M35
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | F1 | sing | 1.40Å | 1.31Å | |
| N6 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | S1 | sing | 1.81Å | 1.80Å | |
| O5 | S1 | doub | 1.42Å | 1.43Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C21 | sing | 1.76Å | 1.79Å | |
| C3 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| F2 | C11 | sing | 1.40Å | 1.33Å | |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| F3 | C11 | sing | 1.40Å | 1.30Å | |
| C20 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N3 | HN3A | sing | 1.01Å | 1.00Å | |
| C8 | O3 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.39Å | 1.46Å | Aromatic |
| F4 | C44 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | C7 | sing | 1.40Å | 1.39Å | |
| N5 | C8 | sing | 1.35Å | 1.36Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | C20 | sing | 1.51Å | 1.51Å | |
| C10 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
| C44 | C7 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C13 | C8 | sing | 1.47Å | 1.41Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C44 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | C15 | doub | 1.39Å | 1.47Å | Aromatic |
| C15 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.52Å | Aromatic |
| C21 | C17 | sing | 1.39Å | 1.47Å | Aromatic |
| C22 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C24 | doub | 1.38Å | 1.47Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | C23 | doub | 1.38Å | 1.46Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.0° | 120.1° |
| C2 | C1 | H1 | 121.0° | 119.9° |
| C1 | C2 | C3 | 119.3° | 120.1° |
| C1 | C2 | H2 | 120.3° | 119.9° |
| C6 | C1 | H1 | 121.0° | 120.0° |
| C1 | C6 | C5 | 122.7° | 120.1° |
| C1 | C6 | C20 | 119.2° | 120.0° |
| F1 | C11 | F2 | 109.7° | 109.5° |
| F1 | C11 | F3 | 109.9° | 109.5° |
| F1 | C11 | C10 | 108.0° | 109.5° |
| N6 | N1 | C13 | 108.6° | 107.6° |
| N6 | N1 | C4 | 121.2° | 126.2° |
| N1 | N6 | C10 | 110.1° | 108.8° |
| C13 | N1 | C4 | 129.6° | 126.2° |
| N1 | C13 | C8 | 127.9° | 126.5° |
| N1 | C13 | C12 | 107.3° | 107.0° |
| N1 | C4 | C3 | 123.2° | 120.1° |
| N1 | C4 | C5 | 118.5° | 120.0° |
| C9 | S1 | O5 | 109.4° | 110.5° |
| C9 | S1 | O4 | 111.6° | 110.6° |
| C9 | S1 | C21 | 101.1° | 104.5° |
| S1 | C9 | H9 | 109.5° | 109.5° |
| S1 | C9 | H9A | 109.5° | 109.5° |
| S1 | C9 | H9B | 109.5° | 109.4° |
| O5 | S1 | O4 | 116.7° | 121.0° |
| O5 | S1 | C21 | 107.6° | 104.3° |
| O4 | S1 | C21 | 109.4° | 104.3° |
| S1 | C21 | C17 | 123.5° | 120.1° |
| S1 | C21 | C24 | 113.6° | 120.1° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | 122.4° | 119.9° |
| C2 | C3 | H3 | 118.8° | 120.0° |
| F2 | C11 | F3 | 108.7° | 109.5° |
| F2 | C11 | C10 | 111.0° | 109.4° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C3 | C4 | C5 | 118.3° | 119.9° |
| F3 | C11 | C10 | 109.6° | 109.5° |
| C20 | N3 | HN3 | 109.5° | 111.0° |
| C20 | N3 | HN3A | 109.4° | 111.0° |
| N3 | C20 | C6 | 113.1° | 109.4° |
| N3 | C20 | H20 | 108.3° | 109.5° |
| N3 | C20 | H20A | 108.3° | 109.5° |
| HN3 | N3 | HN3A | 109.5° | 111.0° |
| O3 | C8 | N5 | 120.5° | 120.0° |
| O3 | C8 | C13 | 118.6° | 120.0° |
| C4 | C5 | C6 | 119.2° | 119.9° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| F4 | C44 | C7 | 118.1° | 120.0° |
| F4 | C44 | C14 | 118.9° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C5 | C6 | C20 | 118.1° | 119.9° |
| C7 | N5 | C8 | 123.7° | 120.0° |
| C7 | N5 | HN5 | 118.1° | 120.0° |
| N5 | C7 | C44 | 122.5° | 120.0° |
| N5 | C7 | C22 | 118.1° | 120.0° |
| C8 | N5 | HN5 | 118.2° | 120.0° |
| N5 | C8 | C13 | 120.9° | 120.0° |
| C6 | C20 | H20 | 108.3° | 109.4° |
| C6 | C20 | H20A | 108.3° | 109.5° |
| N6 | C10 | C11 | 125.9° | 125.6° |
| N6 | C10 | C12 | 108.1° | 108.8° |
| C44 | C7 | C22 | 119.3° | 120.1° |
| C7 | C44 | C14 | 123.0° | 120.0° |
| C7 | C22 | C18 | 117.7° | 120.1° |
| C7 | C22 | H22 | 121.1° | 120.0° |
| C8 | C13 | C12 | 124.9° | 126.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C11 | C10 | C12 | 125.9° | 125.6° |
| C10 | C12 | C13 | 105.9° | 107.7° |
| C10 | C12 | H12 | 127.1° | 126.1° |
| C13 | C12 | H12 | 127.1° | 126.2° |
| C44 | C14 | C16 | 117.8° | 119.9° |
| C44 | C14 | H14 | 121.1° | 120.0° |
| C16 | C14 | H14 | 121.1° | 120.1° |
| C14 | C16 | C18 | 118.9° | 119.9° |
| C14 | C16 | C17 | 120.9° | 120.0° |
| C17 | C15 | C23 | 120.1° | 119.9° |
| C17 | C15 | H15 | 119.9° | 120.1° |
| C15 | C17 | C16 | 120.2° | 120.1° |
| C15 | C17 | C21 | 116.3° | 119.8° |
| C23 | C15 | H15 | 120.0° | 120.0° |
| C15 | C23 | C26 | 123.4° | 120.1° |
| C15 | C23 | H23 | 118.3° | 120.0° |
| C18 | C16 | C17 | 120.1° | 120.1° |
| C16 | C18 | C22 | 123.2° | 120.0° |
| C16 | C18 | H18 | 118.4° | 120.0° |
| C16 | C17 | C21 | 123.5° | 120.1° |
| C17 | C21 | C24 | 122.8° | 119.8° |
| C22 | C18 | H18 | 118.4° | 120.0° |
| C18 | C22 | H22 | 121.1° | 119.9° |
| H20 | C20 | H20A | 110.6° | 109.5° |
| C21 | C24 | C26 | 120.4° | 120.1° |
| C21 | C24 | H24 | 119.8° | 119.9° |
| C26 | C23 | H23 | 118.3° | 119.9° |
| C23 | C26 | C24 | 117.0° | 120.2° |
| C23 | C26 | H26 | 121.5° | 119.9° |
| C26 | C24 | H24 | 119.8° | 120.0° |
| C24 | C26 | H26 | 121.5° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | C20 | 179.5° | 179.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C6 | C20 | N3 | 122.9° | 90.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C20 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | C20 | H20 | 2.9° | 30.0° |
| C1 | C6 | C20 | H20A | 117.1° | 150.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.7° |
| H1 | C1 | C2 | H2 | 0.3° | 0.4° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | C20 | 0.5° | 0.0° |
| F1 | C11 | F2 | F3 | 120.1° | 120.0° |
| F1 | C11 | F2 | C10 | 119.3° | 120.0° |
| F1 | C11 | F3 | C10 | 118.6° | 120.0° |
| F1 | C11 | C10 | N6 | 104.7° | 125.0° |
| F1 | C11 | C10 | C12 | 70.7° | 55.1° |
| N6 | N1 | C13 | C4 | 171.9° | 179.7° |
| N6 | N1 | C4 | C3 | 83.4° | 131.3° |
| N6 | N1 | C4 | C5 | 95.8° | 48.8° |
| N6 | N1 | C13 | C8 | 180.0° | 179.9° |
| N1 | N6 | C10 | C11 | 175.3° | 180.0° |
| N1 | N6 | C10 | C12 | 0.8° | 0.0° |
| N6 | N1 | C13 | C12 | 0.6° | 0.4° |
| C13 | N1 | C4 | C3 | 105.6° | 48.4° |
| N1 | C13 | C8 | O3 | 0.3° | 5.8° |
| C13 | N1 | C4 | C5 | 75.2° | 131.6° |
| N1 | C13 | C8 | N5 | 179.7° | 174.3° |
| C13 | N1 | N6 | C10 | 0.9° | 0.2° |
| N1 | C13 | C8 | C12 | 179.3° | 179.6° |
| N1 | C13 | C12 | C10 | 0.1° | 0.4° |
| N1 | C13 | C12 | H12 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 178.2° | 180.0° |
| N1 | C4 | C3 | C5 | 179.2° | 180.0° |
| N1 | C4 | C3 | H3 | 1.8° | 0.1° |
| N1 | C4 | C5 | C6 | 178.3° | 180.0° |
| N1 | C4 | C5 | H5 | 1.7° | 0.0° |
| C4 | N1 | N6 | C10 | 171.8° | 179.9° |
| C4 | N1 | C13 | C8 | 8.1° | 0.3° |
| C4 | N1 | C13 | C12 | 171.3° | 179.9° |
| C9 | S1 | O5 | O4 | 127.8° | 131.5° |
| C9 | S1 | O5 | C21 | 108.9° | 111.7° |
| C9 | S1 | O4 | C21 | 111.0° | 111.8° |
| S1 | C9 | H9 | H9A | 120.0° | 120.0° |
| S1 | C9 | H9 | H9B | 120.0° | 119.9° |
| S1 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | S1 | C21 | C17 | 78.3° | 66.3° |
| C9 | S1 | C21 | C24 | 97.7° | 113.7° |
| O5 | S1 | O4 | C21 | 122.3° | 116.7° |
| O5 | S1 | C9 | H9 | 180.0° | 51.7° |
| O5 | S1 | C9 | H9A | 60.0° | 68.4° |
| O5 | S1 | C9 | H9B | 60.0° | 171.6° |
| O5 | S1 | C21 | C17 | 167.2° | 49.7° |
| O5 | S1 | C21 | C24 | 16.9° | 130.3° |
| O4 | S1 | C9 | H9 | 49.4° | 171.6° |
| O4 | S1 | C9 | H9A | 169.4° | 68.3° |
| O4 | S1 | C9 | H9B | 70.6° | 51.7° |
| O4 | S1 | C21 | C17 | 39.5° | 177.6° |
| O4 | S1 | C21 | C24 | 144.5° | 2.4° |
| C21 | S1 | C9 | H9 | 66.8° | 59.9° |
| C21 | S1 | C9 | H9A | 53.2° | 180.0° |
| C21 | S1 | C9 | H9B | 173.3° | 60.0° |
| S1 | C21 | C17 | C15 | 173.2° | 180.0° |
| S1 | C21 | C17 | C16 | 8.6° | 0.0° |
| S1 | C21 | C17 | C24 | 175.5° | 180.0° |
| S1 | C21 | C24 | C26 | 175.3° | 179.7° |
| S1 | C21 | C24 | H24 | 4.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| F2 | C11 | F3 | C10 | 121.5° | 120.0° |
| F2 | C11 | C10 | N6 | 15.5° | 5.0° |
| F2 | C11 | C10 | C12 | 169.1° | 175.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| H3 | C3 | C4 | C5 | 179.0° | 179.9° |
| F3 | C11 | C10 | N6 | 135.6° | 115.0° |
| F3 | C11 | C10 | C12 | 49.0° | 65.0° |
| C20 | N3 | HN3 | HN3A | 120.0° | 124.0° |
| N3 | C20 | C6 | C5 | 57.2° | 90.3° |
| N3 | C20 | C6 | H20 | 120.0° | 120.0° |
| N3 | C20 | C6 | H20A | 120.0° | 120.0° |
| N3 | C20 | H20 | H20A | 118.5° | 120.1° |
| HN3 | N3 | C20 | C6 | 180.0° | 56.1° |
| HN3 | N3 | C20 | H20 | 60.0° | 176.0° |
| HN3 | N3 | C20 | H20A | 60.0° | 63.9° |
| HN3A | N3 | C20 | C6 | 60.0° | 180.0° |
| HN3A | N3 | C20 | H20 | 60.0° | 60.1° |
| HN3A | N3 | C20 | H20A | 180.0° | 60.0° |
| O3 | C8 | N5 | C7 | 0.1° | 2.4° |
| O3 | C8 | N5 | C13 | 180.0° | 179.9° |
| O3 | C8 | N5 | HN5 | 179.9° | 177.6° |
| O3 | C8 | C13 | C12 | 179.6° | 173.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C20 | 179.9° | 179.7° |
| F4 | C44 | C7 | N5 | 3.5° | 0.0° |
| F4 | C44 | C7 | C14 | 179.9° | 180.0° |
| F4 | C44 | C7 | C22 | 178.2° | 179.8° |
| F4 | C44 | C14 | C16 | 179.4° | 180.0° |
| F4 | C44 | C14 | H14 | 0.6° | 0.2° |
| C5 | C6 | C20 | H20 | 177.2° | 149.7° |
| C5 | C6 | C20 | H20A | 62.8° | 29.7° |
| H5 | C5 | C6 | C20 | 0.1° | 0.2° |
| C7 | N5 | C8 | HN5 | 180.0° | 179.9° |
| N5 | C7 | C44 | C22 | 178.2° | 179.7° |
| C7 | N5 | C8 | C13 | 179.9° | 177.7° |
| N5 | C7 | C44 | C14 | 176.6° | 180.0° |
| N5 | C7 | C22 | C18 | 177.0° | 180.0° |
| N5 | C7 | C22 | H22 | 3.0° | 0.0° |
| C8 | N5 | C7 | C44 | 63.6° | 156.5° |
| C8 | N5 | C7 | C22 | 114.6° | 23.8° |
| N5 | C8 | C13 | C12 | 0.4° | 6.1° |
| HN5 | N5 | C7 | C44 | 116.3° | 23.4° |
| HN5 | N5 | C7 | C22 | 65.4° | 156.3° |
| HN5 | N5 | C8 | C13 | 0.1° | 2.3° |
| C6 | C20 | H20 | H20A | 118.5° | 120.0° |
| N6 | C10 | C11 | C12 | 175.4° | 180.0° |
| N6 | C10 | C12 | C13 | 0.4° | 0.2° |
| N6 | C10 | C12 | H12 | 179.6° | 180.0° |
| C7 | C44 | C14 | C16 | 0.5° | 0.0° |
| C7 | C44 | C14 | H14 | 179.5° | 179.8° |
| C44 | C7 | C22 | C18 | 1.3° | 0.3° |
| C44 | C7 | C22 | H22 | 178.7° | 179.7° |
| C22 | C7 | C44 | C14 | 1.7° | 0.2° |
| C7 | C22 | C18 | C16 | 0.1° | 0.1° |
| C7 | C22 | C18 | H22 | 180.0° | 180.0° |
| C7 | C22 | C18 | H18 | 179.9° | 179.8° |
| C8 | C13 | C12 | C10 | 179.6° | 179.9° |
| C8 | C13 | C12 | H12 | 0.5° | 0.2° |
| H9 | C9 | H9A | H9B | 119.9° | 120.0° |
| C11 | C10 | C12 | C13 | 175.7° | 179.8° |
| C11 | C10 | C12 | H12 | 4.3° | 0.0° |
| C10 | C12 | C13 | H12 | 180.0° | 179.8° |
| C44 | C14 | C16 | H14 | 180.0° | 179.8° |
| C44 | C14 | C16 | C18 | 0.9° | 0.2° |
| C44 | C14 | C16 | C17 | 177.1° | 179.8° |
| C14 | C16 | C17 | C15 | 89.8° | 64.7° |
| C14 | C16 | C18 | C17 | 176.3° | 180.0° |
| C14 | C16 | C17 | C21 | 92.0° | 115.4° |
| C14 | C16 | C18 | C22 | 1.2° | 0.2° |
| C14 | C16 | C18 | H18 | 178.8° | 179.9° |
| H14 | C14 | C16 | C18 | 179.1° | 180.0° |
| H14 | C14 | C16 | C17 | 2.8° | 0.0° |
| C17 | C15 | C23 | H15 | 180.0° | 179.8° |
| C15 | C17 | C16 | C18 | 94.0° | 115.3° |
| C15 | C17 | C16 | C21 | 178.2° | 180.0° |
| C15 | C17 | C21 | C24 | 2.4° | 0.0° |
| C17 | C15 | C23 | C26 | 0.2° | 0.3° |
| C17 | C15 | C23 | H23 | 179.8° | 179.8° |
| C23 | C15 | C17 | C16 | 176.4° | 180.0° |
| C23 | C15 | C17 | C21 | 1.9° | 0.0° |
| C15 | C23 | C26 | H23 | 180.0° | 180.0° |
| C15 | C23 | C26 | C24 | 2.0° | 0.6° |
| C15 | C23 | C26 | H26 | 178.1° | 179.9° |
| H15 | C15 | C17 | C16 | 3.6° | 0.2° |
| H15 | C15 | C17 | C21 | 178.1° | 179.8° |
| H15 | C15 | C23 | C26 | 179.8° | 179.9° |
| H15 | C15 | C23 | H23 | 0.2° | 0.0° |
| C18 | C16 | C17 | C21 | 84.2° | 64.6° |
| C16 | C18 | C22 | H18 | 180.0° | 179.9° |
| C16 | C18 | C22 | H22 | 179.9° | 179.9° |
| C17 | C16 | C18 | C22 | 177.5° | 179.8° |
| C17 | C16 | C18 | H18 | 2.5° | 0.0° |
| C16 | C17 | C21 | C24 | 175.9° | 180.0° |
| C17 | C21 | C24 | C26 | 0.7° | 0.3° |
| C17 | C21 | C24 | H24 | 179.3° | 180.0° |
| H18 | C18 | C22 | H22 | 0.1° | 0.2° |
| C21 | C24 | C26 | C23 | 1.5° | 0.6° |
| C21 | C24 | C26 | H24 | 180.0° | 179.7° |
| C21 | C24 | C26 | H26 | 178.5° | 180.0° |
| C23 | C26 | C24 | H26 | 180.0° | 179.4° |
| C23 | C26 | C24 | H24 | 178.5° | 179.7° |
| H23 | C23 | C26 | C24 | 178.0° | 179.5° |
| H23 | C23 | C26 | H26 | 1.9° | 0.1° |
| H24 | C24 | C26 | H26 | 1.5° | 0.3° |
