SY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.53Å | 1.57Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N08 | sing | 1.47Å | 1.46Å | |
| N08 | C13 | sing | 1.47Å | 1.44Å | |
| O01 | C11 | sing | 1.43Å | 1.37Å | |
| C13 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C09 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.51Å | 1.55Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | N05 | sing | 1.47Å | 1.43Å | |
| C14 | N06 | sing | 1.35Å | 1.48Å | |
| C14 | O02 | doub | 1.21Å | 1.17Å | |
| N06 | N07 | sing | 1.37Å | 1.45Å | |
| C16 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C15 | sing | 1.47Å | 1.47Å | |
| O03 | C17 | doub | 1.21Å | 1.25Å | |
| C15 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | O04 | sing | 1.34Å | 1.26Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C19 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| N05 | H7 | sing | 1.01Å | 1.00Å | |
| N05 | H051 | sing | 1.01Å | 1.00Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 1.01Å | 1.00Å | |
| N21 | H9 | sing | 1.01Å | 1.00Å | |
| N21 | H10 | sing | 1.01Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O04 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | C20 | C19 | 108.9° | 109.4° |
| N21 | C20 | H5 | 109.6° | 109.5° |
| N21 | C20 | H6 | 109.6° | 109.4° |
| C20 | N21 | H9 | 109.5° | 111.0° |
| C20 | N21 | H10 | 109.5° | 111.0° |
| C20 | C19 | C18 | 109.6° | 109.5° |
| C20 | C19 | H3 | 109.4° | 109.5° |
| C20 | C19 | H4 | 109.4° | 109.4° |
| C19 | C20 | H5 | 109.6° | 109.5° |
| C19 | C20 | H6 | 109.6° | 109.5° |
| C19 | C18 | N08 | 107.4° | 109.5° |
| C19 | C18 | H1 | 110.0° | 109.5° |
| C19 | C18 | H2 | 110.0° | 109.5° |
| C18 | C19 | H3 | 109.4° | 109.5° |
| C18 | C19 | H4 | 109.4° | 109.5° |
| C18 | N08 | C13 | 109.3° | 111.0° |
| N08 | C18 | H1 | 110.0° | 109.5° |
| N08 | C18 | H2 | 110.0° | 109.5° |
| C18 | N08 | H081 | 109.5° | 111.0° |
| N08 | C13 | C11 | 112.5° | 109.4° |
| N08 | C13 | H132 | 108.7° | 109.5° |
| N08 | C13 | H131 | 108.7° | 109.5° |
| C13 | N08 | H081 | 109.5° | 111.0° |
| O01 | C11 | C13 | 106.8° | 109.5° |
| O01 | C11 | C10 | 111.7° | 109.4° |
| O01 | C11 | H111 | 110.3° | 109.5° |
| C11 | O01 | H011 | 109.5° | 114.0° |
| C13 | C11 | C10 | 112.3° | 109.5° |
| C13 | C11 | H111 | 107.9° | 109.5° |
| C11 | C13 | H132 | 108.7° | 109.5° |
| C11 | C13 | H131 | 108.7° | 109.4° |
| C11 | C10 | C09 | 116.2° | 109.5° |
| C11 | C10 | H102 | 107.8° | 109.4° |
| C11 | C10 | H101 | 107.7° | 109.5° |
| C10 | C11 | H111 | 107.8° | 109.5° |
| C09 | C12 | C14 | 107.3° | 109.4° |
| C12 | C09 | C10 | 112.4° | 109.4° |
| C12 | C09 | N05 | 106.4° | 109.5° |
| C12 | C09 | H091 | 109.8° | 109.4° |
| C09 | C12 | H122 | 110.0° | 109.5° |
| C09 | C12 | H121 | 110.0° | 109.5° |
| C12 | C14 | N06 | 120.7° | 120.0° |
| C12 | C14 | O02 | 116.9° | 120.0° |
| C14 | C12 | H122 | 110.0° | 109.5° |
| C14 | C12 | H121 | 110.0° | 109.5° |
| C10 | C09 | N05 | 107.3° | 109.5° |
| C10 | C09 | H091 | 109.6° | 109.5° |
| C09 | C10 | H102 | 107.8° | 109.5° |
| C09 | C10 | H101 | 107.8° | 109.5° |
| N05 | C09 | H091 | 111.3° | 109.5° |
| C09 | N05 | H7 | 109.5° | 111.0° |
| C09 | N05 | H051 | 109.5° | 111.0° |
| N06 | C14 | O02 | 122.4° | 119.9° |
| C14 | N06 | N07 | 122.4° | 120.0° |
| C14 | N06 | H061 | 118.8° | 120.0° |
| N06 | N07 | C16 | 112.9° | 111.0° |
| N06 | N07 | C15 | 114.5° | 111.0° |
| N07 | N06 | H061 | 118.8° | 120.0° |
| C16 | N07 | C15 | 111.8° | 111.0° |
| N07 | C16 | H162 | 109.5° | 109.5° |
| N07 | C16 | H163 | 109.4° | 109.5° |
| N07 | C16 | H161 | 109.5° | 109.5° |
| N07 | C15 | C17 | 112.7° | 109.4° |
| N07 | C15 | H152 | 108.6° | 109.4° |
| N07 | C15 | H151 | 108.6° | 109.4° |
| O03 | C17 | C15 | 119.3° | 120.0° |
| O03 | C17 | O04 | 120.4° | 120.0° |
| C15 | C17 | O04 | 120.3° | 119.9° |
| C17 | C15 | H152 | 108.7° | 109.5° |
| C17 | C15 | H151 | 108.7° | 109.5° |
| C17 | O04 | H12 | 109.5° | 117.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.4° |
| H1 | C18 | H2 | 109.5° | 109.4° |
| H3 | C19 | H4 | 109.5° | 109.4° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H7 | N05 | H051 | 109.4° | 111.0° |
| H9 | N21 | H10 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | C20 | C19 | H5 | 119.9° | 120.0° |
| N21 | C20 | C19 | H6 | 119.9° | 119.9° |
| N21 | C20 | C19 | C18 | 170.5° | 180.0° |
| N21 | C20 | C19 | H3 | 69.4° | 60.0° |
| N21 | C20 | C19 | H4 | 50.5° | 60.0° |
| N21 | C20 | H5 | H6 | 120.3° | 120.0° |
| C20 | N21 | H9 | H10 | 120.0° | 123.9° |
| C20 | C19 | C18 | H3 | 120.0° | 120.0° |
| C20 | C19 | C18 | H4 | 120.0° | 120.0° |
| C20 | C19 | C18 | N08 | 119.1° | 180.0° |
| C20 | C19 | C18 | H1 | 0.5° | 60.0° |
| C20 | C19 | C18 | H2 | 121.2° | 60.0° |
| C20 | C19 | H3 | H4 | 119.9° | 120.0° |
| C19 | C20 | H5 | H6 | 120.2° | 120.0° |
| C19 | C20 | N21 | H9 | 180.0° | 56.1° |
| C19 | C20 | N21 | H10 | 60.0° | 180.0° |
| C19 | C18 | N08 | H1 | 119.7° | 120.0° |
| C19 | C18 | N08 | H2 | 119.7° | 120.0° |
| C19 | C18 | N08 | C13 | 149.1° | 180.0° |
| C19 | C18 | H1 | H2 | 121.0° | 120.0° |
| C18 | C19 | H3 | H4 | 119.9° | 120.0° |
| C18 | C19 | C20 | H5 | 50.6° | 60.0° |
| C18 | C19 | C20 | H6 | 69.5° | 60.0° |
| C19 | C18 | N08 | H081 | 91.0° | 56.1° |
| C18 | N08 | C13 | H081 | 119.9° | 123.9° |
| C18 | N08 | C13 | C11 | 137.7° | 180.0° |
| C18 | N08 | C13 | H132 | 101.9° | 60.0° |
| C18 | N08 | C13 | H131 | 17.2° | 60.1° |
| N08 | C18 | H1 | H2 | 121.0° | 120.0° |
| N08 | C18 | C19 | H3 | 120.8° | 60.0° |
| N08 | C18 | C19 | H4 | 0.9° | 60.0° |
| N08 | C13 | C11 | O01 | 109.2° | 60.1° |
| N08 | C13 | C11 | H132 | 120.5° | 120.1° |
| N08 | C13 | C11 | H131 | 120.5° | 120.0° |
| N08 | C13 | C11 | C10 | 128.1° | 180.0° |
| N08 | C13 | C11 | H111 | 9.4° | 60.0° |
| N08 | C13 | H132 | H131 | 118.6° | 120.1° |
| C13 | N08 | C18 | H1 | 29.4° | 60.0° |
| C13 | N08 | C18 | H2 | 91.2° | 60.0° |
| O01 | C11 | C13 | C10 | 122.8° | 120.0° |
| O01 | C11 | C13 | H111 | 118.5° | 120.0° |
| O01 | C11 | C10 | H111 | 121.3° | 120.0° |
| O01 | C11 | C10 | C09 | 17.9° | 65.0° |
| O01 | C11 | C10 | H102 | 138.9° | 55.0° |
| O01 | C11 | C10 | H101 | 103.1° | 175.0° |
| O01 | C11 | C13 | H132 | 130.4° | 60.0° |
| O01 | C11 | C13 | H131 | 11.3° | 180.0° |
| C13 | C11 | C10 | H111 | 118.7° | 120.0° |
| C13 | C11 | C10 | C09 | 137.9° | 175.1° |
| C13 | C11 | C10 | H102 | 101.2° | 64.9° |
| C13 | C11 | C10 | H101 | 16.9° | 55.0° |
| C11 | C13 | H132 | H131 | 118.6° | 119.9° |
| C11 | C13 | N08 | H081 | 17.7° | 56.1° |
| C13 | C11 | O01 | H011 | 180.0° | 59.9° |
| C11 | C10 | C09 | C12 | 70.4° | 175.0° |
| C11 | C10 | C09 | H102 | 121.0° | 119.9° |
| C11 | C10 | C09 | H101 | 121.0° | 120.0° |
| C11 | C10 | C09 | N05 | 173.0° | 65.0° |
| C11 | C10 | C09 | H091 | 51.9° | 55.0° |
| C11 | C10 | H102 | H101 | 116.9° | 120.0° |
| C10 | C11 | C13 | H132 | 7.6° | 60.0° |
| C10 | C11 | C13 | H131 | 111.5° | 60.0° |
| C10 | C11 | O01 | H011 | 56.9° | 60.1° |
| C09 | C12 | C14 | H122 | 119.7° | 120.0° |
| C09 | C12 | C14 | H121 | 119.6° | 120.0° |
| C12 | C09 | C10 | N05 | 116.6° | 120.0° |
| C12 | C09 | C10 | H091 | 122.4° | 120.0° |
| C12 | C09 | N05 | H091 | 119.5° | 120.0° |
| C09 | C12 | C14 | N06 | 125.0° | 180.0° |
| C09 | C12 | C14 | O02 | 53.4° | 0.0° |
| C12 | C09 | C10 | H102 | 168.6° | 55.1° |
| C12 | C09 | C10 | H101 | 50.5° | 65.0° |
| C09 | C12 | H122 | H121 | 121.0° | 120.0° |
| C12 | C09 | N05 | H7 | 180.0° | 176.1° |
| C12 | C09 | N05 | H051 | 60.0° | 60.0° |
| C14 | C12 | C09 | C10 | 144.7° | 175.0° |
| C14 | C12 | C09 | N05 | 27.5° | 65.0° |
| C12 | C14 | N06 | O02 | 178.2° | 180.0° |
| C12 | C14 | N06 | N07 | 179.4° | 180.0° |
| C14 | C12 | C09 | H091 | 93.0° | 55.0° |
| C14 | C12 | H122 | H121 | 121.0° | 120.0° |
| C12 | C14 | N06 | H061 | 0.7° | 0.0° |
| C10 | C09 | N05 | H091 | 120.0° | 120.1° |
| C09 | C10 | H102 | H101 | 117.0° | 120.1° |
| C09 | C10 | C11 | H111 | 103.4° | 55.0° |
| C10 | C09 | C12 | H122 | 25.0° | 65.0° |
| C10 | C09 | C12 | H121 | 95.7° | 55.1° |
| C10 | C09 | N05 | H7 | 59.5° | 64.0° |
| C10 | C09 | N05 | H051 | 60.5° | 60.0° |
| N05 | C09 | C10 | H102 | 52.0° | 175.0° |
| N05 | C09 | C10 | H101 | 66.1° | 55.0° |
| N05 | C09 | C12 | H122 | 92.2° | 55.0° |
| N05 | C09 | C12 | H121 | 147.2° | 175.0° |
| C09 | N05 | H7 | H051 | 120.0° | 124.0° |
| C14 | N06 | N07 | H061 | 180.0° | 180.0° |
| C14 | N06 | N07 | C16 | 52.1° | 116.1° |
| C14 | N06 | N07 | C15 | 77.3° | 120.0° |
| N06 | C14 | C12 | H122 | 5.3° | 60.0° |
| N06 | C14 | C12 | H121 | 115.4° | 60.1° |
| O02 | C14 | N06 | N07 | 1.1° | 0.0° |
| O02 | C14 | C12 | H122 | 173.0° | 120.0° |
| O02 | C14 | C12 | H121 | 66.3° | 120.0° |
| O02 | C14 | N06 | H061 | 178.9° | 180.0° |
| N06 | N07 | C16 | C15 | 130.8° | 123.9° |
| N06 | N07 | C15 | C17 | 17.0° | 65.0° |
| N06 | N07 | C15 | H152 | 137.5° | 55.0° |
| N06 | N07 | C15 | H151 | 103.5° | 175.0° |
| N06 | N07 | C16 | H162 | 180.0° | 60.0° |
| N06 | N07 | C16 | H163 | 60.0° | 180.0° |
| N06 | N07 | C16 | H161 | 60.0° | 60.1° |
| C16 | N07 | C15 | C17 | 147.0° | 171.1° |
| C16 | N07 | C15 | H152 | 92.5° | 68.9° |
| C16 | N07 | C15 | H151 | 26.5° | 51.1° |
| N07 | C16 | H162 | H163 | 120.0° | 120.0° |
| N07 | C16 | H162 | H161 | 120.0° | 120.1° |
| N07 | C16 | H163 | H161 | 120.0° | 120.0° |
| C16 | N07 | N06 | H061 | 127.8° | 63.9° |
| N07 | C15 | C17 | O03 | 76.7° | 0.0° |
| N07 | C15 | C17 | H152 | 120.4° | 119.9° |
| N07 | C15 | C17 | H151 | 120.5° | 119.9° |
| N07 | C15 | C17 | O04 | 104.0° | 180.0° |
| N07 | C15 | H152 | H151 | 118.5° | 120.0° |
| C15 | N07 | C16 | H162 | 49.2° | 63.9° |
| C15 | N07 | C16 | H163 | 169.2° | 56.1° |
| C15 | N07 | C16 | H161 | 70.8° | 176.0° |
| C15 | N07 | N06 | H061 | 102.7° | 60.0° |
| O03 | C17 | C15 | O04 | 179.3° | 180.0° |
| O03 | C17 | C15 | H152 | 162.8° | 119.9° |
| O03 | C17 | C15 | H151 | 43.7° | 120.0° |
| O03 | C17 | O04 | H12 | 0.0° | 0.1° |
| C17 | C15 | H152 | H151 | 118.6° | 120.1° |
| C15 | C17 | O04 | H12 | 179.3° | 180.0° |
| O04 | C17 | C15 | H152 | 16.5° | 60.0° |
| O04 | C17 | C15 | H151 | 135.6° | 60.1° |
| H091 | C09 | C10 | H102 | 69.1° | 64.9° |
| H091 | C09 | C10 | H101 | 172.9° | 175.1° |
| H091 | C09 | C12 | H122 | 147.3° | 175.0° |
| H091 | C09 | C12 | H121 | 26.6° | 65.0° |
| H091 | C09 | N05 | H7 | 60.5° | 56.1° |
| H091 | C09 | N05 | H051 | 179.5° | 179.9° |
| H102 | C10 | C11 | H111 | 17.6° | 175.0° |
| H101 | C10 | C11 | H111 | 135.6° | 65.0° |
| H111 | C11 | C13 | H132 | 111.1° | 180.0° |
| H111 | C11 | C13 | H131 | 129.9° | 60.0° |
| H111 | C11 | O01 | H011 | 63.0° | 180.0° |
| H132 | C13 | N08 | H081 | 138.2° | 63.9° |
| H131 | C13 | N08 | H081 | 102.8° | 176.0° |
| H162 | C16 | H163 | H161 | 120.0° | 120.0° |
| H1 | C18 | C19 | H3 | 119.5° | 60.1° |
| H1 | C18 | C19 | H4 | 120.6° | 179.9° |
| H1 | C18 | N08 | H081 | 149.3° | 176.1° |
| H2 | C18 | C19 | H3 | 1.2° | 180.0° |
| H2 | C18 | C19 | H4 | 118.8° | 60.0° |
| H2 | C18 | N08 | H081 | 28.7° | 64.0° |
| H3 | C19 | C20 | H5 | 170.6° | 180.0° |
| H3 | C19 | C20 | H6 | 50.5° | 60.0° |
| H4 | C19 | C20 | H5 | 69.4° | 60.0° |
| H4 | C19 | C20 | H6 | 170.4° | 179.9° |
| H5 | C20 | N21 | H9 | 60.0° | 63.9° |
| H5 | C20 | N21 | H10 | 59.9° | 60.0° |
| H6 | C20 | N21 | H9 | 60.1° | 176.1° |
| H6 | C20 | N21 | H10 | 179.9° | 60.0° |
