1J9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C10 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C15 | sing | 1.43Å | 1.42Å | |
| N1 | N2 | sing | 1.40Å | 1.34Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.72Å | |
| C10 | C8 | sing | 1.41Å | 1.37Å | Aromatic |
| C10 | O1 | sing | 1.35Å | 1.38Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| N2 | C9 | doub | 1.30Å | 1.34Å | Aromatic |
| O2 | C14 | sing | 1.43Å | 1.41Å | |
| O2 | C13 | sing | 1.43Å | 1.42Å | |
| C12 | O1 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| N5 | C16 | sing | 1.35Å | 1.36Å | |
| N5 | C17 | sing | 1.39Å | 1.42Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| N6 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| N6 | C21 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C1 | C6 | C5 | 118.1° | 120.0° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| C1 | C6 | H4 | 121.0° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.1° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C5 | N1 | 118.4° | 120.1° |
| C6 | C5 | C4 | 122.4° | 119.8° |
| C5 | C6 | H4 | 121.0° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C3 | C2 | H2 | 119.4° | 119.9° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| C11 | N4 | C7 | 109.0° | 120.6° |
| N4 | C11 | N3 | 131.0° | 122.7° |
| N4 | C11 | H6 | 114.5° | 118.7° |
| N4 | C7 | N1 | 128.0° | 134.6° |
| N4 | C7 | C8 | 126.5° | 118.9° |
| C11 | N3 | C10 | 116.7° | 121.2° |
| N3 | C11 | H6 | 114.5° | 118.6° |
| N1 | C5 | C4 | 119.2° | 120.1° |
| C5 | N1 | C7 | 125.2° | 125.9° |
| C5 | N1 | N2 | 119.0° | 125.8° |
| C5 | C4 | C3 | 119.2° | 119.9° |
| C5 | C4 | CL2 | 120.0° | 120.0° |
| N3 | C10 | C8 | 118.8° | 118.5° |
| N3 | C10 | O1 | 121.3° | 120.8° |
| N1 | C7 | C8 | 105.5° | 106.5° |
| C7 | N1 | N2 | 113.3° | 108.3° |
| C7 | C8 | C10 | 118.0° | 118.2° |
| C7 | C8 | C9 | 105.5° | 107.0° |
| C3 | C4 | CL2 | 120.8° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| O3 | C15 | C14 | 111.1° | 109.5° |
| O3 | C15 | H12 | 109.1° | 109.5° |
| O3 | C15 | H13 | 109.0° | 109.5° |
| C15 | O3 | H14 | 109.5° | 114.0° |
| N1 | N2 | C9 | 104.7° | 109.7° |
| C8 | C10 | O1 | 119.9° | 120.8° |
| C10 | C8 | C9 | 136.5° | 134.7° |
| C10 | O1 | C12 | 108.0° | 117.0° |
| C8 | C9 | N2 | 111.0° | 108.5° |
| C8 | C9 | H5 | 124.5° | 125.8° |
| C15 | C14 | O2 | 108.2° | 109.5° |
| C15 | C14 | H10 | 109.8° | 109.5° |
| C15 | C14 | H11 | 109.8° | 109.5° |
| C14 | C15 | H12 | 109.1° | 109.4° |
| C14 | C15 | H13 | 109.1° | 109.5° |
| N2 | C9 | H5 | 124.5° | 125.7° |
| C14 | O2 | C13 | 108.6° | 114.0° |
| O2 | C14 | H10 | 109.8° | 109.4° |
| O2 | C14 | H11 | 109.8° | 109.5° |
| O2 | C13 | C12 | 106.8° | 109.4° |
| O2 | C13 | H8 | 110.1° | 109.5° |
| O2 | C13 | H9 | 110.1° | 109.5° |
| O1 | C12 | C13 | 105.5° | 109.5° |
| O1 | C12 | C16 | 103.7° | 109.5° |
| O1 | C12 | H7 | 113.2° | 109.5° |
| C13 | C12 | C16 | 110.6° | 109.5° |
| C13 | C12 | H7 | 111.5° | 109.4° |
| C12 | C13 | H8 | 110.1° | 109.5° |
| C12 | C13 | H9 | 110.1° | 109.5° |
| C12 | C16 | N5 | 112.3° | 120.0° |
| C12 | C16 | O4 | 123.2° | 120.0° |
| C16 | C12 | H7 | 111.9° | 109.5° |
| C16 | N5 | C17 | 120.8° | 120.0° |
| N5 | C16 | O4 | 124.5° | 120.0° |
| C16 | N5 | H15 | 119.6° | 120.0° |
| N5 | C17 | N6 | 114.7° | 119.7° |
| N5 | C17 | C18 | 123.2° | 119.7° |
| C17 | N5 | H15 | 119.6° | 120.0° |
| C17 | N6 | C21 | 116.6° | 121.6° |
| N6 | C17 | C18 | 122.2° | 120.7° |
| N6 | C21 | C20 | 126.0° | 120.8° |
| N6 | C21 | H18 | 117.0° | 119.5° |
| C17 | C18 | C19 | 119.8° | 119.1° |
| C17 | C18 | H16 | 120.1° | 120.5° |
| C21 | C20 | C19 | 117.5° | 119.3° |
| C21 | C20 | CL1 | 116.3° | 120.4° |
| C20 | C21 | H18 | 117.0° | 119.6° |
| C18 | C19 | C20 | 117.8° | 118.5° |
| C19 | C18 | H16 | 120.1° | 120.5° |
| C18 | C19 | H17 | 121.1° | 120.7° |
| C19 | C20 | CL1 | 126.2° | 120.3° |
| C20 | C19 | H17 | 121.1° | 120.8° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.7° | 0.1° |
| C1 | C6 | C5 | N1 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 179.1° | 180.0° |
| C6 | C5 | N1 | C4 | 179.6° | 179.9° |
| C6 | C5 | N1 | C7 | 91.4° | 0.2° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | N1 | N2 | 107.8° | 179.9° |
| C6 | C5 | C4 | CL2 | 179.8° | 180.0° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL2 | 179.6° | 179.9° |
| C3 | C2 | C1 | H1 | 179.3° | 179.7° |
| N4 | C11 | N3 | H6 | 180.0° | 180.0° |
| N4 | C11 | N3 | C10 | 0.5° | 0.0° |
| C11 | N4 | C7 | N1 | 179.7° | 180.0° |
| C11 | N4 | C7 | C8 | 0.8° | 0.0° |
| C7 | N4 | C11 | N3 | 0.3° | 0.0° |
| N4 | C7 | N1 | C5 | 19.2° | 0.0° |
| N4 | C7 | N1 | C8 | 179.1° | 179.9° |
| N4 | C7 | N1 | N2 | 179.1° | 179.7° |
| N4 | C7 | C8 | C10 | 0.5° | 0.0° |
| N4 | C7 | C8 | C9 | 179.1° | 180.0° |
| C7 | N4 | C11 | H6 | 179.7° | 180.0° |
| C11 | N3 | C10 | C8 | 0.7° | 0.0° |
| C11 | N3 | C10 | O1 | 179.7° | 180.0° |
| C5 | N1 | C7 | N2 | 161.7° | 179.8° |
| C5 | N1 | C7 | C8 | 161.7° | 180.0° |
| N1 | C5 | C4 | C3 | 179.3° | 180.0° |
| N1 | C5 | C4 | CL2 | 0.2° | 0.0° |
| C5 | N1 | N2 | C9 | 163.0° | 179.8° |
| N1 | C5 | C6 | H4 | 1.1° | 0.1° |
| C4 | C5 | N1 | C7 | 89.0° | 179.7° |
| C5 | C4 | C3 | CL2 | 179.5° | 180.0° |
| C4 | C5 | N1 | N2 | 71.8° | 0.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| N3 | C10 | C8 | C7 | 0.3° | 0.0° |
| N3 | C10 | C8 | O1 | 179.5° | 180.0° |
| N3 | C10 | C8 | C9 | 179.8° | 180.0° |
| N3 | C10 | O1 | C12 | 0.2° | 0.0° |
| C10 | N3 | C11 | H6 | 179.5° | 180.0° |
| N1 | C7 | C8 | C10 | 179.7° | 180.0° |
| N1 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | N1 | N2 | C9 | 0.0° | 0.4° |
| C8 | C7 | N1 | N2 | 0.1° | 0.2° |
| C7 | C8 | C10 | C9 | 179.5° | 180.0° |
| C7 | C8 | C10 | O1 | 179.8° | 180.0° |
| C7 | C8 | C9 | N2 | 0.1° | 0.3° |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| O3 | C15 | C14 | H12 | 120.3° | 120.0° |
| O3 | C15 | C14 | H13 | 120.2° | 120.1° |
| O3 | C15 | C14 | O2 | 78.8° | 65.0° |
| O3 | C15 | C14 | H10 | 41.0° | 55.0° |
| O3 | C15 | C14 | H11 | 161.3° | 175.0° |
| O3 | C15 | H12 | H13 | 119.3° | 120.1° |
| N1 | N2 | C9 | C8 | 0.0° | 0.4° |
| N1 | N2 | C9 | H5 | 180.0° | 179.8° |
| CL2 | C4 | C3 | H3 | 0.4° | 0.1° |
| C10 | C8 | C9 | N2 | 179.6° | 179.7° |
| C8 | C10 | O1 | C12 | 179.3° | 180.0° |
| C10 | C8 | C9 | H5 | 0.4° | 0.0° |
| O1 | C10 | C8 | C9 | 0.7° | 0.0° |
| C10 | O1 | C12 | C13 | 150.2° | 90.0° |
| C10 | O1 | C12 | C16 | 93.4° | 150.0° |
| C10 | O1 | C12 | H7 | 28.1° | 30.0° |
| C8 | C9 | N2 | H5 | 180.0° | 179.8° |
| C15 | C14 | O2 | H10 | 119.8° | 120.0° |
| C15 | C14 | O2 | H11 | 119.8° | 120.0° |
| C15 | C14 | O2 | C13 | 169.0° | 180.0° |
| C15 | C14 | H10 | H11 | 120.6° | 120.0° |
| C14 | C15 | H12 | H13 | 119.3° | 120.0° |
| C14 | C15 | O3 | H14 | 180.0° | 180.0° |
| C14 | O2 | C13 | C12 | 167.2° | 180.0° |
| C14 | O2 | C13 | H8 | 73.2° | 60.0° |
| C14 | O2 | C13 | H9 | 47.7° | 60.0° |
| O2 | C14 | H10 | H11 | 120.6° | 120.0° |
| O2 | C14 | C15 | H12 | 160.9° | 175.0° |
| O2 | C14 | C15 | H13 | 41.4° | 55.1° |
| O2 | C13 | C12 | O1 | 63.0° | 65.0° |
| O2 | C13 | C12 | H8 | 119.6° | 120.0° |
| O2 | C13 | C12 | H9 | 119.6° | 120.0° |
| O2 | C13 | C12 | C16 | 174.5° | 55.0° |
| O2 | C13 | C12 | H7 | 60.3° | 175.0° |
| O2 | C13 | H8 | H9 | 121.2° | 120.0° |
| C13 | O2 | C14 | H10 | 49.2° | 60.0° |
| C13 | O2 | C14 | H11 | 71.2° | 60.0° |
| O1 | C12 | C13 | C16 | 111.5° | 120.0° |
| O1 | C12 | C13 | H7 | 123.3° | 120.0° |
| O1 | C12 | C16 | H7 | 122.4° | 120.0° |
| O1 | C12 | C16 | N5 | 179.9° | 179.9° |
| O1 | C12 | C16 | O4 | 2.4° | 0.0° |
| O1 | C12 | C13 | H8 | 177.4° | 175.0° |
| O1 | C12 | C13 | H9 | 56.6° | 55.0° |
| C13 | C12 | C16 | H7 | 125.0° | 120.0° |
| C13 | C12 | C16 | N5 | 67.5° | 59.9° |
| C13 | C12 | C16 | O4 | 110.2° | 120.0° |
| C12 | C13 | H8 | H9 | 121.3° | 120.0° |
| C12 | C16 | N5 | O4 | 177.7° | 179.9° |
| C12 | C16 | N5 | C17 | 173.7° | 174.9° |
| C16 | C12 | C13 | H8 | 65.9° | 65.0° |
| C16 | C12 | C13 | H9 | 55.0° | 175.0° |
| C12 | C16 | N5 | H15 | 6.3° | 5.2° |
| C16 | N5 | C17 | H15 | 180.0° | 179.9° |
| C16 | N5 | C17 | N6 | 176.8° | 4.7° |
| C16 | N5 | C17 | C18 | 3.8° | 175.0° |
| N5 | C16 | C12 | H7 | 57.5° | 60.1° |
| C17 | N5 | C16 | O4 | 8.7° | 5.0° |
| N5 | C17 | N6 | C18 | 179.4° | 179.7° |
| N5 | C17 | N6 | C21 | 179.0° | 179.8° |
| N5 | C17 | C18 | C19 | 178.5° | 180.0° |
| N5 | C17 | C18 | H16 | 1.5° | 0.1° |
| O4 | C16 | C12 | H7 | 124.8° | 120.0° |
| O4 | C16 | N5 | H15 | 171.4° | 174.9° |
| C17 | N6 | C21 | C20 | 0.7° | 0.5° |
| N6 | C17 | C18 | C19 | 0.9° | 0.3° |
| N6 | C17 | N5 | H15 | 3.2° | 175.2° |
| N6 | C17 | C18 | H16 | 179.1° | 179.8° |
| C17 | N6 | C21 | H18 | 179.3° | 179.7° |
| C21 | N6 | C17 | C18 | 0.4° | 0.5° |
| N6 | C21 | C20 | H18 | 180.0° | 179.8° |
| N6 | C21 | C20 | C19 | 1.2° | 0.2° |
| N6 | C21 | C20 | CL1 | 178.9° | 179.8° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | N5 | H15 | 176.2° | 5.2° |
| C17 | C18 | C19 | H17 | 179.6° | 179.9° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C21 | C20 | C19 | CL1 | 179.9° | 180.0° |
| C21 | C20 | C19 | H17 | 179.4° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | CL1 | 179.5° | 180.0° |
| C20 | C19 | C18 | H16 | 179.6° | 179.9° |
| C19 | C20 | C21 | H18 | 178.8° | 180.0° |
| CL1 | C20 | C19 | H17 | 0.5° | 0.0° |
| CL1 | C20 | C21 | H18 | 1.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.3° |
| H1 | C1 | C6 | H4 | 0.9° | 0.2° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H7 | C12 | C13 | H8 | 59.3° | 55.0° |
| H7 | C12 | C13 | H9 | 179.9° | 65.0° |
| H10 | C14 | C15 | H12 | 79.3° | 65.0° |
| H10 | C14 | C15 | H13 | 161.2° | 175.0° |
| H11 | C14 | C15 | H12 | 41.1° | 55.0° |
| H11 | C14 | C15 | H13 | 78.5° | 65.0° |
| H12 | C15 | O3 | H14 | 59.7° | 60.0° |
| H13 | C15 | O3 | H14 | 59.8° | 60.0° |
| H16 | C18 | C19 | H17 | 0.4° | 0.0° |
