4LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O1 | sing | 1.21Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C3 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.46Å | |
| C24 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.39Å | |
| C7 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.41Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N5 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.43Å | |
| C15 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.49Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.51Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.49Å | |
| C18 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | C2 | 108.5° | 112.0° |
| N1 | O1 | C3 | 108.1° | 111.8° |
| N1 | C2 | C1 | 123.8° | 126.8° |
| N1 | C2 | C5 | 108.4° | 106.3° |
| O1 | C3 | C4 | 118.3° | 126.9° |
| O1 | C3 | C5 | 110.0° | 106.3° |
| C1 | C2 | C5 | 127.8° | 126.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C5 | C3 | 105.0° | 103.7° |
| C2 | C5 | C6 | 128.5° | 128.2° |
| C4 | C3 | C5 | 131.7° | 126.9° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C5 | C6 | 126.3° | 128.2° |
| C5 | C6 | C24 | 122.6° | 119.9° |
| C5 | C6 | C7 | 117.1° | 119.9° |
| C6 | C24 | C11 | 118.0° | 120.0° |
| C24 | C6 | C7 | 120.3° | 120.2° |
| C6 | C24 | H23 | 121.0° | 120.0° |
| C24 | C11 | N2 | 126.9° | 132.1° |
| C24 | C11 | C10 | 122.9° | 119.6° |
| C11 | C24 | H23 | 121.0° | 120.0° |
| C11 | N2 | C12 | 107.3° | 110.3° |
| N2 | C11 | C10 | 110.2° | 108.3° |
| C11 | N2 | H11 | 126.3° | 124.8° |
| N2 | C12 | C23 | 127.5° | 133.4° |
| N2 | C12 | C13 | 110.3° | 108.5° |
| C12 | N2 | H11 | 126.4° | 124.9° |
| C6 | C7 | O2 | 115.8° | 120.0° |
| C6 | C7 | C9 | 120.9° | 120.0° |
| C11 | C10 | C13 | 106.2° | 106.5° |
| C11 | C10 | C9 | 120.2° | 120.2° |
| C23 | C12 | C13 | 122.2° | 118.1° |
| C12 | C23 | C22 | 114.1° | 119.2° |
| C12 | C23 | H22 | 122.9° | 120.5° |
| C12 | C13 | C10 | 106.0° | 106.5° |
| C12 | C13 | C14 | 118.9° | 119.2° |
| C23 | C22 | N5 | 126.0° | 121.6° |
| C23 | C22 | H21 | 117.0° | 119.2° |
| C22 | C23 | H22 | 122.9° | 120.4° |
| O2 | C7 | C9 | 123.2° | 120.0° |
| C7 | O2 | C8 | 119.4° | 117.0° |
| C7 | C9 | C10 | 117.7° | 119.9° |
| C7 | C9 | H10 | 121.2° | 120.0° |
| C13 | C10 | C9 | 133.5° | 133.4° |
| C10 | C13 | C14 | 135.1° | 134.4° |
| C10 | C9 | H10 | 121.2° | 120.1° |
| O2 | C8 | H8 | 109.5° | 109.5° |
| O2 | C8 | H7 | 109.5° | 109.4° |
| O2 | C8 | H9 | 109.5° | 109.5° |
| C13 | C14 | N5 | 119.5° | 120.1° |
| C13 | C14 | C15 | 124.1° | 120.0° |
| C22 | N5 | C14 | 119.1° | 121.9° |
| N5 | C22 | H21 | 117.0° | 119.2° |
| N5 | C14 | C15 | 116.3° | 119.9° |
| C14 | C15 | C16 | 126.3° | 126.3° |
| C14 | C15 | C18 | 128.2° | 126.3° |
| C16 | C15 | C18 | 105.5° | 107.5° |
| C15 | C16 | C17 | 131.4° | 126.2° |
| C15 | C16 | N3 | 105.4° | 107.6° |
| C15 | C18 | C19 | 128.1° | 125.9° |
| C15 | C18 | N4 | 110.5° | 108.1° |
| C17 | C16 | N3 | 123.2° | 126.2° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.4° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C21 | C19 | C18 | 118.4° | 117.5° |
| C21 | C19 | C20 | 58.6° | 60.0° |
| C19 | C21 | C20 | 60.7° | 60.0° |
| C21 | C19 | H16 | 115.5° | 117.5° |
| C19 | C21 | H20 | 119.9° | 117.5° |
| C19 | C21 | H19 | 119.9° | 117.5° |
| C18 | C19 | C20 | 120.1° | 117.5° |
| C19 | C18 | N4 | 121.3° | 126.0° |
| C18 | C19 | H16 | 116.3° | 115.6° |
| C19 | C20 | C21 | 60.7° | 60.0° |
| C20 | C19 | H16 | 115.5° | 117.5° |
| C19 | C20 | H17 | 119.9° | 117.6° |
| C19 | C20 | H18 | 119.9° | 117.5° |
| C16 | N3 | N4 | 113.5° | 108.3° |
| C16 | N3 | H15 | 123.3° | 125.8° |
| C21 | C20 | H17 | 119.9° | 117.5° |
| C21 | C20 | H18 | 119.9° | 117.5° |
| C20 | C21 | H20 | 119.9° | 117.5° |
| C20 | C21 | H19 | 119.9° | 117.5° |
| C18 | N4 | N3 | 105.0° | 108.6° |
| N4 | N3 | H15 | 123.2° | 125.9° |
| H8 | C8 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.4° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H14 | C17 | H13 | 109.4° | 109.5° |
| H14 | C17 | H12 | 109.5° | 109.5° |
| H13 | C17 | H12 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 115.5° |
| H20 | C21 | H19 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C2 | C1 | 178.2° | 179.9° |
| O1 | N1 | C2 | C5 | 1.3° | 0.1° |
| N1 | O1 | C3 | C4 | 177.9° | 179.9° |
| N1 | O1 | C3 | C5 | 1.1° | 0.3° |
| C2 | N1 | O1 | C3 | 0.2° | 0.1° |
| N1 | C2 | C1 | C5 | 179.4° | 179.7° |
| N1 | C2 | C5 | C3 | 1.9° | 0.2° |
| N1 | C2 | C5 | C6 | 173.6° | 179.8° |
| N1 | C2 | C1 | H3 | 0.0° | 89.8° |
| N1 | C2 | C1 | H1 | 120.0° | 30.2° |
| N1 | C2 | C1 | H2 | 120.0° | 150.3° |
| O1 | C3 | C5 | C2 | 1.8° | 0.3° |
| O1 | C3 | C4 | C5 | 178.7° | 179.6° |
| O1 | C3 | C5 | C6 | 173.8° | 179.8° |
| O1 | C3 | C4 | H4 | 0.0° | 90.3° |
| O1 | C3 | C4 | H5 | 120.0° | 29.7° |
| O1 | C3 | C4 | H6 | 120.0° | 149.7° |
| C1 | C2 | C5 | C3 | 177.5° | 180.0° |
| C1 | C2 | C5 | C6 | 7.0° | 0.1° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C5 | C3 | C4 | 176.9° | 180.0° |
| C2 | C5 | C3 | C6 | 175.6° | 179.9° |
| C2 | C5 | C6 | C24 | 62.5° | 90.0° |
| C2 | C5 | C6 | C7 | 117.2° | 90.0° |
| C5 | C2 | C1 | H3 | 179.4° | 90.0° |
| C5 | C2 | C1 | H1 | 60.7° | 150.0° |
| C5 | C2 | C1 | H2 | 59.4° | 30.0° |
| C4 | C3 | C5 | C6 | 7.4° | 0.1° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C5 | C6 | C24 | 122.9° | 90.1° |
| C3 | C5 | C6 | C7 | 57.4° | 90.0° |
| C5 | C3 | C4 | H4 | 178.7° | 90.0° |
| C5 | C3 | C4 | H5 | 58.7° | 149.9° |
| C5 | C3 | C4 | H6 | 61.3° | 30.0° |
| C5 | C6 | C24 | C7 | 179.7° | 180.0° |
| C5 | C6 | C24 | C11 | 179.0° | 179.8° |
| C5 | C6 | C7 | O2 | 0.6° | 0.0° |
| C5 | C6 | C7 | C9 | 179.2° | 179.9° |
| C5 | C6 | C24 | H23 | 1.0° | 0.1° |
| C6 | C24 | C11 | H23 | 180.0° | 179.7° |
| C6 | C24 | C11 | N2 | 176.2° | 179.7° |
| C6 | C24 | C11 | C10 | 0.3° | 0.2° |
| C24 | C6 | C7 | O2 | 179.1° | 180.0° |
| C24 | C6 | C7 | C9 | 0.5° | 0.0° |
| C24 | C11 | N2 | C10 | 176.8° | 180.0° |
| C24 | C11 | N2 | C12 | 176.0° | 180.0° |
| C11 | C24 | C6 | C7 | 0.7° | 0.3° |
| C24 | C11 | C10 | C13 | 178.2° | 180.0° |
| C24 | C11 | C10 | C9 | 1.6° | 0.0° |
| C24 | C11 | N2 | H11 | 4.0° | 0.0° |
| C11 | N2 | C12 | H11 | 180.0° | 180.0° |
| C11 | N2 | C12 | C23 | 176.2° | 180.0° |
| C11 | N2 | C12 | C13 | 2.6° | 0.0° |
| N2 | C11 | C10 | C13 | 1.2° | 0.0° |
| N2 | C11 | C10 | C9 | 175.4° | 180.0° |
| N2 | C11 | C24 | H23 | 3.8° | 0.0° |
| C12 | N2 | C11 | C10 | 0.8° | 0.0° |
| N2 | C12 | C23 | C13 | 178.6° | 180.0° |
| N2 | C12 | C23 | C22 | 179.2° | 180.0° |
| N2 | C12 | C13 | C10 | 3.3° | 0.0° |
| N2 | C12 | C13 | C14 | 177.1° | 180.0° |
| N2 | C12 | C23 | H22 | 0.7° | 0.1° |
| C6 | C7 | O2 | C9 | 178.5° | 179.9° |
| C6 | C7 | C9 | C10 | 0.7° | 0.3° |
| C6 | C7 | O2 | C8 | 166.3° | 178.0° |
| C6 | C7 | C9 | H10 | 179.3° | 180.0° |
| C7 | C6 | C24 | H23 | 179.3° | 180.0° |
| C11 | C10 | C13 | C12 | 2.6° | 0.0° |
| C11 | C10 | C9 | C7 | 1.7° | 0.3° |
| C11 | C10 | C13 | C9 | 175.9° | 179.9° |
| C11 | C10 | C13 | C14 | 177.8° | 180.0° |
| C11 | C10 | C9 | H10 | 178.3° | 180.0° |
| C10 | C11 | C24 | H23 | 179.7° | 180.0° |
| C10 | C11 | N2 | H11 | 179.2° | 180.0° |
| C12 | C23 | C22 | H22 | 180.0° | 179.9° |
| C23 | C12 | C13 | C10 | 175.5° | 180.0° |
| C23 | C12 | C13 | C14 | 4.1° | 0.0° |
| C12 | C23 | C22 | N5 | 1.2° | 0.0° |
| C12 | C23 | C22 | H21 | 178.8° | 180.0° |
| C23 | C12 | N2 | H11 | 3.8° | 0.0° |
| C13 | C12 | C23 | C22 | 2.1° | 0.0° |
| C12 | C13 | C10 | C14 | 179.5° | 179.9° |
| C12 | C13 | C10 | C9 | 173.3° | 180.0° |
| C12 | C13 | C14 | N5 | 2.7° | 0.0° |
| C12 | C13 | C14 | C15 | 174.9° | 180.0° |
| C13 | C12 | C23 | H22 | 177.9° | 180.0° |
| C13 | C12 | N2 | H11 | 177.4° | 180.0° |
| C23 | C22 | N5 | H21 | 180.0° | 180.0° |
| C23 | C22 | N5 | C14 | 2.5° | 0.0° |
| O2 | C7 | C9 | C10 | 177.7° | 179.8° |
| C7 | O2 | C8 | H8 | 180.0° | 60.0° |
| C7 | O2 | C8 | H7 | 60.0° | 60.0° |
| C7 | O2 | C8 | H9 | 60.0° | 180.0° |
| O2 | C7 | C9 | H10 | 2.2° | 0.1° |
| C7 | C9 | C10 | C13 | 177.2° | 179.8° |
| C7 | C9 | C10 | H10 | 180.0° | 179.7° |
| C9 | C7 | O2 | C8 | 15.2° | 2.1° |
| C10 | C13 | C14 | N5 | 176.8° | 179.9° |
| C10 | C13 | C14 | C15 | 5.6° | 0.0° |
| C13 | C10 | C9 | H10 | 2.8° | 0.1° |
| C9 | C10 | C13 | C14 | 6.2° | 0.1° |
| O2 | C8 | H8 | H7 | 120.0° | 120.0° |
| O2 | C8 | H8 | H9 | 120.0° | 120.0° |
| O2 | C8 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | N5 | C22 | 0.4° | 0.0° |
| C13 | C14 | N5 | C15 | 177.8° | 180.0° |
| C13 | C14 | C15 | C16 | 124.9° | 116.9° |
| C13 | C14 | C15 | C18 | 52.7° | 63.1° |
| C22 | N5 | C14 | C15 | 178.1° | 180.0° |
| N5 | C22 | C23 | H22 | 178.8° | 179.9° |
| N5 | C14 | C15 | C16 | 57.4° | 63.2° |
| N5 | C14 | C15 | C18 | 125.0° | 116.8° |
| C14 | N5 | C22 | H21 | 177.5° | 180.0° |
| C14 | C15 | C16 | C18 | 178.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.3° | 0.2° |
| C14 | C15 | C18 | C19 | 2.7° | 0.1° |
| C14 | C15 | C16 | N3 | 177.6° | 180.0° |
| C14 | C15 | C18 | N4 | 177.1° | 180.0° |
| C15 | C16 | C17 | N3 | 179.9° | 179.7° |
| C16 | C15 | C18 | C19 | 179.4° | 179.9° |
| C16 | C15 | C18 | N4 | 0.8° | 0.0° |
| C15 | C16 | N3 | N4 | 0.1° | 0.0° |
| C15 | C16 | N3 | H15 | 179.9° | 180.0° |
| C15 | C16 | C17 | H14 | 90.1° | 84.1° |
| C15 | C16 | C17 | H13 | 150.0° | 35.8° |
| C15 | C16 | C17 | H12 | 29.9° | 155.8° |
| C18 | C15 | C16 | C17 | 179.7° | 179.8° |
| C15 | C18 | C19 | C21 | 142.4° | 122.4° |
| C15 | C18 | C19 | N4 | 179.8° | 179.9° |
| C15 | C18 | C19 | C20 | 149.5° | 169.0° |
| C18 | C15 | C16 | N3 | 0.4° | 0.0° |
| C15 | C18 | N4 | N3 | 0.9° | 0.0° |
| C15 | C18 | C19 | H16 | 2.1° | 23.3° |
| C17 | C16 | N3 | N4 | 179.8° | 179.8° |
| C17 | C16 | N3 | H15 | 0.2° | 0.3° |
| C16 | C17 | H14 | H13 | 120.0° | 120.0° |
| C16 | C17 | H14 | H12 | 120.0° | 120.0° |
| C16 | C17 | H13 | H12 | 120.0° | 120.0° |
| C21 | C19 | C18 | C20 | 68.1° | 68.6° |
| C21 | C19 | C18 | H16 | 144.5° | 145.7° |
| C21 | C19 | C20 | H16 | 105.5° | 107.5° |
| C19 | C21 | C20 | H20 | 109.7° | 107.5° |
| C19 | C21 | C20 | H19 | 109.7° | 107.5° |
| C21 | C19 | C18 | N4 | 37.4° | 57.5° |
| C21 | C19 | C20 | H17 | 109.6° | 107.4° |
| C21 | C19 | C20 | H18 | 109.6° | 107.5° |
| C19 | C21 | H20 | H19 | 144.3° | 145.7° |
| C18 | C19 | C20 | H16 | 147.6° | 145.0° |
| C19 | C18 | N4 | N3 | 179.3° | 179.9° |
| C18 | C19 | C20 | H17 | 2.8° | 0.1° |
| C18 | C19 | C20 | H18 | 143.5° | 145.0° |
| C18 | C19 | C21 | H20 | 140.6° | 145.0° |
| C18 | C19 | C21 | H19 | 0.0° | 0.1° |
| C20 | C19 | C18 | N4 | 30.8° | 11.1° |
| C19 | C20 | H17 | H18 | 144.4° | 145.8° |
| C16 | N3 | N4 | C18 | 0.6° | 0.0° |
| C16 | N3 | N4 | H15 | 180.0° | 180.0° |
| N3 | C16 | C17 | H14 | 90.0° | 95.6° |
| N3 | C16 | C17 | H13 | 29.9° | 144.5° |
| N3 | C16 | C17 | H12 | 150.0° | 24.5° |
| C21 | C20 | H17 | H18 | 144.3° | 145.6° |
| C20 | C21 | H20 | H19 | 144.3° | 145.7° |
| C18 | N4 | N3 | H15 | 179.3° | 180.0° |
| N4 | C18 | C19 | H16 | 178.1° | 156.8° |
| H8 | C8 | H7 | H9 | 120.0° | 120.0° |
| H4 | C4 | H5 | H6 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H14 | C17 | H13 | H12 | 120.0° | 120.0° |
| H16 | C19 | C20 | H17 | 144.8° | 145.0° |
| H16 | C19 | C20 | H18 | 4.1° | 0.1° |
| H16 | C19 | C21 | H20 | 4.1° | 0.0° |
| H16 | C19 | C21 | H19 | 144.8° | 145.0° |
| H17 | C20 | C21 | H20 | 140.6° | 145.0° |
| H17 | C20 | C21 | H19 | 0.0° | 0.1° |
| H18 | C20 | C21 | H20 | 0.0° | 0.1° |
| H18 | C20 | C21 | H19 | 140.7° | 145.0° |
| H21 | C22 | C23 | H22 | 1.2° | 0.1° |
