1JD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| O1 | C7 | doub | 1.21Å | 1.25Å | |
| C5 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.39Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | O2 | sing | 1.43Å | 1.42Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| CL1 | C19 | sing | 1.74Å | 1.73Å | |
| C8 | O3 | sing | 1.43Å | 1.43Å | |
| C15 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.42Å | Aromatic |
| O3 | C13 | sing | 1.35Å | 1.34Å | |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| N4 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C18 | sing | 1.40Å | 1.41Å | |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.3° | 120.3° |
| C1 | C2 | C6 | 119.2° | 120.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.8° | 118.5° |
| C3 | C2 | C6 | 118.5° | 119.3° |
| C2 | C3 | H4 | 120.6° | 120.7° |
| C3 | C4 | C5 | 118.6° | 119.1° |
| C4 | C3 | H4 | 120.6° | 120.8° |
| C3 | C4 | H5 | 120.7° | 120.5° |
| C2 | C6 | N1 | 124.4° | 120.9° |
| C2 | C6 | H6 | 117.8° | 119.6° |
| C4 | C5 | N1 | 120.4° | 120.6° |
| C4 | C5 | N2 | 123.1° | 119.7° |
| C5 | C4 | H5 | 120.7° | 120.4° |
| C6 | N1 | C5 | 119.3° | 121.6° |
| N1 | C6 | H6 | 117.8° | 119.5° |
| O1 | C7 | N2 | 124.7° | 120.0° |
| O1 | C7 | C8 | 121.3° | 120.0° |
| N1 | C5 | N2 | 116.5° | 119.7° |
| C5 | N2 | C7 | 126.7° | 120.0° |
| C5 | N2 | H7 | 116.7° | 120.0° |
| C11 | C10 | O2 | 109.7° | 109.5° |
| C11 | C10 | C12 | 109.7° | 109.5° |
| C11 | C10 | H11 | 109.3° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.4° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| N2 | C7 | C8 | 113.9° | 120.0° |
| C7 | N2 | H7 | 116.6° | 120.0° |
| C7 | C8 | C9 | 114.1° | 109.5° |
| C7 | C8 | O3 | 110.7° | 109.5° |
| C7 | C8 | H8 | 107.8° | 109.5° |
| C8 | C9 | O2 | 106.6° | 109.5° |
| C9 | C8 | O3 | 106.8° | 109.5° |
| C9 | C8 | H8 | 108.1° | 109.4° |
| C8 | C9 | H9 | 110.2° | 109.5° |
| C8 | C9 | H10 | 110.2° | 109.5° |
| C9 | O2 | C10 | 113.3° | 114.0° |
| O2 | C9 | H9 | 110.2° | 109.4° |
| O2 | C9 | H10 | 110.2° | 109.5° |
| O2 | C10 | C12 | 108.5° | 109.5° |
| O2 | C10 | H11 | 110.6° | 109.5° |
| C12 | C10 | H11 | 109.1° | 109.5° |
| C10 | C12 | H15 | 109.5° | 109.5° |
| C10 | C12 | H16 | 109.5° | 109.5° |
| C10 | C12 | H17 | 109.5° | 109.5° |
| CL1 | C19 | C20 | 123.3° | 120.5° |
| CL1 | C19 | C18 | 116.6° | 120.4° |
| C8 | O3 | C13 | 117.0° | 117.0° |
| O3 | C8 | H8 | 109.1° | 109.5° |
| N3 | C15 | C14 | 111.1° | 107.7° |
| C15 | N3 | N4 | 106.0° | 110.0° |
| N3 | C15 | H18 | 124.5° | 126.1° |
| C15 | C14 | C13 | 140.4° | 135.1° |
| C15 | C14 | C16 | 105.1° | 106.4° |
| C14 | C15 | H18 | 124.5° | 126.2° |
| O3 | C13 | C14 | 119.9° | 120.8° |
| O3 | C13 | N6 | 119.8° | 120.9° |
| N3 | N4 | C16 | 111.3° | 109.2° |
| N3 | N4 | C18 | 119.2° | 125.4° |
| C13 | C14 | C16 | 114.4° | 118.5° |
| C14 | C13 | N6 | 120.3° | 118.4° |
| C14 | C16 | N4 | 106.4° | 106.7° |
| C14 | C16 | N5 | 127.5° | 118.7° |
| C13 | N6 | C17 | 118.0° | 121.2° |
| C16 | N4 | C18 | 129.2° | 125.4° |
| N4 | C16 | N5 | 126.0° | 134.7° |
| N4 | C18 | C19 | 120.1° | 119.7° |
| N4 | C18 | N7 | 115.8° | 119.7° |
| C20 | C19 | C18 | 120.1° | 119.1° |
| C19 | C20 | C21 | 117.5° | 118.5° |
| C19 | C20 | H20 | 121.3° | 120.8° |
| C19 | C18 | N7 | 124.1° | 120.6° |
| C16 | N5 | C17 | 110.7° | 120.6° |
| N6 | C17 | N5 | 129.0° | 122.7° |
| N6 | C17 | H19 | 115.5° | 118.7° |
| C20 | C21 | C22 | 120.0° | 119.3° |
| C21 | C20 | H20 | 121.3° | 120.8° |
| C20 | C21 | H21 | 120.0° | 120.3° |
| C18 | N7 | C22 | 115.7° | 121.6° |
| N5 | C17 | H19 | 115.5° | 118.6° |
| N7 | C22 | C21 | 122.6° | 120.9° |
| N7 | C22 | H22 | 118.7° | 119.5° |
| C22 | C21 | H21 | 120.0° | 120.4° |
| C21 | C22 | H22 | 118.7° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C6 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C6 | N1 | 179.8° | 179.7° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C1 | C2 | C6 | H6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C6 | N1 | 0.0° | 0.5° |
| C3 | C2 | C1 | H1 | 89.9° | 89.7° |
| C3 | C2 | C1 | H2 | 150.1° | 30.2° |
| C3 | C2 | C1 | H3 | 30.1° | 150.3° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C6 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 0.2° | 0.0° |
| C3 | C4 | C5 | N2 | 179.4° | 180.0° |
| C2 | C6 | N1 | H6 | 180.0° | 179.7° |
| C2 | C6 | N1 | C5 | 0.2° | 0.6° |
| C6 | C2 | C1 | H1 | 89.9° | 90.1° |
| C6 | C2 | C1 | H2 | 30.1° | 150.0° |
| C6 | C2 | C1 | H3 | 150.1° | 30.0° |
| C6 | C2 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | N1 | C6 | 0.3° | 0.3° |
| C4 | C5 | N1 | N2 | 179.2° | 180.0° |
| C4 | C5 | N2 | C7 | 14.8° | 174.8° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | N2 | H7 | 165.2° | 5.1° |
| C6 | N1 | C5 | N2 | 179.5° | 179.7° |
| O1 | C7 | N2 | C5 | 0.2° | 5.2° |
| O1 | C7 | N2 | C8 | 179.8° | 179.9° |
| O1 | C7 | C8 | C9 | 108.0° | 120.0° |
| O1 | C7 | C8 | O3 | 12.6° | 0.0° |
| O1 | C7 | N2 | H7 | 179.8° | 174.9° |
| O1 | C7 | C8 | H8 | 131.9° | 120.1° |
| N1 | C5 | N2 | C7 | 166.0° | 5.2° |
| N1 | C5 | C4 | H5 | 179.8° | 179.9° |
| C5 | N1 | C6 | H6 | 179.8° | 179.7° |
| N1 | C5 | N2 | H7 | 14.0° | 174.9° |
| C5 | N2 | C7 | H7 | 180.0° | 180.0° |
| C5 | N2 | C7 | C8 | 179.6° | 174.9° |
| N2 | C5 | C4 | H5 | 0.6° | 0.1° |
| C11 | C10 | O2 | C9 | 81.2° | 90.0° |
| C11 | C10 | O2 | C12 | 119.8° | 120.0° |
| C11 | C10 | O2 | H11 | 120.6° | 120.0° |
| C11 | C10 | C12 | H11 | 119.7° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 119.9° |
| C10 | C11 | H12 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C11 | C10 | C12 | H15 | 180.0° | 180.0° |
| C11 | C10 | C12 | H16 | 60.0° | 60.0° |
| C11 | C10 | C12 | H17 | 60.0° | 60.0° |
| N2 | C7 | C8 | C9 | 72.1° | 60.0° |
| N2 | C7 | C8 | O3 | 167.3° | 180.0° |
| N2 | C7 | C8 | H8 | 48.0° | 60.0° |
| C7 | C8 | C9 | O3 | 122.7° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | O2 | 173.9° | 55.0° |
| C7 | C8 | O3 | H8 | 118.6° | 120.0° |
| C7 | C8 | O3 | C13 | 74.2° | 150.0° |
| C8 | C7 | N2 | H7 | 0.4° | 5.1° |
| C7 | C8 | C9 | H9 | 66.5° | 65.0° |
| C7 | C8 | C9 | H10 | 54.4° | 175.0° |
| C8 | C9 | O2 | H9 | 119.5° | 120.0° |
| C8 | C9 | O2 | H10 | 119.6° | 120.0° |
| C8 | C9 | O2 | C10 | 154.6° | 180.0° |
| C9 | C8 | O3 | H8 | 116.7° | 120.0° |
| C9 | C8 | O3 | C13 | 161.0° | 90.0° |
| C8 | C9 | H9 | H10 | 121.3° | 120.0° |
| C9 | O2 | C10 | C12 | 159.0° | 150.0° |
| O2 | C9 | C8 | O3 | 63.3° | 65.0° |
| O2 | C9 | C8 | H8 | 54.0° | 175.0° |
| O2 | C9 | H9 | H10 | 121.3° | 119.9° |
| C9 | O2 | C10 | H11 | 39.5° | 30.0° |
| O2 | C10 | C12 | H11 | 120.5° | 120.0° |
| C10 | O2 | C9 | H9 | 35.1° | 60.0° |
| C10 | O2 | C9 | H10 | 85.9° | 60.0° |
| O2 | C10 | C11 | H12 | 180.0° | 60.0° |
| O2 | C10 | C11 | H13 | 60.0° | 180.0° |
| O2 | C10 | C11 | H14 | 60.0° | 60.0° |
| O2 | C10 | C12 | H15 | 60.2° | 60.0° |
| O2 | C10 | C12 | H16 | 59.9° | 180.0° |
| O2 | C10 | C12 | H17 | 179.9° | 60.0° |
| C12 | C10 | C11 | H12 | 60.9° | 60.0° |
| C12 | C10 | C11 | H13 | 59.1° | 60.0° |
| C12 | C10 | C11 | H14 | 179.1° | 180.0° |
| C10 | C12 | H15 | H16 | 120.0° | 120.0° |
| C10 | C12 | H15 | H17 | 120.0° | 120.0° |
| C10 | C12 | H16 | H17 | 120.0° | 120.0° |
| CL1 | C19 | C18 | N4 | 1.3° | 0.1° |
| CL1 | C19 | C20 | C18 | 179.5° | 180.0° |
| CL1 | C19 | C20 | C21 | 179.9° | 180.0° |
| CL1 | C19 | C18 | N7 | 179.3° | 179.8° |
| CL1 | C19 | C20 | H20 | 0.1° | 0.0° |
| C8 | O3 | C13 | C14 | 168.8° | 179.7° |
| C8 | O3 | C13 | N6 | 11.2° | 0.0° |
| O3 | C8 | C9 | H9 | 56.2° | 175.0° |
| O3 | C8 | C9 | H10 | 177.1° | 55.0° |
| N3 | C15 | C14 | H18 | 180.0° | 180.0° |
| N3 | C15 | C14 | C13 | 179.8° | 180.0° |
| N3 | C15 | C14 | C16 | 0.3° | 0.0° |
| C15 | N3 | N4 | C16 | 2.4° | 0.0° |
| C15 | N3 | N4 | C18 | 176.7° | 179.9° |
| C15 | C14 | C13 | O3 | 0.1° | 0.0° |
| C14 | C15 | N3 | N4 | 1.2° | 0.0° |
| C15 | C14 | C13 | C16 | 179.5° | 180.0° |
| C15 | C14 | C13 | N6 | 179.9° | 179.8° |
| C15 | C14 | C16 | N4 | 1.7° | 0.0° |
| C15 | C14 | C16 | N5 | 179.6° | 179.9° |
| O3 | C13 | C14 | N6 | 180.0° | 179.8° |
| O3 | C13 | C14 | C16 | 179.6° | 180.0° |
| O3 | C13 | N6 | C17 | 179.8° | 179.7° |
| C13 | O3 | C8 | H8 | 44.3° | 30.0° |
| N3 | N4 | C16 | C14 | 2.6° | 0.0° |
| N3 | N4 | C16 | C18 | 173.7° | 179.9° |
| N3 | N4 | C18 | C19 | 81.4° | 0.3° |
| N3 | N4 | C16 | N5 | 179.5° | 179.9° |
| N3 | N4 | C18 | N7 | 100.5° | 179.9° |
| N4 | N3 | C15 | H18 | 178.8° | 180.0° |
| C13 | C14 | C16 | N4 | 178.6° | 180.0° |
| C13 | C14 | C16 | N5 | 0.8° | 0.1° |
| C14 | C13 | N6 | C17 | 0.2° | 0.6° |
| C13 | C14 | C15 | H18 | 0.2° | 0.0° |
| C16 | C14 | C13 | N6 | 0.4° | 0.2° |
| C14 | C16 | N4 | N5 | 177.9° | 179.9° |
| C14 | C16 | N4 | C18 | 176.2° | 179.9° |
| C14 | C16 | N5 | C17 | 0.8° | 0.0° |
| C16 | C14 | C15 | H18 | 179.7° | 180.0° |
| C13 | N6 | C17 | N5 | 0.3° | 0.6° |
| C13 | N6 | C17 | H19 | 179.7° | 179.7° |
| C16 | N4 | C18 | C19 | 91.8° | 179.8° |
| C16 | N4 | C18 | N7 | 86.3° | 0.0° |
| N4 | C16 | N5 | C17 | 178.3° | 180.0° |
| N4 | C18 | C19 | C20 | 179.1° | 180.0° |
| N4 | C18 | C19 | N7 | 178.0° | 179.7° |
| C18 | N4 | C16 | N5 | 5.9° | 0.0° |
| N4 | C18 | N7 | C22 | 179.3° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C18 | N7 | 1.1° | 0.2° |
| C19 | C20 | C21 | C22 | 0.2° | 0.1° |
| C19 | C20 | C21 | H21 | 179.8° | 179.9° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | N7 | C22 | 1.2° | 0.5° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C16 | N5 | C17 | N6 | 0.5° | 0.3° |
| C16 | N5 | C17 | H19 | 179.5° | 179.9° |
| N6 | C17 | N5 | H19 | 180.0° | 179.7° |
| C20 | C21 | C22 | N7 | 0.0° | 0.3° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C18 | N7 | C22 | C21 | 0.7° | 0.5° |
| C18 | N7 | C22 | H22 | 179.3° | 179.8° |
| N7 | C22 | C21 | H22 | 180.0° | 179.7° |
| N7 | C22 | C21 | H21 | 180.0° | 179.8° |
| C22 | C21 | C20 | H20 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 173.5° | 55.0° |
| H8 | C8 | C9 | H10 | 65.6° | 65.0° |
| H11 | C10 | C11 | H12 | 58.6° | 180.0° |
| H11 | C10 | C11 | H13 | 178.6° | 60.0° |
| H11 | C10 | C11 | H14 | 61.4° | 60.0° |
| H11 | C10 | C12 | H15 | 60.3° | 60.0° |
| H11 | C10 | C12 | H16 | 179.7° | 60.0° |
| H11 | C10 | C12 | H17 | 59.7° | 180.0° |
| H12 | C11 | H13 | H14 | 120.0° | 120.1° |
| H15 | C12 | H16 | H17 | 120.0° | 119.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.2° |
