9I0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C8 | doub | 1.21Å | 1.21Å | |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| C2 | N | sing | 1.48Å | 1.44Å | |
| C2 | C | sing | 1.54Å | 1.51Å | |
| C8 | N | sing | 1.35Å | 1.32Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | C | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C12 | O1 | sing | 1.34Å | 1.33Å | |
| C12 | C10 | sing | 1.51Å | 1.49Å | |
| N | C3 | sing | 1.47Å | 1.45Å | |
| C | C1 | sing | 1.54Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.55Å | 1.51Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C1 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C8 | N | 122.6° | 120.0° |
| O | C8 | C9 | 119.5° | 120.0° |
| O2 | C12 | O1 | 119.6° | 120.0° |
| O2 | C12 | C10 | 121.0° | 120.0° |
| N | C2 | C | 99.6° | 104.1° |
| C2 | N | C8 | 123.1° | 125.6° |
| C2 | N | C3 | 112.6° | 108.7° |
| N | C2 | H4 | 111.9° | 110.5° |
| N | C2 | H5 | 111.8° | 110.5° |
| C2 | C | C4 | 111.7° | 112.5° |
| C2 | C | C1 | 106.6° | 102.5° |
| C2 | C | H1 | 109.1° | 109.2° |
| C | C2 | H4 | 111.8° | 110.5° |
| C | C2 | H5 | 111.9° | 110.5° |
| N | C8 | C9 | 118.0° | 120.0° |
| C8 | N | C3 | 124.3° | 125.7° |
| C8 | C9 | C10 | 106.1° | 109.5° |
| C8 | C9 | H16 | 110.3° | 109.5° |
| C8 | C9 | H17 | 110.3° | 109.5° |
| C | C4 | C6 | 107.4° | 111.8° |
| C4 | C | C1 | 111.2° | 113.9° |
| C4 | C | H1 | 109.1° | 109.3° |
| C | C4 | H8 | 110.0° | 109.0° |
| C | C4 | H9 | 110.0° | 109.1° |
| C4 | C6 | C7 | 110.7° | 107.5° |
| C6 | C4 | H8 | 110.0° | 109.0° |
| C6 | C4 | H9 | 110.0° | 109.0° |
| C4 | C6 | H12 | 109.2° | 109.7° |
| C4 | C6 | H13 | 109.2° | 109.7° |
| O1 | C12 | C10 | 119.4° | 120.0° |
| C12 | O1 | H3 | 109.5° | 117.0° |
| C12 | C10 | C9 | 108.8° | 109.5° |
| C12 | C10 | C11 | 109.5° | 109.5° |
| C12 | C10 | H18 | 109.9° | 109.5° |
| N | C3 | C1 | 101.7° | 107.0° |
| N | C3 | H6 | 111.4° | 109.9° |
| N | C3 | H7 | 111.4° | 110.0° |
| C | C1 | C3 | 107.0° | 101.7° |
| C | C1 | C5 | 111.8° | 111.0° |
| C1 | C | H1 | 109.1° | 109.2° |
| C | C1 | H2 | 109.3° | 112.2° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C10 | C9 | H16 | 110.3° | 109.5° |
| C10 | C9 | H17 | 110.3° | 109.5° |
| C9 | C10 | H18 | 109.6° | 109.5° |
| C10 | C11 | C13 | 111.7° | 109.5° |
| C11 | C10 | H18 | 109.5° | 109.5° |
| C10 | C11 | H19 | 108.9° | 109.5° |
| C10 | C11 | H20 | 108.9° | 109.4° |
| C3 | C1 | C5 | 110.3° | 106.4° |
| C3 | C1 | H2 | 109.3° | 112.9° |
| C1 | C3 | H6 | 111.4° | 110.0° |
| C1 | C3 | H7 | 111.4° | 110.0° |
| C6 | C7 | C5 | 110.7° | 107.8° |
| C7 | C6 | H12 | 109.2° | 110.8° |
| C7 | C6 | H13 | 109.2° | 109.3° |
| C6 | C7 | H14 | 109.1° | 110.7° |
| C6 | C7 | H15 | 109.2° | 109.3° |
| C1 | C5 | C7 | 109.5° | 111.1° |
| C5 | C1 | H2 | 109.2° | 112.0° |
| C1 | C5 | H10 | 109.5° | 109.2° |
| C1 | C5 | H11 | 109.5° | 109.2° |
| C7 | C5 | H10 | 109.5° | 109.2° |
| C7 | C5 | H11 | 109.4° | 109.1° |
| C5 | C7 | H14 | 109.2° | 109.7° |
| C5 | C7 | H15 | 109.1° | 109.7° |
| C16 | C14 | C13 | 120.3° | 119.9° |
| C14 | C16 | C18 | 119.9° | 120.0° |
| C16 | C14 | H21 | 119.9° | 120.0° |
| C14 | C16 | H23 | 120.1° | 119.9° |
| C14 | C13 | C11 | 121.2° | 119.9° |
| C14 | C13 | C15 | 119.9° | 120.0° |
| C13 | C14 | H21 | 119.8° | 120.0° |
| C11 | C13 | C15 | 119.0° | 120.0° |
| C13 | C11 | H19 | 108.9° | 109.4° |
| C13 | C11 | H20 | 108.9° | 109.5° |
| C16 | C18 | C17 | 119.8° | 120.0° |
| C18 | C16 | H23 | 120.0° | 120.0° |
| C16 | C18 | H25 | 120.1° | 120.0° |
| C13 | C15 | C17 | 120.0° | 120.0° |
| C13 | C15 | H22 | 120.0° | 120.0° |
| C18 | C17 | C15 | 120.1° | 120.0° |
| C18 | C17 | H24 | 120.0° | 120.0° |
| C17 | C18 | H25 | 120.1° | 120.0° |
| C17 | C15 | H22 | 120.0° | 120.0° |
| C15 | C17 | H24 | 119.9° | 120.0° |
| H4 | C2 | H5 | 109.5° | 110.6° |
| H6 | C3 | H7 | 109.5° | 109.9° |
| H8 | C4 | H9 | 109.5° | 108.9° |
| H10 | C5 | H11 | 109.5° | 109.1° |
| H12 | C6 | H13 | 109.5° | 109.7° |
| H14 | C7 | H15 | 109.5° | 109.7° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C8 | N | C2 | 18.3° | 179.7° |
| O | C8 | N | C9 | 178.4° | 179.9° |
| O | C8 | N | C3 | 162.3° | 0.1° |
| O | C8 | C9 | C10 | 51.1° | 0.1° |
| O | C8 | C9 | H16 | 68.3° | 120.0° |
| O | C8 | C9 | H17 | 170.6° | 120.0° |
| O2 | C12 | O1 | C10 | 179.4° | 180.0° |
| O2 | C12 | C10 | C9 | 88.4° | 0.0° |
| O2 | C12 | C10 | C11 | 152.0° | 120.0° |
| O2 | C12 | O1 | H3 | 0.0° | 0.1° |
| O2 | C12 | C10 | H18 | 31.6° | 120.0° |
| N | C2 | C | H4 | 118.4° | 118.7° |
| N | C2 | C | H5 | 118.4° | 118.6° |
| C2 | N | C8 | C3 | 179.4° | 179.7° |
| C2 | N | C8 | C9 | 160.1° | 0.3° |
| N | C2 | C | C4 | 150.2° | 161.2° |
| N | C2 | C | C1 | 28.5° | 38.4° |
| C2 | N | C3 | C1 | 29.6° | 0.9° |
| N | C2 | C | H1 | 89.1° | 77.3° |
| N | C2 | H4 | H5 | 124.6° | 122.7° |
| C2 | N | C3 | H6 | 148.3° | 118.4° |
| C2 | N | C3 | H7 | 89.2° | 120.4° |
| C | C2 | N | C8 | 142.4° | 156.4° |
| C2 | C | C4 | C1 | 119.0° | 116.1° |
| C2 | C | C4 | H1 | 120.7° | 121.5° |
| C2 | C | C4 | C6 | 167.7° | 64.8° |
| C | C2 | N | C3 | 37.1° | 23.4° |
| C2 | C | C1 | H1 | 117.7° | 115.7° |
| C2 | C | C1 | C3 | 12.8° | 37.9° |
| C2 | C | C1 | C5 | 108.0° | 74.9° |
| C2 | C | C1 | H2 | 130.9° | 158.9° |
| C | C2 | H4 | H5 | 124.6° | 122.7° |
| C2 | C | C4 | H8 | 48.0° | 55.8° |
| C2 | C | C4 | H9 | 72.6° | 174.7° |
| N | C8 | C9 | C10 | 127.3° | 180.0° |
| C8 | N | C3 | C1 | 149.9° | 179.3° |
| C8 | N | C2 | H4 | 99.3° | 85.0° |
| C8 | N | C2 | H5 | 24.0° | 37.8° |
| C8 | N | C3 | H6 | 31.2° | 61.3° |
| C8 | N | C3 | H7 | 91.4° | 59.8° |
| N | C8 | C9 | H16 | 113.2° | 60.0° |
| N | C8 | C9 | H17 | 7.9° | 60.1° |
| C8 | C9 | C10 | C12 | 87.6° | 65.0° |
| C9 | C8 | N | C3 | 19.3° | 180.0° |
| C8 | C9 | C10 | H16 | 119.5° | 120.0° |
| C8 | C9 | C10 | H17 | 119.4° | 120.0° |
| C8 | C9 | C10 | C11 | 152.7° | 175.0° |
| C8 | C9 | H16 | H17 | 121.6° | 120.0° |
| C8 | C9 | C10 | H18 | 32.6° | 55.0° |
| C | C4 | C6 | H8 | 119.7° | 120.6° |
| C | C4 | C6 | H9 | 119.7° | 120.6° |
| C4 | C | C1 | H1 | 120.3° | 122.5° |
| C4 | C | C1 | C3 | 134.8° | 159.7° |
| C | C4 | C6 | C7 | 67.8° | 59.8° |
| C4 | C | C1 | C5 | 14.0° | 46.9° |
| C4 | C | C1 | H2 | 107.0° | 79.3° |
| C4 | C | C2 | H4 | 31.8° | 42.5° |
| C4 | C | C2 | H5 | 91.5° | 80.2° |
| C | C4 | H8 | H9 | 120.9° | 118.9° |
| C | C4 | C6 | H12 | 172.1° | 60.8° |
| C | C4 | C6 | H13 | 52.4° | 178.6° |
| C6 | C4 | C | C1 | 48.7° | 51.3° |
| C4 | C6 | C7 | H12 | 120.2° | 119.9° |
| C4 | C6 | C7 | H13 | 120.2° | 119.0° |
| C4 | C6 | C7 | C5 | 19.3° | 65.3° |
| C6 | C4 | C | H1 | 71.6° | 173.7° |
| C6 | C4 | H8 | H9 | 121.0° | 118.8° |
| C4 | C6 | H12 | H13 | 119.5° | 120.6° |
| C4 | C6 | C7 | H14 | 100.9° | 54.7° |
| C4 | C6 | C7 | H15 | 139.5° | 175.6° |
| O1 | C12 | C10 | C9 | 91.0° | 180.0° |
| O1 | C12 | C10 | C11 | 28.6° | 60.0° |
| O1 | C12 | C10 | H18 | 148.9° | 60.0° |
| C12 | C10 | C9 | C11 | 119.6° | 120.0° |
| C12 | C10 | C9 | H18 | 120.2° | 120.0° |
| C12 | C10 | C11 | H18 | 120.6° | 120.0° |
| C12 | C10 | C11 | C13 | 81.7° | 65.0° |
| C10 | C12 | O1 | H3 | 179.5° | 179.9° |
| C12 | C10 | C9 | H16 | 31.8° | 55.0° |
| C12 | C10 | C9 | H17 | 152.9° | 175.0° |
| C12 | C10 | C11 | H19 | 38.6° | 55.0° |
| C12 | C10 | C11 | H20 | 158.0° | 174.9° |
| N | C3 | C1 | C | 8.7° | 24.6° |
| N | C3 | C1 | H6 | 118.7° | 119.4° |
| N | C3 | C1 | H7 | 118.8° | 119.4° |
| N | C3 | C1 | C5 | 130.4° | 91.6° |
| N | C3 | C1 | H2 | 109.5° | 145.0° |
| C3 | N | C2 | H4 | 81.3° | 95.3° |
| C3 | N | C2 | H5 | 155.5° | 142.0° |
| N | C3 | H6 | H7 | 123.7° | 121.2° |
| C | C1 | C3 | C5 | 121.7° | 116.3° |
| C | C1 | C3 | H2 | 118.2° | 120.4° |
| C | C1 | C5 | H2 | 121.1° | 126.3° |
| C | C1 | C5 | C7 | 62.7° | 53.0° |
| C1 | C | C2 | H4 | 89.9° | 80.2° |
| C1 | C | C2 | H5 | 146.9° | 157.1° |
| C | C1 | C3 | H6 | 127.4° | 94.7° |
| C | C1 | C3 | H7 | 110.1° | 144.0° |
| C1 | C | C4 | H8 | 71.0° | 171.9° |
| C1 | C | C4 | H9 | 168.4° | 69.3° |
| C | C1 | C5 | H10 | 177.3° | 173.4° |
| C | C1 | C5 | H11 | 57.3° | 67.4° |
| C9 | C10 | C11 | H18 | 120.3° | 120.0° |
| C9 | C10 | C11 | C13 | 159.1° | 175.0° |
| C10 | C9 | H16 | H17 | 121.6° | 120.0° |
| C9 | C10 | C11 | H19 | 80.6° | 65.0° |
| C9 | C10 | C11 | H20 | 38.8° | 55.0° |
| C10 | C11 | C13 | C14 | 24.7° | 89.7° |
| C10 | C11 | C13 | H19 | 120.3° | 120.0° |
| C10 | C11 | C13 | H20 | 120.3° | 120.0° |
| C10 | C11 | C13 | C15 | 155.5° | 90.0° |
| C11 | C10 | C9 | H16 | 87.8° | 65.0° |
| C11 | C10 | C9 | H17 | 33.3° | 55.0° |
| C10 | C11 | H19 | H20 | 119.0° | 119.9° |
| C3 | C1 | C5 | H2 | 120.1° | 123.9° |
| C3 | C1 | C5 | C7 | 178.5° | 162.8° |
| C3 | C1 | C | H1 | 104.9° | 77.8° |
| C1 | C3 | H6 | H7 | 123.6° | 121.2° |
| C3 | C1 | C5 | H10 | 58.5° | 76.8° |
| C3 | C1 | C5 | H11 | 61.6° | 42.4° |
| C6 | C7 | C5 | C1 | 43.5° | 63.2° |
| C6 | C7 | C5 | H14 | 120.2° | 120.6° |
| C6 | C7 | C5 | H15 | 120.2° | 118.9° |
| C7 | C6 | C4 | H8 | 51.9° | 179.6° |
| C7 | C6 | C4 | H9 | 172.6° | 60.8° |
| C6 | C7 | C5 | H10 | 163.5° | 176.4° |
| C6 | C7 | C5 | H11 | 76.5° | 57.2° |
| C7 | C6 | H12 | H13 | 119.5° | 120.8° |
| C6 | C7 | H14 | H15 | 119.4° | 120.6° |
| C1 | C5 | C7 | H10 | 120.0° | 120.5° |
| C1 | C5 | C7 | H11 | 120.0° | 120.4° |
| C5 | C1 | C | H1 | 134.3° | 169.4° |
| C5 | C1 | C3 | H6 | 110.9° | 149.0° |
| C5 | C1 | C3 | H7 | 11.6° | 27.8° |
| C1 | C5 | H10 | H11 | 120.0° | 119.2° |
| C1 | C5 | C7 | H14 | 163.6° | 57.4° |
| C1 | C5 | C7 | H15 | 76.7° | 177.9° |
| C7 | C5 | C1 | H2 | 58.4° | 73.4° |
| C7 | C5 | H10 | H11 | 120.0° | 119.2° |
| C5 | C7 | C6 | H12 | 139.5° | 54.6° |
| C5 | C7 | C6 | H13 | 100.9° | 175.7° |
| C5 | C7 | H14 | H15 | 119.4° | 120.5° |
| C16 | C14 | C13 | H21 | 180.0° | 180.0° |
| C16 | C14 | C13 | C11 | 179.9° | 180.0° |
| C14 | C16 | C18 | H23 | 180.0° | 179.9° |
| C16 | C14 | C13 | C15 | 0.1° | 0.3° |
| C14 | C16 | C18 | C17 | 0.0° | 0.3° |
| C14 | C16 | C18 | H25 | 180.0° | 180.0° |
| C14 | C13 | C11 | C15 | 179.8° | 179.7° |
| C13 | C14 | C16 | C18 | 0.0° | 0.0° |
| C14 | C13 | C15 | C17 | 0.1° | 0.3° |
| C14 | C13 | C11 | H19 | 145.0° | 150.3° |
| C14 | C13 | C11 | H20 | 95.6° | 30.3° |
| C14 | C13 | C15 | H22 | 179.9° | 179.7° |
| C13 | C14 | C16 | H23 | 180.0° | 179.9° |
| C11 | C13 | C15 | C17 | 179.9° | 180.0° |
| C13 | C11 | C10 | H18 | 38.9° | 55.0° |
| C13 | C11 | H19 | H20 | 119.0° | 120.1° |
| C11 | C13 | C14 | H21 | 0.1° | 0.0° |
| C11 | C13 | C15 | H22 | 0.1° | 0.0° |
| C16 | C18 | C17 | H25 | 180.0° | 179.7° |
| C16 | C18 | C17 | C15 | 0.0° | 0.3° |
| C18 | C16 | C14 | H21 | 180.0° | 180.0° |
| C16 | C18 | C17 | H24 | 180.0° | 179.7° |
| C13 | C15 | C17 | C18 | 0.0° | 0.0° |
| C13 | C15 | C17 | H22 | 180.0° | 180.0° |
| C15 | C13 | C11 | H19 | 35.2° | 30.0° |
| C15 | C13 | C11 | H20 | 84.2° | 150.0° |
| C15 | C13 | C14 | H21 | 179.9° | 179.7° |
| C13 | C15 | C17 | H24 | 180.0° | 180.0° |
| C18 | C17 | C15 | H24 | 180.0° | 180.0° |
| C18 | C17 | C15 | H22 | 180.0° | 179.9° |
| C17 | C18 | C16 | H23 | 180.0° | 179.8° |
| C15 | C17 | C18 | H25 | 180.0° | 180.0° |
| H1 | C | C1 | H2 | 13.3° | 43.1° |
| H1 | C | C2 | H4 | 152.5° | 164.0° |
| H1 | C | C2 | H5 | 29.2° | 41.3° |
| H1 | C | C4 | H8 | 168.7° | 65.7° |
| H1 | C | C4 | H9 | 48.1° | 53.2° |
| H2 | C1 | C3 | H6 | 9.2° | 25.7° |
| H2 | C1 | C3 | H7 | 131.7° | 95.5° |
| H2 | C1 | C5 | H10 | 61.7° | 47.1° |
| H2 | C1 | C5 | H11 | 178.3° | 166.3° |
| H8 | C4 | C6 | H12 | 68.3° | 59.8° |
| H8 | C4 | C6 | H13 | 172.1° | 60.8° |
| H9 | C4 | C6 | H12 | 52.4° | 178.6° |
| H9 | C4 | C6 | H13 | 67.3° | 58.0° |
| H10 | C5 | C7 | H14 | 76.4° | 63.1° |
| H10 | C5 | C7 | H15 | 43.3° | 57.5° |
| H11 | C5 | C7 | H14 | 43.7° | 177.8° |
| H11 | C5 | C7 | H15 | 163.3° | 61.7° |
| H12 | C6 | C7 | H14 | 19.3° | 174.6° |
| H12 | C6 | C7 | H15 | 100.4° | 64.5° |
| H13 | C6 | C7 | H14 | 138.9° | 64.4° |
| H13 | C6 | C7 | H15 | 19.3° | 56.5° |
| H16 | C9 | C10 | H18 | 152.0° | 175.0° |
| H17 | C9 | C10 | H18 | 86.9° | 65.0° |
| H18 | C10 | C11 | H19 | 159.2° | 175.0° |
| H18 | C10 | C11 | H20 | 81.4° | 65.0° |
| H21 | C14 | C16 | H23 | 0.0° | 0.1° |
| H22 | C15 | C17 | H24 | 0.0° | 0.0° |
| H23 | C16 | C18 | H25 | 0.0° | 0.1° |
| H24 | C17 | C18 | H25 | 0.0° | 0.0° |
