1IX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | O29 | sing | 1.43Å | 1.00Å | |
| C30 | C31 | sing | 1.53Å | 1.50Å | |
| O29 | C28 | sing | 1.43Å | 1.35Å | |
| C28 | C27 | sing | 1.53Å | 1.50Å | |
| C01 | O02 | sing | 1.43Å | 1.46Å | |
| C31 | N26 | sing | 1.47Å | 1.44Å | |
| O02 | C03 | sing | 1.36Å | 1.37Å | |
| C27 | N26 | sing | 1.47Å | 1.40Å | |
| N26 | C24 | sing | 1.39Å | 1.44Å | |
| C03 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | N04 | sing | 1.32Å | 1.28Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.36Å | 1.37Å | Aromatic |
| N04 | N05 | doub | 1.28Å | 1.35Å | Aromatic |
| C25 | C20 | doub | 1.40Å | 1.45Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| N05 | C06 | sing | 1.32Å | 1.29Å | Aromatic |
| C06 | C09 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.42Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.34Å | 1.30Å | Aromatic |
| C21 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.32Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C09 | O34 | sing | 1.43Å | 1.39Å | |
| C16 | C14 | sing | 1.48Å | 1.55Å | |
| C16 | N17 | doub | 1.33Å | 1.28Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.83Å | |
| C13 | F32 | sing | 1.35Å | 1.32Å | |
| C13 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.30Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| O34 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C30 | C31 | 115.2° | 109.2° |
| C30 | O29 | C28 | 135.7° | 113.7° |
| O29 | C30 | H17 | 108.0° | 109.5° |
| O29 | C30 | H18 | 108.0° | 109.5° |
| C30 | C31 | N26 | 115.2° | 109.3° |
| C31 | C30 | H17 | 108.0° | 109.5° |
| C31 | C30 | H18 | 108.0° | 109.5° |
| C30 | C31 | H19 | 108.0° | 109.5° |
| C30 | C31 | H20 | 108.0° | 109.5° |
| O29 | C28 | C27 | 111.0° | 109.3° |
| O29 | C28 | H15 | 109.1° | 109.5° |
| O29 | C28 | H16 | 109.1° | 109.6° |
| C28 | C27 | N26 | 114.1° | 109.2° |
| C28 | C27 | H13 | 108.3° | 109.5° |
| C28 | C27 | H14 | 108.3° | 109.6° |
| C27 | C28 | H15 | 109.1° | 109.5° |
| C27 | C28 | H16 | 109.1° | 109.5° |
| C01 | O02 | C03 | 112.7° | 117.0° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| C31 | N26 | C27 | 114.5° | 110.7° |
| C31 | N26 | C24 | 125.6° | 111.0° |
| N26 | C31 | H19 | 108.1° | 109.5° |
| N26 | C31 | H20 | 108.0° | 109.5° |
| O02 | C03 | C08 | 120.5° | 120.1° |
| O02 | C03 | N04 | 119.2° | 120.1° |
| C27 | N26 | C24 | 119.5° | 111.0° |
| N26 | C27 | H13 | 108.3° | 109.5° |
| N26 | C27 | H14 | 108.3° | 109.5° |
| N26 | C24 | C23 | 118.9° | 119.6° |
| N26 | C24 | C25 | 120.1° | 119.6° |
| C08 | C03 | N04 | 120.2° | 119.8° |
| C03 | C08 | C07 | 116.6° | 117.9° |
| C03 | C08 | H9 | 121.7° | 121.1° |
| C03 | N04 | N05 | 123.1° | 122.1° |
| C23 | C24 | C25 | 120.9° | 120.7° |
| C24 | C23 | C22 | 120.1° | 120.8° |
| C24 | C23 | H11 | 120.0° | 119.6° |
| C24 | C25 | C20 | 118.3° | 119.4° |
| C24 | C25 | H12 | 120.9° | 120.3° |
| C08 | C07 | C06 | 119.7° | 118.0° |
| C08 | C07 | H8 | 120.2° | 121.0° |
| C07 | C08 | H9 | 121.7° | 121.0° |
| C23 | C22 | C21 | 120.1° | 119.7° |
| C23 | C22 | H4 | 120.0° | 120.1° |
| C22 | C23 | H11 | 120.0° | 119.6° |
| N04 | N05 | C06 | 121.4° | 122.2° |
| C25 | C20 | C21 | 121.4° | 119.4° |
| C25 | C20 | N19 | 120.8° | 121.9° |
| C20 | C25 | H12 | 120.9° | 120.3° |
| C22 | C21 | C20 | 119.2° | 119.9° |
| C22 | C21 | C16 | 121.9° | 122.0° |
| C21 | C22 | H4 | 120.0° | 120.1° |
| C07 | C06 | N05 | 119.1° | 120.0° |
| C07 | C06 | C09 | 121.0° | 120.0° |
| C06 | C07 | H8 | 120.2° | 121.0° |
| N05 | C06 | C09 | 120.0° | 120.0° |
| C06 | C09 | C10 | 105.1° | 109.4° |
| C06 | C09 | O34 | 109.5° | 109.5° |
| C06 | C09 | H10 | 111.9° | 109.5° |
| C21 | C20 | N19 | 117.8° | 118.7° |
| C20 | C21 | C16 | 118.9° | 118.1° |
| C20 | N19 | C18 | 121.7° | 120.5° |
| C21 | C16 | C14 | 119.3° | 120.9° |
| C21 | C16 | N17 | 119.9° | 118.2° |
| N19 | C18 | N17 | 122.7° | 123.0° |
| N19 | C18 | H3 | 118.6° | 118.5° |
| C10 | C09 | O34 | 104.5° | 109.5° |
| C09 | C10 | C15 | 116.4° | 119.9° |
| C09 | C10 | C11 | 123.8° | 119.9° |
| C10 | C09 | H10 | 111.4° | 109.4° |
| O34 | C09 | H10 | 113.9° | 109.5° |
| C09 | O34 | H21 | 109.5° | 114.0° |
| C14 | C16 | N17 | 120.7° | 120.9° |
| C16 | C14 | C15 | 118.8° | 120.2° |
| C16 | C14 | C13 | 123.2° | 120.1° |
| C16 | N17 | C18 | 118.9° | 121.5° |
| C10 | C15 | C14 | 122.8° | 119.9° |
| C15 | C10 | C11 | 119.8° | 120.2° |
| C10 | C15 | H2 | 118.6° | 120.1° |
| C15 | C14 | C13 | 118.0° | 119.8° |
| C14 | C15 | H2 | 118.6° | 120.1° |
| C10 | C11 | C12 | 118.5° | 120.3° |
| C10 | C11 | CL1 | 119.4° | 119.9° |
| C14 | C13 | F32 | 118.8° | 120.1° |
| C14 | C13 | C12 | 120.2° | 119.8° |
| C12 | C11 | CL1 | 122.0° | 119.8° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C11 | C12 | H1 | 119.6° | 120.0° |
| F32 | C13 | C12 | 121.0° | 120.2° |
| C13 | C12 | H1 | 119.7° | 119.9° |
| N17 | C18 | H3 | 118.7° | 118.6° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.4° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.6° |
| H19 | C31 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C30 | C31 | H17 | 120.9° | 119.9° |
| O29 | C30 | C31 | H18 | 120.8° | 119.9° |
| C30 | O29 | C28 | C27 | 31.7° | 58.7° |
| O29 | C30 | C31 | N26 | 28.6° | 56.9° |
| C30 | O29 | C28 | H15 | 88.5° | 178.6° |
| C30 | O29 | C28 | H16 | 152.0° | 61.3° |
| O29 | C30 | H17 | H18 | 117.4° | 120.1° |
| O29 | C30 | C31 | H19 | 92.2° | 63.1° |
| O29 | C30 | C31 | H20 | 149.5° | 176.8° |
| C31 | C30 | O29 | C28 | 31.9° | 58.7° |
| C30 | C31 | N26 | H19 | 120.8° | 120.0° |
| C30 | C31 | N26 | H20 | 120.8° | 119.9° |
| C30 | C31 | N26 | C27 | 31.1° | 58.7° |
| C30 | C31 | N26 | C24 | 155.7° | 177.6° |
| C31 | C30 | H17 | H18 | 117.4° | 120.1° |
| C30 | C31 | H19 | H20 | 117.4° | 120.1° |
| O29 | C28 | C27 | H15 | 120.2° | 119.9° |
| O29 | C28 | C27 | H16 | 120.2° | 120.0° |
| O29 | C28 | C27 | N26 | 27.1° | 56.9° |
| O29 | C28 | C27 | H13 | 147.8° | 176.8° |
| O29 | C28 | C27 | H14 | 93.6° | 63.1° |
| O29 | C28 | H15 | H16 | 119.3° | 120.1° |
| C28 | O29 | C30 | H17 | 152.8° | 61.3° |
| C28 | O29 | C30 | H18 | 88.9° | 178.6° |
| C28 | C27 | N26 | C31 | 31.6° | 58.7° |
| C28 | C27 | N26 | H13 | 120.7° | 119.9° |
| C28 | C27 | N26 | H14 | 120.7° | 120.0° |
| C28 | C27 | N26 | C24 | 154.7° | 177.6° |
| C28 | C27 | H13 | H14 | 117.9° | 120.2° |
| C27 | C28 | H15 | H16 | 119.3° | 120.1° |
| C01 | O02 | C03 | C08 | 139.4° | 180.0° |
| C01 | O02 | C03 | N04 | 40.7° | 0.2° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 119.9° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C31 | N26 | C27 | C24 | 173.6° | 123.7° |
| C31 | N26 | C24 | C23 | 4.3° | 123.6° |
| C31 | N26 | C24 | C25 | 171.0° | 56.4° |
| C31 | N26 | C27 | H13 | 152.3° | 178.6° |
| C31 | N26 | C27 | H14 | 89.1° | 61.4° |
| N26 | C31 | C30 | H17 | 149.5° | 63.0° |
| N26 | C31 | C30 | H18 | 92.2° | 176.8° |
| N26 | C31 | H19 | H20 | 117.4° | 120.1° |
| O02 | C03 | C08 | N04 | 179.9° | 179.8° |
| O02 | C03 | C08 | C07 | 178.9° | 179.7° |
| O02 | C03 | N04 | N05 | 180.0° | 179.7° |
| C03 | O02 | C01 | H5 | 180.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| O02 | C03 | C08 | H9 | 1.1° | 0.3° |
| C27 | N26 | C24 | C23 | 177.2° | 0.0° |
| C27 | N26 | C24 | C25 | 1.9° | 180.0° |
| N26 | C27 | H13 | H14 | 117.9° | 120.1° |
| N26 | C27 | C28 | H15 | 93.1° | 176.8° |
| N26 | C27 | C28 | H16 | 147.4° | 63.1° |
| C27 | N26 | C31 | H19 | 89.8° | 61.3° |
| C27 | N26 | C31 | H20 | 151.9° | 178.6° |
| N26 | C24 | C23 | C25 | 175.2° | 180.0° |
| N26 | C24 | C23 | C22 | 178.7° | 180.0° |
| N26 | C24 | C25 | C20 | 177.7° | 180.0° |
| N26 | C24 | C23 | H11 | 1.4° | 0.0° |
| N26 | C24 | C25 | H12 | 2.3° | 0.0° |
| C24 | N26 | C27 | H13 | 34.0° | 57.7° |
| C24 | N26 | C27 | H14 | 84.6° | 62.4° |
| C24 | N26 | C31 | H19 | 83.4° | 62.4° |
| C24 | N26 | C31 | H20 | 34.9° | 57.7° |
| C03 | C08 | C07 | H9 | 180.0° | 180.0° |
| C08 | C03 | N04 | N05 | 0.1° | 0.0° |
| C03 | C08 | C07 | C06 | 1.8° | 0.0° |
| C03 | C08 | C07 | H8 | 178.2° | 179.9° |
| N04 | C03 | C08 | C07 | 1.0° | 0.0° |
| C03 | N04 | N05 | C06 | 0.5° | 0.0° |
| N04 | C03 | C08 | H9 | 179.0° | 180.0° |
| C24 | C23 | C22 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | C20 | 2.6° | 0.1° |
| C24 | C23 | C22 | C21 | 2.5° | 0.1° |
| C24 | C23 | C22 | H4 | 177.5° | 180.0° |
| C23 | C24 | C25 | H12 | 177.4° | 180.0° |
| C25 | C24 | C23 | C22 | 3.4° | 0.1° |
| C24 | C25 | C20 | H12 | 180.0° | 179.9° |
| C24 | C25 | C20 | C21 | 0.8° | 0.1° |
| C24 | C25 | C20 | N19 | 177.6° | 179.9° |
| C25 | C24 | C23 | H11 | 176.6° | 179.9° |
| C08 | C07 | C06 | H8 | 180.0° | 179.9° |
| C08 | C07 | C06 | N05 | 1.5° | 0.1° |
| C08 | C07 | C06 | C09 | 178.7° | 180.0° |
| C23 | C22 | C21 | H4 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.7° | 0.1° |
| C23 | C22 | C21 | C16 | 179.2° | 180.0° |
| N04 | N05 | C06 | C07 | 0.4° | 0.1° |
| N04 | N05 | C06 | C09 | 179.8° | 180.0° |
| C25 | C20 | C21 | C22 | 0.1° | 0.1° |
| C25 | C20 | C21 | N19 | 178.5° | 180.0° |
| C25 | C20 | C21 | C16 | 179.9° | 180.0° |
| C25 | C20 | N19 | C18 | 179.7° | 180.0° |
| C22 | C21 | C20 | C16 | 180.0° | 179.9° |
| C22 | C21 | C20 | N19 | 178.6° | 179.9° |
| C22 | C21 | C16 | C14 | 0.0° | 0.0° |
| C22 | C21 | C16 | N17 | 179.0° | 180.0° |
| C21 | C22 | C23 | H11 | 177.6° | 179.9° |
| C07 | C06 | N05 | C09 | 179.8° | 180.0° |
| C07 | C06 | C09 | C10 | 69.9° | 125.1° |
| C07 | C06 | C09 | O34 | 41.8° | 5.0° |
| C06 | C07 | C08 | H9 | 178.2° | 180.0° |
| C07 | C06 | C09 | H10 | 169.1° | 115.0° |
| N05 | C06 | C09 | C10 | 110.3° | 55.0° |
| N05 | C06 | C09 | O34 | 137.9° | 175.0° |
| N05 | C06 | C07 | H8 | 178.5° | 180.0° |
| N05 | C06 | C09 | H10 | 10.7° | 64.9° |
| C06 | C09 | C10 | O34 | 115.2° | 120.0° |
| C06 | C09 | C10 | H10 | 121.4° | 119.9° |
| C06 | C09 | O34 | H10 | 126.1° | 120.0° |
| C06 | C09 | C10 | C15 | 77.3° | 95.3° |
| C06 | C09 | C10 | C11 | 101.3° | 85.0° |
| C09 | C06 | C07 | H8 | 1.3° | 0.1° |
| C06 | C09 | O34 | H21 | 180.0° | 60.0° |
| C21 | C20 | N19 | C18 | 1.8° | 0.0° |
| C20 | C21 | C16 | C14 | 179.9° | 179.9° |
| C20 | C21 | C16 | N17 | 1.1° | 0.0° |
| C20 | C21 | C22 | H4 | 179.3° | 180.0° |
| C21 | C20 | C25 | H12 | 179.2° | 180.0° |
| N19 | C20 | C21 | C16 | 1.4° | 0.0° |
| C20 | N19 | C18 | N17 | 1.7° | 0.0° |
| C20 | N19 | C18 | H3 | 178.3° | 180.0° |
| N19 | C20 | C25 | H12 | 2.3° | 0.0° |
| C21 | C16 | C14 | N17 | 179.0° | 180.0° |
| C21 | C16 | C14 | C15 | 60.5° | 50.7° |
| C21 | C16 | C14 | C13 | 119.1° | 129.4° |
| C21 | C16 | N17 | C18 | 0.9° | 0.0° |
| C16 | C21 | C22 | H4 | 0.7° | 0.1° |
| N19 | C18 | N17 | C16 | 1.3° | 0.0° |
| N19 | C18 | N17 | H3 | 180.0° | 179.9° |
| C10 | C09 | O34 | H10 | 121.8° | 120.0° |
| C09 | C10 | C15 | C11 | 178.7° | 179.7° |
| C09 | C10 | C15 | C14 | 178.2° | 179.7° |
| C09 | C10 | C11 | C12 | 179.5° | 179.7° |
| C09 | C10 | C11 | CL1 | 2.1° | 0.3° |
| C09 | C10 | C15 | H2 | 1.7° | 0.3° |
| C10 | C09 | O34 | H21 | 67.9° | 60.0° |
| O34 | C09 | C10 | C15 | 37.9° | 24.7° |
| O34 | C09 | C10 | C11 | 143.5° | 155.0° |
| C16 | C14 | C15 | C10 | 178.5° | 180.0° |
| C16 | C14 | C15 | C13 | 179.6° | 180.0° |
| C16 | C14 | C13 | F32 | 1.3° | 0.1° |
| C16 | C14 | C13 | C12 | 179.2° | 180.0° |
| C14 | C16 | N17 | C18 | 179.9° | 180.0° |
| C16 | C14 | C15 | H2 | 1.4° | 0.1° |
| N17 | C16 | C14 | C15 | 118.5° | 129.3° |
| N17 | C16 | C14 | C13 | 61.9° | 50.7° |
| C16 | N17 | C18 | H3 | 178.7° | 180.0° |
| C10 | C15 | C14 | H2 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C10 | C11 | C12 | 1.0° | 0.0° |
| C15 | C10 | C11 | CL1 | 179.3° | 180.0° |
| C15 | C10 | C09 | H10 | 161.3° | 144.7° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | F32 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C10 | C11 | C12 | CL1 | 178.3° | 180.0° |
| C10 | C11 | C12 | C13 | 1.7° | 0.0° |
| C10 | C11 | C12 | H1 | 178.3° | 180.0° |
| C11 | C10 | C15 | H2 | 179.6° | 180.0° |
| C11 | C10 | C09 | H10 | 20.1° | 35.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.0° |
| C14 | C13 | F32 | C12 | 179.5° | 179.9° |
| C14 | C13 | C12 | H1 | 179.0° | 180.0° |
| C13 | C14 | C15 | H2 | 178.9° | 180.0° |
| C11 | C12 | C13 | F32 | 179.5° | 180.0° |
| C11 | C12 | C13 | H1 | 180.0° | 180.0° |
| CL1 | C11 | C12 | C13 | 180.0° | 180.0° |
| CL1 | C11 | C12 | H1 | 0.0° | 0.0° |
| F32 | C13 | C12 | H1 | 0.5° | 0.0° |
| H4 | C22 | C23 | H11 | 2.4° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C07 | C08 | H9 | 1.8° | 0.1° |
| H10 | C09 | O34 | H21 | 53.9° | 180.0° |
| H13 | C27 | C28 | H15 | 27.6° | 63.3° |
| H13 | C27 | C28 | H16 | 91.9° | 56.8° |
| H14 | C27 | C28 | H15 | 146.2° | 56.8° |
| H14 | C27 | C28 | H16 | 26.7° | 176.9° |
| H17 | C30 | C31 | H19 | 28.6° | 177.0° |
| H17 | C30 | C31 | H20 | 89.7° | 56.9° |
| H18 | C30 | C31 | H19 | 146.9° | 56.8° |
| H18 | C30 | C31 | H20 | 28.6° | 63.3° |
