YSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N15 | sing | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| N15 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C13 | N17 | sing | 1.37Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.55Å | 1.56Å | |
| C16 | N17 | sing | 1.35Å | 1.38Å | Aromatic |
| N17 | C10 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.54Å | 1.55Å | |
| C10 | C06 | sing | 1.51Å | 1.50Å | |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | F08 | sing | 1.35Å | 1.37Å | |
| C07 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C09 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | N01 | trip | 1.14Å | 1.19Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | C13 | 109.7° | 108.0° |
| C14 | N15 | C16 | 107.2° | 109.3° |
| N15 | C14 | H141 | 125.2° | 126.0° |
| C14 | C13 | C12 | 144.6° | 143.2° |
| C14 | C13 | N17 | 105.5° | 107.0° |
| C13 | C14 | H141 | 125.1° | 126.0° |
| N15 | C16 | N17 | 110.5° | 108.7° |
| N15 | C16 | H161 | 124.7° | 125.7° |
| C12 | C13 | N17 | 109.9° | 109.9° |
| C13 | C12 | C11 | 104.8° | 104.3° |
| C13 | C12 | H121 | 110.6° | 110.4° |
| C13 | C12 | H122 | 110.7° | 110.4° |
| C13 | N17 | C16 | 107.1° | 107.0° |
| C13 | N17 | C10 | 113.8° | 110.6° |
| C12 | C11 | C10 | 107.6° | 102.0° |
| C12 | C11 | H111 | 110.0° | 110.9° |
| C12 | C11 | H112 | 109.9° | 110.9° |
| C11 | C12 | H121 | 110.7° | 110.5° |
| C11 | C12 | H122 | 110.6° | 110.5° |
| C16 | N17 | C10 | 139.1° | 142.4° |
| N17 | C16 | H161 | 124.7° | 125.6° |
| N17 | C10 | C11 | 103.9° | 105.8° |
| N17 | C10 | C06 | 117.5° | 110.2° |
| N17 | C10 | H101 | 108.6° | 110.2° |
| C11 | C10 | C06 | 111.0° | 110.2° |
| C11 | C10 | H101 | 107.4° | 110.2° |
| C10 | C11 | H111 | 109.9° | 111.0° |
| C10 | C11 | H112 | 109.9° | 110.9° |
| C10 | C06 | C05 | 120.3° | 119.8° |
| C10 | C06 | C07 | 124.7° | 119.9° |
| C06 | C10 | H101 | 107.9° | 110.1° |
| C04 | C05 | C06 | 122.6° | 120.2° |
| C05 | C04 | C03 | 120.7° | 119.8° |
| C05 | C04 | H041 | 119.7° | 120.1° |
| C04 | C05 | H051 | 118.7° | 119.9° |
| C05 | C06 | C07 | 115.0° | 120.2° |
| C06 | C05 | H051 | 118.7° | 119.9° |
| C04 | C03 | C09 | 117.2° | 119.8° |
| C04 | C03 | C02 | 124.3° | 120.1° |
| C03 | C04 | H041 | 119.7° | 120.1° |
| C06 | C07 | F08 | 116.2° | 119.9° |
| C06 | C07 | C09 | 124.5° | 120.1° |
| F08 | C07 | C09 | 119.2° | 119.9° |
| C07 | C09 | C03 | 120.1° | 119.8° |
| C07 | C09 | H091 | 120.0° | 120.1° |
| C09 | C03 | C02 | 118.6° | 120.1° |
| C03 | C09 | H091 | 119.9° | 120.2° |
| C03 | C02 | N01 | 179.2° | 180.0° |
| H111 | C11 | H112 | 109.5° | 110.8° |
| H121 | C12 | H122 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C13 | H141 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 179.4° | 179.8° |
| N15 | C14 | C13 | N17 | 0.1° | 0.2° |
| C14 | N15 | C16 | N17 | 0.1° | 0.1° |
| C14 | N15 | C16 | H161 | 179.9° | 179.9° |
| C13 | C14 | N15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C12 | N17 | 179.4° | 180.0° |
| C14 | C13 | C12 | C11 | 179.3° | 163.5° |
| C14 | C13 | N17 | C16 | 0.1° | 0.3° |
| C14 | C13 | N17 | C10 | 179.9° | 179.6° |
| C14 | C13 | C12 | H121 | 61.5° | 77.9° |
| C14 | C13 | C12 | H122 | 60.0° | 44.7° |
| N15 | C16 | N17 | C13 | 0.1° | 0.2° |
| N15 | C16 | N17 | H161 | 180.0° | 179.9° |
| N15 | C16 | N17 | C10 | 179.9° | 179.6° |
| C16 | N15 | C14 | H141 | 180.0° | 180.0° |
| C13 | C12 | C11 | H121 | 119.3° | 118.6° |
| C13 | C12 | C11 | H122 | 119.3° | 118.7° |
| C12 | C13 | N17 | C16 | 179.7° | 179.7° |
| C12 | C13 | N17 | C10 | 0.3° | 0.3° |
| C13 | C12 | C11 | C10 | 1.9° | 25.3° |
| C13 | C12 | C11 | H111 | 121.6° | 92.9° |
| C13 | C12 | C11 | H112 | 117.8° | 143.5° |
| C13 | C12 | H121 | H122 | 122.2° | 122.5° |
| C12 | C13 | C14 | H141 | 0.6° | 0.1° |
| N17 | C13 | C12 | C11 | 1.4° | 16.5° |
| C13 | N17 | C16 | C10 | 180.0° | 179.9° |
| C13 | N17 | C10 | C11 | 0.9° | 17.2° |
| C13 | N17 | C10 | C06 | 122.1° | 101.9° |
| C13 | N17 | C10 | H101 | 115.1° | 136.3° |
| N17 | C13 | C12 | H121 | 117.9° | 102.1° |
| N17 | C13 | C12 | H122 | 120.6° | 135.3° |
| N17 | C13 | C14 | H141 | 179.9° | 179.9° |
| C13 | N17 | C16 | H161 | 179.9° | 179.8° |
| C12 | C11 | C10 | N17 | 1.8° | 26.0° |
| C12 | C11 | C10 | H111 | 119.7° | 118.1° |
| C12 | C11 | C10 | H112 | 119.7° | 118.2° |
| C12 | C11 | C10 | C06 | 125.5° | 93.2° |
| C12 | C11 | C10 | H101 | 116.7° | 145.1° |
| C12 | C11 | H111 | H112 | 120.9° | 123.7° |
| C11 | C12 | H121 | H122 | 122.2° | 122.7° |
| C16 | N17 | C10 | C11 | 179.0° | 162.9° |
| C16 | N17 | C10 | C06 | 57.9° | 77.9° |
| C16 | N17 | C10 | H101 | 64.9° | 43.8° |
| N17 | C10 | C11 | C06 | 127.2° | 119.1° |
| N17 | C10 | C11 | H101 | 115.0° | 119.1° |
| N17 | C10 | C06 | H101 | 123.2° | 121.8° |
| N17 | C10 | C06 | C05 | 18.7° | 57.5° |
| N17 | C10 | C06 | C07 | 161.5° | 122.6° |
| N17 | C10 | C11 | H111 | 121.5° | 92.2° |
| N17 | C10 | C11 | H112 | 117.9° | 144.2° |
| C10 | N17 | C16 | H161 | 0.1° | 0.3° |
| C11 | C10 | C06 | H101 | 117.5° | 121.7° |
| C11 | C10 | C06 | C05 | 100.7° | 58.9° |
| C11 | C10 | C06 | C07 | 79.1° | 121.0° |
| C10 | C11 | H111 | H112 | 120.9° | 123.7° |
| C10 | C11 | C12 | H121 | 117.3° | 93.3° |
| C10 | C11 | C12 | H122 | 121.2° | 144.0° |
| C10 | C06 | C05 | C04 | 179.8° | 180.0° |
| C10 | C06 | C05 | C07 | 179.8° | 179.9° |
| C10 | C06 | C07 | F08 | 0.2° | 0.0° |
| C10 | C06 | C07 | C09 | 179.9° | 180.0° |
| C10 | C06 | C05 | H051 | 0.2° | 0.1° |
| C06 | C10 | C11 | H111 | 5.8° | 148.7° |
| C06 | C10 | C11 | H112 | 114.8° | 25.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C03 | C09 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C07 | F08 | 180.0° | 179.9° |
| C05 | C06 | C07 | C09 | 0.0° | 0.1° |
| C05 | C06 | C10 | H101 | 141.8° | 179.4° |
| C06 | C05 | C04 | H041 | 179.9° | 179.9° |
| C04 | C03 | C09 | C07 | 0.1° | 0.0° |
| C04 | C03 | C09 | C02 | 179.9° | 179.7° |
| C04 | C03 | C02 | N01 | 176.1° | 48.2° |
| C03 | C04 | C05 | H051 | 179.9° | 180.0° |
| C04 | C03 | C09 | H091 | 179.9° | 179.8° |
| C06 | C07 | F08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C09 | C03 | 0.0° | 0.1° |
| C07 | C06 | C10 | H101 | 38.3° | 0.7° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C09 | H091 | 180.0° | 179.7° |
| F08 | C07 | C09 | C03 | 180.0° | 180.0° |
| F08 | C07 | C09 | H091 | 0.1° | 0.2° |
| C07 | C09 | C03 | H091 | 180.0° | 179.8° |
| C07 | C09 | C03 | C02 | 179.9° | 179.7° |
| C09 | C03 | C02 | N01 | 4.0° | 132.0° |
| C09 | C03 | C04 | H041 | 179.9° | 180.0° |
| C02 | C03 | C04 | H041 | 0.0° | 0.3° |
| C02 | C03 | C09 | H091 | 0.1° | 0.1° |
| H101 | C10 | C11 | H111 | 123.6° | 27.0° |
| H101 | C10 | C11 | H112 | 3.0° | 96.7° |
| H041 | C04 | C05 | H051 | 0.1° | 0.0° |
| H111 | C11 | C12 | H121 | 2.4° | 148.5° |
| H111 | C11 | C12 | H122 | 119.1° | 25.8° |
| H112 | C11 | C12 | H121 | 123.0° | 24.9° |
| H112 | C11 | C12 | H122 | 1.5° | 97.8° |
