M5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C9 | C11 | sing | 1.54Å | 1.50Å | |
| C8 | C10 | sing | 1.55Å | 1.51Å | |
| C11 | C5 | sing | 1.51Å | 1.48Å | |
| C11 | N16 | sing | 1.47Å | 1.43Å | |
| C2 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N16 | sing | 1.47Å | 1.43Å | |
| N16 | C7 | sing | 1.35Å | 1.37Å | |
| C4 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.50Å | |
| C6 | F18 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C11 | 106.0° | 102.9° |
| C9 | C8 | C10 | 107.6° | 101.6° |
| C9 | C8 | H17 | 110.0° | 111.0° |
| C9 | C8 | H18 | 110.0° | 111.0° |
| C8 | C9 | H19 | 110.4° | 110.7° |
| C8 | C9 | H20 | 110.3° | 110.7° |
| C9 | C11 | C5 | 110.0° | 109.9° |
| C9 | C11 | N16 | 106.4° | 107.3° |
| C9 | C11 | H4 | 108.8° | 110.1° |
| C11 | C9 | H19 | 110.3° | 110.8° |
| C11 | C9 | H20 | 110.3° | 110.7° |
| C8 | C10 | N16 | 104.5° | 104.8° |
| C8 | C10 | H2 | 110.7° | 110.4° |
| C8 | C10 | H3 | 110.7° | 110.4° |
| C10 | C8 | H17 | 110.0° | 111.0° |
| C10 | C8 | H18 | 109.9° | 111.0° |
| C5 | C11 | N16 | 112.6° | 109.8° |
| C11 | C5 | C2 | 117.5° | 120.0° |
| C11 | C5 | C4 | 122.6° | 120.0° |
| C5 | C11 | H4 | 109.1° | 109.8° |
| C11 | N16 | C10 | 112.8° | 108.7° |
| C11 | N16 | C7 | 115.5° | 125.6° |
| N16 | C11 | H4 | 109.8° | 109.9° |
| C5 | C2 | C1 | 120.7° | 120.0° |
| C2 | C5 | C4 | 119.9° | 120.0° |
| C5 | C2 | H14 | 119.7° | 119.9° |
| C2 | C1 | C3 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | H14 | 119.7° | 120.0° |
| C5 | C4 | C6 | 119.3° | 120.0° |
| C5 | C4 | H16 | 120.4° | 120.0° |
| C1 | C3 | C6 | 119.8° | 120.0° |
| C3 | C1 | H1 | 120.2° | 120.0° |
| C1 | C3 | H15 | 120.1° | 120.0° |
| C10 | N16 | C7 | 122.3° | 125.6° |
| N16 | C10 | H2 | 110.7° | 110.4° |
| N16 | C10 | H3 | 110.7° | 110.4° |
| N16 | C7 | O17 | 121.1° | 120.0° |
| N16 | C7 | C15 | 114.1° | 120.0° |
| C4 | C6 | C3 | 120.6° | 119.9° |
| C4 | C6 | F18 | 121.6° | 120.0° |
| C6 | C4 | H16 | 120.3° | 120.0° |
| C3 | C6 | F18 | 117.8° | 120.1° |
| C6 | C3 | H15 | 120.1° | 120.0° |
| O17 | C7 | C15 | 124.8° | 120.0° |
| C7 | C15 | C12 | 109.2° | 109.5° |
| C7 | C15 | C14 | 112.7° | 109.5° |
| C7 | C15 | C13 | 106.4° | 109.5° |
| C12 | C15 | C14 | 107.9° | 109.5° |
| C12 | C15 | C13 | 108.9° | 109.5° |
| C15 | C12 | H5 | 109.5° | 109.5° |
| C15 | C12 | H6 | 109.5° | 109.5° |
| C15 | C12 | H7 | 109.5° | 109.4° |
| C14 | C15 | C13 | 111.7° | 109.4° |
| C15 | C14 | H11 | 109.5° | 109.4° |
| C15 | C14 | H12 | 109.5° | 109.5° |
| C15 | C14 | H13 | 109.5° | 109.5° |
| C15 | C13 | H8 | 109.5° | 109.5° |
| C15 | C13 | H9 | 109.4° | 109.5° |
| C15 | C13 | H10 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 110.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.4° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 110.9° |
| H19 | C9 | H20 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C11 | H19 | 119.5° | 118.4° |
| C8 | C9 | C11 | H20 | 119.4° | 118.3° |
| C9 | C8 | C10 | H17 | 119.7° | 118.1° |
| C9 | C8 | C10 | H18 | 119.7° | 118.0° |
| C8 | C9 | C11 | C5 | 126.9° | 141.6° |
| C8 | C9 | C11 | N16 | 4.6° | 22.3° |
| C9 | C8 | C10 | N16 | 13.7° | 37.0° |
| C9 | C8 | C10 | H2 | 132.9° | 81.8° |
| C9 | C8 | C10 | H3 | 105.5° | 155.9° |
| C8 | C9 | C11 | H4 | 113.7° | 97.3° |
| C9 | C8 | H17 | H18 | 120.9° | 123.9° |
| C8 | C9 | H19 | H20 | 121.6° | 123.2° |
| C11 | C9 | C8 | C10 | 5.7° | 35.6° |
| C9 | C11 | C5 | N16 | 118.5° | 117.8° |
| C9 | C11 | C5 | H4 | 119.3° | 121.2° |
| C9 | C11 | N16 | H4 | 117.6° | 119.6° |
| C9 | C11 | C5 | C2 | 108.9° | 102.2° |
| C9 | C11 | C5 | C4 | 70.8° | 77.8° |
| C9 | C11 | N16 | C10 | 14.3° | 1.0° |
| C9 | C11 | N16 | C7 | 161.6° | 179.0° |
| C11 | C9 | C8 | H17 | 114.0° | 82.6° |
| C11 | C9 | C8 | H18 | 125.4° | 153.6° |
| C11 | C9 | H19 | H20 | 121.6° | 123.3° |
| C8 | C10 | N16 | C11 | 17.6° | 24.1° |
| C8 | C10 | N16 | H2 | 119.2° | 118.8° |
| C8 | C10 | N16 | H3 | 119.2° | 118.9° |
| C8 | C10 | N16 | C7 | 162.4° | 155.9° |
| C8 | C10 | H2 | H3 | 122.3° | 122.4° |
| C10 | C8 | H17 | H18 | 120.9° | 123.9° |
| C10 | C8 | C9 | H19 | 113.7° | 82.8° |
| C10 | C8 | C9 | H20 | 125.2° | 153.9° |
| C5 | C11 | N16 | H4 | 121.8° | 121.0° |
| C11 | C5 | C2 | C4 | 179.7° | 179.9° |
| C11 | C5 | C2 | C1 | 179.4° | 180.0° |
| C5 | C11 | N16 | C10 | 134.9° | 118.3° |
| C5 | C11 | N16 | C7 | 77.8° | 61.7° |
| C11 | C5 | C4 | C6 | 179.6° | 179.8° |
| C11 | C5 | C2 | H14 | 0.6° | 0.1° |
| C11 | C5 | C4 | H16 | 0.4° | 0.2° |
| C5 | C11 | C9 | H19 | 113.7° | 23.3° |
| C5 | C11 | C9 | H20 | 7.4° | 100.1° |
| N16 | C11 | C5 | C2 | 132.6° | 140.1° |
| N16 | C11 | C5 | C4 | 47.8° | 40.0° |
| C11 | N16 | C10 | C7 | 144.8° | 180.0° |
| C11 | N16 | C7 | O17 | 10.1° | 5.3° |
| C11 | N16 | C7 | C15 | 170.8° | 174.7° |
| C11 | N16 | C10 | H2 | 136.8° | 94.7° |
| C11 | N16 | C10 | H3 | 101.6° | 143.0° |
| N16 | C11 | C9 | H19 | 124.0° | 96.1° |
| N16 | C11 | C9 | H20 | 114.8° | 140.6° |
| C5 | C2 | C1 | H14 | 180.0° | 180.0° |
| C5 | C2 | C1 | C3 | 0.2° | 0.0° |
| C2 | C5 | C4 | C6 | 0.0° | 0.2° |
| C5 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C5 | C11 | H4 | 10.4° | 19.0° |
| C2 | C5 | C4 | H16 | 180.0° | 179.7° |
| C1 | C2 | C5 | C4 | 0.3° | 0.1° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | C6 | 0.1° | 0.2° |
| C2 | C1 | C3 | H15 | 179.9° | 179.7° |
| C5 | C4 | C6 | H16 | 180.0° | 179.6° |
| C5 | C4 | C6 | C3 | 0.3° | 0.4° |
| C5 | C4 | C6 | F18 | 179.8° | 180.0° |
| C4 | C5 | C11 | H4 | 170.0° | 161.1° |
| C4 | C5 | C2 | H14 | 179.8° | 180.0° |
| C1 | C3 | C6 | C4 | 0.4° | 0.5° |
| C1 | C3 | C6 | H15 | 180.0° | 180.0° |
| C1 | C3 | C6 | F18 | 179.7° | 180.0° |
| C3 | C1 | C2 | H14 | 179.8° | 180.0° |
| C10 | N16 | C7 | O17 | 154.1° | 174.7° |
| C10 | N16 | C7 | C15 | 26.8° | 5.3° |
| N16 | C10 | H2 | H3 | 122.3° | 122.3° |
| C10 | N16 | C11 | H4 | 103.3° | 120.7° |
| N16 | C10 | C8 | H17 | 106.0° | 81.1° |
| N16 | C10 | C8 | H18 | 133.4° | 155.1° |
| N16 | C7 | O17 | C15 | 179.0° | 180.0° |
| N16 | C7 | C15 | C12 | 43.1° | 173.8° |
| N16 | C7 | C15 | C14 | 163.0° | 53.7° |
| N16 | C7 | C15 | C13 | 74.2° | 66.2° |
| C7 | N16 | C10 | H2 | 78.4° | 85.3° |
| C7 | N16 | C10 | H3 | 43.2° | 37.0° |
| C7 | N16 | C11 | H4 | 44.0° | 59.3° |
| C4 | C6 | C3 | F18 | 179.9° | 179.5° |
| C4 | C6 | C3 | H15 | 179.7° | 179.5° |
| C6 | C3 | C1 | H1 | 179.9° | 180.0° |
| C3 | C6 | C4 | H16 | 179.7° | 180.0° |
| O17 | C7 | C15 | C12 | 137.8° | 6.2° |
| O17 | C7 | C15 | C14 | 18.0° | 126.2° |
| O17 | C7 | C15 | C13 | 104.8° | 113.8° |
| C7 | C15 | C12 | C14 | 122.8° | 120.0° |
| C7 | C15 | C12 | C13 | 115.8° | 120.0° |
| C7 | C15 | C14 | C13 | 119.7° | 120.0° |
| C7 | C15 | C12 | H5 | 180.0° | 180.0° |
| C7 | C15 | C12 | H6 | 60.0° | 60.0° |
| C7 | C15 | C12 | H7 | 60.0° | 60.0° |
| C7 | C15 | C13 | H8 | 180.0° | 174.9° |
| C7 | C15 | C13 | H9 | 60.0° | 65.1° |
| C7 | C15 | C13 | H10 | 60.0° | 54.9° |
| C7 | C15 | C14 | H11 | 180.0° | 60.0° |
| C7 | C15 | C14 | H12 | 60.0° | 59.9° |
| C7 | C15 | C14 | H13 | 60.0° | 180.0° |
| C12 | C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C12 | H5 | H6 | 120.0° | 120.0° |
| C15 | C12 | H5 | H7 | 120.0° | 119.9° |
| C15 | C12 | H6 | H7 | 120.0° | 120.0° |
| C12 | C15 | C13 | H8 | 62.4° | 54.9° |
| C12 | C15 | C13 | H9 | 177.6° | 174.9° |
| C12 | C15 | C13 | H10 | 57.6° | 65.1° |
| C12 | C15 | C14 | H11 | 59.4° | 60.0° |
| C12 | C15 | C14 | H12 | 60.6° | 180.0° |
| C12 | C15 | C14 | H13 | 179.4° | 59.9° |
| F18 | C6 | C3 | H15 | 0.2° | 0.0° |
| F18 | C6 | C4 | H16 | 0.2° | 0.5° |
| C14 | C15 | C12 | H5 | 57.2° | 59.9° |
| C14 | C15 | C12 | H6 | 177.2° | 180.0° |
| C14 | C15 | C12 | H7 | 62.7° | 60.0° |
| C14 | C15 | C13 | H8 | 56.7° | 65.1° |
| C14 | C15 | C13 | H9 | 63.4° | 54.9° |
| C14 | C15 | C13 | H10 | 176.6° | 174.9° |
| C15 | C14 | H11 | H12 | 120.0° | 120.0° |
| C15 | C14 | H11 | H13 | 120.0° | 119.9° |
| C15 | C14 | H12 | H13 | 120.0° | 120.0° |
| C13 | C15 | C12 | H5 | 64.2° | 60.0° |
| C13 | C15 | C12 | H6 | 55.8° | 60.0° |
| C13 | C15 | C12 | H7 | 175.8° | 180.0° |
| C15 | C13 | H8 | H9 | 120.0° | 120.0° |
| C15 | C13 | H8 | H10 | 120.0° | 120.0° |
| C15 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C15 | C14 | H11 | 60.3° | 180.0° |
| C13 | C15 | C14 | H12 | 179.8° | 60.0° |
| C13 | C15 | C14 | H13 | 59.7° | 60.1° |
| H1 | C1 | C2 | H14 | 0.2° | 0.3° |
| H1 | C1 | C3 | H15 | 0.1° | 0.0° |
| H2 | C10 | C8 | H17 | 13.2° | 160.1° |
| H2 | C10 | C8 | H18 | 107.4° | 36.3° |
| H3 | C10 | C8 | H17 | 134.8° | 37.8° |
| H3 | C10 | C8 | H18 | 14.2° | 86.1° |
| H4 | C11 | C9 | H19 | 5.8° | 144.3° |
| H4 | C11 | C9 | H20 | 126.9° | 21.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H17 | C8 | C9 | H19 | 126.6° | 159.0° |
| H17 | C8 | C9 | H20 | 5.5° | 35.8° |
| H18 | C8 | C9 | H19 | 6.0° | 35.2° |
| H18 | C8 | C9 | H20 | 115.1° | 88.1° |
