IGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F06 | C28 | sing | 1.40Å | 1.36Å | |
| F07 | C28 | sing | 1.40Å | 1.36Å | |
| C28 | F08 | sing | 1.40Å | 1.36Å | |
| C28 | S03 | sing | 1.81Å | 1.81Å | |
| O12 | S03 | doub | 1.42Å | 1.46Å | |
| S03 | N13 | sing | 1.66Å | 1.70Å | |
| S03 | O11 | doub | 1.42Å | 1.46Å | |
| N13 | C17 | sing | 1.46Å | 1.45Å | |
| O10 | S02 | doub | 1.42Å | 1.46Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C15 | sing | 1.53Å | 1.52Å | |
| O09 | S02 | doub | 1.42Å | 1.46Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| S02 | C21 | sing | 1.76Å | 1.82Å | |
| S02 | C14 | sing | 1.81Å | 1.83Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C21 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| F04 | C22 | sing | 1.35Å | 1.37Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C20 | sing | 1.51Å | 1.55Å | |
| C25 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | CL1 | sing | 1.74Å | 1.79Å | |
| C27 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | F05 | sing | 1.35Å | 1.36Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F06 | C28 | F07 | 109.4° | 109.5° |
| F06 | C28 | F08 | 109.8° | 109.5° |
| F06 | C28 | S03 | 109.3° | 109.4° |
| F07 | C28 | F08 | 109.5° | 109.5° |
| F07 | C28 | S03 | 109.9° | 109.5° |
| F08 | C28 | S03 | 108.9° | 109.5° |
| C28 | S03 | O12 | 111.8° | 110.5° |
| C28 | S03 | N13 | 109.3° | 104.5° |
| C28 | S03 | O11 | 111.3° | 110.6° |
| O12 | S03 | N13 | 111.2° | 104.3° |
| O12 | S03 | O11 | 101.2° | 121.1° |
| N13 | S03 | O11 | 112.0° | 104.3° |
| S03 | N13 | C17 | 121.5° | 120.0° |
| S03 | N13 | H17 | 106.3° | 119.9° |
| N13 | C17 | C18 | 107.9° | 109.5° |
| N13 | C17 | C19 | 106.6° | 109.5° |
| N13 | C17 | H3 | 111.8° | 109.5° |
| C17 | N13 | H17 | 106.4° | 120.1° |
| O10 | S02 | O09 | 99.2° | 121.0° |
| O10 | S02 | C21 | 109.6° | 104.3° |
| O10 | S02 | C14 | 115.0° | 110.5° |
| C17 | C18 | C15 | 111.3° | 109.5° |
| C18 | C17 | C19 | 109.0° | 109.5° |
| C18 | C17 | H3 | 110.7° | 109.4° |
| C17 | C18 | H7 | 109.0° | 109.5° |
| C17 | C18 | H8 | 109.0° | 109.5° |
| C18 | C15 | C14 | 116.1° | 109.5° |
| C18 | C15 | H1 | 107.8° | 109.5° |
| C18 | C15 | H2 | 107.8° | 109.4° |
| C15 | C18 | H7 | 109.0° | 109.4° |
| C15 | C18 | H8 | 109.0° | 109.4° |
| O09 | S02 | C21 | 109.9° | 104.3° |
| O09 | S02 | C14 | 110.5° | 110.6° |
| C17 | C19 | C16 | 111.8° | 109.5° |
| C19 | C17 | H3 | 110.7° | 109.5° |
| C17 | C19 | H9 | 108.9° | 109.5° |
| C17 | C19 | H10 | 108.9° | 109.5° |
| C21 | S02 | C14 | 111.8° | 104.5° |
| S02 | C21 | C25 | 121.1° | 120.0° |
| S02 | C21 | C24 | 119.5° | 120.0° |
| S02 | C14 | C15 | 113.1° | 109.5° |
| S02 | C14 | C16 | 109.2° | 109.5° |
| S02 | C14 | C20 | 107.9° | 109.5° |
| C15 | C14 | C16 | 108.1° | 109.4° |
| C15 | C14 | C20 | 109.2° | 109.5° |
| C14 | C15 | H1 | 107.8° | 109.5° |
| C14 | C15 | H2 | 107.8° | 109.5° |
| C19 | C16 | C14 | 113.7° | 109.5° |
| C19 | C16 | H5 | 108.4° | 109.5° |
| C19 | C16 | H6 | 108.4° | 109.5° |
| C16 | C19 | H9 | 108.9° | 109.5° |
| C16 | C19 | H10 | 108.9° | 109.5° |
| C25 | C21 | C24 | 119.4° | 120.0° |
| C21 | C25 | C31 | 120.3° | 120.0° |
| C21 | C25 | H12 | 119.8° | 120.0° |
| C21 | C24 | C30 | 120.5° | 120.1° |
| C21 | C24 | H4 | 119.7° | 120.0° |
| F04 | C22 | C20 | 123.7° | 120.0° |
| F04 | C22 | C27 | 116.0° | 120.0° |
| C16 | C14 | C20 | 109.2° | 109.5° |
| C14 | C16 | H5 | 108.4° | 109.5° |
| C14 | C16 | H6 | 108.4° | 109.4° |
| C14 | C20 | C22 | 124.1° | 120.0° |
| C14 | C20 | C23 | 118.4° | 120.0° |
| C25 | C31 | C32 | 119.9° | 120.0° |
| C31 | C25 | H12 | 119.9° | 119.9° |
| C25 | C31 | H16 | 120.0° | 120.0° |
| C24 | C30 | C32 | 119.9° | 119.9° |
| C30 | C24 | H4 | 119.8° | 119.9° |
| C24 | C30 | H15 | 120.0° | 120.0° |
| C31 | C32 | C30 | 120.0° | 120.0° |
| C31 | C32 | CL1 | 120.4° | 120.0° |
| C32 | C31 | H16 | 120.1° | 120.0° |
| C20 | C22 | C27 | 120.3° | 120.0° |
| C22 | C20 | C23 | 117.5° | 120.0° |
| C22 | C27 | C29 | 121.0° | 120.0° |
| C22 | C27 | H13 | 119.5° | 120.0° |
| C20 | C23 | C26 | 121.9° | 120.0° |
| C20 | C23 | H11 | 119.1° | 120.0° |
| C30 | C32 | CL1 | 119.6° | 120.0° |
| C32 | C30 | H15 | 120.1° | 120.0° |
| C27 | C29 | C26 | 119.4° | 120.0° |
| C29 | C27 | H13 | 119.5° | 120.0° |
| C27 | C29 | H14 | 120.3° | 120.0° |
| C23 | C26 | C29 | 119.9° | 120.0° |
| C23 | C26 | F05 | 120.0° | 120.0° |
| C26 | C23 | H11 | 119.0° | 120.0° |
| C29 | C26 | F05 | 120.2° | 120.0° |
| C26 | C29 | H14 | 120.3° | 120.0° |
| H1 | C15 | H2 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F06 | C28 | F07 | F08 | 120.4° | 120.0° |
| F06 | C28 | F07 | S03 | 120.0° | 119.9° |
| F06 | C28 | F08 | S03 | 119.7° | 119.9° |
| F06 | C28 | S03 | O12 | 21.9° | 171.6° |
| F06 | C28 | S03 | N13 | 145.3° | 60.0° |
| F06 | C28 | S03 | O11 | 90.4° | 51.6° |
| F07 | C28 | F08 | S03 | 120.2° | 120.1° |
| F07 | C28 | S03 | O12 | 98.2° | 68.4° |
| F07 | C28 | S03 | N13 | 25.3° | 180.0° |
| F07 | C28 | S03 | O11 | 149.5° | 68.3° |
| F08 | C28 | S03 | O12 | 141.9° | 51.7° |
| F08 | C28 | S03 | N13 | 94.6° | 59.9° |
| F08 | C28 | S03 | O11 | 29.6° | 171.6° |
| C28 | S03 | O12 | N13 | 122.4° | 111.7° |
| C28 | S03 | O12 | O11 | 118.6° | 131.5° |
| C28 | S03 | N13 | O11 | 123.8° | 116.1° |
| C28 | S03 | N13 | C17 | 90.8° | 65.0° |
| C28 | S03 | N13 | H17 | 30.9° | 115.0° |
| O12 | S03 | N13 | O11 | 112.4° | 127.9° |
| O12 | S03 | N13 | C17 | 145.4° | 179.0° |
| O12 | S03 | N13 | H17 | 92.9° | 1.0° |
| S03 | N13 | C17 | H17 | 121.7° | 180.0° |
| S03 | N13 | C17 | C18 | 91.8° | 95.0° |
| S03 | N13 | C17 | C19 | 151.2° | 145.0° |
| S03 | N13 | C17 | H3 | 30.1° | 25.0° |
| O11 | S03 | N13 | C17 | 33.0° | 51.1° |
| O11 | S03 | N13 | H17 | 154.7° | 128.9° |
| N13 | C17 | C18 | C19 | 115.4° | 120.0° |
| N13 | C17 | C18 | H3 | 122.6° | 120.0° |
| N13 | C17 | C18 | C15 | 171.2° | 180.0° |
| N13 | C17 | C19 | H3 | 121.8° | 120.0° |
| N13 | C17 | C19 | C16 | 174.5° | 180.0° |
| N13 | C17 | C18 | H7 | 68.5° | 60.0° |
| N13 | C17 | C18 | H8 | 50.9° | 60.0° |
| N13 | C17 | C19 | H9 | 54.2° | 60.0° |
| N13 | C17 | C19 | H10 | 65.2° | 60.0° |
| O10 | S02 | O09 | C21 | 114.9° | 116.7° |
| O10 | S02 | O09 | C14 | 121.2° | 131.5° |
| O10 | S02 | C21 | C14 | 128.8° | 116.1° |
| O10 | S02 | C14 | C15 | 52.4° | 72.9° |
| O10 | S02 | C21 | C25 | 44.7° | 15.8° |
| O10 | S02 | C21 | C24 | 134.6° | 164.5° |
| O10 | S02 | C14 | C16 | 68.1° | 167.2° |
| O10 | S02 | C14 | C20 | 173.3° | 47.1° |
| C17 | C18 | C15 | H7 | 120.3° | 120.0° |
| C17 | C18 | C15 | H8 | 120.3° | 120.0° |
| C18 | C17 | C19 | H3 | 122.0° | 120.0° |
| C17 | C18 | C15 | C14 | 54.0° | 60.0° |
| C18 | C17 | C19 | C16 | 58.2° | 60.0° |
| C17 | C18 | C15 | H1 | 66.9° | 180.0° |
| C17 | C18 | C15 | H2 | 175.0° | 60.0° |
| C17 | C18 | H7 | H8 | 119.1° | 120.1° |
| C18 | C17 | C19 | H9 | 62.1° | 60.0° |
| C18 | C17 | C19 | H10 | 178.6° | 180.0° |
| C18 | C17 | N13 | H17 | 29.8° | 85.0° |
| C15 | C18 | C17 | C19 | 55.8° | 60.0° |
| C18 | C15 | C14 | S02 | 72.0° | 60.0° |
| C18 | C15 | C14 | H1 | 121.0° | 120.0° |
| C18 | C15 | C14 | H2 | 121.0° | 120.0° |
| C18 | C15 | C14 | C16 | 49.0° | 60.0° |
| C18 | C15 | C14 | C20 | 167.7° | 180.0° |
| C18 | C15 | H1 | H2 | 117.0° | 119.9° |
| C15 | C18 | C17 | H3 | 66.1° | 60.0° |
| C15 | C18 | H7 | H8 | 119.2° | 119.9° |
| O09 | S02 | C21 | C14 | 123.1° | 116.1° |
| O09 | S02 | C14 | C15 | 59.0° | 63.9° |
| O09 | S02 | C21 | C25 | 152.8° | 143.6° |
| O09 | S02 | C21 | C24 | 26.6° | 36.7° |
| O09 | S02 | C14 | C16 | 179.4° | 56.1° |
| O09 | S02 | C14 | C20 | 62.0° | 176.1° |
| C17 | C19 | C16 | H9 | 120.3° | 120.0° |
| C17 | C19 | C16 | H10 | 120.4° | 120.0° |
| C17 | C19 | C16 | C14 | 57.2° | 60.0° |
| C17 | C19 | C16 | H5 | 177.8° | 60.0° |
| C17 | C19 | C16 | H6 | 63.4° | 180.0° |
| C19 | C17 | C18 | H7 | 176.1° | 60.0° |
| C19 | C17 | C18 | H8 | 64.5° | 180.0° |
| C17 | C19 | H9 | H10 | 118.9° | 120.0° |
| C19 | C17 | N13 | H17 | 87.2° | 35.0° |
| C21 | S02 | C14 | C15 | 178.3° | 175.5° |
| S02 | C21 | C25 | C24 | 179.3° | 179.6° |
| C21 | S02 | C14 | C16 | 57.8° | 55.6° |
| C21 | S02 | C14 | C20 | 60.8° | 64.5° |
| S02 | C21 | C25 | C31 | 179.9° | 179.7° |
| S02 | C21 | C24 | C30 | 180.0° | 179.7° |
| S02 | C21 | C24 | H4 | 0.0° | 0.3° |
| S02 | C21 | C25 | H12 | 0.1° | 0.3° |
| S02 | C14 | C15 | C16 | 121.1° | 120.0° |
| S02 | C14 | C15 | C20 | 120.2° | 120.0° |
| S02 | C14 | C16 | C19 | 73.7° | 60.0° |
| C14 | S02 | C21 | C25 | 84.1° | 100.2° |
| C14 | S02 | C21 | C24 | 96.6° | 79.4° |
| S02 | C14 | C16 | C20 | 117.8° | 120.0° |
| S02 | C14 | C20 | C22 | 65.4° | 174.3° |
| S02 | C14 | C20 | C23 | 114.5° | 5.4° |
| S02 | C14 | C15 | H1 | 167.0° | 60.0° |
| S02 | C14 | C15 | H2 | 49.0° | 180.0° |
| S02 | C14 | C16 | H5 | 47.0° | 180.0° |
| S02 | C14 | C16 | H6 | 165.7° | 60.0° |
| C15 | C14 | C16 | C19 | 49.8° | 60.0° |
| C15 | C14 | C16 | C20 | 118.7° | 120.0° |
| C15 | C14 | C20 | C22 | 57.9° | 65.7° |
| C15 | C14 | C20 | C23 | 122.1° | 114.6° |
| C14 | C15 | H1 | H2 | 117.0° | 120.0° |
| C15 | C14 | C16 | H5 | 170.4° | 60.0° |
| C15 | C14 | C16 | H6 | 70.8° | 180.0° |
| C14 | C15 | C18 | H7 | 174.3° | 60.0° |
| C14 | C15 | C18 | H8 | 66.3° | 180.0° |
| C19 | C16 | C14 | H5 | 120.6° | 120.0° |
| C19 | C16 | C14 | H6 | 120.6° | 120.0° |
| C19 | C16 | C14 | C20 | 168.6° | 180.0° |
| C16 | C19 | C17 | H3 | 63.8° | 60.0° |
| C19 | C16 | H5 | H6 | 118.1° | 120.0° |
| C16 | C19 | H9 | H10 | 118.9° | 120.0° |
| C21 | C25 | C31 | H12 | 180.0° | 180.0° |
| C25 | C21 | C24 | C30 | 0.7° | 0.1° |
| C21 | C25 | C31 | C32 | 0.5° | 0.0° |
| C25 | C21 | C24 | H4 | 179.3° | 180.0° |
| C21 | C25 | C31 | H16 | 179.5° | 180.0° |
| C24 | C21 | C25 | C31 | 0.8° | 0.0° |
| C21 | C24 | C30 | H4 | 180.0° | 179.9° |
| C21 | C24 | C30 | C32 | 0.3° | 0.1° |
| C24 | C21 | C25 | H12 | 179.2° | 180.0° |
| C21 | C24 | C30 | H15 | 179.7° | 179.9° |
| F04 | C22 | C20 | C14 | 0.5° | 0.3° |
| F04 | C22 | C20 | C27 | 179.4° | 180.0° |
| F04 | C22 | C20 | C23 | 179.4° | 180.0° |
| F04 | C22 | C27 | C29 | 179.5° | 180.0° |
| F04 | C22 | C27 | H13 | 0.5° | 0.0° |
| C16 | C14 | C20 | C22 | 176.0° | 54.3° |
| C16 | C14 | C20 | C23 | 4.1° | 125.4° |
| C16 | C14 | C15 | H1 | 71.9° | 180.0° |
| C16 | C14 | C15 | H2 | 170.0° | 60.0° |
| C14 | C16 | H5 | H6 | 118.1° | 120.0° |
| C14 | C16 | C19 | H9 | 63.1° | 60.0° |
| C14 | C16 | C19 | H10 | 177.6° | 180.0° |
| C14 | C20 | C22 | C23 | 179.9° | 179.7° |
| C14 | C20 | C22 | C27 | 179.9° | 179.7° |
| C14 | C20 | C23 | C26 | 179.9° | 179.7° |
| C20 | C14 | C15 | H1 | 46.8° | 60.0° |
| C20 | C14 | C15 | H2 | 71.3° | 60.0° |
| C20 | C14 | C16 | H5 | 70.8° | 60.0° |
| C20 | C14 | C16 | H6 | 47.9° | 60.0° |
| C14 | C20 | C23 | H11 | 0.1° | 0.3° |
| C25 | C31 | C32 | H16 | 180.0° | 180.0° |
| C25 | C31 | C32 | C30 | 0.0° | 0.0° |
| C25 | C31 | C32 | CL1 | 179.8° | 179.9° |
| C24 | C30 | C32 | C31 | 0.1° | 0.0° |
| C24 | C30 | C32 | H15 | 180.0° | 180.0° |
| C24 | C30 | C32 | CL1 | 179.9° | 180.0° |
| C31 | C32 | C30 | CL1 | 179.8° | 180.0° |
| C32 | C31 | C25 | H12 | 179.6° | 180.0° |
| C31 | C32 | C30 | H15 | 180.0° | 180.0° |
| C20 | C22 | C27 | C29 | 0.0° | 0.0° |
| C22 | C20 | C23 | C26 | 0.2° | 0.0° |
| C22 | C20 | C23 | H11 | 179.8° | 180.0° |
| C20 | C22 | C27 | H13 | 180.0° | 179.9° |
| C27 | C22 | C20 | C23 | 0.0° | 0.0° |
| C22 | C27 | C29 | H13 | 180.0° | 180.0° |
| C22 | C27 | C29 | C26 | 0.1° | 0.0° |
| C22 | C27 | C29 | H14 | 179.9° | 180.0° |
| C20 | C23 | C26 | H11 | 180.0° | 180.0° |
| C20 | C23 | C26 | C29 | 0.3° | 0.0° |
| C20 | C23 | C26 | F05 | 179.8° | 180.0° |
| C32 | C30 | C24 | H4 | 179.7° | 180.0° |
| C30 | C32 | C31 | H16 | 180.0° | 180.0° |
| CL1 | C32 | C30 | H15 | 0.1° | 0.0° |
| CL1 | C32 | C31 | H16 | 0.2° | 0.0° |
| C27 | C29 | C26 | C23 | 0.2° | 0.0° |
| C27 | C29 | C26 | H14 | 180.0° | 179.9° |
| C27 | C29 | C26 | F05 | 179.9° | 180.0° |
| C23 | C26 | C29 | F05 | 179.9° | 180.0° |
| C23 | C26 | C29 | H14 | 179.7° | 180.0° |
| C29 | C26 | C23 | H11 | 179.7° | 180.0° |
| C26 | C29 | C27 | H13 | 179.9° | 179.9° |
| F05 | C26 | C23 | H11 | 0.1° | 0.0° |
| F05 | C26 | C29 | H14 | 0.1° | 0.1° |
| H1 | C15 | C18 | H7 | 53.3° | 60.0° |
| H1 | C15 | C18 | H8 | 172.8° | 60.0° |
| H2 | C15 | C18 | H7 | 64.7° | 180.0° |
| H2 | C15 | C18 | H8 | 54.7° | 60.0° |
| H3 | C17 | C18 | H7 | 54.1° | 180.0° |
| H3 | C17 | C18 | H8 | 173.5° | 59.9° |
| H3 | C17 | C19 | H9 | 175.9° | 180.0° |
| H3 | C17 | C19 | H10 | 56.6° | 60.1° |
| H3 | C17 | N13 | H17 | 151.8° | 155.1° |
| H4 | C24 | C30 | H15 | 0.3° | 0.0° |
| H5 | C16 | C19 | H9 | 57.5° | 180.0° |
| H5 | C16 | C19 | H10 | 61.8° | 60.0° |
| H6 | C16 | C19 | H9 | 176.3° | 60.0° |
| H6 | C16 | C19 | H10 | 56.9° | 60.0° |
| H12 | C25 | C31 | H16 | 0.5° | 0.0° |
| H13 | C27 | C29 | H14 | 0.1° | 0.0° |
