KSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| O | C15 | doub | 1.21Å | 1.21Å | |
| C15 | N | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| N | C5 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| CL | C13 | sing | 1.74Å | 1.74Å | |
| C7 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H25 | sing | 1.08Å | 1.08Å | |
| C11 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O | 122.8° | 120.0° |
| C16 | C15 | N | 115.6° | 120.0° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.4° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| O | C15 | N | 121.5° | 120.0° |
| C15 | N | C6 | 125.6° | 120.9° |
| C15 | N | C5 | 121.2° | 120.9° |
| C6 | N | C5 | 113.1° | 118.3° |
| N | C6 | C7 | 109.6° | 108.5° |
| N | C6 | H5 | 109.4° | 109.6° |
| N | C6 | H6 | 109.5° | 109.8° |
| N | C5 | C4 | 108.6° | 108.5° |
| N | C5 | H3 | 109.7° | 109.6° |
| N | C5 | H4 | 109.7° | 109.8° |
| C6 | C7 | N1 | 112.2° | 109.3° |
| C7 | C6 | H5 | 109.4° | 109.7° |
| C7 | C6 | H6 | 109.4° | 109.6° |
| C6 | C7 | H7 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.5° |
| CL | C13 | C14 | 118.8° | 120.0° |
| CL | C13 | C12 | 119.4° | 120.0° |
| C7 | N1 | C4 | 111.8° | 111.2° |
| C7 | N1 | C8 | 110.5° | 111.0° |
| N1 | C7 | H7 | 108.8° | 109.5° |
| N1 | C7 | H8 | 108.8° | 109.5° |
| C5 | C4 | N1 | 109.1° | 109.4° |
| C5 | C4 | C3 | 113.0° | 109.5° |
| C5 | C4 | H2 | 107.0° | 109.6° |
| C4 | C5 | H3 | 109.7° | 109.6° |
| C4 | C5 | H4 | 109.7° | 109.7° |
| C14 | C13 | C12 | 121.8° | 120.0° |
| C13 | C14 | C9 | 119.7° | 120.0° |
| C13 | C14 | H24 | 120.1° | 120.0° |
| C13 | C12 | C11 | 118.6° | 120.0° |
| C13 | C12 | H25 | 120.7° | 120.0° |
| C14 | C9 | C8 | 120.2° | 120.0° |
| C14 | C9 | C10 | 118.8° | 120.0° |
| C9 | C14 | H24 | 120.2° | 120.0° |
| N1 | C4 | C3 | 113.1° | 109.5° |
| C4 | N1 | C8 | 113.0° | 111.1° |
| N1 | C4 | H2 | 107.4° | 109.5° |
| C4 | C3 | C1 | 115.8° | 109.5° |
| C3 | C4 | H2 | 106.9° | 109.5° |
| C4 | C3 | H15 | 107.9° | 109.5° |
| C4 | C3 | H16 | 107.8° | 109.5° |
| C2 | C1 | C3 | 113.0° | 109.5° |
| C2 | C1 | C | 110.4° | 109.4° |
| C2 | C1 | H17 | 107.5° | 109.5° |
| C1 | C2 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 109.5° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| N1 | C8 | C9 | 113.9° | 109.5° |
| N1 | C8 | H9 | 108.3° | 109.5° |
| N1 | C8 | H10 | 108.3° | 109.5° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C11 | C12 | H25 | 120.7° | 120.1° |
| C12 | C11 | H26 | 119.8° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.0° |
| C9 | C8 | H9 | 108.4° | 109.4° |
| C9 | C8 | H10 | 108.4° | 109.5° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | H11 | 119.6° | 120.0° |
| C3 | C1 | C | 110.5° | 109.5° |
| C1 | C3 | H15 | 107.8° | 109.5° |
| C1 | C3 | H16 | 107.9° | 109.4° |
| C3 | C1 | H17 | 107.5° | 109.5° |
| C | C1 | H17 | 107.7° | 109.4° |
| C1 | C | H21 | 109.5° | 109.4° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.5° | 109.5° |
| C11 | C10 | H11 | 119.6° | 120.0° |
| C10 | C11 | H26 | 119.8° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H12 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H18 | C2 | H19 | 109.5° | 109.5° |
| H18 | C2 | H20 | 109.5° | 109.5° |
| H19 | C2 | H20 | 109.4° | 109.4° |
| H21 | C | H22 | 109.4° | 109.4° |
| H21 | C | H23 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O | N | 176.3° | 180.0° |
| C16 | C15 | N | C6 | 24.8° | 0.0° |
| C16 | C15 | N | C5 | 152.6° | 180.0° |
| C15 | C16 | H12 | H13 | 120.0° | 119.9° |
| C15 | C16 | H12 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| O | C15 | N | C6 | 151.8° | 180.0° |
| O | C15 | N | C5 | 30.9° | 0.0° |
| O | C15 | C16 | H12 | 0.0° | 120.0° |
| O | C15 | C16 | H13 | 120.0° | 0.0° |
| O | C15 | C16 | H14 | 120.0° | 120.0° |
| C15 | N | C6 | C5 | 177.5° | 180.0° |
| C15 | N | C6 | C7 | 121.0° | 128.8° |
| C15 | N | C5 | C4 | 116.7° | 128.8° |
| C15 | N | C5 | H3 | 123.5° | 9.1° |
| C15 | N | C5 | H4 | 3.2° | 111.4° |
| C15 | N | C6 | H5 | 1.0° | 111.4° |
| C15 | N | C6 | H6 | 119.0° | 9.0° |
| N | C15 | C16 | H12 | 176.5° | 60.0° |
| N | C15 | C16 | H13 | 56.5° | 180.0° |
| N | C15 | C16 | H14 | 63.5° | 60.0° |
| N | C6 | C7 | H5 | 120.0° | 119.7° |
| N | C6 | C7 | H6 | 120.1° | 119.9° |
| N | C6 | C7 | N1 | 51.7° | 53.8° |
| C6 | N | C5 | C4 | 61.0° | 51.2° |
| C6 | N | C5 | H3 | 58.9° | 170.9° |
| C6 | N | C5 | H4 | 179.1° | 68.6° |
| N | C6 | H5 | H6 | 120.0° | 120.6° |
| N | C6 | C7 | H7 | 68.7° | 173.8° |
| N | C6 | C7 | H8 | 172.2° | 66.2° |
| C5 | N | C6 | C7 | 56.6° | 51.2° |
| N | C5 | C4 | H3 | 119.9° | 119.7° |
| N | C5 | C4 | H4 | 119.9° | 119.9° |
| N | C5 | C4 | N1 | 59.4° | 53.9° |
| N | C5 | C4 | C3 | 173.9° | 173.8° |
| N | C5 | C4 | H2 | 56.5° | 66.1° |
| N | C5 | H3 | H4 | 120.4° | 120.6° |
| C5 | N | C6 | H5 | 176.6° | 68.5° |
| C5 | N | C6 | H6 | 63.5° | 171.0° |
| C6 | C7 | N1 | H7 | 120.4° | 120.0° |
| C6 | C7 | N1 | H8 | 120.4° | 120.0° |
| C6 | C7 | N1 | C4 | 53.8° | 63.1° |
| C6 | C7 | N1 | C8 | 179.4° | 172.7° |
| C7 | C6 | H5 | H6 | 119.9° | 120.4° |
| C6 | C7 | H7 | H8 | 118.8° | 120.0° |
| CL | C13 | C14 | C12 | 178.9° | 179.8° |
| CL | C13 | C14 | C9 | 179.6° | 180.0° |
| CL | C13 | C12 | C11 | 178.3° | 180.0° |
| CL | C13 | C14 | H24 | 0.4° | 0.1° |
| CL | C13 | C12 | H25 | 1.7° | 0.3° |
| C7 | N1 | C4 | C5 | 57.1° | 63.1° |
| C7 | N1 | C4 | C8 | 125.5° | 124.1° |
| C7 | N1 | C4 | C3 | 176.3° | 177.0° |
| C7 | N1 | C8 | C9 | 36.9° | 58.8° |
| C7 | N1 | C4 | H2 | 58.5° | 56.9° |
| N1 | C7 | C6 | H5 | 171.7° | 65.9° |
| N1 | C7 | C6 | H6 | 68.3° | 173.7° |
| N1 | C7 | H7 | H8 | 118.8° | 120.1° |
| C7 | N1 | C8 | H9 | 157.5° | 178.8° |
| C7 | N1 | C8 | H10 | 83.8° | 61.2° |
| C5 | C4 | N1 | C3 | 126.6° | 119.9° |
| C5 | C4 | N1 | H2 | 115.6° | 120.1° |
| C5 | C4 | C3 | H2 | 117.4° | 120.1° |
| C5 | C4 | N1 | C8 | 177.4° | 172.7° |
| C5 | C4 | C3 | C1 | 55.2° | 53.0° |
| C4 | C5 | H3 | H4 | 120.4° | 120.4° |
| C5 | C4 | C3 | H15 | 176.2° | 67.0° |
| C5 | C4 | C3 | H16 | 65.7° | 173.0° |
| C13 | C14 | C9 | H24 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.5° | 0.2° |
| C13 | C14 | C9 | C8 | 176.5° | 180.0° |
| C13 | C14 | C9 | C10 | 1.7° | 0.1° |
| C14 | C13 | C12 | H25 | 179.5° | 179.9° |
| C12 | C13 | C14 | C9 | 0.7° | 0.2° |
| C13 | C12 | C11 | H25 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C13 | C14 | H24 | 179.3° | 179.7° |
| C13 | C12 | C11 | H26 | 179.2° | 180.0° |
| C14 | C9 | C8 | N1 | 91.1° | 87.8° |
| C14 | C9 | C8 | C10 | 178.1° | 180.0° |
| C14 | C9 | C10 | C11 | 1.4° | 0.3° |
| C14 | C9 | C8 | H9 | 148.2° | 152.2° |
| C14 | C9 | C8 | H10 | 29.6° | 32.2° |
| C14 | C9 | C10 | H11 | 178.6° | 180.0° |
| N1 | C4 | C3 | H2 | 118.0° | 120.0° |
| C4 | N1 | C8 | C9 | 163.0° | 176.9° |
| N1 | C4 | C3 | C1 | 179.8° | 66.8° |
| N1 | C4 | C5 | H3 | 60.5° | 173.6° |
| N1 | C4 | C5 | H4 | 179.3° | 66.0° |
| C4 | N1 | C7 | H7 | 66.6° | 176.9° |
| C4 | N1 | C7 | H8 | 174.2° | 56.9° |
| C4 | N1 | C8 | H9 | 76.3° | 56.9° |
| C4 | N1 | C8 | H10 | 42.4° | 63.1° |
| N1 | C4 | C3 | H15 | 59.3° | 173.1° |
| N1 | C4 | C3 | H16 | 58.9° | 53.1° |
| C4 | C3 | C1 | C2 | 51.9° | 173.8° |
| C3 | C4 | N1 | C8 | 50.8° | 52.8° |
| C4 | C3 | C1 | H15 | 120.9° | 120.0° |
| C4 | C3 | C1 | H16 | 120.9° | 120.0° |
| C4 | C3 | C1 | C | 176.2° | 66.2° |
| C3 | C4 | C5 | H3 | 66.3° | 66.5° |
| C3 | C4 | C5 | H4 | 54.0° | 53.9° |
| C4 | C3 | H15 | H16 | 117.1° | 120.0° |
| C4 | C3 | C1 | H17 | 66.5° | 53.8° |
| C2 | C1 | C3 | C | 124.3° | 120.0° |
| C2 | C1 | C3 | H17 | 118.5° | 120.0° |
| C2 | C1 | C | H17 | 117.1° | 120.0° |
| C2 | C1 | C3 | H15 | 69.0° | 53.8° |
| C2 | C1 | C3 | H16 | 172.9° | 66.2° |
| C1 | C2 | H18 | H19 | 120.0° | 120.1° |
| C1 | C2 | H18 | H20 | 120.0° | 120.0° |
| C1 | C2 | H19 | H20 | 120.0° | 120.0° |
| C2 | C1 | C | H21 | 180.0° | 67.4° |
| C2 | C1 | C | H22 | 60.0° | 172.6° |
| C2 | C1 | C | H23 | 60.0° | 52.6° |
| N1 | C8 | C9 | H9 | 120.7° | 120.0° |
| N1 | C8 | C9 | H10 | 120.7° | 120.1° |
| N1 | C8 | C9 | C10 | 87.0° | 92.2° |
| C8 | N1 | C4 | H2 | 66.9° | 67.2° |
| C8 | N1 | C7 | H7 | 60.3° | 52.7° |
| C8 | N1 | C7 | H8 | 58.9° | 67.3° |
| N1 | C8 | H9 | H10 | 117.9° | 120.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H26 | 180.0° | 180.0° |
| C12 | C11 | C10 | H11 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 176.7° | 179.7° |
| C9 | C8 | H9 | H10 | 118.0° | 120.0° |
| C8 | C9 | C10 | H11 | 3.3° | 0.1° |
| C8 | C9 | C14 | H24 | 3.5° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | H9 | 33.6° | 27.8° |
| C10 | C9 | C8 | H10 | 152.3° | 147.7° |
| C10 | C9 | C14 | H24 | 178.3° | 180.0° |
| C9 | C10 | C11 | H26 | 179.8° | 179.7° |
| C3 | C1 | C | H17 | 117.1° | 120.0° |
| C1 | C3 | C4 | H2 | 62.2° | 173.2° |
| C1 | C3 | H15 | H16 | 117.1° | 119.9° |
| C3 | C1 | C2 | H18 | 180.0° | 60.0° |
| C3 | C1 | C2 | H19 | 60.0° | 179.9° |
| C3 | C1 | C2 | H20 | 60.0° | 60.0° |
| C3 | C1 | C | H21 | 54.3° | 52.6° |
| C3 | C1 | C | H22 | 174.2° | 67.3° |
| C3 | C1 | C | H23 | 65.7° | 172.6° |
| C | C1 | C3 | H15 | 55.3° | 173.8° |
| C | C1 | C3 | H16 | 62.9° | 53.8° |
| C | C1 | C2 | H18 | 55.7° | 60.0° |
| C | C1 | C2 | H19 | 175.7° | 60.0° |
| C | C1 | C2 | H20 | 64.3° | 180.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H23 | 120.0° | 120.1° |
| C10 | C11 | C12 | H25 | 179.2° | 179.7° |
| H2 | C4 | C5 | H3 | 176.3° | 53.6° |
| H2 | C4 | C5 | H4 | 63.4° | 174.0° |
| H2 | C4 | C3 | H15 | 58.8° | 53.1° |
| H2 | C4 | C3 | H16 | 176.9° | 66.9° |
| H5 | C6 | C7 | H7 | 51.3° | 54.1° |
| H5 | C6 | C7 | H8 | 67.8° | 174.1° |
| H6 | C6 | C7 | H7 | 171.3° | 66.3° |
| H6 | C6 | C7 | H8 | 52.1° | 53.7° |
| H11 | C10 | C11 | H26 | 0.2° | 0.0° |
| H12 | C16 | H13 | H14 | 119.9° | 120.0° |
| H15 | C3 | C1 | H17 | 172.5° | 66.3° |
| H16 | C3 | C1 | H17 | 54.4° | 173.8° |
| H17 | C1 | C2 | H18 | 61.5° | 180.0° |
| H17 | C1 | C2 | H19 | 58.5° | 59.9° |
| H17 | C1 | C2 | H20 | 178.4° | 60.0° |
| H17 | C1 | C | H21 | 62.9° | 172.6° |
| H17 | C1 | C | H22 | 57.1° | 52.7° |
| H17 | C1 | C | H23 | 177.2° | 67.4° |
| H18 | C2 | H19 | H20 | 120.0° | 120.0° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
| H25 | C12 | C11 | H26 | 0.8° | 0.3° |
