M37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C11 | sing | 1.40Å | 1.31Å | |
| N1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| S1 | C21 | sing | 1.76Å | 1.79Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| O3 | C8 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| F4 | C44 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.48Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.53Å | |
| N5 | C8 | sing | 1.35Å | 1.37Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O5 | S1 | doub | 1.42Å | 1.44Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N5 | sing | 1.40Å | 1.37Å | |
| C7 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C8 | C13 | sing | 1.47Å | 1.40Å | |
| C9 | N3 | sing | 1.47Å | 1.48Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | N6 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | F2 | sing | 1.40Å | 1.31Å | |
| C11 | F3 | sing | 1.40Å | 1.33Å | |
| C12 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C44 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | sing | 1.39Å | 1.46Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.47Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.51Å | Aromatic |
| C18 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | C17 | doub | 1.39Å | 1.46Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C15 | doub | 1.38Å | 1.46Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C21 | sing | 1.38Å | 1.47Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C44 | C7 | doub | 1.39Å | 1.46Å | Aromatic |
| N3 | H181 | sing | 1.01Å | 1.00Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H1 | 120.9° | 119.9° |
| C6 | C1 | C2 | 118.2° | 120.1° |
| C1 | C6 | C5 | 119.1° | 120.1° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| H1 | C1 | C2 | 120.9° | 119.9° |
| F1 | C11 | C10 | 107.3° | 109.4° |
| F1 | C11 | F2 | 110.3° | 109.5° |
| F1 | C11 | F3 | 111.5° | 109.5° |
| C4 | N1 | N6 | 119.8° | 126.1° |
| N1 | C4 | C3 | 119.6° | 120.1° |
| N1 | C4 | C5 | 121.0° | 120.1° |
| C4 | N1 | C13 | 131.3° | 126.2° |
| N1 | N6 | C10 | 109.3° | 108.8° |
| N6 | N1 | C13 | 108.7° | 107.7° |
| C21 | S1 | O4 | 107.2° | 106.4° |
| C21 | S1 | N2 | 106.9° | 107.2° |
| C21 | S1 | O5 | 109.6° | 106.4° |
| S1 | C21 | C17 | 122.7° | 120.1° |
| S1 | C21 | C24 | 114.8° | 120.0° |
| O4 | S1 | N2 | 107.3° | 106.4° |
| O4 | S1 | O5 | 119.1° | 123.1° |
| C1 | C2 | H2 | 118.1° | 120.0° |
| C1 | C2 | C3 | 123.8° | 120.1° |
| H2 | C2 | C3 | 118.1° | 120.0° |
| S1 | N2 | HN2 | 109.5° | 120.0° |
| S1 | N2 | HN2A | 109.4° | 120.0° |
| N2 | S1 | O5 | 106.1° | 106.4° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| C2 | C3 | C4 | 117.7° | 120.0° |
| C2 | C3 | H3 | 121.2° | 120.0° |
| C4 | C3 | H3 | 121.2° | 120.1° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| HN3 | N3 | C9 | 109.5° | 111.0° |
| HN3 | N3 | H181 | 109.4° | 111.0° |
| O3 | C8 | N5 | 122.6° | 120.0° |
| O3 | C8 | C13 | 118.4° | 120.0° |
| C4 | C5 | C6 | 121.9° | 119.9° |
| C4 | C5 | C9 | 118.3° | 120.0° |
| F4 | C44 | C14 | 118.3° | 120.0° |
| F4 | C44 | C7 | 118.8° | 120.0° |
| C6 | C5 | C9 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C5 | C9 | N3 | 118.0° | 109.5° |
| C5 | C9 | H9 | 106.7° | 109.5° |
| C5 | C9 | H19 | 106.7° | 109.5° |
| C8 | N5 | HN5 | 118.8° | 120.0° |
| C8 | N5 | C7 | 122.3° | 120.0° |
| N5 | C8 | C13 | 119.0° | 120.0° |
| HN5 | N5 | C7 | 118.9° | 120.0° |
| N5 | C7 | C22 | 117.7° | 120.0° |
| N5 | C7 | C44 | 122.6° | 120.0° |
| C7 | C22 | C18 | 117.7° | 120.1° |
| C7 | C22 | H22 | 121.2° | 120.0° |
| C22 | C7 | C44 | 119.6° | 120.1° |
| C8 | C13 | N1 | 127.8° | 126.5° |
| C8 | C13 | C12 | 123.8° | 126.5° |
| N3 | C9 | H9 | 106.7° | 109.5° |
| C9 | N3 | H181 | 109.5° | 111.0° |
| N3 | C9 | H19 | 106.8° | 109.4° |
| H9 | C9 | H19 | 112.1° | 109.5° |
| N6 | C10 | C11 | 124.9° | 125.6° |
| N6 | C10 | C12 | 109.3° | 108.8° |
| C10 | C11 | F2 | 110.9° | 109.4° |
| C10 | C11 | F3 | 108.4° | 109.5° |
| C11 | C10 | C12 | 125.7° | 125.6° |
| F2 | C11 | F3 | 108.5° | 109.5° |
| C10 | C12 | H12 | 127.9° | 126.1° |
| C10 | C12 | C13 | 104.2° | 107.7° |
| H12 | C12 | C13 | 127.9° | 126.1° |
| N1 | C13 | C12 | 108.4° | 107.0° |
| C16 | C14 | C44 | 117.2° | 120.0° |
| C16 | C14 | H14 | 121.4° | 120.0° |
| C14 | C16 | C18 | 120.2° | 119.9° |
| C14 | C16 | C17 | 117.7° | 120.1° |
| C44 | C14 | H14 | 121.4° | 120.0° |
| C14 | C44 | C7 | 122.9° | 120.0° |
| H15 | C15 | C17 | 120.1° | 120.0° |
| H15 | C15 | C23 | 120.1° | 120.0° |
| C18 | C16 | C17 | 122.1° | 120.0° |
| C16 | C18 | C22 | 122.3° | 120.0° |
| C16 | C18 | H18 | 118.9° | 120.0° |
| C15 | C17 | C16 | 118.7° | 120.1° |
| C15 | C17 | C21 | 117.2° | 119.7° |
| C17 | C15 | C23 | 119.8° | 119.9° |
| C16 | C17 | C21 | 124.0° | 120.1° |
| C22 | C18 | H18 | 118.8° | 120.0° |
| C18 | C22 | H22 | 121.2° | 119.9° |
| C17 | C21 | C24 | 122.5° | 119.9° |
| C15 | C23 | H23 | 118.7° | 119.9° |
| C15 | C23 | C26 | 122.8° | 120.1° |
| H23 | C23 | C26 | 118.6° | 120.0° |
| C21 | C24 | C26 | 119.9° | 120.1° |
| C21 | C24 | H24 | 120.1° | 119.9° |
| C26 | C24 | H24 | 120.1° | 119.9° |
| C24 | C26 | C23 | 117.9° | 120.3° |
| C24 | C26 | H26 | 121.0° | 119.9° |
| C23 | C26 | H26 | 121.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H1 | C2 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C9 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H1 | C1 | C2 | C3 | 179.9° | 179.8° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.1° | 0.1° |
| F1 | C11 | C10 | N6 | 129.8° | 5.0° |
| F1 | C11 | C10 | F2 | 120.5° | 120.0° |
| F1 | C11 | C10 | F3 | 120.5° | 120.0° |
| F1 | C11 | F2 | F3 | 122.4° | 120.1° |
| F1 | C11 | C10 | C12 | 52.7° | 175.0° |
| C4 | N1 | N6 | C13 | 175.7° | 179.7° |
| N1 | C4 | C3 | C2 | 179.0° | 180.0° |
| N1 | C4 | C3 | C5 | 178.7° | 180.0° |
| N1 | C4 | C3 | H3 | 1.0° | 0.0° |
| N1 | C4 | C5 | C6 | 179.2° | 180.0° |
| N1 | C4 | C5 | C9 | 1.8° | 0.0° |
| C4 | N1 | C13 | C8 | 5.2° | 0.0° |
| C4 | N1 | N6 | C10 | 175.4° | 180.0° |
| C4 | N1 | C13 | C12 | 175.2° | 179.8° |
| N6 | N1 | C4 | C3 | 93.5° | 109.2° |
| N6 | N1 | C4 | C5 | 85.2° | 70.8° |
| N6 | N1 | C13 | C8 | 179.8° | 179.8° |
| N1 | N6 | C10 | C11 | 177.2° | 179.9° |
| N1 | N6 | C10 | C12 | 0.7° | 0.0° |
| N6 | N1 | C13 | C12 | 0.2° | 0.4° |
| C21 | S1 | O4 | N2 | 114.5° | 114.1° |
| C21 | S1 | O4 | O5 | 125.1° | 122.9° |
| C21 | S1 | N2 | O5 | 116.9° | 113.5° |
| C21 | S1 | N2 | HN2 | 180.0° | 0.1° |
| C21 | S1 | N2 | HN2A | 60.0° | 180.0° |
| S1 | C21 | C17 | C15 | 179.2° | 180.0° |
| S1 | C21 | C17 | C16 | 3.0° | 0.0° |
| S1 | C21 | C17 | C24 | 179.4° | 179.9° |
| S1 | C21 | C24 | C26 | 179.2° | 179.8° |
| S1 | C21 | C24 | H24 | 0.8° | 0.0° |
| O4 | S1 | N2 | O5 | 128.3° | 132.9° |
| O4 | S1 | N2 | HN2 | 65.2° | 113.5° |
| O4 | S1 | N2 | HN2A | 54.8° | 66.4° |
| O4 | S1 | C21 | C17 | 48.6° | 174.5° |
| O4 | S1 | C21 | C24 | 130.9° | 5.4° |
| C1 | C2 | H2 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| S1 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| N2 | S1 | C21 | C17 | 66.3° | 60.9° |
| N2 | S1 | C21 | C24 | 114.2° | 119.0° |
| HN2 | N2 | S1 | O5 | 63.1° | 113.6° |
| HN2A | N2 | S1 | O5 | 176.9° | 66.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C9 | 179.5° | 180.0° |
| C3 | C4 | N1 | C13 | 92.0° | 71.1° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| HN3 | N3 | C9 | C5 | 180.0° | 180.0° |
| HN3 | N3 | C9 | H181 | 120.0° | 123.9° |
| HN3 | N3 | C9 | H9 | 60.0° | 59.9° |
| HN3 | N3 | C9 | H19 | 60.0° | 60.0° |
| O3 | C8 | N5 | C13 | 179.9° | 180.0° |
| O3 | C8 | N5 | HN5 | 179.9° | 179.3° |
| O3 | C8 | N5 | C7 | 0.1° | 0.6° |
| O3 | C8 | C13 | N1 | 4.3° | 175.8° |
| O3 | C8 | C13 | C12 | 175.2° | 3.9° |
| C4 | C5 | C6 | C9 | 178.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C4 | C5 | C9 | N3 | 162.3° | 80.0° |
| C4 | C5 | C9 | H9 | 42.3° | 40.0° |
| C5 | C4 | N1 | C13 | 89.4° | 108.8° |
| C4 | C5 | C9 | H19 | 77.7° | 160.0° |
| F4 | C44 | C7 | N5 | 0.7° | 0.0° |
| F4 | C44 | C7 | C22 | 179.3° | 179.7° |
| F4 | C44 | C14 | C16 | 178.9° | 180.0° |
| F4 | C44 | C14 | C7 | 178.7° | 180.0° |
| F4 | C44 | C14 | H14 | 1.1° | 0.3° |
| C6 | C5 | C9 | N3 | 18.7° | 100.0° |
| C6 | C5 | C9 | H9 | 138.7° | 139.9° |
| C6 | C5 | C9 | H19 | 101.3° | 20.0° |
| C9 | C5 | C6 | H6 | 0.6° | 0.3° |
| C5 | C9 | N3 | H9 | 120.0° | 120.0° |
| C5 | C9 | N3 | H19 | 120.0° | 120.0° |
| C5 | C9 | H9 | H19 | 116.5° | 120.0° |
| C5 | C9 | N3 | H181 | 60.0° | 56.1° |
| C8 | N5 | HN5 | C7 | 180.0° | 180.0° |
| C8 | N5 | C7 | C22 | 123.8° | 19.8° |
| N5 | C8 | C13 | N1 | 175.6° | 4.1° |
| N5 | C8 | C13 | C12 | 4.8° | 176.1° |
| C8 | N5 | C7 | C44 | 54.8° | 160.0° |
| HN5 | N5 | C7 | C22 | 56.2° | 160.2° |
| HN5 | N5 | C8 | C13 | 0.0° | 0.7° |
| HN5 | N5 | C7 | C44 | 125.2° | 20.1° |
| O5 | S1 | C21 | C17 | 179.2° | 52.6° |
| O5 | S1 | C21 | C24 | 0.3° | 127.5° |
| N5 | C7 | C22 | C44 | 178.6° | 179.7° |
| C7 | N5 | C8 | C13 | 180.0° | 179.4° |
| N5 | C7 | C44 | C14 | 178.0° | 180.0° |
| N5 | C7 | C22 | C18 | 178.1° | 180.0° |
| N5 | C7 | C22 | H22 | 1.9° | 0.0° |
| C22 | C7 | C44 | C14 | 0.6° | 0.2° |
| C7 | C22 | C18 | C16 | 0.2° | 0.0° |
| C7 | C22 | C18 | H22 | 180.0° | 180.0° |
| C7 | C22 | C18 | H18 | 179.8° | 179.7° |
| C8 | C13 | C12 | C10 | 179.8° | 179.8° |
| C8 | C13 | C12 | H12 | 0.2° | 0.1° |
| C8 | C13 | N1 | C12 | 179.6° | 179.8° |
| N3 | C9 | H9 | H19 | 116.5° | 120.0° |
| H9 | C9 | N3 | H181 | 180.0° | 63.9° |
| N6 | C10 | C11 | C12 | 177.5° | 180.0° |
| N6 | C10 | C11 | F2 | 109.7° | 115.0° |
| N6 | C10 | C11 | F3 | 9.3° | 125.0° |
| N6 | C10 | C12 | H12 | 179.2° | 180.0° |
| C10 | N6 | N1 | C13 | 0.3° | 0.3° |
| N6 | C10 | C12 | C13 | 0.8° | 0.3° |
| C10 | C11 | F2 | F3 | 118.9° | 120.0° |
| C11 | C10 | C12 | H12 | 3.0° | 0.0° |
| C11 | C10 | C12 | C13 | 177.1° | 179.7° |
| F2 | C11 | C10 | C12 | 67.8° | 65.0° |
| F3 | C11 | C10 | C12 | 173.1° | 55.0° |
| C10 | C12 | H12 | C13 | 180.0° | 179.6° |
| C10 | C12 | C13 | N1 | 0.6° | 0.4° |
| H12 | C12 | C13 | N1 | 179.4° | 179.9° |
| C16 | C14 | C44 | H14 | 180.0° | 179.7° |
| C14 | C16 | C18 | C17 | 178.5° | 179.7° |
| C14 | C16 | C17 | C15 | 100.8° | 66.8° |
| C14 | C16 | C18 | C22 | 0.1° | 0.2° |
| C14 | C16 | C18 | H18 | 179.8° | 180.0° |
| C14 | C16 | C17 | C21 | 76.9° | 113.2° |
| C16 | C14 | C44 | C7 | 0.2° | 0.0° |
| C44 | C14 | C16 | C18 | 0.1° | 0.3° |
| C44 | C14 | C16 | C17 | 178.7° | 180.0° |
| H14 | C14 | C16 | C18 | 179.9° | 180.0° |
| H14 | C14 | C16 | C17 | 1.3° | 0.2° |
| H14 | C14 | C44 | C7 | 179.7° | 179.8° |
| H15 | C15 | C17 | C23 | 180.0° | 179.7° |
| H15 | C15 | C17 | C16 | 2.4° | 0.0° |
| H15 | C15 | C17 | C21 | 179.6° | 180.0° |
| H15 | C15 | C23 | H23 | 0.5° | 0.0° |
| H15 | C15 | C23 | C26 | 179.5° | 180.0° |
| C18 | C16 | C17 | C15 | 80.6° | 112.9° |
| C16 | C18 | C22 | H18 | 180.0° | 179.7° |
| C18 | C16 | C17 | C21 | 101.6° | 67.1° |
| C16 | C18 | C22 | H22 | 179.8° | 180.0° |
| C15 | C17 | C16 | C21 | 177.8° | 180.0° |
| C17 | C15 | C23 | H23 | 179.6° | 179.7° |
| C15 | C17 | C21 | C24 | 0.3° | 0.0° |
| C17 | C15 | C23 | C26 | 0.5° | 0.3° |
| C17 | C16 | C18 | C22 | 178.7° | 180.0° |
| C17 | C16 | C18 | H18 | 1.3° | 0.3° |
| C16 | C17 | C15 | C23 | 177.6° | 179.7° |
| C16 | C17 | C21 | C24 | 177.5° | 180.0° |
| C18 | C22 | C7 | C44 | 0.5° | 0.2° |
| H18 | C18 | C22 | H22 | 0.2° | 0.3° |
| C21 | C17 | C15 | C23 | 0.4° | 0.3° |
| C17 | C21 | C24 | C26 | 0.3° | 0.3° |
| C17 | C21 | C24 | H24 | 179.7° | 180.0° |
| H22 | C22 | C7 | C44 | 179.5° | 179.8° |
| C15 | C23 | H23 | C26 | 180.0° | 180.0° |
| C15 | C23 | C26 | C24 | 0.5° | 0.0° |
| C15 | C23 | C26 | H26 | 179.6° | 179.7° |
| H23 | C23 | C26 | C24 | 179.6° | 180.0° |
| H23 | C23 | C26 | H26 | 0.4° | 0.3° |
| C21 | C24 | C26 | H24 | 180.0° | 179.7° |
| C21 | C24 | C26 | C23 | 0.3° | 0.3° |
| C21 | C24 | C26 | H26 | 179.7° | 180.0° |
| C24 | C26 | C23 | H26 | 180.0° | 179.7° |
| H24 | C24 | C26 | C23 | 179.6° | 180.0° |
| H24 | C24 | C26 | H26 | 0.3° | 0.3° |
| H181 | N3 | C9 | H19 | 60.0° | 176.1° |
