SI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C6 | sing | 1.35Å | 1.32Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.38Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.53Å | |
| C13 | N1 | doub | 1.27Å | 1.30Å | |
| C13 | S1 | sing | 1.76Å | 1.79Å | |
| N1 | C7 | sing | 1.45Å | 1.48Å | |
| C4 | F2 | sing | 1.35Å | 1.33Å | |
| S1 | C12 | sing | 1.81Å | 1.81Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C11 | sing | 1.52Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O1 | C9 | sing | 1.43Å | 1.43Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | C15 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| C16 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C6 | C1 | 119.2° | 120.0° |
| F1 | C6 | C5 | 119.1° | 120.0° |
| C6 | C1 | C2 | 118.9° | 120.1° |
| C1 | C6 | C5 | 121.7° | 120.0° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | H2 | 118.7° | 120.0° |
| C6 | C5 | C4 | 117.8° | 119.9° |
| C6 | C5 | H3 | 121.1° | 120.0° |
| C2 | C3 | C4 | 116.5° | 120.1° |
| C2 | C3 | C7 | 120.0° | 120.0° |
| C3 | C2 | H2 | 118.7° | 120.0° |
| N2 | C13 | N1 | 119.2° | 118.1° |
| N2 | C13 | S1 | 112.0° | 118.3° |
| C13 | N2 | H12 | 120.0° | 119.9° |
| C13 | N2 | H13 | 120.0° | 120.0° |
| C5 | C4 | C3 | 122.5° | 120.0° |
| C5 | C4 | F2 | 114.9° | 120.0° |
| C4 | C5 | H3 | 121.1° | 120.1° |
| C4 | C3 | C7 | 123.5° | 120.0° |
| C3 | C4 | F2 | 122.5° | 120.1° |
| C3 | C7 | N1 | 109.5° | 108.2° |
| C3 | C7 | C8 | 110.4° | 108.2° |
| C3 | C7 | C11 | 109.1° | 108.2° |
| N1 | C13 | S1 | 128.8° | 123.6° |
| C13 | N1 | C7 | 122.7° | 129.5° |
| C13 | S1 | C12 | 100.3° | 99.5° |
| N1 | C7 | C8 | 104.4° | 110.2° |
| N1 | C7 | C11 | 113.7° | 112.6° |
| S1 | C12 | C11 | 114.6° | 108.1° |
| S1 | C12 | H10 | 108.2° | 109.7° |
| S1 | C12 | H11 | 108.2° | 109.7° |
| C8 | C7 | C11 | 109.5° | 109.3° |
| C7 | C8 | O1 | 111.9° | 109.2° |
| C7 | C8 | H4 | 108.8° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C11 | C12 | 110.7° | 109.6° |
| C7 | C11 | C10 | 111.7° | 109.4° |
| C7 | C11 | H9 | 107.3° | 109.4° |
| C12 | C11 | C10 | 111.9° | 109.4° |
| C12 | C11 | H9 | 107.4° | 109.5° |
| C11 | C12 | H10 | 108.2° | 109.8° |
| C11 | C12 | H11 | 108.2° | 109.8° |
| C8 | O1 | C9 | 112.8° | 114.1° |
| O1 | C8 | H4 | 108.9° | 109.5° |
| O1 | C8 | H5 | 108.9° | 109.5° |
| C11 | C10 | C9 | 108.6° | 109.1° |
| C11 | C10 | H7 | 109.7° | 109.5° |
| C11 | C10 | H8 | 109.7° | 109.6° |
| C10 | C11 | H9 | 107.6° | 109.5° |
| O1 | C9 | C10 | 110.0° | 109.4° |
| O1 | C9 | C14 | 105.5° | 109.5° |
| O1 | C9 | H6 | 110.8° | 109.5° |
| C10 | C9 | C14 | 110.9° | 109.5° |
| C10 | C9 | H6 | 109.6° | 109.5° |
| C9 | C10 | H7 | 109.7° | 109.5° |
| C9 | C10 | H8 | 109.7° | 109.5° |
| C9 | C14 | C15 | 127.0° | 126.0° |
| C9 | C14 | C16 | 127.0° | 126.0° |
| C14 | C9 | H6 | 110.0° | 109.5° |
| C15 | C14 | C16 | 106.0° | 107.9° |
| C14 | C15 | N3 | 105.8° | 107.7° |
| C14 | C15 | H14 | 127.1° | 126.1° |
| C14 | C16 | N4 | 110.2° | 108.2° |
| C14 | C16 | H16 | 124.9° | 125.9° |
| C15 | N3 | N4 | 112.6° | 108.0° |
| N3 | C15 | H14 | 127.1° | 126.2° |
| C15 | N3 | H15 | 123.7° | 126.0° |
| C16 | N4 | N3 | 105.4° | 108.2° |
| N4 | C16 | H16 | 124.9° | 125.9° |
| N4 | N3 | H15 | 123.7° | 126.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.7° |
| H12 | N2 | H13 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C6 | C1 | C5 | 179.0° | 179.9° |
| F1 | C6 | C1 | C2 | 178.1° | 180.0° |
| F1 | C6 | C5 | C4 | 178.3° | 180.0° |
| F1 | C6 | C1 | H1 | 1.9° | 0.2° |
| F1 | C6 | C5 | H3 | 1.7° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | C7 | 177.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | F2 | 179.3° | 180.0° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C2 | C3 | C4 | C7 | 177.8° | 179.9° |
| C2 | C3 | C7 | N1 | 6.2° | 0.5° |
| C2 | C3 | C4 | F2 | 178.5° | 180.0° |
| C2 | C3 | C7 | C8 | 120.7° | 120.0° |
| C2 | C3 | C7 | C11 | 118.8° | 121.7° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| N2 | C13 | N1 | S1 | 179.8° | 178.6° |
| N2 | C13 | N1 | C7 | 179.3° | 178.9° |
| N2 | C13 | S1 | C12 | 179.7° | 164.9° |
| C13 | N2 | H12 | H13 | 180.0° | 180.0° |
| C5 | C4 | C3 | F2 | 179.6° | 179.9° |
| C5 | C4 | C3 | C7 | 176.8° | 180.0° |
| C4 | C3 | C7 | N1 | 176.0° | 179.4° |
| C4 | C3 | C7 | C8 | 61.6° | 59.9° |
| C4 | C3 | C7 | C11 | 58.9° | 58.4° |
| C4 | C3 | C2 | H2 | 179.2° | 179.9° |
| C3 | C4 | C5 | H3 | 179.7° | 179.9° |
| C3 | C7 | N1 | C13 | 92.1° | 100.7° |
| C3 | C7 | N1 | C8 | 118.3° | 118.1° |
| C3 | C7 | N1 | C11 | 122.4° | 119.5° |
| C7 | C3 | C4 | F2 | 3.7° | 0.1° |
| C3 | C7 | C8 | C11 | 120.2° | 117.6° |
| C3 | C7 | C11 | C12 | 63.1° | 65.6° |
| C3 | C7 | C8 | O1 | 171.9° | 175.1° |
| C3 | C7 | C11 | C10 | 171.4° | 174.4° |
| C7 | C3 | C2 | H2 | 3.0° | 0.1° |
| C3 | C7 | C8 | H4 | 51.5° | 55.2° |
| C3 | C7 | C8 | H5 | 67.7° | 65.0° |
| C3 | C7 | C11 | H9 | 53.8° | 54.5° |
| N1 | C13 | S1 | C12 | 0.1° | 16.5° |
| C13 | N1 | C7 | C8 | 149.7° | 141.2° |
| C13 | N1 | C7 | C11 | 30.3° | 18.8° |
| N1 | C13 | N2 | H12 | 0.0° | 0.1° |
| N1 | C13 | N2 | H13 | 180.0° | 180.0° |
| S1 | C13 | N1 | C7 | 0.9° | 2.5° |
| C13 | S1 | C12 | C11 | 28.8° | 47.9° |
| C13 | S1 | C12 | H10 | 149.5° | 71.8° |
| C13 | S1 | C12 | H11 | 92.0° | 167.6° |
| S1 | C13 | N2 | H12 | 179.8° | 178.8° |
| S1 | C13 | N2 | H13 | 0.2° | 1.3° |
| N1 | C7 | C8 | C11 | 122.1° | 124.3° |
| N1 | C7 | C11 | C12 | 59.5° | 53.9° |
| N1 | C7 | C8 | O1 | 70.4° | 66.8° |
| N1 | C7 | C11 | C10 | 65.9° | 66.0° |
| N1 | C7 | C8 | H4 | 169.2° | 173.3° |
| N1 | C7 | C8 | H5 | 49.9° | 53.2° |
| N1 | C7 | C11 | H9 | 176.4° | 174.0° |
| F2 | C4 | C5 | H3 | 0.7° | 0.0° |
| S1 | C12 | C11 | C7 | 58.9° | 70.2° |
| S1 | C12 | C11 | H10 | 120.7° | 119.7° |
| S1 | C12 | C11 | H11 | 120.8° | 119.7° |
| S1 | C12 | C11 | C10 | 66.4° | 49.7° |
| S1 | C12 | C11 | H9 | 175.8° | 169.8° |
| S1 | C12 | H10 | H11 | 117.7° | 120.6° |
| C8 | C7 | C11 | C12 | 175.8° | 176.8° |
| C7 | C8 | O1 | H4 | 120.3° | 120.0° |
| C7 | C8 | O1 | H5 | 120.3° | 120.0° |
| C8 | C7 | C11 | C10 | 50.4° | 56.8° |
| C7 | C8 | O1 | C9 | 59.7° | 61.1° |
| C7 | C8 | H4 | H5 | 118.9° | 120.1° |
| C8 | C7 | C11 | H9 | 67.2° | 63.1° |
| C7 | C11 | C12 | C10 | 125.3° | 119.9° |
| C7 | C11 | C12 | H9 | 116.9° | 120.1° |
| C11 | C7 | C8 | O1 | 51.7° | 57.5° |
| C7 | C11 | C10 | H9 | 117.5° | 119.9° |
| C7 | C11 | C10 | C9 | 54.3° | 56.7° |
| C11 | C7 | C8 | H4 | 68.7° | 62.4° |
| C11 | C7 | C8 | H5 | 172.0° | 177.4° |
| C7 | C11 | C10 | H7 | 65.5° | 176.6° |
| C7 | C11 | C10 | H8 | 174.2° | 63.3° |
| C7 | C11 | C12 | H10 | 179.6° | 49.5° |
| C7 | C11 | C12 | H11 | 61.9° | 170.2° |
| C12 | C11 | C10 | H9 | 117.7° | 120.0° |
| C12 | C11 | C10 | C9 | 179.1° | 176.7° |
| C12 | C11 | C10 | H7 | 59.2° | 63.4° |
| C12 | C11 | C10 | H8 | 61.0° | 56.8° |
| C11 | C12 | H10 | H11 | 117.7° | 120.7° |
| C8 | O1 | C9 | C10 | 63.6° | 61.2° |
| C8 | O1 | C9 | C14 | 176.8° | 178.8° |
| O1 | C8 | H4 | H5 | 118.9° | 120.1° |
| C8 | O1 | C9 | H6 | 57.8° | 58.8° |
| C11 | C10 | C9 | O1 | 59.6° | 57.3° |
| C11 | C10 | C9 | H7 | 119.9° | 119.9° |
| C11 | C10 | C9 | H8 | 119.9° | 120.0° |
| C11 | C10 | C9 | C14 | 175.9° | 177.3° |
| C11 | C10 | C9 | H6 | 62.5° | 62.7° |
| C11 | C10 | H7 | H8 | 120.4° | 120.3° |
| C10 | C11 | C12 | H10 | 54.4° | 169.4° |
| C10 | C11 | C12 | H11 | 172.9° | 69.9° |
| O1 | C9 | C10 | C14 | 116.3° | 120.0° |
| O1 | C9 | C10 | H6 | 122.1° | 120.0° |
| O1 | C9 | C14 | H6 | 119.6° | 120.0° |
| O1 | C9 | C14 | C15 | 8.3° | 140.0° |
| O1 | C9 | C14 | C16 | 172.1° | 39.7° |
| C9 | O1 | C8 | H4 | 60.6° | 58.8° |
| C9 | O1 | C8 | H5 | 179.9° | 178.9° |
| O1 | C9 | C10 | H7 | 60.3° | 177.2° |
| O1 | C9 | C10 | H8 | 179.5° | 62.7° |
| C10 | C9 | C14 | H6 | 121.4° | 120.1° |
| C10 | C9 | C14 | C15 | 127.3° | 100.0° |
| C10 | C9 | C14 | C16 | 53.0° | 80.2° |
| C9 | C10 | H7 | H8 | 120.4° | 120.1° |
| C9 | C10 | C11 | H9 | 63.1° | 63.2° |
| C9 | C14 | C15 | C16 | 179.7° | 179.8° |
| C9 | C14 | C15 | N3 | 179.7° | 179.9° |
| C9 | C14 | C16 | N4 | 179.8° | 179.8° |
| C14 | C9 | C10 | H7 | 56.0° | 62.8° |
| C14 | C9 | C10 | H8 | 64.3° | 57.2° |
| C9 | C14 | C15 | H14 | 0.3° | 0.1° |
| C9 | C14 | C16 | H16 | 0.2° | 0.1° |
| C14 | C15 | N3 | H14 | 180.0° | 180.0° |
| C15 | C14 | C16 | N4 | 0.1° | 0.4° |
| C14 | C15 | N3 | N4 | 0.0° | 0.0° |
| C15 | C14 | C9 | H6 | 111.3° | 20.1° |
| C14 | C15 | N3 | H15 | 180.0° | 180.0° |
| C15 | C14 | C16 | H16 | 179.9° | 179.7° |
| C16 | C14 | C15 | N3 | 0.0° | 0.2° |
| C14 | C16 | N4 | H16 | 180.0° | 179.9° |
| C14 | C16 | N4 | N3 | 0.1° | 0.4° |
| C16 | C14 | C9 | H6 | 68.4° | 159.7° |
| C16 | C14 | C15 | H14 | 180.0° | 179.7° |
| C15 | N3 | N4 | C16 | 0.1° | 0.3° |
| C15 | N3 | N4 | H15 | 180.0° | 180.0° |
| C16 | N4 | N3 | H15 | 179.9° | 179.7° |
| N4 | N3 | C15 | H14 | 179.9° | 180.0° |
| N3 | N4 | C16 | H16 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H6 | C9 | C10 | H7 | 177.7° | 57.2° |
| H6 | C9 | C10 | H8 | 57.4° | 177.3° |
| H7 | C10 | C11 | H9 | 177.0° | 56.6° |
| H8 | C10 | C11 | H9 | 56.7° | 176.8° |
| H9 | C11 | C12 | H10 | 63.5° | 70.6° |
| H9 | C11 | C12 | H11 | 55.0° | 50.1° |
| H14 | C15 | N3 | H15 | 0.1° | 0.0° |
