YNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C07 | sing | 1.43Å | 1.37Å | |
| C11 | C06 | sing | 1.53Å | 1.45Å | |
| N04 | C06 | sing | 1.47Å | 1.55Å | |
| N04 | C05 | sing | 1.47Å | 1.57Å | |
| C10 | C05 | sing | 1.53Å | 1.51Å | |
| C06 | C07 | sing | 1.53Å | 1.51Å | |
| C07 | C12 | sing | 1.51Å | 1.51Å | |
| C07 | O02 | sing | 1.43Å | 1.42Å | |
| CL01 | C15 | sing | 1.74Å | 1.77Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C05 | sing | 1.53Å | 1.45Å | |
| C08 | O02 | sing | 1.43Å | 1.38Å | |
| C05 | C09 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N04 | H1 | sing | 1.01Å | 1.00Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C07 | C06 | 113.3° | 109.5° |
| O03 | C07 | C12 | 109.4° | 109.5° |
| O03 | C07 | O02 | 107.0° | 109.6° |
| C07 | O03 | H031 | 109.5° | 113.9° |
| C11 | C06 | N04 | 108.0° | 109.5° |
| C11 | C06 | C07 | 110.4° | 109.5° |
| C11 | C06 | H061 | 110.8° | 109.5° |
| C06 | C11 | H112 | 109.5° | 109.4° |
| C06 | C11 | H111 | 109.5° | 109.5° |
| C06 | C11 | H113 | 109.4° | 109.4° |
| C06 | N04 | C05 | 108.3° | 110.7° |
| N04 | C06 | C07 | 108.0° | 109.3° |
| N04 | C06 | H061 | 109.4° | 109.5° |
| C06 | N04 | H1 | 109.8° | 111.0° |
| N04 | C05 | C10 | 110.0° | 109.5° |
| N04 | C05 | C08 | 110.5° | 109.3° |
| N04 | C05 | C09 | 110.0° | 109.5° |
| C05 | N04 | H1 | 109.8° | 111.0° |
| C10 | C05 | C08 | 107.1° | 109.5° |
| C10 | C05 | C09 | 109.4° | 109.5° |
| C05 | C10 | H103 | 109.5° | 109.5° |
| C05 | C10 | H102 | 109.4° | 109.5° |
| C05 | C10 | H101 | 109.5° | 109.5° |
| C06 | C07 | C12 | 110.6° | 109.5° |
| C06 | C07 | O02 | 111.8° | 109.2° |
| C07 | C06 | H061 | 110.0° | 109.5° |
| C12 | C07 | O02 | 104.2° | 109.5° |
| C07 | C12 | C13 | 121.4° | 120.1° |
| C07 | C12 | C14 | 116.7° | 120.0° |
| C07 | O02 | C08 | 113.9° | 113.7° |
| CL01 | C15 | C13 | 120.4° | 120.0° |
| CL01 | C15 | C17 | 118.9° | 120.0° |
| C12 | C13 | C15 | 117.9° | 120.1° |
| C13 | C12 | C14 | 121.9° | 120.0° |
| C12 | C13 | H131 | 121.1° | 119.9° |
| C13 | C15 | C17 | 120.7° | 119.9° |
| C15 | C13 | H131 | 121.0° | 120.0° |
| C05 | C08 | O02 | 107.6° | 109.3° |
| C08 | C05 | C09 | 109.8° | 109.5° |
| C05 | C08 | H081 | 109.9° | 109.5° |
| C05 | C08 | H082 | 109.9° | 109.5° |
| O02 | C08 | H081 | 109.9° | 109.5° |
| O02 | C08 | H082 | 109.9° | 109.5° |
| C05 | C09 | H093 | 109.5° | 109.4° |
| C05 | C09 | H091 | 109.5° | 109.4° |
| C05 | C09 | H092 | 109.5° | 109.5° |
| C12 | C14 | C16 | 119.9° | 120.0° |
| C12 | C14 | H141 | 120.0° | 120.0° |
| C15 | C17 | C16 | 120.9° | 120.0° |
| C15 | C17 | H171 | 119.6° | 119.9° |
| C14 | C16 | C17 | 118.7° | 120.0° |
| C16 | C14 | H141 | 120.0° | 120.0° |
| C14 | C16 | H161 | 120.7° | 120.0° |
| C16 | C17 | H171 | 119.5° | 120.1° |
| C17 | C16 | H161 | 120.6° | 120.0° |
| H103 | C10 | H102 | 109.4° | 109.4° |
| H103 | C10 | H101 | 109.5° | 109.4° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.6° |
| H093 | C09 | H091 | 109.5° | 109.4° |
| H093 | C09 | H092 | 109.4° | 109.5° |
| H091 | C09 | H092 | 109.4° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C07 | C06 | C11 | 50.1° | 56.8° |
| O03 | C07 | C06 | N04 | 67.8° | 63.1° |
| O03 | C07 | C06 | C12 | 123.3° | 120.1° |
| O03 | C07 | C06 | O02 | 121.1° | 120.0° |
| O03 | C07 | C12 | O02 | 114.2° | 120.2° |
| O03 | C07 | C12 | C13 | 8.6° | 30.1° |
| O03 | C07 | O02 | C08 | 62.0° | 61.2° |
| O03 | C07 | C12 | C14 | 169.4° | 150.0° |
| O03 | C07 | C06 | H061 | 172.8° | 176.9° |
| C11 | C06 | N04 | C07 | 119.5° | 120.0° |
| C11 | C06 | N04 | H061 | 120.8° | 120.1° |
| C11 | C06 | N04 | C05 | 169.9° | 178.5° |
| C11 | C06 | C07 | H061 | 122.7° | 120.1° |
| C11 | C06 | C07 | C12 | 73.1° | 63.2° |
| C11 | C06 | C07 | O02 | 171.2° | 176.9° |
| C06 | C11 | H112 | H111 | 120.0° | 120.0° |
| C06 | C11 | H112 | H113 | 120.0° | 119.9° |
| C06 | C11 | H111 | H113 | 120.0° | 120.0° |
| C11 | C06 | N04 | H1 | 50.0° | 54.8° |
| C06 | N04 | C05 | H1 | 119.8° | 123.7° |
| C06 | N04 | C05 | C10 | 174.8° | 178.5° |
| N04 | C06 | C07 | H061 | 119.4° | 119.9° |
| N04 | C06 | C07 | C12 | 168.9° | 176.8° |
| N04 | C06 | C07 | O02 | 53.2° | 56.9° |
| C06 | N04 | C05 | C08 | 56.8° | 58.6° |
| C06 | N04 | C05 | C09 | 64.7° | 61.4° |
| N04 | C06 | C11 | H112 | 180.0° | 179.8° |
| N04 | C06 | C11 | H111 | 60.0° | 60.2° |
| N04 | C06 | C11 | H113 | 60.0° | 59.8° |
| N04 | C05 | C10 | C08 | 120.1° | 119.9° |
| N04 | C05 | C10 | C09 | 120.9° | 120.1° |
| C05 | N04 | C06 | C07 | 50.4° | 58.6° |
| N04 | C05 | C08 | C09 | 121.5° | 119.9° |
| N04 | C05 | C08 | O02 | 62.0° | 56.8° |
| N04 | C05 | C10 | H103 | 180.0° | 179.9° |
| N04 | C05 | C10 | H102 | 60.0° | 60.0° |
| N04 | C05 | C10 | H101 | 60.0° | 60.0° |
| C05 | N04 | C06 | H061 | 69.4° | 61.4° |
| N04 | C05 | C08 | H081 | 57.7° | 63.1° |
| N04 | C05 | C08 | H082 | 178.3° | 176.7° |
| N04 | C05 | C09 | H093 | 180.0° | 60.0° |
| N04 | C05 | C09 | H091 | 60.0° | 59.9° |
| N04 | C05 | C09 | H092 | 60.0° | 179.9° |
| C10 | C05 | C08 | C09 | 118.7° | 120.1° |
| C10 | C05 | C08 | O02 | 178.2° | 176.8° |
| C05 | C10 | H103 | H102 | 120.0° | 120.0° |
| C05 | C10 | H103 | H101 | 120.0° | 120.0° |
| C05 | C10 | H102 | H101 | 120.0° | 120.0° |
| C10 | C05 | C08 | H081 | 62.1° | 56.9° |
| C10 | C05 | C08 | H082 | 58.5° | 63.3° |
| C10 | C05 | C09 | H093 | 59.1° | 60.0° |
| C10 | C05 | C09 | H091 | 60.9° | 179.9° |
| C10 | C05 | C09 | H092 | 179.1° | 60.0° |
| C10 | C05 | N04 | H1 | 54.9° | 54.8° |
| C06 | C07 | C12 | O02 | 120.3° | 119.8° |
| C06 | C07 | C12 | C13 | 116.9° | 90.0° |
| C06 | C07 | O02 | C08 | 62.6° | 58.7° |
| C06 | C07 | C12 | C14 | 65.1° | 90.0° |
| C07 | C06 | C11 | H112 | 62.0° | 60.0° |
| C07 | C06 | C11 | H111 | 178.0° | 180.0° |
| C07 | C06 | C11 | H113 | 58.0° | 60.0° |
| C07 | C06 | N04 | H1 | 69.4° | 65.1° |
| C06 | C07 | O03 | H031 | 180.0° | 180.0° |
| C07 | C12 | C13 | C14 | 177.9° | 179.9° |
| C07 | C12 | C13 | C15 | 178.8° | 180.0° |
| C12 | C07 | O02 | C08 | 177.9° | 178.6° |
| C07 | C12 | C14 | C16 | 179.0° | 179.9° |
| C07 | C12 | C13 | H131 | 1.2° | 0.3° |
| C12 | C07 | C06 | H061 | 49.5° | 56.9° |
| C07 | C12 | C14 | H141 | 1.0° | 0.1° |
| C12 | C07 | O03 | H031 | 56.1° | 59.9° |
| O02 | C07 | C12 | C13 | 122.8° | 150.3° |
| C07 | O02 | C08 | C05 | 65.6° | 58.7° |
| O02 | C07 | C12 | C14 | 55.2° | 29.8° |
| O02 | C07 | C06 | H061 | 66.2° | 63.0° |
| C07 | O02 | C08 | H081 | 54.1° | 61.2° |
| C07 | O02 | C08 | H082 | 174.8° | 178.6° |
| O02 | C07 | O03 | H031 | 56.3° | 60.2° |
| CL01 | C15 | C13 | C12 | 180.0° | 180.0° |
| CL01 | C15 | C13 | C17 | 179.8° | 180.0° |
| CL01 | C15 | C17 | C16 | 179.4° | 180.0° |
| CL01 | C15 | C13 | H131 | 0.0° | 0.3° |
| CL01 | C15 | C17 | H171 | 0.6° | 0.0° |
| C12 | C13 | C15 | H131 | 180.0° | 179.7° |
| C12 | C13 | C15 | C17 | 0.2° | 0.0° |
| C13 | C12 | C14 | C16 | 1.0° | 0.1° |
| C13 | C12 | C14 | H141 | 179.0° | 180.0° |
| C15 | C13 | C12 | C14 | 1.0° | 0.1° |
| C13 | C15 | C17 | C16 | 0.4° | 0.0° |
| C13 | C15 | C17 | H171 | 179.6° | 180.0° |
| C05 | C08 | O02 | H081 | 119.7° | 119.9° |
| C05 | C08 | O02 | H082 | 119.7° | 119.9° |
| C08 | C05 | C10 | H103 | 59.9° | 60.1° |
| C08 | C05 | C10 | H102 | 60.1° | 59.9° |
| C08 | C05 | C10 | H101 | 179.9° | 179.9° |
| C05 | C08 | H081 | H082 | 120.9° | 120.1° |
| C08 | C05 | C09 | H093 | 58.1° | 179.9° |
| C08 | C05 | C09 | H091 | 178.2° | 60.0° |
| C08 | C05 | C09 | H092 | 61.9° | 60.1° |
| C08 | C05 | N04 | H1 | 63.1° | 65.2° |
| O02 | C08 | C05 | C09 | 59.5° | 63.1° |
| O02 | C08 | H081 | H082 | 120.9° | 120.1° |
| C09 | C05 | C10 | H103 | 59.1° | 60.0° |
| C09 | C05 | C10 | H102 | 179.1° | 180.0° |
| C09 | C05 | C10 | H101 | 60.9° | 60.0° |
| C09 | C05 | C08 | H081 | 179.2° | 176.9° |
| C09 | C05 | C08 | H082 | 60.2° | 56.8° |
| C05 | C09 | H093 | H091 | 120.1° | 119.9° |
| C05 | C09 | H093 | H092 | 120.0° | 120.0° |
| C05 | C09 | H091 | H092 | 120.0° | 120.0° |
| C09 | C05 | N04 | H1 | 175.5° | 174.9° |
| C12 | C14 | C16 | H141 | 180.0° | 179.8° |
| C12 | C14 | C16 | C17 | 0.4° | 0.1° |
| C14 | C12 | C13 | H131 | 179.0° | 179.8° |
| C12 | C14 | C16 | H161 | 179.6° | 180.0° |
| C15 | C17 | C16 | C14 | 0.3° | 0.1° |
| C15 | C17 | C16 | H171 | 180.0° | 180.0° |
| C17 | C15 | C13 | H131 | 179.8° | 179.7° |
| C15 | C17 | C16 | H161 | 179.7° | 180.0° |
| C14 | C16 | C17 | H161 | 180.0° | 179.9° |
| C14 | C16 | C17 | H171 | 179.7° | 179.9° |
| C17 | C16 | C14 | H141 | 179.6° | 180.0° |
| H103 | C10 | H102 | H101 | 120.0° | 119.9° |
| H171 | C17 | C16 | H161 | 0.3° | 0.1° |
| H061 | C06 | C11 | H112 | 60.1° | 60.1° |
| H061 | C06 | C11 | H111 | 59.9° | 59.9° |
| H061 | C06 | C11 | H113 | 179.9° | 179.9° |
| H061 | C06 | N04 | H1 | 170.8° | 174.9° |
| H093 | C09 | H091 | H092 | 119.9° | 120.1° |
| H112 | C11 | H111 | H113 | 120.0° | 120.0° |
| H141 | C14 | C16 | H161 | 0.4° | 0.1° |
