4KZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | O8 | doub | 1.22Å | 1.21Å | |
| C7 | N9 | sing | 1.35Å | 1.32Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C18 | sing | 1.51Å | 1.48Å | |
| O19 | C18 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N20 | sing | 1.35Å | 1.31Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| N20 | C21 | sing | 1.46Å | 1.43Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | B29 | sing | 1.57Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| B29 | O31 | sing | 1.42Å | 1.43Å | |
| B29 | O30 | sing | 1.42Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N20 | H7 | sing | 0.97Å | 1.00Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| O30 | H16 | sing | 0.97Å | 0.95Å | |
| O31 | H17 | sing | 0.97Å | 0.95Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| N9 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C5 | C6 | 119.6° | 120.2° |
| C5 | N4 | C3 | 120.8° | 120.1° |
| N4 | C5 | H2 | 120.2° | 119.9° |
| C5 | C6 | N1 | 119.6° | 120.1° |
| C6 | C5 | H2 | 120.2° | 119.9° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| N4 | C3 | C2 | 119.4° | 119.9° |
| N4 | C3 | H1 | 120.3° | 120.0° |
| C6 | N1 | C2 | 120.7° | 119.9° |
| N1 | C6 | H3 | 120.2° | 119.9° |
| C3 | C2 | N1 | 119.9° | 119.9° |
| C3 | C2 | C7 | 120.9° | 120.1° |
| C2 | C3 | H1 | 120.3° | 120.1° |
| N1 | C2 | C7 | 119.2° | 120.0° |
| C2 | C7 | O8 | 120.3° | 120.0° |
| C2 | C7 | N9 | 117.0° | 120.0° |
| O8 | C7 | N9 | 122.7° | 120.0° |
| C7 | N9 | C10 | 123.5° | 120.0° |
| C7 | N9 | H23 | 118.2° | 119.9° |
| N9 | C10 | C11 | 113.4° | 109.5° |
| N9 | C10 | C18 | 106.4° | 109.5° |
| N9 | C10 | H4 | 109.4° | 109.5° |
| C10 | N9 | H23 | 118.3° | 120.0° |
| C26 | C25 | C24 | 120.8° | 120.0° |
| C25 | C26 | C27 | 119.1° | 120.0° |
| C26 | C25 | H12 | 119.6° | 119.9° |
| C25 | C26 | H13 | 120.4° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.0° |
| C25 | C24 | H11 | 120.0° | 120.0° |
| C24 | C25 | H12 | 119.6° | 120.1° |
| C10 | C11 | C12 | 108.1° | 109.5° |
| C11 | C10 | C18 | 110.2° | 109.4° |
| C11 | C10 | H4 | 108.4° | 109.5° |
| C10 | C11 | H5 | 109.8° | 109.5° |
| C10 | C11 | H6 | 109.8° | 109.5° |
| C11 | C12 | C17 | 118.9° | 120.0° |
| C11 | C12 | C13 | 122.5° | 120.0° |
| C12 | C11 | H5 | 109.8° | 109.4° |
| C12 | C11 | H6 | 109.8° | 109.4° |
| C10 | C18 | O19 | 118.9° | 120.0° |
| C10 | C18 | N20 | 112.4° | 120.0° |
| C18 | C10 | H4 | 108.9° | 109.5° |
| O19 | C18 | N20 | 127.5° | 120.0° |
| C26 | C27 | C28 | 120.3° | 120.0° |
| C27 | C26 | H13 | 120.4° | 120.0° |
| C26 | C27 | H14 | 119.8° | 120.0° |
| C24 | C23 | C28 | 119.7° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C23 | C24 | H11 | 120.0° | 120.0° |
| C18 | N20 | C21 | 119.6° | 120.0° |
| C18 | N20 | H7 | 120.2° | 120.0° |
| C17 | C12 | C13 | 118.6° | 120.0° |
| C12 | C17 | C16 | 120.6° | 120.0° |
| C12 | C17 | H22 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | H18 | 119.6° | 120.1° |
| C27 | C28 | C23 | 120.1° | 120.0° |
| C28 | C27 | H14 | 119.9° | 120.0° |
| C27 | C28 | H15 | 120.0° | 120.0° |
| C28 | C23 | C22 | 120.4° | 120.0° |
| C23 | C28 | H15 | 120.0° | 120.0° |
| C23 | C22 | C21 | 115.0° | 109.5° |
| C23 | C22 | H9 | 108.1° | 109.5° |
| C23 | C22 | H10 | 108.1° | 109.5° |
| N20 | C21 | C22 | 102.5° | 109.5° |
| N20 | C21 | B29 | 110.3° | 109.5° |
| C21 | N20 | H7 | 120.2° | 120.0° |
| N20 | C21 | H8 | 111.3° | 109.5° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C17 | C16 | H21 | 119.6° | 120.0° |
| C16 | C17 | H22 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H18 | 119.6° | 119.9° |
| C13 | C14 | H19 | 119.9° | 120.0° |
| C22 | C21 | B29 | 112.3° | 109.5° |
| C22 | C21 | H8 | 110.0° | 109.5° |
| C21 | C22 | H9 | 108.1° | 109.4° |
| C21 | C22 | H10 | 108.1° | 109.4° |
| C21 | B29 | O31 | 107.9° | 120.0° |
| C21 | B29 | O30 | 109.5° | 120.0° |
| B29 | C21 | H8 | 110.2° | 109.4° |
| C16 | C15 | C14 | 119.1° | 120.0° |
| C16 | C15 | H20 | 120.5° | 120.0° |
| C15 | C16 | H21 | 119.7° | 120.0° |
| C15 | C14 | H19 | 119.9° | 120.0° |
| C14 | C15 | H20 | 120.4° | 120.0° |
| O31 | B29 | O30 | 110.0° | 120.0° |
| B29 | O31 | H17 | 109.5° | 114.0° |
| B29 | O30 | H16 | 109.5° | 114.0° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C5 | C6 | H2 | 180.0° | 179.7° |
| N4 | C5 | C6 | N1 | 0.3° | 0.3° |
| C5 | N4 | C3 | C2 | 0.0° | 0.0° |
| C5 | N4 | C3 | H1 | 180.0° | 180.0° |
| N4 | C5 | C6 | H3 | 179.7° | 179.9° |
| C6 | C5 | N4 | C3 | 0.1° | 0.3° |
| C5 | C6 | N1 | H3 | 180.0° | 179.8° |
| C5 | C6 | N1 | C2 | 0.7° | 0.1° |
| N4 | C3 | C2 | H1 | 180.0° | 180.0° |
| N4 | C3 | C2 | N1 | 0.4° | 0.3° |
| N4 | C3 | C2 | C7 | 179.4° | 180.0° |
| C3 | N4 | C5 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 0.7° | 0.4° |
| C6 | N1 | C2 | C7 | 179.8° | 180.0° |
| N1 | C6 | C5 | H2 | 179.7° | 179.9° |
| C3 | C2 | N1 | C7 | 179.1° | 179.6° |
| C3 | C2 | C7 | O8 | 136.6° | 0.1° |
| C3 | C2 | C7 | N9 | 44.4° | 180.0° |
| N1 | C2 | C7 | O8 | 44.3° | 179.7° |
| N1 | C2 | C7 | N9 | 134.6° | 0.3° |
| N1 | C2 | C3 | H1 | 179.6° | 179.7° |
| C2 | N1 | C6 | H3 | 179.3° | 179.7° |
| C2 | C7 | O8 | N9 | 178.9° | 180.0° |
| C2 | C7 | N9 | C10 | 176.7° | 180.0° |
| C7 | C2 | C3 | H1 | 0.6° | 0.0° |
| C2 | C7 | N9 | H23 | 3.3° | 0.0° |
| O8 | C7 | N9 | C10 | 2.2° | 0.0° |
| O8 | C7 | N9 | H23 | 177.8° | 180.0° |
| C7 | N9 | C10 | H23 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 102.8° | 85.0° |
| C7 | N9 | C10 | C18 | 135.8° | 155.0° |
| C7 | N9 | C10 | H4 | 18.3° | 35.0° |
| N9 | C10 | C11 | C18 | 119.1° | 120.0° |
| N9 | C10 | C11 | H4 | 121.7° | 120.0° |
| N9 | C10 | C11 | C12 | 179.0° | 65.0° |
| N9 | C10 | C18 | H4 | 117.8° | 120.0° |
| N9 | C10 | C18 | O19 | 36.5° | 0.0° |
| N9 | C10 | C18 | N20 | 131.8° | 180.0° |
| N9 | C10 | C11 | H5 | 59.3° | 55.0° |
| N9 | C10 | C11 | H6 | 61.2° | 175.0° |
| C26 | C25 | C24 | H12 | 180.0° | 179.9° |
| C25 | C26 | C27 | H13 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.8° | 0.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C26 | C25 | C24 | H11 | 179.3° | 180.0° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C25 | C24 | C23 | H11 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 1.7° | 0.1° |
| C25 | C24 | C23 | C22 | 178.1° | 179.8° |
| C24 | C25 | C26 | H13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H5 | 119.8° | 120.0° |
| C10 | C11 | C12 | H6 | 119.8° | 120.0° |
| C11 | C10 | C18 | H4 | 118.9° | 120.0° |
| C11 | C10 | C18 | O19 | 86.8° | 120.0° |
| C11 | C10 | C18 | N20 | 104.8° | 60.0° |
| C10 | C11 | C12 | C17 | 71.6° | 90.0° |
| C10 | C11 | C12 | C13 | 107.6° | 89.7° |
| C10 | C11 | H5 | H6 | 120.6° | 120.0° |
| C11 | C10 | N9 | H23 | 77.2° | 95.0° |
| C12 | C11 | C10 | C18 | 61.8° | 175.0° |
| C11 | C12 | C17 | C13 | 179.3° | 179.7° |
| C11 | C12 | C17 | C16 | 179.5° | 179.8° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C12 | C11 | C10 | H4 | 57.3° | 55.0° |
| C12 | C11 | H5 | H6 | 120.7° | 120.0° |
| C11 | C12 | C13 | H18 | 1.0° | 0.1° |
| C11 | C12 | C17 | H22 | 0.5° | 0.0° |
| C10 | C18 | O19 | N20 | 166.4° | 180.0° |
| C10 | C18 | N20 | C21 | 133.7° | 180.0° |
| C18 | C10 | C11 | H5 | 178.4° | 65.0° |
| C18 | C10 | C11 | H6 | 58.0° | 55.1° |
| C10 | C18 | N20 | H7 | 46.3° | 0.1° |
| C18 | C10 | N9 | H23 | 44.2° | 25.0° |
| O19 | C18 | N20 | C21 | 33.4° | 0.0° |
| O19 | C18 | C10 | H4 | 154.3° | 120.0° |
| O19 | C18 | N20 | H7 | 146.6° | 179.9° |
| C26 | C27 | C28 | H14 | 180.0° | 179.9° |
| C26 | C27 | C28 | C23 | 0.9° | 0.0° |
| C27 | C26 | C25 | H12 | 179.9° | 180.0° |
| C26 | C27 | C28 | H15 | 179.1° | 179.8° |
| C24 | C23 | C28 | C27 | 1.8° | 0.1° |
| C24 | C23 | C28 | C22 | 176.4° | 179.6° |
| C24 | C23 | C22 | C21 | 54.7° | 89.7° |
| C24 | C23 | C22 | H9 | 175.5° | 150.3° |
| C24 | C23 | C22 | H10 | 66.1° | 30.3° |
| C23 | C24 | C25 | H12 | 179.2° | 179.9° |
| C24 | C23 | C28 | H15 | 178.2° | 179.8° |
| C18 | N20 | C21 | H7 | 180.0° | 179.9° |
| C18 | N20 | C21 | C22 | 111.7° | 135.0° |
| C18 | N20 | C21 | B29 | 128.5° | 105.0° |
| N20 | C18 | C10 | H4 | 14.0° | 60.0° |
| C18 | N20 | C21 | H8 | 5.8° | 15.0° |
| C12 | C17 | C16 | H22 | 180.0° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C17 | C16 | C15 | 0.6° | 0.4° |
| C17 | C12 | C11 | H5 | 48.1° | 30.0° |
| C17 | C12 | C11 | H6 | 168.6° | 150.0° |
| C17 | C12 | C13 | H18 | 179.7° | 179.7° |
| C12 | C17 | C16 | H21 | 179.4° | 179.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | H5 | 132.6° | 150.3° |
| C13 | C12 | C11 | H6 | 12.2° | 30.3° |
| C12 | C13 | C14 | H19 | 179.6° | 179.9° |
| C13 | C12 | C17 | H22 | 179.8° | 179.7° |
| C27 | C28 | C23 | H15 | 180.0° | 179.8° |
| C27 | C28 | C23 | C22 | 178.2° | 179.7° |
| C28 | C27 | C26 | H13 | 180.0° | 179.9° |
| C28 | C23 | C22 | C21 | 128.9° | 90.0° |
| C28 | C23 | C22 | H9 | 8.1° | 30.0° |
| C28 | C23 | C22 | H10 | 110.3° | 150.1° |
| C28 | C23 | C24 | H11 | 178.3° | 180.0° |
| C23 | C28 | C27 | H14 | 179.1° | 179.9° |
| C23 | C22 | C21 | N20 | 127.2° | 180.0° |
| C23 | C22 | C21 | H9 | 120.8° | 120.0° |
| C23 | C22 | C21 | H10 | 120.8° | 120.0° |
| C23 | C22 | C21 | B29 | 114.4° | 60.0° |
| C23 | C22 | C21 | H8 | 8.7° | 60.0° |
| C23 | C22 | H9 | H10 | 117.5° | 120.0° |
| C22 | C23 | C24 | H11 | 1.9° | 0.3° |
| C22 | C23 | C28 | H15 | 1.8° | 0.1° |
| N20 | C21 | C22 | B29 | 118.4° | 120.0° |
| N20 | C21 | C22 | H8 | 118.5° | 120.0° |
| N20 | C21 | B29 | H8 | 123.3° | 120.0° |
| N20 | C21 | B29 | O31 | 34.2° | 120.0° |
| N20 | C21 | B29 | O30 | 85.5° | 60.0° |
| N20 | C21 | C22 | H9 | 112.0° | 59.9° |
| N20 | C21 | C22 | H10 | 6.4° | 60.0° |
| C17 | C16 | C15 | H21 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.4° | 0.2° |
| C17 | C16 | C15 | H20 | 179.6° | 179.8° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | H20 | 179.9° | 180.0° |
| C22 | C21 | B29 | H8 | 123.0° | 120.0° |
| C22 | C21 | B29 | O31 | 147.9° | 120.0° |
| C22 | C21 | B29 | O30 | 28.2° | 60.0° |
| C22 | C21 | N20 | H7 | 68.3° | 45.1° |
| C21 | C22 | H9 | H10 | 117.5° | 119.9° |
| C21 | B29 | O31 | O30 | 119.4° | 180.0° |
| B29 | C21 | N20 | H7 | 51.5° | 74.9° |
| B29 | C21 | C22 | H9 | 6.4° | 180.0° |
| B29 | C21 | C22 | H10 | 124.8° | 60.0° |
| C21 | B29 | O30 | H16 | 180.0° | 180.0° |
| C21 | B29 | O31 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | H19 | 179.9° | 180.0° |
| C15 | C16 | C17 | H22 | 179.4° | 179.8° |
| C15 | C14 | C13 | H18 | 179.6° | 180.0° |
| C14 | C15 | C16 | H21 | 179.6° | 180.0° |
| O31 | B29 | C21 | H8 | 89.1° | 0.0° |
| O31 | B29 | O30 | H16 | 61.6° | 0.0° |
| O30 | B29 | C21 | H8 | 151.2° | 180.0° |
| O30 | B29 | O31 | H17 | 60.6° | 0.0° |
| H2 | C5 | C6 | H3 | 0.3° | 0.3° |
| H4 | C10 | C11 | H5 | 62.4° | 175.0° |
| H4 | C10 | C11 | H6 | 177.1° | 65.0° |
| H4 | C10 | N9 | H23 | 161.7° | 145.0° |
| H7 | N20 | C21 | H8 | 174.2° | 165.1° |
| H8 | C21 | C22 | H9 | 129.5° | 60.1° |
| H8 | C21 | C22 | H10 | 112.1° | 180.0° |
| H11 | C24 | C25 | H12 | 0.8° | 0.0° |
| H12 | C25 | C26 | H13 | 0.1° | 0.0° |
| H13 | C26 | C27 | H14 | 0.0° | 0.0° |
| H14 | C27 | C28 | H15 | 0.9° | 0.3° |
| H18 | C13 | C14 | H19 | 0.4° | 0.1° |
| H19 | C14 | C15 | H20 | 0.1° | 0.0° |
| H20 | C15 | C16 | H21 | 0.4° | 0.0° |
| H21 | C16 | C17 | H22 | 0.5° | 0.1° |
