MO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | O27 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | S8 | sing | 1.81Å | 1.83Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | S8 | sing | 1.81Å | 1.82Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.51Å | 1.45Å | |
| C10 | O11 | sing | 1.45Å | 1.45Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | N15 | sing | 1.35Å | 1.38Å | |
| C12 | O16 | doub | 1.21Å | 1.22Å | |
| S8 | O13 | doub | 1.42Å | 1.42Å | |
| S8 | O14 | doub | 1.42Å | 1.45Å | |
| O11 | C19 | sing | 1.35Å | 1.39Å | |
| N15 | C17 | sing | 1.47Å | 1.48Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.47Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | N31 | trip | 1.14Å | 1.16Å | |
| C19 | N20 | sing | 1.35Å | 1.39Å | |
| C19 | O21 | doub | 1.22Å | 1.23Å | |
| N20 | C22 | sing | 1.47Å | 1.51Å | |
| N20 | C26 | sing | 1.47Å | 1.50Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | O24 | sing | 1.43Å | 1.45Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C25 | C26 | sing | 1.53Å | 1.57Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| O27 | C28 | sing | 1.43Å | 1.44Å | |
| C28 | F29 | sing | 1.40Å | 1.38Å | |
| C28 | F30 | sing | 1.40Å | 1.30Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C2 | C1 | O27 | 119.4° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | C7 | 121.2° | 120.0° |
| C6 | C1 | O27 | 121.4° | 120.1° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C1 | O27 | C28 | 126.4° | 106.8° |
| C3 | C2 | C7 | 119.1° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C2 | C7 | S8 | 114.6° | 109.5° |
| C2 | C7 | H71 | 106.6° | 109.5° |
| C2 | C7 | H72 | 107.8° | 109.5° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| S8 | C7 | H71 | 106.6° | 109.5° |
| S8 | C7 | H72 | 107.8° | 109.4° |
| C7 | S8 | C9 | 110.5° | 99.4° |
| C7 | S8 | O13 | 106.3° | 109.0° |
| C7 | S8 | O14 | 112.8° | 109.0° |
| H71 | C7 | H72 | 113.6° | 109.5° |
| C10 | C9 | S8 | 109.0° | 109.5° |
| C10 | C9 | H91 | 109.7° | 109.5° |
| C10 | C9 | H92 | 109.6° | 109.5° |
| C9 | C10 | C12 | 107.7° | 109.5° |
| C9 | C10 | O11 | 113.2° | 109.5° |
| C9 | C10 | H10 | 108.4° | 109.5° |
| S8 | C9 | H91 | 109.7° | 109.5° |
| S8 | C9 | H92 | 109.6° | 109.5° |
| C9 | S8 | O13 | 106.9° | 109.0° |
| C9 | S8 | O14 | 111.5° | 109.0° |
| H91 | C9 | H92 | 109.1° | 109.4° |
| C12 | C10 | O11 | 110.1° | 109.5° |
| C12 | C10 | H10 | 111.6° | 109.4° |
| C10 | C12 | N15 | 117.0° | 120.0° |
| C10 | C12 | O16 | 121.2° | 120.0° |
| O11 | C10 | H10 | 106.0° | 109.5° |
| C10 | O11 | C19 | 118.9° | 120.0° |
| N15 | C12 | O16 | 121.9° | 120.0° |
| C12 | N15 | C17 | 127.5° | 120.0° |
| C12 | N15 | HN15 | 116.3° | 120.1° |
| O13 | S8 | O14 | 108.4° | 119.6° |
| O11 | C19 | N20 | 119.9° | 120.0° |
| O11 | C19 | O21 | 120.8° | 120.0° |
| C17 | N15 | HN15 | 116.2° | 120.0° |
| N15 | C17 | C18 | 110.0° | 109.5° |
| N15 | C17 | H171 | 109.2° | 109.5° |
| N15 | C17 | H172 | 109.3° | 109.4° |
| C18 | C17 | H171 | 109.2° | 109.5° |
| C18 | C17 | H172 | 109.3° | 109.5° |
| C17 | C18 | N31 | 179.2° | 180.0° |
| H171 | C17 | H172 | 109.9° | 109.5° |
| N20 | C19 | O21 | 119.3° | 120.0° |
| C19 | N20 | C22 | 122.4° | 121.3° |
| C19 | N20 | C26 | 123.2° | 121.3° |
| C22 | N20 | C26 | 114.5° | 117.5° |
| N20 | C22 | C23 | 113.1° | 108.1° |
| N20 | C22 | H221 | 107.5° | 109.7° |
| N20 | C22 | H222 | 108.3° | 109.8° |
| N20 | C26 | C25 | 111.5° | 108.4° |
| N20 | C26 | H261 | 108.4° | 109.8° |
| N20 | C26 | H262 | 108.8° | 109.3° |
| C23 | C22 | H221 | 107.5° | 109.7° |
| C23 | C22 | H222 | 108.3° | 109.7° |
| C22 | C23 | O24 | 112.3° | 109.6° |
| C22 | C23 | H231 | 107.9° | 109.5° |
| C22 | C23 | H232 | 108.5° | 109.5° |
| H221 | C22 | H222 | 112.3° | 109.8° |
| O24 | C23 | H231 | 107.9° | 109.4° |
| O24 | C23 | H232 | 108.5° | 109.4° |
| C23 | O24 | C25 | 111.1° | 107.7° |
| H231 | C23 | H232 | 111.7° | 109.4° |
| O24 | C25 | C26 | 111.2° | 109.7° |
| O24 | C25 | H251 | 108.5° | 109.5° |
| O24 | C25 | H252 | 108.9° | 109.5° |
| C26 | C25 | H251 | 108.6° | 109.5° |
| C26 | C25 | H252 | 108.9° | 109.2° |
| C25 | C26 | H261 | 108.4° | 109.8° |
| C25 | C26 | H262 | 108.8° | 109.7° |
| H251 | C25 | H252 | 110.8° | 109.4° |
| H261 | C26 | H262 | 111.0° | 109.8° |
| O27 | C28 | F29 | 109.4° | 109.4° |
| O27 | C28 | F30 | 108.5° | 109.4° |
| O27 | C28 | H28 | 109.4° | 109.4° |
| F29 | C28 | F30 | 107.1° | 109.5° |
| F29 | C28 | H28 | 110.8° | 109.5° |
| F30 | C28 | H28 | 111.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O27 | 179.4° | 179.7° |
| C1 | C2 | C3 | C7 | 179.9° | 179.3° |
| C1 | C2 | C3 | C4 | 0.0° | 0.7° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | H6 | 180.0° | 179.8° |
| C1 | C2 | C7 | S8 | 65.1° | 90.7° |
| C1 | C2 | C7 | H71 | 52.6° | 29.3° |
| C1 | C2 | C7 | H72 | 174.9° | 149.4° |
| C2 | C1 | O27 | C28 | 131.1° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.7° |
| C6 | C1 | C2 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | O27 | C28 | 49.5° | 0.0° |
| O27 | C1 | C2 | C3 | 179.4° | 179.7° |
| O27 | C1 | C2 | C7 | 0.7° | 0.4° |
| O27 | C1 | C6 | C5 | 179.4° | 180.0° |
| O27 | C1 | C6 | H6 | 0.6° | 0.1° |
| C1 | O27 | C28 | F29 | 171.7° | 60.0° |
| C1 | O27 | C28 | F30 | 71.7° | 60.0° |
| C1 | O27 | C28 | H28 | 50.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | C7 | S8 | 115.0° | 90.0° |
| C3 | C2 | C7 | H71 | 127.3° | 150.0° |
| C3 | C2 | C7 | H72 | 5.0° | 29.9° |
| C7 | C2 | C3 | C4 | 179.9° | 180.0° |
| C7 | C2 | C3 | H3 | 0.1° | 0.4° |
| C2 | C7 | S8 | H71 | 117.7° | 120.0° |
| C2 | C7 | S8 | H72 | 120.0° | 120.0° |
| C2 | C7 | H71 | H72 | 118.6° | 120.0° |
| C2 | C7 | S8 | C9 | 169.3° | 180.0° |
| C2 | C7 | S8 | O13 | 75.0° | 66.0° |
| C2 | C7 | S8 | O14 | 43.7° | 66.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| S8 | C7 | H71 | H72 | 118.6° | 120.0° |
| C7 | S8 | C9 | C10 | 80.4° | 180.0° |
| C7 | S8 | C9 | O13 | 115.3° | 114.0° |
| C7 | S8 | C9 | O14 | 126.4° | 113.9° |
| C7 | S8 | C9 | H91 | 39.8° | 60.0° |
| C7 | S8 | C9 | H92 | 159.6° | 60.0° |
| C7 | S8 | O13 | O14 | 121.6° | 126.2° |
| H71 | C7 | S8 | C9 | 51.6° | 60.0° |
| H71 | C7 | S8 | O13 | 167.3° | 174.0° |
| H71 | C7 | S8 | O14 | 74.0° | 53.9° |
| H72 | C7 | S8 | C9 | 70.7° | 60.0° |
| H72 | C7 | S8 | O13 | 45.0° | 54.0° |
| H72 | C7 | S8 | O14 | 163.7° | 173.9° |
| C10 | C9 | S8 | H91 | 120.2° | 120.0° |
| C10 | C9 | S8 | H92 | 120.0° | 120.0° |
| C10 | C9 | H91 | H92 | 120.1° | 119.9° |
| C9 | C10 | C12 | O11 | 123.8° | 120.0° |
| C9 | C10 | C12 | H10 | 118.8° | 120.0° |
| C9 | C10 | O11 | H10 | 118.6° | 120.0° |
| C9 | C10 | C12 | N15 | 111.2° | 65.0° |
| C9 | C10 | C12 | O16 | 69.6° | 115.0° |
| C10 | C9 | S8 | O13 | 164.3° | 66.1° |
| C10 | C9 | S8 | O14 | 45.9° | 66.1° |
| C9 | C10 | O11 | C19 | 169.7° | 150.0° |
| S8 | C9 | H91 | H92 | 120.1° | 120.0° |
| S8 | C9 | C10 | C12 | 178.9° | 180.0° |
| S8 | C9 | C10 | O11 | 56.9° | 60.0° |
| S8 | C9 | C10 | H10 | 60.2° | 60.0° |
| C9 | S8 | O13 | O14 | 120.3° | 126.2° |
| H91 | C9 | C10 | C12 | 58.7° | 60.0° |
| H91 | C9 | C10 | O11 | 63.2° | 180.0° |
| H91 | C9 | C10 | H10 | 179.6° | 60.0° |
| H91 | C9 | S8 | O13 | 75.5° | 173.9° |
| H91 | C9 | S8 | O14 | 166.1° | 53.9° |
| H92 | C9 | C10 | C12 | 61.1° | 60.0° |
| H92 | C9 | C10 | O11 | 177.0° | 60.0° |
| H92 | C9 | C10 | H10 | 59.8° | 179.9° |
| H92 | C9 | S8 | O13 | 44.2° | 53.9° |
| H92 | C9 | S8 | O14 | 74.1° | 173.9° |
| C12 | C10 | O11 | H10 | 120.8° | 119.9° |
| C10 | C12 | N15 | O16 | 179.1° | 180.0° |
| C12 | C10 | O11 | C19 | 69.7° | 90.0° |
| C10 | C12 | N15 | C17 | 179.2° | 180.0° |
| C10 | C12 | N15 | HN15 | 0.8° | 0.0° |
| O11 | C10 | C12 | N15 | 124.9° | 175.0° |
| O11 | C10 | C12 | O16 | 54.2° | 5.1° |
| C10 | O11 | C19 | N20 | 171.1° | 180.0° |
| C10 | O11 | C19 | O21 | 9.5° | 0.1° |
| H10 | C10 | C12 | N15 | 7.6° | 55.0° |
| H10 | C10 | C12 | O16 | 171.6° | 125.0° |
| H10 | C10 | O11 | C19 | 51.1° | 29.9° |
| C12 | N15 | C17 | HN15 | 180.0° | 180.0° |
| C12 | N15 | C17 | C18 | 87.1° | 180.0° |
| C12 | N15 | C17 | H171 | 32.7° | 60.0° |
| C12 | N15 | C17 | H172 | 152.9° | 60.0° |
| O16 | C12 | N15 | C17 | 0.1° | 0.0° |
| O16 | C12 | N15 | HN15 | 179.9° | 180.0° |
| O11 | C19 | N20 | O21 | 179.3° | 179.9° |
| O11 | C19 | N20 | C22 | 176.4° | 180.0° |
| O11 | C19 | N20 | C26 | 4.2° | 0.2° |
| N15 | C17 | C18 | H171 | 119.8° | 120.0° |
| N15 | C17 | C18 | H172 | 120.0° | 120.0° |
| N15 | C17 | H171 | H172 | 119.8° | 120.0° |
| N15 | C17 | C18 | N31 | 26.3° | 70.4° |
| HN15 | N15 | C17 | C18 | 92.9° | 0.0° |
| HN15 | N15 | C17 | H171 | 147.3° | 120.0° |
| HN15 | N15 | C17 | H172 | 27.1° | 120.0° |
| C18 | C17 | H171 | H172 | 119.9° | 120.0° |
| H171 | C17 | C18 | N31 | 93.5° | 169.6° |
| H172 | C17 | C18 | N31 | 146.3° | 49.6° |
| C19 | N20 | C22 | C26 | 179.5° | 179.8° |
| C19 | N20 | C22 | C23 | 139.4° | 132.9° |
| C19 | N20 | C22 | H221 | 20.9° | 107.4° |
| C19 | N20 | C22 | H222 | 100.7° | 13.3° |
| C19 | N20 | C26 | C25 | 135.7° | 133.0° |
| C19 | N20 | C26 | H261 | 105.2° | 13.1° |
| C19 | N20 | C26 | H262 | 15.7° | 107.4° |
| O21 | C19 | N20 | C22 | 4.3° | 0.1° |
| O21 | C19 | N20 | C26 | 175.1° | 179.7° |
| N20 | C22 | C23 | H221 | 118.4° | 119.6° |
| N20 | C22 | C23 | H222 | 120.0° | 119.7° |
| N20 | C22 | H221 | H222 | 119.0° | 120.7° |
| N20 | C22 | C23 | O24 | 47.0° | 55.8° |
| N20 | C22 | C23 | H231 | 71.7° | 175.8° |
| N20 | C22 | C23 | H232 | 167.0° | 64.2° |
| C22 | N20 | C26 | C25 | 44.9° | 46.7° |
| C22 | N20 | C26 | H261 | 74.3° | 166.6° |
| C22 | N20 | C26 | H262 | 164.8° | 72.8° |
| C26 | N20 | C22 | C23 | 41.2° | 46.8° |
| C26 | N20 | C22 | H221 | 159.6° | 72.8° |
| C26 | N20 | C22 | H222 | 78.8° | 166.5° |
| N20 | C26 | C25 | O24 | 55.3° | 55.6° |
| N20 | C26 | C25 | H261 | 119.1° | 120.0° |
| N20 | C26 | C25 | H262 | 120.0° | 119.3° |
| N20 | C26 | C25 | H251 | 64.0° | 175.7° |
| N20 | C26 | C25 | H252 | 175.3° | 64.5° |
| N20 | C26 | H261 | H262 | 119.5° | 120.3° |
| C23 | C22 | H221 | H222 | 119.0° | 120.6° |
| C22 | C23 | O24 | H231 | 118.8° | 120.0° |
| C22 | C23 | O24 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H232 | 119.2° | 120.0° |
| C22 | C23 | O24 | C25 | 58.2° | 68.7° |
| H221 | C22 | C23 | O24 | 165.5° | 63.8° |
| H221 | C22 | C23 | H231 | 46.7° | 56.2° |
| H221 | C22 | C23 | H232 | 74.5° | 176.2° |
| H222 | C22 | C23 | O24 | 72.9° | 175.5° |
| H222 | C22 | C23 | H231 | 168.3° | 64.5° |
| H222 | C22 | C23 | H232 | 47.0° | 55.5° |
| O24 | C23 | H231 | H232 | 119.2° | 119.9° |
| C23 | O24 | C25 | C26 | 62.5° | 68.6° |
| C23 | O24 | C25 | H251 | 56.8° | 171.2° |
| C23 | O24 | C25 | H252 | 177.5° | 51.3° |
| H231 | C23 | O24 | C25 | 60.6° | 171.2° |
| H232 | C23 | O24 | C25 | 178.2° | 51.3° |
| O24 | C25 | C26 | H251 | 119.3° | 120.2° |
| O24 | C25 | C26 | H252 | 120.0° | 120.1° |
| O24 | C25 | H251 | H252 | 119.5° | 120.0° |
| O24 | C25 | C26 | H261 | 63.9° | 175.5° |
| O24 | C25 | C26 | H262 | 175.3° | 63.7° |
| C26 | C25 | H251 | H252 | 119.6° | 119.7° |
| C25 | C26 | H261 | H262 | 119.4° | 120.7° |
| H251 | C25 | C26 | H261 | 176.8° | 64.3° |
| H251 | C25 | C26 | H262 | 56.0° | 56.4° |
| H252 | C25 | C26 | H261 | 56.1° | 55.5° |
| H252 | C25 | C26 | H262 | 64.7° | 176.2° |
| O27 | C28 | F29 | F30 | 117.4° | 120.0° |
| O27 | C28 | F29 | H28 | 120.7° | 120.0° |
| O27 | C28 | F30 | H28 | 120.6° | 120.0° |
| F29 | C28 | F30 | H28 | 121.4° | 120.1° |
