C6 | N10 | 176.2° | 179.9° |
| N4 | C5 | C6 | N19 | 175.0° | 179.7° |
| N4 | C5 | N10 | C9 | 0.4° | 0.0° |
| C8 | C9 | N10 | C5 | 0.1° | 0.0° |
| C8 | C9 | N10 | H36 | 180.0° | 180.0° |
| C1 | C6 | C5 | N19 | 177.3° | 179.6° |
| C1 | C6 | C5 | N10 | 173.9° | 180.0° |
| C1 | C6 | N19 | C20 | 1.3° | 0.1° |
| C1 | C6 | N19 | H40 | 120.6° | 180.0° |
| C6 | C5 | N10 | C9 | 176.8° | 179.9° |
| C5 | C6 | N19 | C20 | 175.7° | 179.7° |
| C5 | C6 | C1 | H34 | 177.0° | 179.7° |
| C5 | C6 | N19 | H40 | 62.4° | 0.4° |
| N10 | C5 | C6 | N19 | 8.8° | 0.4° |
| C5 | N10 | C9 | H36 | 180.0° | 180.0° |
| C6 | N19 | C20 | H40 | 121.9° | 179.9° |
| C6 | N19 | C20 | H41 | 180.0° | 60.1° |
| C6 | N19 | C20 | H42 | 60.0° | 60.0° |
| C6 | N19 | C20 | H43 | 60.0° | 180.0° |
| N19 | C6 | C1 | H34 | 5.9° | 0.0° |
| N19 | C20 | H41 | H42 | 120.0° | 120.0° |
| N19 | C20 | H41 | H43 | 120.0° | 119.9° |
| N19 | C20 | H42 | H43 | 120.0° | 120.0° |
| H39 | C17 | C16 | H38 | 1.2° | 0.5° |
| H38 | C16 | C15 | H37 | 1.2° | 0.3° |
| H41 | C20 | H42 | H43 | 120.0° | 120.0° |
| H41 | C20 | N19 | H40 | 58.1° | 120.0° |
| H42 | C20 | N19 | H40 | 178.0° | 120.0° |
| H43 | C20 | N19 | H40 | 61.9° | 0.0° |
| H45 | C24 | N22 | H44 | 95.8° | 166.7° |
| H45 | C24 | C25 | H47 | 144.4° | 0.1° |
| H45 | C24 | C25 | H46 | 3.4° | 145.0° |
| H45 | C24 | C26 | H48 | 3.2° | 145.0° |
| H45 | C24 | C26 | H49 | 144.3° | 0.0° |
| H50 | C27 | C28 | H51 | 0.5° | 0.1° |
| H47 | C25 | C26 | H48 | 141.1° | 145.0° |
| H47 | C25 | C26 | H49 | 0.1° | 0.0° |
| H46 | C25 | C26 | H48 | 0.0° | 0.0° |
| H46 | C25 | C26 | H49 | 141.2° | 145.1° |
| H52 | C30 | C31 | H53 | 1.3° | 0.2° |
