SY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| N1 | HN11 | sing | 1.00Å | 1.00Å | |
| N1 | HN12 | sing | 1.00Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.10Å | 1.10Å | |
| C5 | N6 | sing | 1.46Å | 1.47Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C7 | N6 | sing | 1.46Å | 1.45Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | N18 | sing | 1.41Å | 1.37Å | |
| C8 | N9 | doub | 1.31Å | 1.36Å | |
| C8 | N6 | sing | 1.35Å | 1.43Å | |
| C10 | C15 | doub | 1.40Å | 1.39Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | |
| C10 | N9 | sing | 1.40Å | 1.35Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C15 | C14 | sing | 1.40Å | 1.39Å | |
| C15 | C16 | sing | 1.48Å | 1.48Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | |
| C20 | C19 | sing | 1.50Å | 1.53Å | |
| C20 | C25 | doub | 1.39Å | 1.40Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C24 | C23 | doub | 1.39Å | 1.40Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C26 | C25 | sing | 1.43Å | 1.29Å | |
| C26 | N27 | trip | 1.16Å | 1.16Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C19 | N18 | sing | 1.46Å | 1.48Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N18 | C16 | sing | 1.40Å | 1.35Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| C16 | O17 | doub | 1.23Å | 1.26Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.5° | 118.0° |
| C2 | N1 | HN12 | 109.5° | 118.0° |
| N1 | C2 | C7 | 99.3° | 109.9° |
| N1 | C2 | C3 | 100.4° | 110.7° |
| N1 | C2 | H2 | 121.3° | 108.0° |
| HN11 | N1 | HN12 | 109.4° | 122.6° |
| C5 | C4 | C3 | 109.7° | 111.3° |
| C5 | C4 | H41 | 109.4° | 109.9° |
| C5 | C4 | H42 | 109.3° | 109.5° |
| C4 | C5 | N6 | 108.6° | 109.9° |
| C4 | C5 | H51 | 109.7° | 110.4° |
| C4 | C5 | H52 | 109.9° | 109.4° |
| C3 | C4 | H41 | 109.4° | 109.9° |
| C3 | C4 | H42 | 109.4° | 109.1° |
| C4 | C3 | C2 | 111.1° | 110.6° |
| C4 | C3 | H31 | 108.9° | 109.5° |
| C4 | C3 | H32 | 108.5° | 109.2° |
| H41 | C4 | H42 | 109.7° | 107.2° |
| N6 | C5 | H51 | 109.7° | 109.4° |
| N6 | C5 | H52 | 109.9° | 110.6° |
| C5 | N6 | C7 | 109.6° | 115.6° |
| C5 | N6 | C8 | 110.5° | 122.1° |
| H51 | C5 | H52 | 108.8° | 107.2° |
| N6 | C7 | C2 | 109.9° | 109.6° |
| N6 | C7 | H71 | 109.3° | 110.2° |
| N6 | C7 | H72 | 109.2° | 109.1° |
| C7 | N6 | C8 | 110.8° | 122.1° |
| C2 | C7 | H71 | 109.3° | 109.9° |
| C2 | C7 | H72 | 109.2° | 111.1° |
| C7 | C2 | C3 | 111.1° | 110.8° |
| C7 | C2 | H2 | 112.3° | 108.9° |
| H71 | C7 | H72 | 109.8° | 107.0° |
| N18 | C8 | N9 | 120.5° | 121.6° |
| N18 | C8 | N6 | 128.8° | 119.4° |
| C8 | N18 | C19 | 124.1° | 118.7° |
| C8 | N18 | C16 | 119.3° | 122.5° |
| N9 | C8 | N6 | 110.7° | 119.0° |
| C8 | N9 | C10 | 123.7° | 119.6° |
| C15 | C10 | C11 | 120.4° | 118.8° |
| C15 | C10 | N9 | 118.7° | 122.4° |
| C10 | C15 | C14 | 121.0° | 120.8° |
| C10 | C15 | C16 | 117.5° | 118.6° |
| C11 | C10 | N9 | 120.9° | 118.8° |
| C10 | C11 | C12 | 119.0° | 120.7° |
| C10 | C11 | H11 | 120.5° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C15 | 118.7° | 119.8° |
| C13 | C14 | H14 | 120.7° | 118.9° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C14 | C15 | C16 | 121.5° | 120.6° |
| C15 | C14 | H14 | 120.6° | 121.3° |
| C15 | C16 | N18 | 120.4° | 115.2° |
| C15 | C16 | O17 | 118.0° | 119.2° |
| C21 | C20 | C19 | 118.8° | 118.3° |
| C21 | C20 | C25 | 118.2° | 120.4° |
| C20 | C21 | C22 | 121.6° | 119.8° |
| C20 | C21 | H21 | 119.2° | 120.8° |
| C19 | C20 | C25 | 123.0° | 121.3° |
| C20 | C19 | N18 | 116.1° | 112.0° |
| C20 | C19 | H191 | 107.3° | 110.6° |
| C20 | C19 | H192 | 105.8° | 111.0° |
| C20 | C25 | C24 | 120.4° | 119.8° |
| C20 | C25 | C26 | 121.4° | 121.3° |
| C22 | C21 | H21 | 119.2° | 119.4° |
| C21 | C22 | C23 | 119.8° | 120.0° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.0° |
| C22 | C23 | H23 | 120.6° | 120.0° |
| C23 | C24 | C25 | 121.1° | 120.0° |
| C23 | C24 | H24 | 119.5° | 119.1° |
| C24 | C23 | H23 | 120.6° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.9° |
| C24 | C25 | C26 | 118.1° | 118.9° |
| C25 | C26 | N27 | 176.6° | 180.0° |
| N18 | C19 | H191 | 107.3° | 107.9° |
| N18 | C19 | H192 | 105.8° | 107.8° |
| C19 | N18 | C16 | 116.6° | 118.8° |
| H191 | C19 | H192 | 114.9° | 107.3° |
| N18 | C16 | O17 | 121.6° | 125.6° |
| C2 | C3 | H31 | 108.9° | 110.3° |
| C2 | C3 | H32 | 108.6° | 110.2° |
| C3 | C2 | H2 | 111.3° | 108.4° |
| H31 | C3 | H32 | 110.8° | 107.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | H11 | 120.5° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.0° | 165.9° |
| N1 | C2 | C3 | C4 | 152.9° | 176.7° |
| N1 | C2 | C7 | N6 | 159.4° | 177.1° |
| N1 | C2 | C7 | C3 | 105.1° | 122.6° |
| N1 | C2 | C7 | H2 | 129.5° | 118.2° |
| N1 | C2 | C7 | H71 | 39.4° | 61.7° |
| N1 | C2 | C7 | H72 | 80.8° | 56.5° |
| N1 | C2 | C3 | H2 | 129.8° | 118.3° |
| N1 | C2 | C3 | H31 | 87.1° | 62.0° |
| N1 | C2 | C3 | H32 | 33.6° | 55.8° |
| HN11 | N1 | C2 | C7 | 18.1° | 31.8° |
| HN11 | N1 | C2 | C3 | 95.5° | 154.4° |
| HN11 | N1 | C2 | H2 | 141.4° | 87.0° |
| HN12 | N1 | C2 | C7 | 101.9° | 134.8° |
| HN12 | N1 | C2 | C3 | 144.5° | 12.1° |
| HN12 | N1 | C2 | H2 | 21.5° | 106.5° |
| C5 | C4 | C3 | H41 | 120.0° | 121.9° |
| C5 | C4 | C3 | H42 | 119.9° | 120.9° |
| C5 | C4 | H41 | H42 | 119.9° | 118.9° |
| C4 | C5 | N6 | H51 | 120.0° | 121.4° |
| C4 | C5 | N6 | H52 | 120.3° | 120.8° |
| C4 | C5 | H51 | H52 | 120.3° | 119.0° |
| C4 | C5 | N6 | C7 | 68.0° | 57.0° |
| C4 | C5 | N6 | C8 | 169.6° | 119.1° |
| C5 | C4 | C3 | C2 | 51.9° | 54.3° |
| C5 | C4 | C3 | H31 | 171.9° | 176.0° |
| C5 | C4 | C3 | H32 | 67.4° | 67.2° |
| C3 | C4 | H41 | H42 | 119.9° | 118.4° |
| C3 | C4 | C5 | N6 | 61.0° | 53.9° |
| C3 | C4 | C5 | H51 | 59.0° | 66.9° |
| C3 | C4 | C5 | H52 | 178.7° | 175.5° |
| C4 | C3 | C2 | C7 | 48.6° | 54.5° |
| C4 | C3 | C2 | H31 | 120.0° | 121.2° |
| C4 | C3 | C2 | H32 | 119.3° | 120.9° |
| C4 | C3 | H31 | H32 | 119.3° | 118.2° |
| C4 | C3 | C2 | H2 | 77.3° | 65.0° |
| H41 | C4 | C5 | N6 | 59.0° | 175.8° |
| H41 | C4 | C5 | H51 | 179.0° | 55.0° |
| H41 | C4 | C5 | H52 | 61.3° | 62.7° |
| H41 | C4 | C3 | C2 | 68.1° | 176.2° |
| H41 | C4 | C3 | H31 | 51.9° | 62.1° |
| H41 | C4 | C3 | H32 | 172.6° | 54.7° |
| H42 | C4 | C5 | N6 | 179.1° | 66.8° |
| H42 | C4 | C5 | H51 | 60.9° | 172.5° |
| H42 | C4 | C5 | H52 | 58.8° | 54.8° |
| H42 | C4 | C3 | C2 | 171.8° | 66.6° |
| H42 | C4 | C3 | H31 | 68.2° | 55.1° |
| H42 | C4 | C3 | H32 | 52.5° | 171.9° |
| N6 | C5 | H51 | H52 | 120.4° | 119.9° |
| C5 | N6 | C7 | C8 | 122.3° | 176.1° |
| C5 | N6 | C7 | C2 | 64.3° | 57.4° |
| C5 | N6 | C7 | H71 | 55.7° | 178.4° |
| C5 | N6 | C7 | H72 | 175.9° | 64.4° |
| C5 | N6 | C8 | N18 | 44.3° | 90.0° |
| C5 | N6 | C8 | N9 | 133.5° | 90.0° |
| H51 | C5 | N6 | C7 | 52.0° | 64.4° |
| H51 | C5 | N6 | C8 | 70.4° | 119.5° |
| H52 | C5 | N6 | C7 | 171.7° | 177.8° |
| H52 | C5 | N6 | C8 | 49.2° | 1.7° |
| N6 | C7 | C2 | H71 | 120.0° | 121.2° |
| N6 | C7 | C2 | H72 | 119.8° | 120.6° |
| N6 | C7 | H71 | H72 | 119.8° | 118.5° |
| C7 | N6 | C8 | N18 | 77.4° | 94.1° |
| C7 | N6 | C8 | N9 | 104.8° | 85.9° |
| N6 | C7 | C2 | C3 | 54.3° | 54.5° |
| N6 | C7 | C2 | H2 | 71.1° | 64.7° |
| C2 | C7 | H71 | H72 | 119.8° | 120.7° |
| C2 | C7 | N6 | C8 | 173.4° | 118.8° |
| C7 | C2 | C3 | H2 | 125.9° | 119.5° |
| C7 | C2 | C3 | H31 | 168.6° | 175.8° |
| C7 | C2 | C3 | H32 | 70.7° | 66.4° |
| H71 | C7 | N6 | C8 | 66.6° | 2.3° |
| H71 | C7 | C2 | C3 | 65.7° | 175.6° |
| H71 | C7 | C2 | H2 | 168.9° | 56.5° |
| H72 | C7 | N6 | C8 | 53.6° | 119.4° |
| H72 | C7 | C2 | C3 | 174.2° | 66.2° |
| H72 | C7 | C2 | H2 | 48.7° | 174.6° |
| N18 | C8 | N9 | N6 | 178.0° | 180.0° |
| N18 | C8 | N9 | C10 | 0.2° | 0.0° |
| C8 | N18 | C16 | C15 | 0.0° | 0.1° |
| C8 | N18 | C19 | C20 | 132.4° | 90.0° |
| C8 | N18 | C19 | C16 | 179.2° | 179.9° |
| C8 | N18 | C19 | H191 | 107.6° | 148.0° |
| C8 | N18 | C19 | H192 | 15.5° | 32.4° |
| C8 | N18 | C16 | O17 | 179.8° | 179.9° |
| C8 | N9 | C10 | C15 | 0.1° | 0.1° |
| C8 | N9 | C10 | C11 | 179.6° | 180.0° |
| N9 | C8 | N18 | C19 | 179.1° | 180.0° |
| N9 | C8 | N18 | C16 | 0.1° | 0.1° |
| N6 | C8 | N9 | C10 | 178.2° | 180.0° |
| N6 | C8 | N18 | C19 | 1.5° | 0.0° |
| N6 | C8 | N18 | C16 | 177.7° | 179.9° |
| C15 | C10 | C11 | N9 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.3° | 0.0° |
| C10 | C15 | C14 | C16 | 180.0° | 180.0° |
| C10 | C15 | C16 | N18 | 0.1° | 0.0° |
| C10 | C15 | C16 | O17 | 179.8° | 180.0° |
| C10 | C15 | C14 | H14 | 179.7° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C15 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | C16 | 179.8° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| N9 | C10 | C15 | C14 | 180.0° | 180.0° |
| N9 | C10 | C15 | C16 | 0.0° | 0.0° |
| N9 | C10 | C11 | C12 | 179.6° | 180.0° |
| N9 | C10 | C11 | H11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H12 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H13 | C13 | C12 | C11 | 179.5° | 180.0° |
| H13 | C13 | C12 | H12 | 0.5° | 0.1° |
| C14 | C15 | C16 | N18 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 0.2° | 0.1° |
| C15 | C16 | N18 | C19 | 179.3° | 180.0° |
| C15 | C16 | N18 | O17 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 0.3° | 0.0° |
| C21 | C20 | C19 | C25 | 179.2° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.3° | 0.0° |
| C21 | C20 | C25 | C26 | 179.6° | 180.0° |
| C21 | C20 | C19 | N18 | 127.5° | 0.0° |
| C21 | C20 | C19 | H191 | 7.6° | 120.5° |
| C21 | C20 | C19 | H192 | 115.5° | 120.5° |
| C19 | C20 | C21 | C22 | 179.6° | 180.0° |
| C19 | C20 | C21 | H21 | 0.4° | 0.0° |
| C19 | C20 | C25 | C24 | 179.5° | 180.0° |
| C19 | C20 | C25 | C26 | 0.4° | 0.0° |
| C20 | C19 | N18 | H191 | 120.0° | 122.0° |
| C20 | C19 | N18 | H192 | 116.9° | 122.4° |
| C20 | C19 | H191 | H192 | 117.2° | 121.2° |
| C20 | C19 | N18 | C16 | 48.4° | 90.0° |
| C25 | C20 | C21 | C22 | 0.3° | 0.0° |
| C25 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.0° |
| C20 | C25 | C24 | C26 | 179.9° | 179.9° |
| C20 | C25 | C24 | H24 | 179.9° | 180.0° |
| C20 | C25 | C26 | N27 | 60.9° | 0.1° |
| C25 | C20 | C19 | N18 | 53.3° | 180.0° |
| C25 | C20 | C19 | H191 | 173.2° | 59.6° |
| C25 | C20 | C19 | H192 | 63.7° | 59.4° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.8° | 179.9° |
| C24 | C25 | C26 | N27 | 119.0° | 179.8° |
| C25 | C24 | C23 | H23 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 0.2° | 0.1° |
| H24 | C24 | C23 | H23 | 0.1° | 0.1° |
| N18 | C19 | H191 | H192 | 117.3° | 115.9° |
| C19 | N18 | C16 | O17 | 0.6° | 0.0° |
| H191 | C19 | N18 | C16 | 71.6° | 32.0° |
| H192 | C19 | N18 | C16 | 165.3° | 147.6° |
| C2 | C3 | H31 | H32 | 119.3° | 119.9° |
| H31 | C3 | C2 | H2 | 42.7° | 56.3° |
| H32 | C3 | C2 | H2 | 163.4° | 174.2° |
| H12 | C12 | C11 | H11 | 0.5° | 0.1° |
