SYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N4 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.54Å | 1.51Å | |
| C14 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.31Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C7 | 108.6° | 110.3° |
| N4 | N3 | N2 | 108.0° | 109.5° |
| N4 | C7 | C8 | 130.7° | 133.1° |
| N4 | C7 | C12 | 108.6° | 107.7° |
| N3 | N2 | C12 | 110.3° | 106.5° |
| N3 | N2 | C6 | 120.7° | 126.8° |
| C7 | C8 | C9 | 116.7° | 119.8° |
| C8 | C7 | C12 | 120.7° | 119.2° |
| C7 | C8 | H8 | 121.7° | 120.1° |
| C8 | C9 | C10 | 122.2° | 120.7° |
| C9 | C8 | H8 | 121.6° | 120.1° |
| C8 | C9 | H9 | 118.9° | 119.7° |
| C7 | C12 | N2 | 104.3° | 106.1° |
| C7 | C12 | C11 | 122.6° | 119.9° |
| C9 | C10 | C11 | 121.9° | 120.6° |
| C10 | C9 | H9 | 118.9° | 119.6° |
| C9 | C10 | H10 | 119.0° | 119.7° |
| C12 | N2 | C6 | 128.8° | 126.7° |
| N2 | C12 | C11 | 133.0° | 134.0° |
| N2 | C6 | C5 | 111.1° | 109.5° |
| N2 | C6 | H5 | 109.1° | 109.4° |
| N2 | C6 | H6 | 109.1° | 109.5° |
| C12 | C11 | C10 | 115.9° | 119.8° |
| C12 | C11 | H7 | 122.1° | 120.1° |
| C6 | C5 | O1 | 118.9° | 120.0° |
| C6 | C5 | N1 | 120.0° | 120.0° |
| C5 | C6 | H5 | 109.0° | 109.4° |
| C5 | C6 | H6 | 109.1° | 109.5° |
| C10 | C11 | H7 | 122.0° | 120.1° |
| C11 | C10 | H10 | 119.0° | 119.7° |
| O1 | C5 | N1 | 121.0° | 120.0° |
| C5 | N1 | C13 | 123.0° | 120.4° |
| C5 | N1 | C4 | 123.3° | 120.4° |
| C13 | N1 | C4 | 113.7° | 119.3° |
| N1 | C13 | C14 | 108.4° | 108.7° |
| N1 | C13 | H11 | 109.8° | 109.6° |
| N1 | C13 | H12 | 109.7° | 109.9° |
| N1 | C4 | C3 | 110.9° | 108.9° |
| N1 | C4 | H1 | 109.1° | 109.6° |
| N1 | C4 | H2 | 109.1° | 109.6° |
| C13 | C14 | C2 | 110.6° | 108.4° |
| C13 | C14 | H3 | 109.2° | 109.7° |
| C13 | C14 | H4 | 109.2° | 109.7° |
| C14 | C13 | H11 | 109.8° | 109.6° |
| C14 | C13 | H12 | 109.7° | 109.6° |
| C14 | C2 | C3 | 111.8° | 118.4° |
| C14 | C2 | C1 | 123.4° | 120.8° |
| C2 | C14 | H3 | 109.2° | 109.6° |
| C2 | C14 | H4 | 109.2° | 109.8° |
| C4 | C3 | C2 | 110.1° | 108.4° |
| C3 | C4 | H1 | 109.1° | 109.6° |
| C3 | C4 | H2 | 109.1° | 109.6° |
| C4 | C3 | H13 | 109.3° | 109.7° |
| C4 | C3 | H14 | 109.3° | 109.7° |
| C3 | C2 | C1 | 124.7° | 120.8° |
| C2 | C3 | H13 | 109.3° | 109.7° |
| C2 | C3 | H14 | 109.3° | 109.7° |
| C2 | C1 | H15 | 120.0° | 120.0° |
| C2 | C1 | H16 | 120.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H3 | C14 | H4 | 109.5° | 109.7° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.6° |
| H13 | C3 | H14 | 109.5° | 109.7° |
| H15 | C1 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C7 | C8 | 179.0° | 180.0° |
| N3 | N4 | C7 | C12 | 1.0° | 0.0° |
| N4 | N3 | N2 | C12 | 4.4° | 0.0° |
| N4 | N3 | N2 | C6 | 179.7° | 180.0° |
| C7 | N4 | N3 | N2 | 3.2° | 0.0° |
| N4 | C7 | C8 | C12 | 180.0° | 180.0° |
| N4 | C7 | C8 | C9 | 178.9° | 179.7° |
| N4 | C7 | C12 | N2 | 1.6° | 0.0° |
| N4 | C7 | C12 | C11 | 178.3° | 179.9° |
| N4 | C7 | C8 | H8 | 1.1° | 0.0° |
| N3 | N2 | C12 | C7 | 3.6° | 0.0° |
| N3 | N2 | C12 | C6 | 175.5° | 180.0° |
| N3 | N2 | C12 | C11 | 179.7° | 179.9° |
| N3 | N2 | C6 | C5 | 98.5° | 90.0° |
| N3 | N2 | C6 | H5 | 141.3° | 150.0° |
| N3 | N2 | C6 | H6 | 21.8° | 30.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C12 | N2 | 178.4° | 180.0° |
| C8 | C7 | C12 | C11 | 1.7° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | C12 | 1.1° | 0.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C7 | C12 | N2 | C11 | 176.1° | 179.9° |
| C7 | C12 | N2 | C6 | 179.1° | 180.0° |
| C7 | C12 | C11 | C10 | 1.3° | 0.4° |
| C7 | C12 | C11 | H7 | 178.7° | 180.0° |
| C12 | C7 | C8 | H8 | 178.9° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H7 | 179.7° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C12 | N2 | C6 | C5 | 86.4° | 89.9° |
| N2 | C12 | C11 | C10 | 176.8° | 179.7° |
| C12 | N2 | C6 | H5 | 33.8° | 30.0° |
| C12 | N2 | C6 | H6 | 153.3° | 150.0° |
| N2 | C12 | C11 | H7 | 3.2° | 0.0° |
| C6 | N2 | C12 | C11 | 4.8° | 0.0° |
| N2 | C6 | C5 | H5 | 120.2° | 119.9° |
| N2 | C6 | C5 | H6 | 120.2° | 120.0° |
| N2 | C6 | C5 | O1 | 2.3° | 0.0° |
| N2 | C6 | C5 | N1 | 179.5° | 180.0° |
| N2 | C6 | H5 | H6 | 119.3° | 120.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.7° | 179.7° |
| C6 | C5 | O1 | N1 | 177.2° | 180.0° |
| C6 | C5 | N1 | C13 | 4.1° | 180.0° |
| C6 | C5 | N1 | C4 | 177.2° | 0.1° |
| C5 | C6 | H5 | H6 | 119.3° | 120.0° |
| C11 | C10 | C9 | H9 | 179.7° | 179.7° |
| O1 | C5 | N1 | C13 | 178.8° | 0.1° |
| O1 | C5 | N1 | C4 | 0.1° | 180.0° |
| O1 | C5 | C6 | H5 | 117.9° | 119.9° |
| O1 | C5 | C6 | H6 | 122.6° | 120.0° |
| C5 | N1 | C13 | C4 | 178.8° | 179.9° |
| C5 | N1 | C13 | C14 | 119.4° | 122.6° |
| C5 | N1 | C4 | C3 | 121.2° | 122.4° |
| C5 | N1 | C4 | H1 | 1.0° | 117.8° |
| C5 | N1 | C4 | H2 | 118.6° | 2.5° |
| N1 | C5 | C6 | H5 | 59.3° | 60.0° |
| N1 | C5 | C6 | H6 | 60.2° | 60.0° |
| C5 | N1 | C13 | H11 | 120.7° | 117.7° |
| C5 | N1 | C13 | H12 | 0.4° | 2.7° |
| N1 | C13 | C14 | H11 | 119.8° | 119.7° |
| N1 | C13 | C14 | H12 | 119.8° | 120.1° |
| N1 | C13 | C14 | C2 | 57.7° | 49.3° |
| C13 | N1 | C4 | C3 | 57.6° | 57.7° |
| C13 | N1 | C4 | H1 | 177.8° | 62.1° |
| C13 | N1 | C4 | H2 | 62.6° | 177.6° |
| N1 | C13 | C14 | H3 | 177.9° | 70.3° |
| N1 | C13 | C14 | H4 | 62.4° | 169.1° |
| N1 | C13 | H11 | H12 | 120.5° | 120.6° |
| C4 | N1 | C13 | C14 | 59.4° | 57.5° |
| N1 | C4 | C3 | H1 | 120.2° | 119.9° |
| N1 | C4 | C3 | H2 | 120.2° | 119.8° |
| N1 | C4 | C3 | C2 | 52.6° | 49.5° |
| N1 | C4 | H1 | H2 | 119.3° | 120.3° |
| C4 | N1 | C13 | H11 | 60.4° | 62.2° |
| C4 | N1 | C13 | H12 | 179.2° | 177.4° |
| N1 | C4 | C3 | H13 | 67.5° | 169.3° |
| N1 | C4 | C3 | H14 | 172.6° | 70.2° |
| C13 | C14 | C2 | H3 | 120.2° | 119.7° |
| C13 | C14 | C2 | H4 | 120.2° | 119.8° |
| C13 | C14 | C2 | C3 | 56.7° | 52.9° |
| C13 | C14 | C2 | C1 | 119.3° | 127.1° |
| C13 | C14 | H3 | H4 | 119.5° | 120.6° |
| C14 | C13 | H11 | H12 | 120.5° | 120.2° |
| C14 | C2 | C3 | C4 | 53.3° | 53.0° |
| C14 | C2 | C3 | C1 | 175.9° | 180.0° |
| C2 | C14 | H3 | H4 | 119.4° | 120.6° |
| C2 | C14 | C13 | H11 | 62.1° | 70.4° |
| C2 | C14 | C13 | H12 | 177.6° | 169.4° |
| C14 | C2 | C3 | H13 | 66.8° | 172.7° |
| C14 | C2 | C3 | H14 | 173.4° | 66.8° |
| C14 | C2 | C1 | H15 | 175.5° | 0.0° |
| C14 | C2 | C1 | H16 | 4.5° | 180.0° |
| C4 | C3 | C2 | H13 | 120.1° | 119.7° |
| C4 | C3 | C2 | H14 | 120.1° | 119.8° |
| C4 | C3 | C2 | C1 | 122.6° | 127.0° |
| C3 | C4 | H1 | H2 | 119.4° | 120.3° |
| C4 | C3 | H13 | H14 | 119.7° | 120.5° |
| C2 | C3 | C4 | H1 | 172.8° | 70.4° |
| C2 | C3 | C4 | H2 | 67.7° | 169.3° |
| C3 | C2 | C14 | H3 | 176.9° | 66.8° |
| C3 | C2 | C14 | H4 | 63.5° | 172.7° |
| C2 | C3 | H13 | H14 | 119.7° | 120.5° |
| C3 | C2 | C1 | H15 | 0.0° | 179.9° |
| C3 | C2 | C1 | H16 | 180.0° | 0.0° |
| C1 | C2 | C14 | H3 | 0.9° | 113.2° |
| C1 | C2 | C14 | H4 | 120.6° | 7.3° |
| C1 | C2 | C3 | H13 | 117.3° | 7.3° |
| C1 | C2 | C3 | H14 | 2.5° | 113.2° |
| C2 | C1 | H15 | H16 | 180.0° | 179.9° |
| H1 | C4 | C3 | H13 | 52.7° | 49.4° |
| H1 | C4 | C3 | H14 | 67.1° | 169.9° |
| H2 | C4 | C3 | H13 | 172.2° | 70.9° |
| H2 | C4 | C3 | H14 | 52.4° | 49.6° |
| H3 | C14 | C13 | H11 | 58.1° | 170.0° |
| H3 | C14 | C13 | H12 | 62.3° | 49.8° |
| H4 | C14 | C13 | H11 | 177.7° | 49.4° |
| H4 | C14 | C13 | H12 | 57.4° | 70.8° |
| H7 | C11 | C10 | H10 | 0.3° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.3° |
| H9 | C9 | C10 | H10 | 0.2° | 0.3° |
