9IE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.72Å | |
| N3 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.43Å | 1.43Å | |
| C15 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C16 | N4 | trip | 1.14Å | 1.14Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C10 | sing | 1.40Å | 1.39Å | |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C8 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| N | C4 | sing | 1.38Å | 1.38Å | |
| C6 | N1 | sing | 1.38Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C18 | doub | 1.38Å | 1.36Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C19 | sing | 1.34Å | 1.38Å | |
| C18 | C19 | sing | 1.40Å | 1.44Å | |
| C18 | O | sing | 1.37Å | 1.37Å | |
| C19 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.52Å | 1.51Å | |
| O | C3 | sing | 1.43Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | N3 | 116.1° | 119.7° |
| CL | C14 | C15 | 118.9° | 119.7° |
| C14 | N3 | C13 | 116.9° | 122.1° |
| N3 | C14 | C15 | 125.0° | 120.6° |
| N3 | C13 | C12 | 124.2° | 121.2° |
| N3 | C13 | H17 | 117.9° | 119.4° |
| C14 | C15 | C16 | 122.5° | 120.7° |
| C14 | C15 | C11 | 116.9° | 118.7° |
| C13 | C12 | C11 | 118.2° | 119.2° |
| C12 | C13 | H17 | 117.9° | 119.4° |
| C13 | C12 | H18 | 120.9° | 120.4° |
| C16 | C15 | C11 | 120.7° | 120.6° |
| C15 | C16 | N4 | 177.6° | 180.0° |
| C15 | C11 | C12 | 118.9° | 118.2° |
| C15 | C11 | N2 | 119.8° | 120.9° |
| C12 | C11 | N2 | 121.3° | 120.9° |
| C11 | C12 | H18 | 120.9° | 120.4° |
| C11 | N2 | C10 | 124.3° | 120.0° |
| C11 | N2 | H16 | 117.9° | 120.0° |
| N2 | C10 | C9 | 120.1° | 119.9° |
| N2 | C10 | C17 | 119.9° | 119.9° |
| C10 | N2 | H16 | 117.8° | 120.0° |
| C9 | C10 | C17 | 119.9° | 120.1° |
| C10 | C9 | C8 | 120.3° | 120.6° |
| C10 | C9 | H14 | 119.8° | 119.6° |
| C10 | C17 | C5 | 120.4° | 119.6° |
| C10 | C17 | H15 | 119.8° | 120.2° |
| C9 | C8 | C6 | 120.3° | 120.1° |
| C9 | C8 | H5 | 119.9° | 120.0° |
| C8 | C9 | H14 | 119.8° | 119.7° |
| C17 | C5 | C6 | 119.4° | 120.0° |
| C17 | C5 | C4 | 122.4° | 121.5° |
| C5 | C17 | H15 | 119.8° | 120.2° |
| C | C1 | N | 108.7° | 109.4° |
| C | C1 | C2 | 111.9° | 109.5° |
| C | C1 | H7 | 107.7° | 109.2° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C8 | C6 | C5 | 119.6° | 119.5° |
| C8 | C6 | N1 | 120.2° | 120.9° |
| C6 | C8 | H5 | 119.9° | 119.9° |
| C6 | C5 | C4 | 118.2° | 118.5° |
| C5 | C6 | N1 | 120.1° | 119.6° |
| C5 | C4 | N | 116.5° | 121.5° |
| C5 | C4 | C18 | 119.1° | 118.9° |
| C1 | N | C4 | 121.5° | 118.1° |
| N | C1 | C2 | 112.3° | 110.6° |
| C1 | N | H6 | 106.4° | 120.9° |
| N | C1 | H7 | 108.4° | 109.3° |
| N | C4 | C18 | 124.4° | 119.6° |
| C4 | N | H6 | 106.4° | 121.0° |
| C6 | N1 | C7 | 119.4° | 119.2° |
| C6 | N1 | C19 | 123.2° | 121.6° |
| C1 | C2 | C3 | 110.9° | 112.6° |
| C1 | C2 | H1 | 109.1° | 108.6° |
| C1 | C2 | H2 | 109.1° | 109.0° |
| C2 | C1 | H7 | 107.6° | 108.9° |
| C4 | C18 | C19 | 123.6° | 119.9° |
| C4 | C18 | O | 122.8° | 119.6° |
| C7 | N1 | C19 | 117.4° | 119.2° |
| N1 | C7 | H11 | 109.5° | 109.5° |
| N1 | C7 | H12 | 109.5° | 109.5° |
| N1 | C7 | H13 | 109.5° | 109.5° |
| N1 | C19 | C18 | 115.7° | 121.5° |
| N1 | C19 | O1 | 119.9° | 119.3° |
| C19 | C18 | O | 113.6° | 120.6° |
| C18 | C19 | O1 | 124.3° | 119.3° |
| C18 | O | C3 | 115.8° | 116.4° |
| C2 | C3 | O | 112.7° | 111.2° |
| C3 | C2 | H1 | 109.1° | 108.8° |
| C3 | C2 | H2 | 109.1° | 108.9° |
| C2 | C3 | H3 | 108.7° | 109.1° |
| C2 | C3 | H4 | 108.6° | 109.2° |
| O | C3 | H3 | 108.7° | 109.1° |
| O | C3 | H4 | 108.7° | 109.1° |
| H1 | C2 | H2 | 109.5° | 108.8° |
| H3 | C3 | H4 | 109.5° | 109.1° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | N3 | C15 | 179.0° | 179.9° |
| CL | C14 | N3 | C13 | 178.6° | 180.0° |
| CL | C14 | C15 | C16 | 4.5° | 0.1° |
| CL | C14 | C15 | C11 | 177.5° | 180.0° |
| C14 | N3 | C13 | C12 | 0.8° | 0.3° |
| N3 | C14 | C15 | C16 | 176.5° | 180.0° |
| N3 | C14 | C15 | C11 | 1.5° | 0.0° |
| C14 | N3 | C13 | H17 | 179.2° | 179.9° |
| C13 | N3 | C14 | C15 | 0.4° | 0.0° |
| N3 | C13 | C12 | H17 | 180.0° | 179.6° |
| N3 | C13 | C12 | C11 | 0.8° | 0.6° |
| N3 | C13 | C12 | H18 | 179.2° | 180.0° |
| C14 | C15 | C16 | C11 | 177.9° | 180.0° |
| C14 | C15 | C16 | N4 | 5.7° | 82.0° |
| C14 | C15 | C11 | C12 | 1.4° | 0.2° |
| C14 | C15 | C11 | N2 | 177.8° | 180.0° |
| C13 | C12 | C11 | C15 | 0.4° | 0.6° |
| C13 | C12 | C11 | H18 | 180.0° | 179.4° |
| C13 | C12 | C11 | N2 | 178.8° | 179.7° |
| C16 | C15 | C11 | C12 | 176.6° | 179.7° |
| C16 | C15 | C11 | N2 | 4.1° | 0.0° |
| C11 | C15 | C16 | N4 | 172.2° | 98.0° |
| C15 | C11 | C12 | N2 | 179.2° | 179.7° |
| C15 | C11 | N2 | C10 | 174.5° | 172.2° |
| C15 | C11 | N2 | H16 | 5.5° | 7.8° |
| C15 | C11 | C12 | H18 | 179.6° | 180.0° |
| C12 | C11 | N2 | C10 | 6.3° | 7.5° |
| C12 | C11 | N2 | H16 | 173.7° | 172.5° |
| C11 | C12 | C13 | H17 | 179.2° | 179.8° |
| C11 | N2 | C10 | H16 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 64.5° | 138.4° |
| C11 | N2 | C10 | C17 | 112.6° | 41.6° |
| N2 | C11 | C12 | H18 | 1.2° | 0.3° |
| N2 | C10 | C9 | C17 | 177.1° | 180.0° |
| N2 | C10 | C9 | C8 | 176.3° | 180.0° |
| N2 | C10 | C17 | C5 | 176.2° | 180.0° |
| N2 | C10 | C9 | H14 | 3.7° | 0.1° |
| N2 | C10 | C17 | H15 | 3.8° | 0.1° |
| C10 | C9 | C8 | H14 | 180.0° | 179.9° |
| C9 | C10 | C17 | C5 | 0.9° | 0.0° |
| C10 | C9 | C8 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H5 | 179.9° | 179.9° |
| C9 | C10 | C17 | H15 | 179.1° | 180.0° |
| C9 | C10 | N2 | H16 | 115.5° | 41.6° |
| C17 | C10 | C9 | C8 | 0.8° | 0.1° |
| C10 | C17 | C5 | H15 | 180.0° | 180.0° |
| C10 | C17 | C5 | C6 | 0.1° | 0.0° |
| C10 | C17 | C5 | C4 | 180.0° | 180.0° |
| C17 | C10 | C9 | H14 | 179.2° | 179.9° |
| C17 | C10 | N2 | H16 | 67.4° | 138.4° |
| C9 | C8 | C6 | H5 | 180.0° | 180.0° |
| C9 | C8 | C6 | C5 | 0.8° | 0.1° |
| C9 | C8 | C6 | N1 | 176.8° | 180.0° |
| C17 | C5 | C6 | C8 | 0.7° | 0.0° |
| C17 | C5 | C6 | C4 | 179.8° | 180.0° |
| C17 | C5 | C4 | N | 1.2° | 0.3° |
| C17 | C5 | C6 | N1 | 177.0° | 179.9° |
| C17 | C5 | C4 | C18 | 179.5° | 179.5° |
| C | C1 | N | C2 | 124.4° | 120.6° |
| C | C1 | N | H7 | 116.8° | 119.5° |
| C | C1 | N | C4 | 159.2° | 158.0° |
| C | C1 | C2 | H7 | 118.2° | 119.3° |
| C | C1 | C2 | C3 | 172.6° | 176.6° |
| C | C1 | C2 | H1 | 67.2° | 62.8° |
| C | C1 | C2 | H2 | 52.3° | 55.6° |
| C | C1 | N | H6 | 79.1° | 22.4° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C8 | C6 | C5 | N1 | 177.7° | 179.9° |
| C8 | C6 | C5 | C4 | 179.1° | 180.0° |
| C8 | C6 | N1 | C7 | 1.1° | 0.1° |
| C8 | C6 | N1 | C19 | 178.9° | 179.6° |
| C6 | C8 | C9 | H14 | 179.9° | 180.0° |
| C6 | C5 | C4 | N | 178.6° | 179.7° |
| C6 | C5 | C4 | C18 | 0.4° | 0.6° |
| C5 | C6 | N1 | C7 | 176.6° | 179.8° |
| C5 | C6 | N1 | C19 | 3.4° | 0.5° |
| C5 | C6 | C8 | H5 | 179.2° | 179.9° |
| C6 | C5 | C17 | H15 | 179.8° | 179.9° |
| C5 | C4 | N | C1 | 162.1° | 114.2° |
| C5 | C4 | N | C18 | 178.2° | 179.8° |
| C4 | C5 | C6 | N1 | 3.2° | 0.1° |
| C5 | C4 | C18 | C19 | 4.0° | 0.8° |
| C5 | C4 | C18 | O | 172.5° | 179.0° |
| C5 | C4 | N | H6 | 76.2° | 66.2° |
| C4 | C5 | C17 | H15 | 0.0° | 0.1° |
| C1 | N | C4 | H6 | 121.7° | 179.6° |
| N | C1 | C2 | H7 | 119.2° | 120.1° |
| C1 | N | C4 | C18 | 19.7° | 66.0° |
| N | C1 | C2 | C3 | 50.0° | 62.8° |
| N | C1 | C2 | H1 | 170.2° | 57.8° |
| N | C1 | C2 | H2 | 70.2° | 176.2° |
| N | C1 | C | H8 | 180.0° | 60.0° |
| N | C1 | C | H9 | 60.0° | 180.0° |
| N | C1 | C | H10 | 60.0° | 60.0° |
| C4 | N | C1 | C2 | 76.4° | 81.4° |
| N | C4 | C18 | C19 | 177.9° | 179.4° |
| N | C4 | C18 | O | 5.6° | 0.7° |
| C4 | N | C1 | H7 | 42.4° | 38.4° |
| C6 | N1 | C7 | C19 | 180.0° | 179.7° |
| C6 | N1 | C19 | C18 | 0.0° | 0.3° |
| C6 | N1 | C19 | O1 | 177.0° | 179.7° |
| N1 | C6 | C8 | H5 | 3.1° | 0.1° |
| C6 | N1 | C7 | H11 | 180.0° | 179.7° |
| C6 | N1 | C7 | H12 | 60.0° | 59.7° |
| C6 | N1 | C7 | H13 | 60.0° | 60.3° |
| C1 | C2 | C3 | H1 | 120.2° | 120.4° |
| C1 | C2 | C3 | H2 | 120.2° | 121.1° |
| C1 | C2 | C3 | O | 32.4° | 65.8° |
| C1 | C2 | H1 | H2 | 119.3° | 118.6° |
| C1 | C2 | C3 | H3 | 152.9° | 54.6° |
| C1 | C2 | C3 | H4 | 88.1° | 173.7° |
| C2 | C1 | N | H6 | 45.3° | 98.2° |
| C2 | C1 | C | H8 | 55.4° | 61.3° |
| C2 | C1 | C | H9 | 175.3° | 58.7° |
| C2 | C1 | C | H10 | 64.7° | 178.7° |
| C4 | C18 | C19 | N1 | 3.8° | 0.4° |
| C4 | C18 | C19 | O | 176.8° | 179.9° |
| C4 | C18 | C19 | O1 | 173.1° | 179.6° |
| C4 | C18 | O | C3 | 45.7° | 68.6° |
| C18 | C4 | N | H6 | 101.9° | 113.6° |
| C7 | N1 | C19 | C18 | 180.0° | 180.0° |
| C7 | N1 | C19 | O1 | 3.0° | 0.0° |
| N1 | C7 | H11 | H12 | 120.0° | 120.0° |
| N1 | C7 | H11 | H13 | 120.0° | 120.0° |
| N1 | C7 | H12 | H13 | 120.0° | 120.0° |
| N1 | C19 | C18 | O1 | 176.8° | 180.0° |
| N1 | C19 | C18 | O | 173.0° | 179.4° |
| C19 | N1 | C7 | H11 | 0.0° | 0.0° |
| C19 | N1 | C7 | H12 | 120.0° | 120.0° |
| C19 | N1 | C7 | H13 | 120.0° | 120.0° |
| C19 | C18 | O | C3 | 131.2° | 111.5° |
| O | C18 | C19 | O1 | 10.2° | 0.6° |
| C18 | O | C3 | C2 | 88.7° | 85.9° |
| C18 | O | C3 | H3 | 150.8° | 34.5° |
| C18 | O | C3 | H4 | 31.7° | 153.6° |
| C2 | C3 | O | H3 | 120.5° | 120.4° |
| C2 | C3 | O | H4 | 120.5° | 120.5° |
| C3 | C2 | H1 | H2 | 119.4° | 118.5° |
| C2 | C3 | H3 | H4 | 118.5° | 119.2° |
| C3 | C2 | C1 | H7 | 69.3° | 57.3° |
| O | C3 | C2 | H1 | 87.8° | 54.6° |
| O | C3 | C2 | H2 | 152.6° | 173.1° |
| O | C3 | H3 | H4 | 118.6° | 119.1° |
| H1 | C2 | C3 | H3 | 32.6° | 175.0° |
| H1 | C2 | C3 | H4 | 151.7° | 65.8° |
| H1 | C2 | C1 | H7 | 51.0° | 177.9° |
| H2 | C2 | C3 | H3 | 86.9° | 66.5° |
| H2 | C2 | C3 | H4 | 32.1° | 52.6° |
| H2 | C2 | C1 | H7 | 170.5° | 63.7° |
| H5 | C8 | C9 | H14 | 0.1° | 0.0° |
| H6 | N | C1 | H7 | 164.0° | 141.9° |
| H7 | C1 | C | H8 | 62.7° | 179.6° |
| H7 | C1 | C | H9 | 57.2° | 60.4° |
| H7 | C1 | C | H10 | 177.2° | 59.6° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H17 | C13 | C12 | H18 | 0.8° | 0.4° |
