S6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C6 | sing | 1.54Å | 1.54Å | |
| C4 | C2 | sing | 1.54Å | 1.54Å | |
| C6 | N7 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N7 | sing | 1.48Å | 1.49Å | |
| N7 | C8 | sing | 1.38Å | 1.38Å | |
| C8 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| N30 | C29 | trip | 1.14Å | 1.14Å | |
| C29 | C9 | sing | 1.43Å | 1.44Å | |
| N13 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C18 | sing | 1.54Å | 1.53Å | |
| C20 | N14 | sing | 1.49Å | 1.47Å | |
| C12 | N14 | sing | 1.39Å | 1.38Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C21 | sing | 1.53Å | 1.51Å | |
| C18 | C16 | sing | 1.54Å | 1.50Å | |
| N14 | C15 | sing | 1.48Å | 1.47Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C25 | sing | 1.51Å | 1.50Å | |
| F26 | C25 | sing | 1.40Å | 1.34Å | |
| C25 | F28 | sing | 1.40Å | 1.36Å | |
| C25 | F27 | sing | 1.40Å | 1.34Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.51Å | |
| C21 | C23 | sing | 1.53Å | 1.52Å | |
| O24 | C23 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| O31 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C4 | C6 | 112.4° | 113.7° |
| O31 | C4 | C2 | 107.9° | 113.7° |
| O31 | C4 | H1 | 116.0° | 113.0° |
| C4 | O31 | H19 | 109.5° | 114.0° |
| C6 | C4 | C2 | 89.2° | 86.4° |
| C4 | C6 | N7 | 88.5° | 86.2° |
| C6 | C4 | H1 | 114.1° | 113.8° |
| C4 | C6 | H2 | 114.4° | 113.8° |
| C4 | C6 | H3 | 114.4° | 113.8° |
| C4 | C2 | C1 | 117.8° | 113.7° |
| C4 | C2 | N7 | 88.0° | 86.2° |
| C2 | C4 | H1 | 114.1° | 113.8° |
| C4 | C2 | H12 | 110.3° | 113.7° |
| C6 | N7 | C2 | 93.2° | 90.8° |
| C6 | N7 | C8 | 127.1° | 111.0° |
| N7 | C6 | H2 | 114.4° | 113.7° |
| N7 | C6 | H3 | 114.4° | 113.7° |
| C1 | C2 | N7 | 117.6° | 113.8° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H12 | 110.5° | 113.0° |
| C2 | N7 | C8 | 121.8° | 111.0° |
| N7 | C2 | H12 | 110.9° | 113.9° |
| N7 | C8 | N13 | 115.4° | 119.8° |
| N7 | C8 | C9 | 122.7° | 119.8° |
| N13 | C8 | C9 | 121.9° | 120.5° |
| C8 | N13 | C12 | 120.9° | 121.7° |
| C8 | C9 | C29 | 121.7° | 120.5° |
| C8 | C9 | C10 | 115.7° | 118.9° |
| N30 | C29 | C9 | 177.4° | 180.0° |
| C29 | C9 | C10 | 122.4° | 120.6° |
| N13 | C12 | N14 | 116.1° | 119.5° |
| N13 | C12 | C11 | 121.2° | 121.0° |
| C9 | C10 | C11 | 121.4° | 118.5° |
| C9 | C10 | C25 | 120.2° | 120.7° |
| C18 | C20 | N14 | 105.1° | 104.6° |
| C20 | C18 | C21 | 115.2° | 118.1° |
| C20 | C18 | C16 | 108.6° | 105.0° |
| C18 | C20 | H4 | 110.6° | 110.4° |
| C18 | C20 | H5 | 110.6° | 110.4° |
| C20 | C18 | H7 | 119.3° | 117.6° |
| C20 | N14 | C12 | 121.7° | 111.0° |
| C20 | N14 | C15 | 112.0° | 104.2° |
| N14 | C20 | H4 | 110.5° | 110.4° |
| N14 | C20 | H5 | 110.6° | 110.5° |
| N14 | C12 | C11 | 122.7° | 119.5° |
| C12 | N14 | C15 | 126.3° | 111.0° |
| C12 | C11 | C10 | 118.7° | 119.4° |
| C12 | C11 | H13 | 120.6° | 120.2° |
| C21 | C18 | C16 | 60.0° | 59.7° |
| C18 | C21 | C16 | 60.0° | 60.6° |
| C18 | C21 | C23 | 120.1° | 117.4° |
| C18 | C21 | H6 | 115.6° | 117.4° |
| C21 | C18 | H7 | 119.7° | 119.5° |
| C18 | C16 | C15 | 106.8° | 105.1° |
| C18 | C16 | C21 | 60.0° | 59.7° |
| C16 | C18 | H7 | 119.8° | 123.1° |
| C18 | C16 | H8 | 119.5° | 121.8° |
| N14 | C15 | C16 | 105.5° | 104.6° |
| N14 | C15 | H14 | 110.5° | 110.5° |
| N14 | C15 | H15 | 110.5° | 110.5° |
| C11 | C10 | C25 | 118.3° | 120.8° |
| C10 | C11 | H13 | 120.6° | 120.3° |
| C10 | C25 | F26 | 111.9° | 109.5° |
| C10 | C25 | F28 | 112.6° | 109.5° |
| C10 | C25 | F27 | 113.0° | 109.5° |
| F26 | C25 | F28 | 107.7° | 109.5° |
| F26 | C25 | F27 | 105.2° | 109.4° |
| F28 | C25 | F27 | 105.9° | 109.5° |
| C15 | C16 | C21 | 117.1° | 118.1° |
| C15 | C16 | H8 | 119.0° | 118.2° |
| C16 | C15 | H14 | 110.5° | 110.4° |
| C16 | C15 | H15 | 110.5° | 110.4° |
| C16 | C21 | C23 | 119.0° | 117.5° |
| C16 | C21 | H6 | 115.6° | 117.5° |
| C21 | C16 | H8 | 119.5° | 119.5° |
| C21 | C23 | O24 | 110.9° | 109.5° |
| C23 | C21 | H6 | 115.3° | 115.5° |
| C21 | C23 | H16 | 109.1° | 109.5° |
| C21 | C23 | H17 | 109.1° | 109.5° |
| O24 | C23 | H16 | 109.1° | 109.4° |
| O24 | C23 | H17 | 109.1° | 109.4° |
| C23 | O24 | H18 | 109.5° | 114.0° |
| H2 | C6 | H3 | 109.5° | 113.0° |
| H4 | C20 | H5 | 109.5° | 110.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H14 | C15 | H15 | 109.4° | 110.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C4 | C6 | C2 | 109.1° | 114.4° |
| O31 | C4 | C6 | H1 | 134.8° | 131.2° |
| O31 | C4 | C2 | H1 | 130.5° | 131.3° |
| O31 | C4 | C6 | N7 | 117.0° | 138.1° |
| O31 | C4 | C2 | C1 | 118.5° | 107.6° |
| O31 | C4 | C2 | N7 | 121.1° | 138.1° |
| O31 | C4 | C6 | H2 | 0.7° | 23.8° |
| O31 | C4 | C6 | H3 | 126.7° | 107.6° |
| O31 | C4 | C2 | H12 | 9.6° | 23.6° |
| C6 | C4 | C2 | H1 | 116.2° | 114.4° |
| C4 | C6 | N7 | H2 | 116.3° | 114.3° |
| C4 | C6 | N7 | H3 | 116.3° | 114.3° |
| C6 | C4 | C2 | C1 | 128.2° | 138.0° |
| C6 | C4 | C2 | N7 | 7.8° | 23.7° |
| C4 | C6 | N7 | C8 | 142.9° | 137.6° |
| C4 | C6 | H2 | H3 | 129.9° | 131.8° |
| C6 | C4 | C2 | H12 | 103.8° | 90.7° |
| C6 | C4 | O31 | H19 | 180.0° | 79.5° |
| C4 | C2 | C1 | N7 | 103.3° | 96.5° |
| C4 | C2 | C1 | H12 | 128.0° | 131.6° |
| C4 | C2 | N7 | H12 | 111.0° | 114.3° |
| C4 | C2 | N7 | C8 | 146.3° | 137.6° |
| C2 | C4 | C6 | H2 | 108.4° | 90.6° |
| C2 | C4 | C6 | H3 | 124.1° | 138.0° |
| C4 | C2 | C1 | H9 | 180.0° | 79.5° |
| C4 | C2 | C1 | H10 | 60.0° | 160.5° |
| C4 | C2 | C1 | H11 | 60.0° | 40.5° |
| C2 | C4 | O31 | H19 | 83.3° | 176.2° |
| C6 | N7 | C2 | C1 | 128.7° | 139.0° |
| C6 | N7 | C2 | C8 | 138.2° | 112.9° |
| C6 | N7 | C8 | N13 | 139.0° | 98.5° |
| C6 | N7 | C8 | C9 | 42.5° | 81.5° |
| N7 | C6 | C4 | H1 | 108.2° | 90.7° |
| N7 | C6 | H2 | H3 | 130.0° | 131.7° |
| C6 | N7 | C2 | H12 | 102.8° | 89.6° |
| C1 | C2 | N7 | H12 | 128.5° | 131.4° |
| C1 | C2 | N7 | C8 | 93.2° | 108.1° |
| C1 | C2 | C4 | H1 | 12.0° | 23.6° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | N7 | C8 | N13 | 15.6° | 0.9° |
| C2 | N7 | C8 | C9 | 165.9° | 179.1° |
| N7 | C2 | C4 | H1 | 108.4° | 90.7° |
| C2 | N7 | C6 | H2 | 108.1° | 89.6° |
| C2 | N7 | C6 | H3 | 124.4° | 139.0° |
| N7 | C2 | C1 | H9 | 76.7° | 176.0° |
| N7 | C2 | C1 | H10 | 43.3° | 64.0° |
| N7 | C2 | C1 | H11 | 163.3° | 56.0° |
| N7 | C8 | N13 | C9 | 178.5° | 180.0° |
| N7 | C8 | C9 | C29 | 5.8° | 0.3° |
| N7 | C8 | N13 | C12 | 179.4° | 180.0° |
| N7 | C8 | C9 | C10 | 179.3° | 180.0° |
| C8 | N7 | C6 | H2 | 26.6° | 23.2° |
| C8 | N7 | C6 | H3 | 100.9° | 108.1° |
| C8 | N7 | C2 | H12 | 35.3° | 23.3° |
| N13 | C8 | C9 | C29 | 172.6° | 179.7° |
| N13 | C8 | C9 | C10 | 2.3° | 0.0° |
| C8 | N13 | C12 | N14 | 178.6° | 180.0° |
| C8 | N13 | C12 | C11 | 0.9° | 0.0° |
| C8 | C9 | C29 | N30 | 0.4° | 77.5° |
| C8 | C9 | C29 | C10 | 174.6° | 179.7° |
| C9 | C8 | N13 | C12 | 0.8° | 0.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.0° |
| C8 | C9 | C10 | C25 | 176.3° | 179.9° |
| N30 | C29 | C9 | C10 | 174.1° | 102.2° |
| C29 | C9 | C10 | C11 | 172.7° | 179.7° |
| C29 | C9 | C10 | C25 | 8.8° | 0.2° |
| N13 | C12 | N14 | C20 | 3.3° | 0.0° |
| N13 | C12 | N14 | C11 | 179.5° | 180.0° |
| N13 | C12 | N14 | C15 | 178.4° | 115.4° |
| N13 | C12 | C11 | C10 | 1.0° | 0.0° |
| N13 | C12 | C11 | H13 | 179.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | C25 | 178.5° | 179.9° |
| C9 | C10 | C25 | F26 | 61.5° | 60.0° |
| C9 | C10 | C25 | F28 | 60.0° | 180.0° |
| C9 | C10 | C25 | F27 | 179.9° | 60.0° |
| C9 | C10 | C11 | H13 | 179.4° | 180.0° |
| C18 | C20 | N14 | H4 | 119.3° | 118.8° |
| C18 | C20 | N14 | H5 | 119.3° | 118.8° |
| C18 | C20 | N14 | C12 | 168.6° | 159.0° |
| C20 | C18 | C21 | C16 | 97.8° | 91.6° |
| C20 | C18 | C21 | H7 | 152.9° | 155.1° |
| C20 | C18 | C16 | H7 | 141.9° | 138.4° |
| C18 | C20 | N14 | C15 | 12.8° | 39.5° |
| C20 | C18 | C16 | C15 | 3.2° | 0.0° |
| C20 | C18 | C21 | C23 | 153.9° | 160.7° |
| C18 | C20 | H4 | H5 | 122.1° | 122.4° |
| C20 | C18 | C21 | H6 | 8.2° | 16.1° |
| C20 | C18 | C16 | H8 | 142.0° | 137.9° |
| C20 | N14 | C12 | C15 | 178.3° | 115.4° |
| C20 | N14 | C12 | C11 | 177.3° | 180.0° |
| N14 | C20 | C18 | C21 | 59.4° | 87.2° |
| N14 | C20 | C18 | C16 | 5.5° | 23.8° |
| C20 | N14 | C15 | C16 | 14.8° | 39.5° |
| N14 | C20 | H4 | H5 | 122.0° | 122.4° |
| N14 | C20 | C18 | H7 | 147.6° | 117.3° |
| C20 | N14 | C15 | H14 | 104.5° | 79.2° |
| C20 | N14 | C15 | H15 | 134.2° | 158.2° |
| N14 | C12 | C11 | C10 | 178.5° | 180.0° |
| C12 | N14 | C15 | C16 | 166.7° | 159.0° |
| C12 | N14 | C20 | H4 | 72.0° | 82.2° |
| C12 | N14 | C20 | H5 | 49.3° | 40.2° |
| N14 | C12 | C11 | H13 | 1.5° | 0.0° |
| C12 | N14 | C15 | H14 | 73.9° | 40.3° |
| C12 | N14 | C15 | H15 | 47.3° | 82.2° |
| C11 | C12 | N14 | C15 | 1.1° | 64.6° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | C25 | 177.9° | 180.0° |
| C21 | C18 | C16 | H7 | 109.2° | 107.5° |
| C18 | C21 | C16 | C15 | 94.6° | 91.7° |
| C18 | C21 | C16 | C23 | 110.0° | 107.6° |
| C18 | C21 | C16 | H6 | 106.0° | 107.6° |
| C18 | C21 | C23 | H6 | 145.8° | 145.3° |
| C18 | C21 | C23 | O24 | 98.9° | 115.7° |
| C21 | C18 | C20 | H4 | 178.7° | 154.0° |
| C21 | C18 | C20 | H5 | 59.9° | 31.6° |
| C21 | C18 | C16 | H8 | 109.1° | 108.0° |
| C18 | C21 | C23 | H16 | 21.3° | 4.2° |
| C18 | C21 | C23 | H17 | 140.9° | 124.3° |
| C18 | C16 | C15 | N14 | 10.6° | 23.9° |
| C18 | C16 | C15 | H8 | 139.1° | 139.8° |
| C16 | C18 | C20 | H4 | 113.8° | 142.6° |
| C16 | C18 | C20 | H5 | 124.8° | 95.0° |
| C18 | C16 | C15 | H14 | 108.8° | 94.9° |
| C18 | C16 | C15 | H15 | 130.0° | 142.7° |
| N14 | C15 | C16 | H14 | 119.4° | 118.8° |
| N14 | C15 | C16 | H15 | 119.4° | 118.9° |
| N14 | C15 | C16 | C21 | 53.9° | 87.2° |
| C15 | N14 | C20 | H4 | 106.5° | 158.3° |
| C15 | N14 | C20 | H5 | 132.1° | 79.3° |
| N14 | C15 | C16 | H8 | 149.7° | 115.9° |
| N14 | C15 | H14 | H15 | 121.8° | 122.5° |
| C11 | C10 | C25 | F26 | 117.1° | 120.0° |
| C11 | C10 | C25 | F28 | 121.5° | 0.1° |
| C11 | C10 | C25 | F27 | 1.5° | 120.0° |
| C10 | C25 | F26 | F28 | 124.3° | 120.0° |
| C10 | C25 | F26 | F27 | 123.2° | 120.0° |
| C10 | C25 | F28 | F27 | 124.0° | 120.0° |
| C25 | C10 | C11 | H13 | 2.1° | 0.1° |
| F26 | C25 | F28 | F27 | 112.1° | 120.0° |
| C15 | C16 | C21 | H8 | 156.3° | 156.6° |
| C15 | C16 | C21 | C23 | 155.4° | 160.7° |
| C15 | C16 | C21 | H6 | 11.4° | 15.9° |
| C15 | C16 | C18 | H7 | 138.7° | 138.4° |
| C16 | C15 | H14 | H15 | 121.8° | 122.3° |
| C16 | C21 | C23 | H6 | 144.1° | 145.5° |
| C16 | C21 | C23 | O24 | 169.1° | 175.0° |
| C21 | C16 | C15 | H14 | 173.2° | 31.6° |
| C21 | C16 | C15 | H15 | 65.5° | 153.9° |
| C16 | C21 | C23 | H16 | 48.8° | 65.0° |
| C16 | C21 | C23 | H17 | 70.7° | 55.0° |
| C21 | C23 | O24 | H16 | 120.2° | 120.0° |
| C21 | C23 | O24 | H17 | 120.2° | 120.1° |
| C23 | C21 | C18 | H7 | 1.1° | 5.7° |
| C23 | C21 | C16 | H8 | 0.9° | 4.1° |
| C21 | C23 | H16 | H17 | 119.3° | 120.1° |
| C21 | C23 | O24 | H18 | 180.0° | 180.0° |
| O24 | C23 | C21 | H6 | 46.9° | 29.6° |
| O24 | C23 | H16 | H17 | 119.3° | 119.9° |
| H1 | C4 | C6 | H2 | 135.5° | 155.0° |
| H1 | C4 | C6 | H3 | 8.0° | 23.6° |
| H1 | C4 | C2 | H12 | 140.1° | 154.9° |
| H1 | C4 | O31 | H19 | 46.2° | 52.1° |
| H4 | C20 | C18 | H7 | 28.3° | 1.5° |
| H5 | C20 | C18 | H7 | 93.1° | 123.9° |
| H6 | C21 | C18 | H7 | 144.6° | 139.0° |
| H6 | C21 | C16 | H8 | 144.9° | 140.6° |
| H6 | C21 | C23 | H16 | 167.1° | 149.5° |
| H6 | C21 | C23 | H17 | 73.3° | 90.4° |
| H7 | C18 | C16 | H8 | 0.1° | 0.5° |
| H8 | C16 | C15 | H14 | 30.3° | 125.3° |
| H8 | C16 | C15 | H15 | 90.9° | 3.0° |
| H9 | C1 | H10 | H11 | 119.9° | 120.0° |
| H9 | C1 | C2 | H12 | 52.0° | 52.1° |
| H10 | C1 | C2 | H12 | 172.0° | 67.9° |
| H11 | C1 | C2 | H12 | 68.0° | 172.1° |
| H16 | C23 | O24 | H18 | 59.8° | 60.0° |
| H17 | C23 | O24 | H18 | 59.8° | 59.9° |
