A1IHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| O31 | C27 | doub | 1.21Å | 1.34Å | |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| C24 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | O30 | sing | 1.34Å | 1.22Å | |
| C26 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | O29 | doub | 1.21Å | 1.21Å | |
| C28 | C16 | sing | 1.47Å | 1.51Å | |
| N21 | C20 | doub | 1.31Å | 1.34Å | Aromatic |
| N21 | C16 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | N10 | sing | 1.46Å | 1.49Å | |
| C19 | N10 | sing | 1.38Å | 1.36Å | |
| C19 | N18 | doub | 1.33Å | 1.35Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | O22 | sing | 1.35Å | 1.40Å | |
| C12 | C14 | sing | 1.53Å | 1.56Å | |
| C12 | F15 | sing | 1.40Å | 1.35Å | |
| N10 | C6 | sing | 1.40Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.44Å | |
| CL8 | C4 | sing | 1.74Å | 1.73Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | F9 | sing | 1.35Å | 1.31Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | F7 | sing | 1.35Å | 1.31Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 60.0° | 60.0° |
| C25 | C24 | C27 | 120.9° | 117.5° |
| C25 | C24 | C26 | 60.0° | 60.0° |
| C25 | C24 | H14 | 116.2° | 117.5° |
| C24 | C25 | H15 | 120.0° | 117.5° |
| C24 | C25 | H16 | 120.0° | 117.4° |
| C25 | C26 | C24 | 60.0° | 60.0° |
| C25 | C26 | C28 | 120.7° | 117.5° |
| C26 | C25 | H15 | 120.0° | 117.6° |
| C26 | C25 | H16 | 120.0° | 117.5° |
| C25 | C26 | H17 | 116.2° | 117.5° |
| O31 | C27 | C24 | 117.3° | 120.0° |
| O31 | C27 | O30 | 122.9° | 120.0° |
| C27 | C24 | C26 | 114.1° | 117.5° |
| C24 | C27 | O30 | 119.8° | 120.0° |
| C27 | C24 | H14 | 116.8° | 115.6° |
| C24 | C26 | C28 | 114.1° | 117.5° |
| C26 | C24 | H14 | 116.2° | 117.5° |
| C24 | C26 | H17 | 116.2° | 117.5° |
| C27 | O30 | H19 | 109.5° | 117.0° |
| C26 | C28 | O29 | 119.0° | 120.0° |
| C26 | C28 | C16 | 118.2° | 120.0° |
| C28 | C26 | H17 | 116.9° | 115.6° |
| O29 | C28 | C16 | 122.5° | 120.0° |
| C28 | C16 | N21 | 113.8° | 120.1° |
| C28 | C16 | C17 | 126.7° | 120.1° |
| C20 | N21 | C16 | 122.4° | 120.0° |
| N21 | C20 | C19 | 119.0° | 120.2° |
| N21 | C20 | H10 | 120.5° | 119.9° |
| N21 | C16 | C17 | 119.1° | 119.9° |
| C20 | C19 | N10 | 121.8° | 119.9° |
| C20 | C19 | N18 | 118.7° | 120.2° |
| C19 | C20 | H10 | 120.5° | 119.9° |
| C16 | C17 | N18 | 117.8° | 119.8° |
| C16 | C17 | O22 | 123.9° | 120.1° |
| C13 | C12 | C11 | 109.8° | 109.5° |
| C13 | C12 | C14 | 112.1° | 109.4° |
| C13 | C12 | F15 | 108.3° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C11 | N10 | 113.7° | 109.5° |
| C11 | C12 | C14 | 112.7° | 109.4° |
| C11 | C12 | F15 | 108.2° | 109.5° |
| C12 | C11 | H2 | 108.4° | 109.5° |
| C12 | C11 | H3 | 108.4° | 109.4° |
| C11 | N10 | C19 | 120.6° | 120.0° |
| C11 | N10 | C6 | 119.0° | 120.0° |
| N10 | C11 | H2 | 108.4° | 109.5° |
| N10 | C11 | H3 | 108.4° | 109.4° |
| N10 | C19 | N18 | 119.3° | 119.9° |
| C19 | N10 | C6 | 119.8° | 120.0° |
| C19 | N18 | C17 | 123.0° | 120.0° |
| N18 | C17 | O22 | 118.3° | 120.1° |
| C17 | O22 | C23 | 119.5° | 117.0° |
| C14 | C12 | F15 | 105.5° | 109.5° |
| C12 | C14 | H7 | 109.5° | 109.5° |
| C12 | C14 | H8 | 109.4° | 109.5° |
| C12 | C14 | H9 | 109.5° | 109.5° |
| N10 | C6 | C5 | 119.6° | 120.1° |
| N10 | C6 | C1 | 120.9° | 120.0° |
| C6 | C5 | C4 | 118.3° | 120.0° |
| C5 | C6 | C1 | 119.4° | 119.9° |
| C6 | C5 | H18 | 120.9° | 120.0° |
| C5 | C4 | CL8 | 122.5° | 120.0° |
| C5 | C4 | C3 | 121.9° | 120.1° |
| C4 | C5 | H18 | 120.9° | 120.0° |
| O22 | C23 | H11 | 109.5° | 109.4° |
| O22 | C23 | H12 | 109.5° | 109.4° |
| O22 | C23 | H13 | 109.5° | 109.5° |
| CL8 | C4 | C3 | 115.6° | 120.0° |
| C6 | C1 | F9 | 118.7° | 120.1° |
| C6 | C1 | C2 | 122.1° | 119.9° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | F7 | 116.6° | 119.9° |
| F9 | C1 | C2 | 119.2° | 120.1° |
| C1 | C2 | C3 | 117.5° | 120.1° |
| C1 | C2 | H1 | 121.2° | 119.9° |
| C2 | C3 | F7 | 122.6° | 120.0° |
| C3 | C2 | H1 | 121.3° | 120.0° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.4° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H15 | 109.5° | 107.5° |
| C24 | C25 | C26 | H16 | 109.5° | 107.4° |
| C25 | C24 | C27 | O31 | 38.2° | 68.6° |
| C25 | C24 | C27 | C26 | 68.2° | 68.6° |
| C25 | C24 | C27 | H14 | 151.5° | 145.7° |
| C25 | C24 | C26 | H14 | 106.5° | 107.5° |
| C25 | C24 | C27 | O30 | 143.4° | 111.4° |
| C24 | C25 | C26 | C28 | 101.9° | 107.5° |
| C24 | C25 | H15 | H16 | 144.7° | 145.6° |
| C24 | C25 | C26 | H17 | 106.5° | 107.5° |
| C25 | C26 | C28 | H17 | 151.4° | 145.7° |
| C25 | C26 | C28 | O29 | 55.6° | 38.6° |
| C25 | C26 | C28 | C16 | 117.4° | 141.4° |
| C26 | C25 | H15 | H16 | 144.7° | 145.7° |
| O31 | C27 | C24 | O30 | 178.3° | 180.0° |
| O31 | C27 | C24 | C26 | 30.0° | 0.0° |
| O31 | C27 | C24 | H14 | 170.2° | 145.7° |
| O31 | C27 | O30 | H19 | 0.0° | 0.0° |
| C27 | C24 | C26 | H14 | 140.5° | 145.0° |
| C27 | C24 | C26 | C28 | 134.2° | 145.0° |
| C27 | C24 | C25 | H15 | 148.7° | 145.0° |
| C27 | C24 | C25 | H16 | 7.7° | 0.0° |
| C27 | C24 | C26 | H17 | 6.4° | 0.1° |
| C24 | C27 | O30 | H19 | 178.2° | 180.0° |
| C26 | C24 | C27 | O30 | 148.3° | 180.0° |
| C24 | C26 | C28 | H17 | 140.3° | 145.8° |
| C24 | C26 | C28 | O29 | 12.6° | 30.0° |
| C24 | C26 | C28 | C16 | 174.3° | 150.0° |
| O30 | C27 | C24 | H14 | 8.1° | 34.3° |
| C26 | C28 | O29 | C16 | 172.8° | 180.0° |
| C26 | C28 | C16 | N21 | 14.4° | 0.3° |
| C26 | C28 | C16 | C17 | 172.6° | 180.0° |
| C28 | C26 | C24 | H14 | 6.3° | 0.0° |
| C28 | C26 | C25 | H15 | 7.6° | 0.0° |
| C28 | C26 | C25 | H16 | 148.6° | 145.1° |
| O29 | C28 | C16 | N21 | 158.4° | 179.7° |
| O29 | C28 | C16 | C17 | 14.5° | 0.0° |
| O29 | C28 | C26 | H17 | 152.9° | 175.7° |
| C28 | C16 | N21 | C20 | 175.3° | 179.7° |
| C28 | C16 | N21 | C17 | 173.5° | 179.8° |
| C28 | C16 | C17 | N18 | 173.1° | 180.0° |
| C28 | C16 | C17 | O22 | 6.1° | 0.0° |
| C16 | C28 | C26 | H17 | 34.0° | 4.3° |
| N21 | C20 | C19 | H10 | 180.0° | 179.8° |
| C20 | N21 | C16 | C17 | 1.8° | 0.0° |
| N21 | C20 | C19 | N10 | 171.9° | 179.7° |
| N21 | C20 | C19 | N18 | 3.1° | 0.6° |
| C16 | N21 | C20 | C19 | 3.0° | 0.4° |
| N21 | C16 | C17 | N18 | 0.5° | 0.2° |
| N21 | C16 | C17 | O22 | 178.7° | 179.7° |
| C16 | N21 | C20 | H10 | 177.0° | 179.7° |
| C20 | C19 | N10 | C11 | 3.1° | 4.6° |
| C20 | C19 | N10 | N18 | 175.0° | 179.6° |
| C20 | C19 | N18 | C17 | 1.9° | 0.4° |
| C20 | C19 | N10 | C6 | 173.9° | 175.5° |
| C16 | C17 | N18 | C19 | 0.7° | 0.0° |
| C16 | C17 | N18 | O22 | 179.3° | 179.9° |
| C16 | C17 | O22 | C23 | 164.5° | 180.0° |
| C13 | C12 | C11 | C14 | 125.7° | 119.9° |
| C13 | C12 | C11 | F15 | 118.0° | 120.0° |
| C13 | C12 | C11 | N10 | 179.8° | 180.0° |
| C13 | C12 | C14 | F15 | 117.6° | 120.0° |
| C13 | C12 | C11 | H2 | 59.2° | 59.9° |
| C13 | C12 | C11 | H3 | 59.6° | 60.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C14 | H8 | 60.0° | 60.1° |
| C13 | C12 | C14 | H9 | 60.0° | 60.0° |
| C12 | C11 | N10 | H2 | 120.6° | 120.1° |
| C12 | C11 | N10 | H3 | 120.6° | 119.9° |
| C12 | C11 | N10 | C19 | 102.4° | 90.0° |
| C11 | C12 | C14 | F15 | 117.8° | 120.0° |
| C12 | C11 | N10 | C6 | 86.7° | 89.9° |
| C12 | C11 | H2 | H3 | 118.1° | 119.9° |
| C11 | C12 | C13 | H4 | 180.0° | 60.0° |
| C11 | C12 | C13 | H5 | 60.0° | 180.0° |
| C11 | C12 | C13 | H6 | 60.0° | 60.0° |
| C11 | C12 | C14 | H7 | 55.5° | 60.0° |
| C11 | C12 | C14 | H8 | 175.5° | 180.0° |
| C11 | C12 | C14 | H9 | 64.5° | 60.0° |
| C11 | N10 | C19 | C6 | 170.8° | 179.9° |
| C11 | N10 | C19 | N18 | 171.9° | 175.0° |
| N10 | C11 | C12 | C14 | 54.1° | 60.1° |
| N10 | C11 | C12 | F15 | 62.1° | 60.0° |
| C11 | N10 | C6 | C5 | 58.7° | 90.0° |
| C11 | N10 | C6 | C1 | 123.1° | 90.6° |
| N10 | C11 | H2 | H3 | 118.1° | 120.0° |
| N10 | C19 | N18 | C17 | 173.2° | 180.0° |
| C19 | N10 | C6 | C5 | 112.2° | 89.9° |
| C19 | N10 | C6 | C1 | 65.9° | 89.5° |
| C19 | N10 | C11 | H2 | 18.3° | 30.1° |
| C19 | N10 | C11 | H3 | 137.0° | 150.1° |
| N10 | C19 | C20 | H10 | 8.1° | 0.1° |
| C19 | N18 | C17 | O22 | 178.6° | 179.9° |
| N18 | C19 | N10 | C6 | 1.1° | 4.9° |
| N18 | C19 | C20 | H10 | 176.9° | 179.5° |
| N18 | C17 | O22 | C23 | 16.3° | 0.0° |
| C17 | O22 | C23 | H11 | 180.0° | 60.0° |
| C17 | O22 | C23 | H12 | 60.0° | 60.0° |
| C17 | O22 | C23 | H13 | 60.0° | 180.0° |
| C14 | C12 | C11 | H2 | 66.5° | 60.0° |
| C14 | C12 | C11 | H3 | 174.7° | 180.0° |
| C14 | C12 | C13 | H4 | 53.9° | 60.0° |
| C14 | C12 | C13 | H5 | 173.9° | 60.0° |
| C14 | C12 | C13 | H6 | 66.1° | 180.0° |
| C12 | C14 | H7 | H8 | 120.0° | 120.0° |
| C12 | C14 | H7 | H9 | 120.0° | 120.0° |
| C12 | C14 | H8 | H9 | 120.0° | 120.0° |
| F15 | C12 | C11 | H2 | 177.3° | 179.9° |
| F15 | C12 | C11 | H3 | 58.5° | 60.0° |
| F15 | C12 | C13 | H4 | 62.0° | 180.0° |
| F15 | C12 | C13 | H5 | 57.9° | 60.0° |
| F15 | C12 | C13 | H6 | 178.0° | 60.0° |
| F15 | C12 | C14 | H7 | 62.4° | 60.0° |
| F15 | C12 | C14 | H8 | 57.7° | 59.9° |
| F15 | C12 | C14 | H9 | 177.6° | 180.0° |
| N10 | C6 | C5 | C1 | 178.2° | 179.4° |
| N10 | C6 | C5 | C4 | 179.8° | 180.0° |
| N10 | C6 | C1 | F9 | 0.1° | 0.3° |
| N10 | C6 | C1 | C2 | 179.5° | 180.0° |
| C6 | N10 | C11 | H2 | 152.6° | 150.0° |
| C6 | N10 | C11 | H3 | 33.9° | 30.0° |
| N10 | C6 | C5 | H18 | 0.2° | 0.5° |
| C6 | C5 | C4 | H18 | 180.0° | 179.4° |
| C6 | C5 | C4 | CL8 | 177.9° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.4° |
| C5 | C6 | C1 | F9 | 178.1° | 179.7° |
| C5 | C6 | C1 | C2 | 1.3° | 0.6° |
| C5 | C4 | CL8 | C3 | 178.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.0° | 0.6° |
| C5 | C4 | C3 | C2 | 2.8° | 0.1° |
| C5 | C4 | C3 | F7 | 174.2° | 179.9° |
| O22 | C23 | H11 | H12 | 120.0° | 119.9° |
| O22 | C23 | H11 | H13 | 120.0° | 120.0° |
| O22 | C23 | H12 | H13 | 120.0° | 120.0° |
| CL8 | C4 | C3 | C2 | 179.1° | 180.0° |
| CL8 | C4 | C3 | F7 | 3.8° | 0.0° |
| CL8 | C4 | C5 | H18 | 2.1° | 0.3° |
| C6 | C1 | F9 | C2 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 1.4° | 0.3° |
| C6 | C1 | C2 | H1 | 178.5° | 179.7° |
| C1 | C6 | C5 | H18 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 3.5° | 0.0° |
| C4 | C3 | C2 | F7 | 176.8° | 180.0° |
| C4 | C3 | C2 | H1 | 176.5° | 180.0° |
| C3 | C4 | C5 | H18 | 179.9° | 179.8° |
| F9 | C1 | C2 | C3 | 179.2° | 180.0° |
| F9 | C1 | C2 | H1 | 0.8° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | F7 | 173.4° | 180.0° |
| F7 | C3 | C2 | H1 | 6.6° | 0.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
| H14 | C24 | C25 | H15 | 3.0° | 0.1° |
| H14 | C24 | C25 | H16 | 144.0° | 145.0° |
| H14 | C24 | C26 | H17 | 146.9° | 145.1° |
| H15 | C25 | C26 | H17 | 144.0° | 145.0° |
| H16 | C25 | C26 | H17 | 3.0° | 0.1° |
