6SI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | sing | 1.45Å | 1.23Å | |
| N2 | C | sing | 1.47Å | 1.52Å | |
| N1 | N | sing | 1.45Å | 1.21Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C1 | N3 | sing | 1.35Å | 1.36Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | N4 | sing | 1.33Å | 1.40Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N4 | C5 | doub | 1.29Å | 1.29Å | Aromatic |
| S1 | C5 | sing | 1.71Å | 1.73Å | Aromatic |
| C5 | N5 | sing | 1.39Å | 1.39Å | |
| N5 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O1 | doub | 1.21Å | 1.24Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | C11 | sing | 1.55Å | 1.53Å | |
| C8 | C9 | sing | 1.54Å | 1.50Å | |
| C9 | N6 | sing | 1.47Å | 1.46Å | |
| C11 | N6 | sing | 1.47Å | 1.44Å | |
| N6 | C10 | sing | 1.37Å | 1.38Å | |
| C10 | N7 | doub | 1.29Å | 1.26Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 1.01Å | 1.00Å | |
| N | H23 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N1 | H21 | sing | 1.01Å | 1.00Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C | 129.4° | 111.0° |
| N2 | N1 | N | 167.7° | 109.4° |
| N1 | N2 | H22 | 104.3° | 111.0° |
| N2 | N1 | H21 | 93.6° | 109.5° |
| N2 | N1 | H20 | 93.6° | 109.5° |
| N2 | C | C1 | 113.7° | 109.5° |
| N2 | C | H17 | 108.4° | 109.5° |
| N2 | C | H18 | 108.4° | 109.4° |
| C | N2 | H22 | 104.3° | 111.0° |
| N1 | N | H19 | 109.5° | 111.0° |
| N1 | N | H23 | 109.5° | 111.0° |
| N | N1 | H21 | 93.6° | 109.5° |
| N | N1 | H20 | 93.5° | 109.4° |
| C | C1 | O | 120.2° | 120.1° |
| C | C1 | N3 | 117.1° | 120.0° |
| C1 | C | H17 | 108.4° | 109.5° |
| C1 | C | H18 | 108.4° | 109.5° |
| O | C1 | N3 | 122.7° | 120.0° |
| C1 | N3 | C2 | 118.7° | 121.1° |
| C1 | N3 | C13 | 123.6° | 121.1° |
| N3 | C2 | C3 | 112.6° | 109.1° |
| C2 | N3 | C13 | 117.0° | 117.8° |
| N3 | C2 | H1 | 108.7° | 109.5° |
| N3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | C4 | 112.2° | 109.1° |
| C3 | C2 | H1 | 108.7° | 109.6° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C2 | C3 | H4 | 108.8° | 109.4° |
| N3 | C13 | C12 | 109.7° | 107.4° |
| N3 | C13 | H13 | 109.4° | 109.9° |
| N3 | C13 | H14 | 109.4° | 109.9° |
| C3 | C4 | C12 | 120.9° | 123.0° |
| C3 | C4 | N4 | 124.0° | 123.9° |
| C4 | C3 | H3 | 108.8° | 109.6° |
| C4 | C3 | H4 | 108.8° | 109.5° |
| C13 | C12 | C4 | 125.9° | 125.1° |
| C13 | C12 | S1 | 123.6° | 126.2° |
| C12 | C13 | H13 | 109.4° | 109.8° |
| C12 | C13 | H14 | 109.4° | 109.9° |
| C12 | C4 | N4 | 115.1° | 113.1° |
| C4 | C12 | S1 | 110.2° | 108.8° |
| C4 | N4 | C5 | 109.9° | 117.8° |
| C12 | S1 | C5 | 88.8° | 90.3° |
| N4 | C5 | S1 | 116.0° | 110.1° |
| N4 | C5 | N5 | 122.1° | 125.0° |
| S1 | C5 | N5 | 121.6° | 125.0° |
| C5 | N5 | C6 | 122.3° | 120.0° |
| C5 | N5 | H16 | 118.9° | 120.0° |
| N5 | C6 | O1 | 123.6° | 120.0° |
| N5 | C6 | C7 | 115.0° | 120.0° |
| C6 | N5 | H16 | 118.9° | 120.0° |
| O1 | C6 | C7 | 121.4° | 120.0° |
| C6 | C7 | C8 | 108.8° | 111.0° |
| C6 | C7 | C11 | 110.8° | 111.0° |
| C6 | C7 | H5 | 110.8° | 110.9° |
| C8 | C7 | C11 | 104.3° | 101.5° |
| C7 | C8 | C9 | 104.3° | 102.9° |
| C8 | C7 | H5 | 111.0° | 111.0° |
| C7 | C8 | H6 | 110.8° | 110.7° |
| C7 | C8 | H7 | 110.7° | 110.7° |
| C7 | C11 | N6 | 103.0° | 104.8° |
| C11 | C7 | H5 | 111.0° | 111.0° |
| C7 | C11 | H11 | 111.1° | 110.3° |
| C7 | C11 | H12 | 111.1° | 110.3° |
| C8 | C9 | N6 | 102.4° | 107.3° |
| C9 | C8 | H6 | 110.7° | 110.7° |
| C9 | C8 | H7 | 110.7° | 110.8° |
| C8 | C9 | H8 | 111.2° | 109.9° |
| C8 | C9 | H9 | 111.2° | 109.9° |
| C9 | N6 | C11 | 114.2° | 108.7° |
| C9 | N6 | C10 | 124.3° | 125.7° |
| N6 | C9 | H8 | 111.2° | 109.9° |
| N6 | C9 | H9 | 111.2° | 109.8° |
| C11 | N6 | C10 | 120.9° | 125.6° |
| N6 | C11 | H11 | 111.1° | 110.4° |
| N6 | C11 | H12 | 111.1° | 110.4° |
| N6 | C10 | N7 | 119.1° | 120.0° |
| N6 | C10 | H10 | 120.4° | 120.0° |
| N7 | C10 | H10 | 120.4° | 120.0° |
| C10 | N7 | H15 | 112.0° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.6° |
| H6 | C8 | H7 | 109.5° | 110.8° |
| H8 | C9 | H9 | 109.5° | 110.0° |
| H11 | C11 | H12 | 109.4° | 110.4° |
| H13 | C13 | H14 | 109.5° | 109.9° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | N | H23 | 109.5° | 111.0° |
| H21 | N1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C | H22 | 122.6° | 123.9° |
| N2 | N1 | N | H21 | 125.1° | 120.0° |
| N2 | N1 | N | H20 | 125.1° | 120.0° |
| N1 | N2 | C | C1 | 38.9° | 180.0° |
| N1 | N2 | C | H17 | 81.7° | 60.0° |
| N1 | N2 | C | H18 | 159.6° | 60.0° |
| N2 | N1 | N | H19 | 180.0° | 180.0° |
| N2 | N1 | N | H23 | 60.0° | 56.0° |
| N2 | N1 | H21 | H20 | 95.1° | 120.1° |
| C | N2 | N1 | N | 177.2° | 95.0° |
| N2 | C | C1 | H17 | 120.6° | 120.0° |
| N2 | C | C1 | H18 | 120.6° | 120.0° |
| N2 | C | C1 | O | 36.7° | 0.0° |
| N2 | C | C1 | N3 | 139.9° | 180.0° |
| N2 | C | H17 | H18 | 118.1° | 120.0° |
| C | N2 | N1 | H21 | 57.7° | 145.0° |
| C | N2 | N1 | H20 | 52.1° | 24.9° |
| N1 | N | H19 | H23 | 120.0° | 124.0° |
| N | N1 | N2 | H22 | 60.3° | 141.1° |
| N | N1 | H21 | H20 | 95.0° | 119.9° |
| C | C1 | O | N3 | 176.3° | 180.0° |
| C | C1 | N3 | C2 | 26.5° | 180.0° |
| C | C1 | N3 | C13 | 143.7° | 0.0° |
| C1 | C | H17 | H18 | 118.1° | 120.0° |
| C1 | C | N2 | H22 | 161.5° | 56.1° |
| O | C1 | N3 | C2 | 157.0° | 0.0° |
| O | C1 | N3 | C13 | 32.8° | 180.0° |
| O | C1 | C | H17 | 157.3° | 120.0° |
| O | C1 | C | H18 | 84.0° | 120.0° |
| C1 | N3 | C2 | C13 | 170.8° | 180.0° |
| C1 | N3 | C2 | C3 | 132.0° | 115.4° |
| C1 | N3 | C13 | C12 | 149.7° | 136.7° |
| C1 | N3 | C2 | H1 | 107.5° | 4.6° |
| C1 | N3 | C2 | H2 | 11.6° | 124.7° |
| C1 | N3 | C13 | H13 | 29.6° | 103.9° |
| C1 | N3 | C13 | H14 | 90.3° | 17.1° |
| N3 | C1 | C | H17 | 19.3° | 60.0° |
| N3 | C1 | C | H18 | 99.5° | 60.0° |
| N3 | C2 | C3 | H1 | 120.4° | 119.9° |
| N3 | C2 | C3 | H2 | 120.5° | 119.9° |
| N3 | C2 | C3 | C4 | 38.6° | 46.9° |
| C2 | N3 | C13 | C12 | 40.0° | 43.3° |
| N3 | C2 | H1 | H2 | 118.6° | 120.2° |
| N3 | C2 | C3 | H3 | 159.0° | 166.8° |
| N3 | C2 | C3 | H4 | 81.8° | 73.0° |
| C2 | N3 | C13 | H13 | 160.0° | 76.1° |
| C2 | N3 | C13 | H14 | 80.0° | 162.8° |
| C3 | C2 | N3 | C13 | 57.1° | 64.6° |
| C2 | C3 | C4 | H3 | 120.4° | 119.9° |
| C2 | C3 | C4 | H4 | 120.4° | 119.8° |
| C2 | C3 | C4 | C12 | 9.2° | 19.0° |
| C2 | C3 | C4 | N4 | 171.6° | 161.1° |
| C3 | C2 | H1 | H2 | 118.6° | 120.2° |
| C2 | C3 | H3 | H4 | 118.8° | 120.1° |
| N3 | C13 | C12 | H13 | 120.0° | 119.4° |
| N3 | C13 | C12 | H14 | 120.0° | 119.5° |
| N3 | C13 | C12 | C4 | 8.1° | 10.4° |
| N3 | C13 | C12 | S1 | 164.9° | 169.7° |
| C13 | N3 | C2 | H1 | 63.3° | 175.5° |
| C13 | N3 | C2 | H2 | 177.6° | 55.3° |
| N3 | C13 | H13 | H14 | 119.9° | 121.1° |
| C3 | C4 | C12 | C13 | 6.3° | 0.3° |
| C3 | C4 | C12 | N4 | 179.2° | 179.9° |
| C3 | C4 | C12 | S1 | 179.9° | 179.7° |
| C3 | C4 | N4 | C5 | 179.5° | 179.8° |
| C4 | C3 | C2 | H1 | 81.9° | 166.8° |
| C4 | C3 | C2 | H2 | 159.0° | 73.0° |
| C4 | C3 | H3 | H4 | 118.8° | 120.2° |
| C13 | C12 | C4 | S1 | 173.8° | 179.9° |
| C13 | C12 | C4 | N4 | 173.0° | 179.8° |
| C13 | C12 | S1 | C5 | 173.8° | 179.8° |
| C12 | C13 | H13 | H14 | 119.9° | 121.0° |
| C12 | C4 | N4 | C5 | 1.4° | 0.1° |
| C4 | C12 | S1 | C5 | 0.2° | 0.1° |
| C12 | C4 | C3 | H3 | 129.6° | 138.9° |
| C12 | C4 | C3 | H4 | 111.2° | 100.8° |
| C4 | C12 | C13 | H13 | 128.1° | 109.1° |
| C4 | C12 | C13 | H14 | 111.9° | 129.9° |
| N4 | C4 | C12 | S1 | 0.9° | 0.2° |
| C4 | N4 | C5 | S1 | 1.2° | 0.0° |
| C4 | N4 | C5 | N5 | 173.0° | 180.0° |
| N4 | C4 | C3 | H3 | 51.2° | 41.2° |
| N4 | C4 | C3 | H4 | 68.0° | 79.1° |
| C12 | S1 | C5 | N4 | 0.7° | 0.1° |
| C12 | S1 | C5 | N5 | 173.6° | 180.0° |
| S1 | C12 | C13 | H13 | 44.9° | 70.8° |
| S1 | C12 | C13 | H14 | 75.0° | 50.2° |
| N4 | C5 | S1 | N5 | 174.3° | 180.0° |
| N4 | C5 | N5 | C6 | 169.8° | 180.0° |
| N4 | C5 | N5 | H16 | 10.2° | 0.1° |
| S1 | C5 | N5 | C6 | 4.2° | 0.0° |
| S1 | C5 | N5 | H16 | 175.8° | 179.9° |
| C5 | N5 | C6 | H16 | 180.0° | 179.9° |
| C5 | N5 | C6 | O1 | 4.6° | 0.1° |
| C5 | N5 | C6 | C7 | 178.2° | 180.0° |
| N5 | C6 | O1 | C7 | 177.1° | 179.9° |
| N5 | C6 | C7 | C8 | 105.0° | 180.0° |
| N5 | C6 | C7 | C11 | 140.9° | 67.9° |
| N5 | C6 | C7 | H5 | 17.3° | 56.0° |
| O1 | C6 | C7 | C8 | 72.4° | 0.1° |
| O1 | C6 | C7 | C11 | 41.8° | 112.2° |
| O1 | C6 | C7 | H5 | 165.4° | 123.8° |
| O1 | C6 | N5 | H16 | 175.5° | 180.0° |
| C6 | C7 | C8 | C11 | 118.3° | 118.0° |
| C6 | C7 | C8 | H5 | 122.2° | 123.9° |
| C6 | C7 | C11 | H5 | 123.5° | 123.9° |
| C6 | C7 | C8 | C9 | 84.3° | 153.6° |
| C6 | C7 | C11 | N6 | 95.0° | 155.1° |
| C6 | C7 | C8 | H6 | 156.5° | 88.1° |
| C6 | C7 | C8 | H7 | 34.8° | 35.2° |
| C6 | C7 | C11 | H11 | 23.9° | 36.2° |
| C6 | C7 | C11 | H12 | 146.0° | 86.0° |
| C7 | C6 | N5 | H16 | 1.8° | 0.1° |
| C8 | C7 | C11 | H5 | 119.5° | 118.1° |
| C7 | C8 | C9 | H6 | 119.2° | 118.3° |
| C7 | C8 | C9 | H7 | 119.2° | 118.4° |
| C7 | C8 | C9 | N6 | 31.7° | 22.2° |
| C8 | C7 | C11 | N6 | 21.9° | 37.0° |
| C7 | C8 | H6 | H7 | 122.4° | 123.2° |
| C7 | C8 | C9 | H8 | 150.6° | 97.2° |
| C7 | C8 | C9 | H9 | 87.1° | 141.6° |
| C8 | C7 | C11 | H11 | 140.9° | 81.9° |
| C8 | C7 | C11 | H12 | 97.0° | 155.9° |
| C11 | C7 | C8 | C9 | 33.9° | 35.5° |
| C7 | C11 | N6 | C9 | 2.0° | 24.1° |
| C7 | C11 | N6 | H11 | 119.0° | 118.8° |
| C7 | C11 | N6 | H12 | 119.0° | 118.8° |
| C7 | C11 | N6 | C10 | 173.7° | 155.9° |
| C11 | C7 | C8 | H6 | 85.2° | 153.9° |
| C11 | C7 | C8 | H7 | 153.1° | 82.9° |
| C7 | C11 | H11 | H12 | 123.0° | 122.2° |
| C8 | C9 | N6 | H8 | 118.9° | 119.5° |
| C8 | C9 | N6 | H9 | 118.9° | 119.4° |
| C8 | C9 | N6 | C11 | 19.0° | 1.0° |
| C8 | C9 | N6 | C10 | 152.4° | 179.0° |
| C9 | C8 | C7 | H5 | 153.5° | 82.5° |
| C9 | C8 | H6 | H7 | 122.4° | 123.3° |
| C8 | C9 | H8 | H9 | 123.3° | 121.1° |
| C9 | N6 | C11 | C10 | 171.7° | 180.0° |
| C9 | N6 | C10 | N7 | 179.0° | 0.0° |
| N6 | C9 | C8 | H6 | 87.5° | 140.5° |
| N6 | C9 | C8 | H7 | 150.9° | 96.1° |
| N6 | C9 | H8 | H9 | 123.3° | 121.0° |
| C9 | N6 | C10 | H10 | 1.0° | 180.0° |
| C9 | N6 | C11 | H11 | 121.0° | 94.7° |
| C9 | N6 | C11 | H12 | 116.9° | 143.0° |
| C11 | N6 | C10 | N7 | 10.1° | 179.9° |
| N6 | C11 | C7 | H5 | 141.5° | 81.0° |
| C11 | N6 | C9 | H8 | 137.9° | 120.5° |
| C11 | N6 | C9 | H9 | 99.9° | 118.4° |
| C11 | N6 | C10 | H10 | 169.9° | 0.0° |
| N6 | C11 | H11 | H12 | 123.0° | 122.4° |
| N6 | C10 | N7 | H10 | 180.0° | 180.0° |
| C10 | N6 | C9 | H8 | 33.5° | 59.5° |
| C10 | N6 | C9 | H9 | 88.8° | 61.6° |
| C10 | N6 | C11 | H11 | 67.3° | 85.3° |
| C10 | N6 | C11 | H12 | 54.8° | 37.1° |
| N6 | C10 | N7 | H15 | 180.0° | 180.0° |
| H1 | C2 | C3 | H3 | 38.5° | 73.3° |
| H1 | C2 | C3 | H4 | 157.7° | 46.9° |
| H2 | C2 | C3 | H3 | 80.6° | 46.9° |
| H2 | C2 | C3 | H4 | 38.6° | 167.1° |
| H5 | C7 | C8 | H6 | 34.3° | 35.8° |
| H5 | C7 | C8 | H7 | 87.4° | 159.0° |
| H5 | C7 | C11 | H11 | 99.6° | 160.1° |
| H5 | C7 | C11 | H12 | 22.5° | 37.8° |
| H6 | C8 | C9 | H8 | 31.4° | 21.1° |
| H6 | C8 | C9 | H9 | 153.7° | 100.1° |
| H7 | C8 | C9 | H8 | 90.2° | 144.4° |
| H7 | C8 | C9 | H9 | 32.1° | 23.2° |
| H10 | C10 | N7 | H15 | 0.0° | 0.0° |
| H17 | C | N2 | H22 | 40.9° | 63.9° |
| H18 | C | N2 | H22 | 77.9° | 176.1° |
| H19 | N | N1 | H21 | 54.9° | 59.9° |
| H19 | N | N1 | H20 | 54.9° | 60.0° |
| H23 | N | N1 | H21 | 174.9° | 176.1° |
| H23 | N | N1 | H20 | 65.1° | 64.0° |
| H22 | N2 | N1 | H21 | 64.8° | 21.1° |
| H22 | N2 | N1 | H20 | 174.6° | 99.0° |
