M5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C5 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C8 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | F | sing | 1.35Å | 1.35Å | |
| C14 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O | sing | 1.36Å | 1.36Å | |
| C11 | N1 | sing | 1.40Å | 1.40Å | |
| C12 | N1 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.50Å | 1.51Å | |
| N1 | S | sing | 1.67Å | 1.66Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | N2 | sing | 1.34Å | 1.38Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.63Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N | C5 | 121.0° | 111.0° |
| N | C4 | C3 | 111.1° | 109.5° |
| N | C4 | H1 | 109.1° | 109.5° |
| N | C4 | H2 | 109.1° | 109.5° |
| C4 | N | H15 | 106.5° | 111.0° |
| N | C5 | C6 | 105.2° | 109.7° |
| N | C5 | C16 | 112.7° | 109.7° |
| N | C5 | H3 | 110.0° | 109.6° |
| C5 | N | H15 | 106.5° | 111.0° |
| C5 | C6 | C7 | 110.0° | 108.4° |
| C6 | C5 | C16 | 109.9° | 108.4° |
| C6 | C5 | H3 | 109.4° | 109.7° |
| C5 | C6 | H4 | 109.3° | 109.7° |
| C5 | C6 | H5 | 109.3° | 109.7° |
| C6 | C7 | C8 | 111.5° | 110.6° |
| C7 | C6 | H4 | 109.3° | 109.7° |
| C7 | C6 | H5 | 109.3° | 109.7° |
| C6 | C7 | H6 | 109.0° | 109.3° |
| C6 | C7 | H7 | 109.0° | 109.2° |
| C4 | C3 | C1 | 111.5° | 109.5° |
| C3 | C4 | H1 | 109.1° | 109.5° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C3 | H17 | 109.0° | 109.5° |
| C4 | C3 | H18 | 109.0° | 109.5° |
| C | C1 | C3 | 110.0° | 109.5° |
| C | C1 | C2 | 110.2° | 109.5° |
| C | C1 | H19 | 108.1° | 109.4° |
| C1 | C | H23 | 109.5° | 109.5° |
| C1 | C | H24 | 109.5° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C5 | C16 | C15 | 114.0° | 110.6° |
| C16 | C5 | H3 | 109.5° | 109.6° |
| C5 | C16 | H13 | 108.3° | 109.3° |
| C5 | C16 | H14 | 108.3° | 109.3° |
| C3 | C1 | C2 | 112.1° | 109.5° |
| C1 | C3 | H17 | 108.9° | 109.5° |
| C1 | C3 | H18 | 108.9° | 109.5° |
| C3 | C1 | H19 | 108.1° | 109.5° |
| C7 | C8 | C15 | 121.0° | 122.6° |
| C7 | C8 | C9 | 119.3° | 117.6° |
| C8 | C7 | H6 | 109.0° | 109.3° |
| C8 | C7 | H7 | 109.0° | 109.3° |
| C2 | C1 | H19 | 108.2° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.4° |
| C1 | C2 | H22 | 109.5° | 109.4° |
| C16 | C15 | C8 | 121.9° | 122.5° |
| C16 | C15 | C14 | 120.1° | 117.7° |
| C15 | C16 | H13 | 108.3° | 109.2° |
| C15 | C16 | H14 | 108.4° | 109.2° |
| C15 | C8 | C9 | 119.7° | 119.8° |
| C8 | C15 | C14 | 117.8° | 119.8° |
| C8 | C9 | C10 | 121.7° | 120.6° |
| C8 | C9 | H12 | 119.2° | 119.7° |
| C15 | C14 | F | 119.3° | 119.8° |
| C15 | C14 | C11 | 123.0° | 120.5° |
| C9 | C10 | C11 | 119.0° | 119.6° |
| C9 | C10 | O | 119.4° | 120.2° |
| C10 | C9 | H12 | 119.1° | 119.7° |
| F | C14 | C11 | 117.6° | 119.8° |
| C14 | C11 | C10 | 118.8° | 119.6° |
| C14 | C11 | N1 | 117.4° | 120.2° |
| C11 | C10 | O | 121.6° | 120.2° |
| C10 | C11 | N1 | 123.6° | 120.2° |
| C10 | O | H11 | 109.5° | 113.9° |
| C11 | N1 | C12 | 120.5° | 127.9° |
| C11 | N1 | S | 125.6° | 127.9° |
| N1 | C12 | C13 | 105.5° | 111.3° |
| C12 | N1 | S | 113.3° | 104.1° |
| N1 | C12 | H9 | 110.5° | 109.1° |
| N1 | C12 | H10 | 110.5° | 109.1° |
| C12 | C13 | O1 | 127.1° | 122.6° |
| C12 | C13 | N2 | 111.2° | 114.7° |
| C13 | C12 | H9 | 110.5° | 109.4° |
| C13 | C12 | H10 | 110.5° | 108.8° |
| N1 | S | O2 | 108.8° | 107.2° |
| N1 | S | O3 | 110.2° | 107.2° |
| N1 | S | N2 | 93.9° | 102.3° |
| O1 | C13 | N2 | 121.5° | 122.7° |
| C13 | N2 | S | 115.8° | 107.5° |
| C13 | N2 | H8 | 122.1° | 126.2° |
| O2 | S | O3 | 117.8° | 123.8° |
| O2 | S | N2 | 111.1° | 107.2° |
| O3 | S | N2 | 112.4° | 107.2° |
| S | N2 | H8 | 122.1° | 126.2° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.7° |
| H6 | C7 | H7 | 109.5° | 109.2° |
| H9 | C12 | H10 | 109.5° | 109.0° |
| H13 | C16 | H14 | 109.5° | 109.2° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H20 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H23 | C | H24 | 109.4° | 109.4° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N | C5 | H15 | 121.6° | 123.9° |
| C4 | N | C5 | C6 | 160.9° | 156.1° |
| N | C4 | C3 | H1 | 120.3° | 120.0° |
| N | C4 | C3 | H2 | 120.2° | 120.0° |
| C4 | N | C5 | C16 | 41.1° | 84.9° |
| N | C4 | C3 | C1 | 177.1° | 180.0° |
| N | C4 | H1 | H2 | 119.3° | 120.0° |
| C4 | N | C5 | H3 | 81.4° | 35.5° |
| N | C4 | C3 | H17 | 56.8° | 60.0° |
| N | C4 | C3 | H18 | 62.6° | 60.0° |
| N | C5 | C6 | C16 | 121.6° | 119.8° |
| N | C5 | C6 | H3 | 118.2° | 120.5° |
| N | C5 | C6 | C7 | 174.5° | 170.3° |
| C5 | N | C4 | C3 | 76.7° | 180.0° |
| N | C5 | C16 | H3 | 122.8° | 120.4° |
| N | C5 | C16 | C15 | 159.6° | 170.8° |
| C5 | N | C4 | H1 | 163.0° | 60.0° |
| C5 | N | C4 | H2 | 43.5° | 60.0° |
| N | C5 | C6 | H4 | 65.5° | 69.9° |
| N | C5 | C6 | H5 | 54.3° | 50.6° |
| N | C5 | C16 | H13 | 79.8° | 68.8° |
| N | C5 | C16 | H14 | 38.9° | 50.6° |
| C5 | C6 | C7 | H4 | 120.1° | 119.8° |
| C5 | C6 | C7 | H5 | 120.1° | 119.7° |
| C6 | C5 | C16 | H3 | 120.2° | 119.8° |
| C5 | C6 | C7 | C8 | 53.6° | 51.2° |
| C6 | C5 | C16 | C15 | 42.6° | 51.1° |
| C5 | C6 | H4 | H5 | 119.7° | 120.5° |
| C5 | C6 | C7 | H6 | 173.9° | 171.5° |
| C5 | C6 | C7 | H7 | 66.7° | 69.1° |
| C6 | C5 | C16 | H13 | 163.3° | 171.4° |
| C6 | C5 | C16 | H14 | 78.1° | 69.2° |
| C6 | C5 | N | H15 | 39.2° | 80.0° |
| C7 | C6 | C5 | C16 | 64.0° | 69.9° |
| C6 | C7 | C8 | H6 | 120.3° | 120.3° |
| C6 | C7 | C8 | H7 | 120.3° | 120.2° |
| C6 | C7 | C8 | C15 | 23.9° | 17.8° |
| C6 | C7 | C8 | C9 | 152.8° | 162.1° |
| C7 | C6 | C5 | H3 | 56.3° | 49.8° |
| C7 | C6 | H4 | H5 | 119.7° | 120.5° |
| C6 | C7 | H6 | H7 | 119.1° | 119.4° |
| C4 | C3 | C1 | C | 81.7° | 175.0° |
| C4 | C3 | C1 | H17 | 120.3° | 120.0° |
| C4 | C3 | C1 | H18 | 120.3° | 120.0° |
| C4 | C3 | C1 | C2 | 155.2° | 65.0° |
| C3 | C4 | H1 | H2 | 119.3° | 120.0° |
| C3 | C4 | N | H15 | 161.7° | 56.1° |
| C4 | C3 | H17 | H18 | 119.1° | 120.0° |
| C4 | C3 | C1 | H19 | 36.1° | 55.0° |
| C | C1 | C3 | C2 | 123.1° | 120.0° |
| C | C1 | C3 | H19 | 117.8° | 120.0° |
| C | C1 | C2 | H19 | 118.0° | 120.0° |
| C | C1 | C3 | H17 | 158.0° | 65.0° |
| C | C1 | C3 | H18 | 38.6° | 55.0° |
| C | C1 | C2 | H20 | 180.0° | 60.0° |
| C | C1 | C2 | H21 | 60.0° | 60.0° |
| C | C1 | C2 | H22 | 60.0° | 180.0° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H25 | 120.0° | 120.0° |
| C5 | C16 | C15 | H13 | 120.7° | 120.4° |
| C5 | C16 | C15 | H14 | 120.7° | 120.3° |
| C5 | C16 | C15 | C8 | 13.3° | 17.7° |
| C5 | C16 | C15 | C14 | 173.0° | 162.6° |
| C16 | C5 | C6 | H4 | 56.1° | 49.8° |
| C16 | C5 | C6 | H5 | 175.9° | 170.4° |
| C5 | C16 | H13 | H14 | 117.9° | 119.5° |
| C16 | C5 | N | H15 | 80.5° | 39.0° |
| C3 | C1 | C2 | H19 | 119.1° | 120.0° |
| C1 | C3 | C4 | H1 | 62.7° | 60.0° |
| C1 | C3 | C4 | H2 | 56.8° | 60.0° |
| C1 | C3 | H17 | H18 | 119.0° | 120.0° |
| C3 | C1 | C2 | H20 | 57.0° | 60.0° |
| C3 | C1 | C2 | H21 | 63.0° | 180.0° |
| C3 | C1 | C2 | H22 | 177.0° | 60.0° |
| C3 | C1 | C | H23 | 180.0° | 60.0° |
| C3 | C1 | C | H24 | 60.0° | 180.0° |
| C3 | C1 | C | H25 | 60.0° | 60.0° |
| C7 | C8 | C15 | C16 | 3.6° | 0.7° |
| C7 | C8 | C15 | C9 | 176.6° | 179.9° |
| C7 | C8 | C15 | C14 | 177.5° | 179.6° |
| C7 | C8 | C9 | C10 | 176.2° | 179.8° |
| C8 | C7 | C6 | H4 | 66.5° | 68.6° |
| C8 | C7 | C6 | H5 | 173.7° | 170.9° |
| C8 | C7 | H6 | H7 | 119.1° | 119.5° |
| C7 | C8 | C9 | H12 | 3.8° | 0.2° |
| C2 | C1 | C3 | H17 | 34.9° | 55.0° |
| C2 | C1 | C3 | H18 | 84.5° | 175.0° |
| C1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C1 | C2 | H20 | H22 | 120.0° | 119.9° |
| C1 | C2 | H21 | H22 | 120.0° | 119.9° |
| C2 | C1 | C | H23 | 55.8° | 180.0° |
| C2 | C1 | C | H24 | 64.2° | 60.0° |
| C2 | C1 | C | H25 | 175.8° | 60.0° |
| C16 | C15 | C8 | C14 | 173.9° | 179.7° |
| C16 | C15 | C8 | C9 | 173.0° | 179.3° |
| C16 | C15 | C14 | F | 10.6° | 0.6° |
| C16 | C15 | C14 | C11 | 171.6° | 179.4° |
| C15 | C16 | C5 | H3 | 77.6° | 68.7° |
| C15 | C16 | H13 | H14 | 118.0° | 119.4° |
| C15 | C8 | C9 | C10 | 0.5° | 0.3° |
| C8 | C15 | C14 | F | 175.4° | 179.7° |
| C8 | C15 | C14 | C11 | 2.4° | 0.3° |
| C15 | C8 | C7 | H6 | 144.1° | 138.1° |
| C15 | C8 | C7 | H7 | 96.5° | 102.4° |
| C15 | C8 | C9 | H12 | 179.5° | 179.7° |
| C8 | C15 | C16 | H13 | 133.9° | 138.1° |
| C8 | C15 | C16 | H14 | 107.4° | 102.6° |
| C9 | C8 | C15 | C14 | 0.9° | 0.4° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | O | 179.2° | 180.0° |
| C9 | C8 | C7 | H6 | 32.5° | 41.8° |
| C9 | C8 | C7 | H7 | 86.9° | 77.6° |
| C15 | C14 | F | C11 | 177.9° | 180.0° |
| C15 | C14 | C11 | C10 | 2.4° | 0.0° |
| C15 | C14 | C11 | N1 | 178.6° | 180.0° |
| C14 | C15 | C16 | H13 | 52.3° | 42.3° |
| C14 | C15 | C16 | H14 | 66.4° | 77.1° |
| C9 | C10 | C11 | C14 | 0.9° | 0.2° |
| C9 | C10 | C11 | O | 178.6° | 180.0° |
| C9 | C10 | C11 | N1 | 176.8° | 179.8° |
| C9 | C10 | O | H11 | 180.0° | 89.9° |
| F | C14 | C11 | C10 | 175.4° | 180.0° |
| F | C14 | C11 | N1 | 0.8° | 0.0° |
| C14 | C11 | C10 | N1 | 175.9° | 180.0° |
| C14 | C11 | C10 | O | 177.7° | 179.8° |
| C14 | C11 | N1 | C12 | 75.1° | 90.3° |
| C14 | C11 | N1 | S | 95.1° | 90.0° |
| C10 | C11 | N1 | C12 | 108.9° | 89.7° |
| C10 | C11 | N1 | S | 80.9° | 90.0° |
| C11 | C10 | O | H11 | 1.4° | 90.0° |
| C11 | C10 | C9 | H12 | 179.5° | 180.0° |
| O | C10 | C11 | N1 | 1.8° | 0.2° |
| O | C10 | C9 | H12 | 0.8° | 0.0° |
| C11 | N1 | C12 | S | 171.3° | 179.7° |
| C11 | N1 | C12 | C13 | 177.2° | 179.9° |
| C11 | N1 | S | O2 | 61.9° | 67.4° |
| C11 | N1 | S | O3 | 68.6° | 67.4° |
| C11 | N1 | S | N2 | 175.8° | 180.0° |
| C11 | N1 | C12 | H9 | 57.8° | 59.2° |
| C11 | N1 | C12 | H10 | 63.4° | 59.8° |
| N1 | C12 | C13 | H9 | 119.4° | 120.7° |
| N1 | C12 | C13 | H10 | 119.4° | 120.3° |
| N1 | C12 | C13 | O1 | 170.9° | 179.8° |
| N1 | C12 | C13 | N2 | 4.1° | 0.4° |
| C12 | N1 | S | O2 | 108.9° | 112.3° |
| C12 | N1 | S | O3 | 120.6° | 112.9° |
| C12 | N1 | S | N2 | 5.0° | 0.3° |
| N1 | C12 | H9 | H10 | 121.9° | 119.1° |
| C13 | C12 | N1 | S | 5.9° | 0.4° |
| C12 | C13 | O1 | N2 | 174.6° | 179.7° |
| C12 | C13 | N2 | S | 0.9° | 0.2° |
| C12 | C13 | N2 | H8 | 179.1° | 179.9° |
| C13 | C12 | H9 | H10 | 121.8° | 118.9° |
| N1 | S | N2 | C13 | 2.4° | 0.0° |
| N1 | S | O2 | O3 | 126.3° | 125.3° |
| N1 | S | O2 | N2 | 102.1° | 109.2° |
| N1 | S | O3 | N2 | 103.4° | 109.2° |
| N1 | S | N2 | H8 | 177.7° | 179.8° |
| S | N1 | C12 | H9 | 113.5° | 120.5° |
| S | N1 | C12 | H10 | 125.2° | 120.5° |
| O1 | C13 | N2 | S | 174.5° | 180.0° |
| O1 | C13 | N2 | H8 | 5.6° | 0.2° |
| O1 | C13 | C12 | H9 | 69.7° | 59.5° |
| O1 | C13 | C12 | H10 | 51.5° | 59.5° |
| C13 | N2 | S | O2 | 109.5° | 112.5° |
| C13 | N2 | S | O3 | 116.1° | 112.6° |
| C13 | N2 | S | H8 | 180.0° | 179.9° |
| N2 | C13 | C12 | H9 | 115.2° | 120.3° |
| N2 | C13 | C12 | H10 | 123.5° | 120.7° |
| O2 | S | O3 | N2 | 131.0° | 125.5° |
| O2 | S | N2 | H8 | 70.5° | 67.6° |
| O3 | S | N2 | H8 | 63.9° | 67.3° |
| H1 | C4 | N | H15 | 41.4° | 63.9° |
| H1 | C4 | C3 | H17 | 177.0° | 180.0° |
| H1 | C4 | C3 | H18 | 57.6° | 60.0° |
| H2 | C4 | N | H15 | 78.1° | 176.1° |
| H2 | C4 | C3 | H17 | 63.5° | 60.0° |
| H2 | C4 | C3 | H18 | 177.1° | 180.0° |
| H3 | C5 | C6 | H4 | 176.4° | 169.6° |
| H3 | C5 | C6 | H5 | 63.8° | 69.9° |
| H3 | C5 | C16 | H13 | 43.0° | 51.6° |
| H3 | C5 | C16 | H14 | 161.7° | 171.0° |
| H3 | C5 | N | H15 | 157.0° | 159.4° |
| H4 | C6 | C7 | H6 | 53.8° | 51.7° |
| H4 | C6 | C7 | H7 | 173.2° | 171.2° |
| H5 | C6 | C7 | H6 | 66.0° | 68.8° |
| H5 | C6 | C7 | H7 | 53.4° | 50.6° |
| H17 | C3 | C1 | H19 | 84.2° | 175.0° |
| H18 | C3 | C1 | H19 | 156.4° | 65.0° |
| H19 | C1 | C2 | H20 | 62.0° | 180.0° |
| H19 | C1 | C2 | H21 | 178.0° | 60.0° |
| H19 | C1 | C2 | H22 | 58.0° | 60.0° |
| H19 | C1 | C | H23 | 62.2° | 60.0° |
| H19 | C1 | C | H24 | 177.8° | 60.0° |
| H19 | C1 | C | H25 | 57.8° | 180.0° |
| H20 | C2 | H21 | H22 | 120.0° | 120.1° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
