IW7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O6 | doub | 1.42Å | 1.43Å | |
| S1 | N7 | sing | 1.66Å | 1.58Å | |
| S1 | C7 | sing | 1.76Å | 1.66Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | doub | 1.40Å | 1.48Å | Aromatic |
| C17 | O18 | doub | 1.21Å | 1.20Å | |
| C17 | O17 | sing | 1.35Å | 1.31Å | |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | S13 | sing | 1.76Å | 1.62Å | |
| S13 | O15 | doub | 1.42Å | 1.43Å | |
| S13 | O14 | doub | 1.42Å | 1.41Å | |
| S13 | N16 | sing | 1.66Å | 1.61Å | |
| N16 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.50Å | |
| C21 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| N7 | H7A | sing | 0.97Å | 1.00Å | |
| N7 | H7B | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | S1 | O6 | 113.0° | 123.1° |
| O5 | S1 | N7 | 110.4° | 106.4° |
| O5 | S1 | C7 | 110.3° | 106.4° |
| O6 | S1 | N7 | 103.3° | 106.4° |
| O6 | S1 | C7 | 108.5° | 106.4° |
| N7 | S1 | C7 | 111.1° | 107.2° |
| S1 | N7 | H7A | 109.5° | 119.9° |
| S1 | N7 | H7B | 109.5° | 120.0° |
| S1 | C7 | C8 | 122.6° | 119.9° |
| S1 | C7 | C12 | 119.0° | 119.9° |
| C8 | C7 | C12 | 118.3° | 120.3° |
| C7 | C8 | C9 | 122.3° | 120.2° |
| C7 | C8 | H8 | 118.9° | 119.9° |
| C7 | C12 | C11 | 121.4° | 120.2° |
| C7 | C12 | H12 | 119.3° | 119.9° |
| C8 | C9 | C10 | 120.0° | 119.8° |
| C9 | C8 | H8 | 118.9° | 119.9° |
| C8 | C9 | H9 | 120.0° | 120.1° |
| C9 | C10 | C17 | 118.1° | 120.1° |
| C9 | C10 | C11 | 119.2° | 119.7° |
| C10 | C9 | H9 | 120.0° | 120.1° |
| C17 | C10 | C11 | 122.5° | 120.1° |
| C10 | C17 | O18 | 117.9° | 120.0° |
| C10 | C17 | O17 | 121.2° | 120.0° |
| C10 | C11 | C12 | 118.7° | 119.8° |
| C10 | C11 | S13 | 121.3° | 120.1° |
| O18 | C17 | O17 | 120.8° | 120.0° |
| C17 | O17 | H17 | 109.5° | 117.0° |
| C12 | C11 | S13 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C11 | S13 | O15 | 117.9° | 106.4° |
| C11 | S13 | O14 | 111.1° | 106.4° |
| C11 | S13 | N16 | 108.1° | 107.2° |
| O15 | S13 | O14 | 116.1° | 123.1° |
| O15 | S13 | N16 | 99.7° | 106.4° |
| O14 | S13 | N16 | 101.5° | 106.4° |
| S13 | N16 | C19 | 120.7° | 120.0° |
| S13 | N16 | H16 | 106.6° | 120.0° |
| N16 | C19 | C20 | 111.6° | 109.5° |
| C19 | N16 | H16 | 106.6° | 119.9° |
| N16 | C19 | H191 | 108.9° | 109.4° |
| N16 | C19 | H192 | 108.9° | 109.5° |
| C19 | C20 | C21 | 112.2° | 109.5° |
| C20 | C19 | H191 | 108.9° | 109.5° |
| C20 | C19 | H192 | 108.9° | 109.5° |
| C19 | C20 | H201 | 108.8° | 109.5° |
| C19 | C20 | H202 | 108.8° | 109.5° |
| C20 | C21 | C29 | 111.3° | 109.5° |
| C21 | C20 | H201 | 108.8° | 109.5° |
| C21 | C20 | H202 | 108.8° | 109.5° |
| C20 | C21 | H211 | 109.0° | 109.5° |
| C20 | C21 | H212 | 109.0° | 109.5° |
| C21 | C29 | C30 | 114.5° | 109.5° |
| C29 | C21 | H211 | 109.0° | 109.5° |
| C29 | C21 | H212 | 109.0° | 109.5° |
| C21 | C29 | H291 | 108.2° | 109.5° |
| C21 | C29 | H292 | 108.2° | 109.5° |
| C30 | C29 | H291 | 108.2° | 109.5° |
| C30 | C29 | H292 | 108.2° | 109.4° |
| C29 | C30 | H301 | 109.5° | 109.4° |
| C29 | C30 | H302 | 109.4° | 109.4° |
| C29 | C30 | H303 | 109.5° | 109.5° |
| H7A | N7 | H7B | 109.4° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | S1 | O6 | N7 | 119.3° | 123.0° |
| O5 | S1 | O6 | C7 | 122.7° | 122.9° |
| O5 | S1 | N7 | C7 | 122.8° | 113.6° |
| O5 | S1 | C7 | C8 | 132.4° | 23.6° |
| O5 | S1 | C7 | C12 | 45.7° | 156.2° |
| O5 | S1 | N7 | H7A | 180.0° | 113.5° |
| O5 | S1 | N7 | H7B | 60.0° | 66.4° |
| O6 | S1 | N7 | C7 | 116.2° | 113.5° |
| O6 | S1 | C7 | C8 | 103.4° | 156.4° |
| O6 | S1 | C7 | C12 | 78.6° | 23.3° |
| O6 | S1 | N7 | H7A | 58.9° | 113.6° |
| O6 | S1 | N7 | H7B | 61.1° | 66.5° |
| N7 | S1 | C7 | C8 | 9.5° | 90.0° |
| N7 | S1 | C7 | C12 | 168.5° | 90.2° |
| S1 | N7 | H7A | H7B | 120.0° | 179.9° |
| S1 | C7 | C8 | C12 | 178.1° | 179.7° |
| S1 | C7 | C8 | C9 | 179.9° | 180.0° |
| S1 | C7 | C12 | C11 | 179.6° | 179.8° |
| C7 | S1 | N7 | H7A | 57.2° | 0.1° |
| C7 | S1 | N7 | H7B | 177.2° | 180.0° |
| S1 | C7 | C8 | H8 | 0.1° | 0.0° |
| S1 | C7 | C12 | H12 | 0.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 1.5° | 0.5° |
| C8 | C7 | C12 | H12 | 178.6° | 179.8° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C12 | C7 | C8 | C9 | 1.9° | 0.3° |
| C7 | C12 | C11 | C10 | 0.6° | 0.4° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C7 | C12 | C11 | S13 | 177.8° | 179.7° |
| C12 | C7 | C8 | H8 | 178.2° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C17 | 177.4° | 179.9° |
| C8 | C9 | C10 | C11 | 2.0° | 0.0° |
| C9 | C10 | C17 | C11 | 175.2° | 179.9° |
| C9 | C10 | C17 | O18 | 70.4° | 173.4° |
| C9 | C10 | C17 | O17 | 112.9° | 6.6° |
| C9 | C10 | C11 | C12 | 2.4° | 0.2° |
| C9 | C10 | C11 | S13 | 179.5° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | C17 | O18 | O17 | 176.8° | 179.9° |
| C17 | C10 | C11 | C12 | 177.5° | 179.7° |
| C17 | C10 | C11 | S13 | 5.4° | 0.1° |
| C17 | C10 | C9 | H9 | 2.7° | 0.1° |
| C10 | C17 | O17 | H17 | 176.7° | 180.0° |
| C11 | C10 | C17 | O18 | 104.8° | 6.5° |
| C11 | C10 | C17 | O17 | 72.0° | 173.5° |
| C10 | C11 | C12 | S13 | 177.2° | 179.8° |
| C10 | C11 | S13 | O15 | 59.4° | 176.1° |
| C10 | C11 | S13 | O14 | 163.2° | 51.0° |
| C10 | C11 | S13 | N16 | 52.6° | 62.6° |
| C10 | C11 | C12 | H12 | 179.4° | 179.8° |
| C11 | C10 | C9 | H9 | 178.0° | 180.0° |
| O18 | C17 | O17 | H17 | 0.0° | 0.0° |
| C12 | C11 | S13 | O15 | 123.5° | 3.7° |
| C12 | C11 | S13 | O14 | 14.0° | 129.2° |
| C12 | C11 | S13 | N16 | 124.5° | 117.3° |
| C11 | S13 | O15 | O14 | 135.4° | 122.9° |
| C11 | S13 | O15 | N16 | 116.5° | 114.1° |
| C11 | S13 | O14 | N16 | 114.7° | 114.1° |
| C11 | S13 | N16 | C19 | 65.5° | 64.7° |
| S13 | C11 | C12 | H12 | 2.2° | 0.0° |
| C11 | S13 | N16 | H16 | 56.1° | 115.3° |
| O15 | S13 | O14 | N16 | 106.9° | 123.0° |
| O15 | S13 | N16 | C19 | 170.7° | 48.8° |
| O15 | S13 | N16 | H16 | 67.7° | 131.2° |
| O14 | S13 | N16 | C19 | 51.4° | 178.3° |
| O14 | S13 | N16 | H16 | 173.0° | 1.7° |
| S13 | N16 | C19 | H16 | 121.6° | 180.0° |
| S13 | N16 | C19 | C20 | 179.4° | 164.3° |
| S13 | N16 | C19 | H191 | 59.1° | 75.7° |
| S13 | N16 | C19 | H192 | 60.3° | 44.3° |
| N16 | C19 | C20 | H191 | 120.3° | 120.0° |
| N16 | C19 | C20 | H192 | 120.3° | 120.0° |
| N16 | C19 | C20 | C21 | 111.4° | 180.0° |
| N16 | C19 | H191 | H192 | 119.0° | 120.0° |
| N16 | C19 | C20 | H201 | 128.2° | 60.0° |
| N16 | C19 | C20 | H202 | 9.0° | 60.0° |
| C19 | C20 | C21 | H201 | 120.4° | 120.0° |
| C19 | C20 | C21 | H202 | 120.4° | 120.0° |
| C19 | C20 | C21 | C29 | 175.7° | 180.0° |
| C20 | C19 | N16 | H16 | 59.0° | 15.7° |
| C20 | C19 | H191 | H192 | 119.0° | 120.0° |
| C19 | C20 | H201 | H202 | 118.7° | 120.0° |
| C19 | C20 | C21 | H211 | 55.4° | 60.0° |
| C19 | C20 | C21 | H212 | 64.0° | 60.0° |
| C20 | C21 | C29 | H211 | 120.3° | 120.0° |
| C20 | C21 | C29 | H212 | 120.3° | 120.0° |
| C20 | C21 | C29 | C30 | 104.7° | 180.0° |
| C21 | C20 | C19 | H191 | 8.9° | 60.0° |
| C21 | C20 | C19 | H192 | 128.3° | 60.0° |
| C21 | C20 | H201 | H202 | 118.7° | 120.0° |
| C20 | C21 | H211 | H212 | 119.2° | 120.0° |
| C20 | C21 | C29 | H291 | 134.6° | 60.0° |
| C20 | C21 | C29 | H292 | 16.1° | 60.0° |
| C21 | C29 | C30 | H291 | 120.7° | 120.0° |
| C21 | C29 | C30 | H292 | 120.8° | 120.0° |
| C29 | C21 | C20 | H201 | 63.9° | 60.0° |
| C29 | C21 | C20 | H202 | 55.3° | 60.0° |
| C29 | C21 | H211 | H212 | 119.1° | 120.0° |
| C21 | C29 | H291 | H292 | 117.7° | 120.0° |
| C21 | C29 | C30 | H301 | 180.0° | 180.0° |
| C21 | C29 | C30 | H302 | 60.0° | 60.0° |
| C21 | C29 | C30 | H303 | 60.0° | 60.0° |
| C30 | C29 | C21 | H211 | 15.6° | 60.0° |
| C30 | C29 | C21 | H212 | 135.1° | 60.0° |
| C30 | C29 | H291 | H292 | 117.7° | 120.0° |
| C29 | C30 | H301 | H302 | 120.0° | 119.9° |
| C29 | C30 | H301 | H303 | 120.0° | 120.0° |
| C29 | C30 | H302 | H303 | 120.0° | 120.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H16 | N16 | C19 | H191 | 179.3° | 104.3° |
| H16 | N16 | C19 | H192 | 61.3° | 135.7° |
| H191 | C19 | C20 | H201 | 111.5° | 180.0° |
| H191 | C19 | C20 | H202 | 129.3° | 60.0° |
| H192 | C19 | C20 | H201 | 7.9° | 60.0° |
| H192 | C19 | C20 | H202 | 111.3° | 180.0° |
| H201 | C20 | C21 | H211 | 175.8° | 180.0° |
| H201 | C20 | C21 | H212 | 56.4° | 60.0° |
| H202 | C20 | C21 | H211 | 65.0° | 60.0° |
| H202 | C20 | C21 | H212 | 175.6° | 180.0° |
| H211 | C21 | C29 | H291 | 105.1° | 180.0° |
| H211 | C21 | C29 | H292 | 136.4° | 60.0° |
| H212 | C21 | C29 | H291 | 14.3° | 60.0° |
| H212 | C21 | C29 | H292 | 104.2° | 180.0° |
| H291 | C29 | C30 | H301 | 59.3° | 60.0° |
| H291 | C29 | C30 | H302 | 179.3° | 179.9° |
| H291 | C29 | C30 | H303 | 60.8° | 60.0° |
| H292 | C29 | C30 | H301 | 59.2° | 60.0° |
| H292 | C29 | C30 | H302 | 60.8° | 60.0° |
| H292 | C29 | C30 | H303 | 179.3° | 180.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
