SY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.46Å | 1.46Å | |
| C15 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| N5 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| C11 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C11 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.49Å | 1.47Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| N4 | O3 | sing | 1.21Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.46Å | 1.45Å | |
| N3 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| O3 | C13 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 111.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C2 | N1 | C3 | 123.1° | 120.0° |
| N1 | C2 | H4 | 108.9° | 109.5° |
| N1 | C2 | H5 | 108.9° | 109.4° |
| C2 | N1 | H6 | 118.4° | 120.0° |
| N1 | C3 | O1 | 122.9° | 120.0° |
| N1 | C3 | C4 | 117.0° | 120.0° |
| C3 | N1 | H6 | 118.4° | 120.0° |
| O1 | C3 | C4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 110.0° | 109.4° |
| C3 | C4 | N2 | 114.8° | 109.5° |
| C3 | C4 | H7 | 106.4° | 109.4° |
| C5 | C4 | N2 | 111.4° | 109.5° |
| C5 | C4 | H7 | 106.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | N2 | C6 | 120.9° | 120.0° |
| N2 | C4 | H7 | 107.2° | 109.5° |
| C4 | N2 | H11 | 119.6° | 120.0° |
| N5 | C15 | C9 | 110.7° | 108.1° |
| C15 | N5 | N3 | 105.6° | 108.5° |
| N5 | C15 | H21 | 124.7° | 125.9° |
| C15 | C9 | C10 | 126.1° | 126.2° |
| C15 | C9 | C8 | 105.0° | 107.6° |
| C9 | C15 | H21 | 124.6° | 126.0° |
| C12 | C11 | N4 | 120.0° | 126.9° |
| C12 | C11 | C10 | 129.8° | 126.8° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.4° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| N5 | N3 | C7 | 120.3° | 125.9° |
| N5 | N3 | C8 | 111.5° | 108.2° |
| N2 | C6 | C7 | 117.4° | 120.0° |
| N2 | C6 | O2 | 122.8° | 120.0° |
| C6 | N2 | H11 | 119.5° | 120.0° |
| N4 | C11 | C10 | 110.2° | 106.3° |
| C11 | N4 | O3 | 106.5° | 111.9° |
| C11 | C10 | C9 | 117.7° | 128.1° |
| C11 | C10 | C13 | 105.8° | 103.7° |
| C10 | C9 | C8 | 128.3° | 126.2° |
| C9 | C10 | C13 | 136.3° | 128.2° |
| C9 | C8 | N3 | 106.9° | 107.6° |
| C9 | C8 | H14 | 126.5° | 126.2° |
| N4 | O3 | C13 | 109.1° | 111.8° |
| C7 | N3 | C8 | 127.8° | 125.9° |
| N3 | C7 | C6 | 116.0° | 109.5° |
| N3 | C7 | H13 | 107.8° | 109.5° |
| N3 | C7 | H12 | 107.8° | 109.5° |
| N3 | C8 | H14 | 126.5° | 126.2° |
| C7 | C6 | O2 | 119.6° | 120.0° |
| C6 | C7 | H13 | 107.8° | 109.5° |
| C6 | C7 | H12 | 107.8° | 109.5° |
| C10 | C13 | O3 | 108.3° | 106.3° |
| C10 | C13 | C14 | 135.2° | 126.8° |
| O3 | C13 | C14 | 116.6° | 126.9° |
| C13 | C14 | H18 | 109.5° | 109.4° |
| C13 | C14 | H19 | 109.5° | 109.4° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H13 | C7 | H12 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H10 | C5 | H8 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H4 | 120.3° | 120.1° |
| C1 | C2 | N1 | H5 | 120.3° | 120.0° |
| C1 | C2 | N1 | C3 | 162.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.0° | 120.0° |
| C1 | C2 | N1 | H6 | 17.9° | 0.0° |
| C2 | N1 | C3 | H6 | 180.0° | 180.0° |
| C2 | N1 | C3 | O1 | 20.9° | 0.0° |
| C2 | N1 | C3 | C4 | 155.3° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H4 | H5 | 119.0° | 119.9° |
| N1 | C3 | O1 | C4 | 176.1° | 180.0° |
| N1 | C3 | C4 | C5 | 34.4° | 60.0° |
| N1 | C3 | C4 | N2 | 92.2° | 180.0° |
| C3 | N1 | C2 | H4 | 41.8° | 60.0° |
| C3 | N1 | C2 | H5 | 77.6° | 60.0° |
| N1 | C3 | C4 | H7 | 149.4° | 60.0° |
| O1 | C3 | C4 | C5 | 141.9° | 120.0° |
| O1 | C3 | C4 | N2 | 91.4° | 0.0° |
| O1 | C3 | N1 | H6 | 159.1° | 180.0° |
| O1 | C3 | C4 | H7 | 27.0° | 120.0° |
| C3 | C4 | C5 | N2 | 128.5° | 120.0° |
| C3 | C4 | C5 | H7 | 114.9° | 120.0° |
| C3 | C4 | N2 | H7 | 118.0° | 120.0° |
| C3 | C4 | N2 | C6 | 131.4° | 155.0° |
| C4 | C3 | N1 | H6 | 24.7° | 0.1° |
| C3 | C4 | C5 | H10 | 180.0° | 60.0° |
| C3 | C4 | C5 | H8 | 60.0° | 180.0° |
| C3 | C4 | C5 | H9 | 60.0° | 60.0° |
| C3 | C4 | N2 | H11 | 48.6° | 24.9° |
| C5 | C4 | N2 | H7 | 116.1° | 120.1° |
| C5 | C4 | N2 | C6 | 102.7° | 85.1° |
| C4 | C5 | H10 | H8 | 120.0° | 120.0° |
| C4 | C5 | H10 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| C5 | C4 | N2 | H11 | 77.4° | 95.0° |
| C4 | N2 | C6 | H11 | 180.0° | 179.9° |
| C4 | N2 | C6 | C7 | 165.6° | 180.0° |
| C4 | N2 | C6 | O2 | 9.5° | 0.0° |
| N2 | C4 | C5 | H10 | 51.4° | 180.0° |
| N2 | C4 | C5 | H8 | 68.5° | 60.0° |
| N2 | C4 | C5 | H9 | 171.5° | 59.9° |
| N5 | C15 | C9 | H21 | 180.0° | 179.6° |
| N5 | C15 | C9 | C10 | 174.3° | 180.0° |
| N5 | C15 | C9 | C8 | 2.7° | 0.0° |
| C15 | N5 | N3 | C7 | 176.5° | 179.8° |
| C15 | N5 | N3 | C8 | 3.1° | 0.4° |
| C9 | C15 | N5 | N3 | 0.1° | 0.3° |
| C15 | C9 | C10 | C11 | 47.8° | 115.4° |
| C15 | C9 | C10 | C8 | 169.6° | 179.9° |
| C15 | C9 | C8 | N3 | 4.5° | 0.2° |
| C15 | C9 | C10 | C13 | 136.6° | 65.0° |
| C15 | C9 | C8 | H14 | 175.5° | 180.0° |
| C12 | C11 | N4 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 3.1° | 0.1° |
| C12 | C11 | N4 | O3 | 179.7° | 179.9° |
| C12 | C11 | C10 | C13 | 179.9° | 179.7° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 119.9° |
| C11 | C12 | H16 | H17 | 120.0° | 119.9° |
| N5 | N3 | C8 | C9 | 4.9° | 0.4° |
| N5 | N3 | C7 | C8 | 172.2° | 179.8° |
| N5 | N3 | C7 | C6 | 65.9° | 54.8° |
| N5 | N3 | C7 | H13 | 55.0° | 174.8° |
| N5 | N3 | C7 | H12 | 173.1° | 65.2° |
| N5 | N3 | C8 | H14 | 175.1° | 179.8° |
| N3 | N5 | C15 | H21 | 179.9° | 179.9° |
| N2 | C6 | C7 | N3 | 52.2° | 180.0° |
| N2 | C6 | C7 | O2 | 175.3° | 180.0° |
| N2 | C6 | C7 | H13 | 68.8° | 60.0° |
| N2 | C6 | C7 | H12 | 173.1° | 59.9° |
| C6 | N2 | C4 | H7 | 13.5° | 35.0° |
| N4 | C11 | C10 | C9 | 177.4° | 180.0° |
| N4 | C11 | C10 | C13 | 0.6° | 0.3° |
| C11 | N4 | O3 | C13 | 0.4° | 0.0° |
| N4 | C11 | C12 | H15 | 0.0° | 90.0° |
| N4 | C11 | C12 | H16 | 120.0° | 149.9° |
| N4 | C11 | C12 | H17 | 120.0° | 30.0° |
| C11 | C10 | C9 | C13 | 175.5° | 179.6° |
| C11 | C10 | C9 | C8 | 121.8° | 64.7° |
| C10 | C11 | N4 | O3 | 0.1° | 0.2° |
| C11 | C10 | C13 | O3 | 0.8° | 0.3° |
| C11 | C10 | C13 | C14 | 179.0° | 179.7° |
| C10 | C11 | C12 | H15 | 179.5° | 90.0° |
| C10 | C11 | C12 | H16 | 60.5° | 30.1° |
| C10 | C11 | C12 | H17 | 59.5° | 150.0° |
| C10 | C9 | C8 | N3 | 175.8° | 179.7° |
| C9 | C10 | C13 | O3 | 176.7° | 180.0° |
| C9 | C10 | C13 | C14 | 3.1° | 0.1° |
| C10 | C9 | C8 | H14 | 4.2° | 0.1° |
| C10 | C9 | C15 | H21 | 5.7° | 0.4° |
| C9 | C8 | N3 | C7 | 177.7° | 179.8° |
| C9 | C8 | N3 | H14 | 180.0° | 179.8° |
| C8 | C9 | C10 | C13 | 53.8° | 114.9° |
| C8 | C9 | C15 | H21 | 177.2° | 179.7° |
| N4 | O3 | C13 | C10 | 0.7° | 0.2° |
| N4 | O3 | C13 | C14 | 179.1° | 179.8° |
| N3 | C7 | C6 | H13 | 120.9° | 120.1° |
| N3 | C7 | C6 | H12 | 120.9° | 120.0° |
| N3 | C7 | C6 | O2 | 132.6° | 0.0° |
| N3 | C7 | H13 | H12 | 117.0° | 120.0° |
| C7 | N3 | C8 | H14 | 2.3° | 0.0° |
| C8 | N3 | C7 | C6 | 121.8° | 125.0° |
| C8 | N3 | C7 | H13 | 117.2° | 4.9° |
| C8 | N3 | C7 | H12 | 0.9° | 115.0° |
| C6 | C7 | H13 | H12 | 117.1° | 120.0° |
| C7 | C6 | N2 | H11 | 14.4° | 0.1° |
| O2 | C6 | C7 | H13 | 106.5° | 120.1° |
| O2 | C6 | C7 | H12 | 11.7° | 120.0° |
| O2 | C6 | N2 | H11 | 170.5° | 180.0° |
| C10 | C13 | O3 | C14 | 179.8° | 179.9° |
| C10 | C13 | C14 | H18 | 179.8° | 90.0° |
| C10 | C13 | C14 | H19 | 60.2° | 150.0° |
| C10 | C13 | C14 | H20 | 59.8° | 30.0° |
| O3 | C13 | C14 | H18 | 0.0° | 90.0° |
| O3 | C13 | C14 | H19 | 120.0° | 30.0° |
| O3 | C13 | C14 | H20 | 120.0° | 150.1° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H20 | 120.0° | 120.0° |
| C13 | C14 | H19 | H20 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 60.1° |
| H1 | C1 | C2 | H5 | 59.7° | 180.0° |
| H2 | C1 | C2 | H4 | 60.4° | 180.0° |
| H2 | C1 | C2 | H5 | 179.7° | 60.0° |
| H3 | C1 | C2 | H4 | 179.7° | 60.0° |
| H3 | C1 | C2 | H5 | 60.3° | 60.0° |
| H4 | C2 | N1 | H6 | 138.3° | 120.1° |
| H5 | C2 | N1 | H6 | 102.4° | 120.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.1° |
| H18 | C14 | H19 | H20 | 120.0° | 120.0° |
| H7 | C4 | C5 | H10 | 65.1° | 60.0° |
| H7 | C4 | C5 | H8 | 174.9° | 60.0° |
| H7 | C4 | C5 | H9 | 54.9° | 180.0° |
| H7 | C4 | N2 | H11 | 166.5° | 144.9° |
| H10 | C5 | H8 | H9 | 120.0° | 120.0° |
