YDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.71Å | 1.73Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.71Å | Aromatic |
| C02 | C03 | doub | 1.37Å | 1.38Å | Aromatic |
| C02 | N06 | sing | 1.38Å | 1.40Å | |
| C03 | C04 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C10 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | doub | 1.34Å | 1.38Å | Aromatic |
| C05 | C19 | sing | 1.48Å | 1.45Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.38Å | |
| C07 | N08 | sing | 1.35Å | 1.37Å | |
| C07 | O09 | doub | 1.22Å | 1.23Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.38Å | |
| C14 | N15 | sing | 1.47Å | 1.48Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| N15 | C2 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | O1 | sing | 1.43Å | 1.42Å | |
| C19 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | O1 | sing | 1.36Å | 1.39Å | |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | S01 | C05 | 93.6° | 92.0° |
| S01 | C02 | C03 | 111.0° | 110.4° |
| S01 | C02 | N06 | 123.7° | 124.8° |
| S01 | C05 | C04 | 109.1° | 110.2° |
| S01 | C05 | C19 | 120.3° | 124.9° |
| C03 | C02 | N06 | 125.2° | 124.8° |
| C02 | C03 | C04 | 110.9° | 113.7° |
| C02 | C03 | C10 | 121.4° | 123.1° |
| C02 | N06 | C07 | 122.0° | 120.0° |
| C02 | N06 | H06 | 119.0° | 120.1° |
| C04 | C03 | C10 | 127.7° | 123.1° |
| C03 | C04 | C05 | 115.3° | 113.7° |
| C03 | C04 | H04 | 122.3° | 123.2° |
| C03 | C10 | O11 | 122.4° | 120.0° |
| C03 | C10 | N12 | 113.5° | 120.0° |
| C04 | C05 | C19 | 130.5° | 124.9° |
| C05 | C04 | H04 | 122.4° | 123.1° |
| C05 | C19 | C20 | 121.9° | 120.1° |
| C05 | C19 | C24 | 119.1° | 120.1° |
| N06 | C07 | N08 | 113.5° | 120.0° |
| N06 | C07 | O09 | 123.6° | 120.0° |
| C07 | N06 | H06 | 119.0° | 119.9° |
| N08 | C07 | O09 | 122.9° | 120.0° |
| C07 | N08 | H081 | 120.0° | 120.0° |
| C07 | N08 | H082 | 120.0° | 120.0° |
| O11 | C10 | N12 | 124.1° | 120.0° |
| C10 | N12 | H121 | 120.0° | 120.0° |
| C10 | N12 | H122 | 120.0° | 120.1° |
| C14 | N15 | C16 | 112.1° | 111.0° |
| C14 | N15 | C2 | 112.0° | 111.0° |
| N15 | C14 | H141 | 109.5° | 109.5° |
| N15 | C14 | H142 | 109.5° | 109.5° |
| N15 | C14 | H143 | 109.5° | 109.4° |
| C16 | N15 | C2 | 112.3° | 111.0° |
| N15 | C16 | C17 | 106.9° | 109.5° |
| N15 | C16 | H161 | 110.4° | 109.5° |
| N15 | C16 | H162 | 110.3° | 109.5° |
| N15 | C2 | H21C | 109.5° | 109.5° |
| N15 | C2 | H22C | 109.5° | 109.4° |
| N15 | C2 | H23C | 109.5° | 109.5° |
| C16 | C17 | O1 | 108.2° | 109.5° |
| C17 | C16 | H161 | 110.4° | 109.5° |
| C17 | C16 | H162 | 110.4° | 109.5° |
| C16 | C17 | H171 | 109.9° | 109.5° |
| C16 | C17 | H172 | 109.9° | 109.5° |
| C17 | O1 | C22 | 109.2° | 117.0° |
| O1 | C17 | H171 | 109.9° | 109.5° |
| O1 | C17 | H172 | 109.9° | 109.4° |
| C20 | C19 | C24 | 119.0° | 119.8° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C19 | C24 | C23 | 120.6° | 119.9° |
| C19 | C24 | H24 | 119.7° | 120.0° |
| C20 | C21 | C22 | 118.6° | 120.1° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | H21 | 120.7° | 119.9° |
| C21 | C22 | C23 | 120.6° | 120.2° |
| C21 | C22 | O1 | 123.9° | 119.9° |
| C22 | C21 | H21 | 120.7° | 120.0° |
| C23 | C22 | O1 | 115.5° | 119.9° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C24 | C23 | H23 | 120.0° | 119.9° |
| H081 | N08 | H082 | 120.0° | 120.0° |
| H121 | N12 | H122 | 120.0° | 119.9° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H161 | C16 | H162 | 108.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | N06 | 179.9° | 180.0° |
| S01 | C02 | C03 | C04 | 0.2° | 0.0° |
| S01 | C02 | C03 | C10 | 179.5° | 180.0° |
| C02 | S01 | C05 | C04 | 0.4° | 0.0° |
| C02 | S01 | C05 | C19 | 179.2° | 180.0° |
| S01 | C02 | N06 | C07 | 8.1° | 0.1° |
| S01 | C02 | N06 | H06 | 171.9° | 180.0° |
| C05 | S01 | C02 | C03 | 0.1° | 0.0° |
| C05 | S01 | C02 | N06 | 180.0° | 180.0° |
| S01 | C05 | C04 | C03 | 0.6° | 0.0° |
| S01 | C05 | C04 | C19 | 178.6° | 180.0° |
| S01 | C05 | C19 | C20 | 0.2° | 0.0° |
| S01 | C05 | C19 | C24 | 177.9° | 179.7° |
| S01 | C05 | C04 | H04 | 179.4° | 180.0° |
| C02 | C03 | C04 | C10 | 179.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C02 | N06 | C07 | 171.8° | 180.0° |
| C02 | C03 | C10 | O11 | 2.4° | 0.1° |
| C02 | C03 | C10 | N12 | 175.5° | 180.0° |
| C03 | C02 | N06 | H06 | 8.2° | 0.1° |
| C02 | C03 | C04 | H04 | 179.5° | 180.0° |
| N06 | C02 | C03 | C04 | 179.8° | 180.0° |
| N06 | C02 | C03 | C10 | 0.5° | 0.0° |
| C02 | N06 | C07 | H06 | 180.0° | 179.9° |
| C02 | N06 | C07 | N08 | 168.4° | 180.0° |
| C02 | N06 | C07 | O09 | 11.8° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C19 | 179.2° | 180.0° |
| C04 | C03 | C10 | O11 | 178.4° | 180.0° |
| C04 | C03 | C10 | N12 | 3.6° | 0.1° |
| C10 | C03 | C04 | C05 | 179.7° | 180.0° |
| C03 | C10 | O11 | N12 | 177.8° | 179.9° |
| C10 | C03 | C04 | H04 | 0.3° | 0.1° |
| C03 | C10 | N12 | H121 | 177.9° | 0.1° |
| C03 | C10 | N12 | H122 | 2.1° | 180.0° |
| C04 | C05 | C19 | C20 | 178.7° | 180.0° |
| C04 | C05 | C19 | C24 | 0.6° | 0.3° |
| C05 | C19 | C20 | C24 | 178.1° | 179.7° |
| C05 | C19 | C20 | C21 | 178.4° | 180.0° |
| C05 | C19 | C24 | C23 | 178.8° | 179.8° |
| C19 | C05 | C04 | H04 | 0.8° | 0.1° |
| C05 | C19 | C20 | H20 | 1.6° | 0.1° |
| C05 | C19 | C24 | H24 | 1.2° | 0.0° |
| N06 | C07 | N08 | O09 | 179.8° | 180.0° |
| N06 | C07 | N08 | H081 | 179.8° | 0.0° |
| N06 | C07 | N08 | H082 | 0.2° | 180.0° |
| N08 | C07 | N06 | H06 | 11.6° | 0.1° |
| C07 | N08 | H081 | H082 | 180.0° | 180.0° |
| O09 | C07 | N06 | H06 | 168.2° | 179.9° |
| O09 | C07 | N08 | H081 | 0.0° | 180.0° |
| O09 | C07 | N08 | H082 | 180.0° | 0.0° |
| O11 | C10 | N12 | H121 | 0.0° | 180.0° |
| O11 | C10 | N12 | H122 | 180.0° | 0.1° |
| C10 | N12 | H121 | H122 | 180.0° | 179.9° |
| C14 | N15 | C16 | C2 | 127.1° | 123.9° |
| C14 | N15 | C16 | C17 | 136.1° | 164.1° |
| N15 | C14 | H141 | H142 | 120.0° | 120.0° |
| N15 | C14 | H141 | H143 | 120.0° | 119.9° |
| N15 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | N15 | C16 | H161 | 103.9° | 44.1° |
| C14 | N15 | C16 | H162 | 16.1° | 75.9° |
| C14 | N15 | C2 | H21C | 180.0° | 56.1° |
| C14 | N15 | C2 | H22C | 60.0° | 176.0° |
| C14 | N15 | C2 | H23C | 60.0° | 64.0° |
| N15 | C16 | C17 | H161 | 120.0° | 120.0° |
| N15 | C16 | C17 | H162 | 120.0° | 120.0° |
| N15 | C16 | C17 | O1 | 53.6° | 64.2° |
| C16 | N15 | C14 | H141 | 180.0° | 55.0° |
| C16 | N15 | C14 | H142 | 60.0° | 175.0° |
| C16 | N15 | C14 | H143 | 60.0° | 64.9° |
| N15 | C16 | H161 | H162 | 121.0° | 120.0° |
| C16 | N15 | C2 | H21C | 52.8° | 180.0° |
| C16 | N15 | C2 | H22C | 172.8° | 60.0° |
| C16 | N15 | C2 | H23C | 67.2° | 60.0° |
| N15 | C16 | C17 | H171 | 66.4° | 175.8° |
| N15 | C16 | C17 | H172 | 173.6° | 55.7° |
| C2 | N15 | C16 | C17 | 96.8° | 72.0° |
| C2 | N15 | C14 | H141 | 52.7° | 179.0° |
| C2 | N15 | C14 | H142 | 172.7° | 61.0° |
| C2 | N15 | C14 | H143 | 67.3° | 59.0° |
| C2 | N15 | C16 | H161 | 23.2° | 168.1° |
| C2 | N15 | C16 | H162 | 143.2° | 48.1° |
| N15 | C2 | H21C | H22C | 120.0° | 119.9° |
| N15 | C2 | H21C | H23C | 120.0° | 120.1° |
| N15 | C2 | H22C | H23C | 120.0° | 120.0° |
| C16 | C17 | O1 | H171 | 120.0° | 120.0° |
| C16 | C17 | O1 | H172 | 120.0° | 120.0° |
| C16 | C17 | O1 | C22 | 164.9° | 180.0° |
| C17 | C16 | H161 | H162 | 121.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.6° | 120.0° |
| C17 | O1 | C22 | C21 | 1.4° | 180.0° |
| C17 | O1 | C22 | C23 | 178.8° | 0.0° |
| O1 | C17 | C16 | H161 | 173.6° | 55.8° |
| O1 | C17 | C16 | H162 | 66.4° | 175.7° |
| O1 | C17 | H171 | H172 | 120.5° | 120.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C24 | C23 | 0.6° | 0.5° |
| C20 | C19 | C24 | H24 | 179.4° | 179.7° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.3° |
| C19 | C24 | C23 | C22 | 0.6° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C19 | C20 | H20 | 179.7° | 179.8° |
| C19 | C24 | C23 | H23 | 179.4° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | O1 | 179.8° | 180.0° |
| C21 | C22 | C23 | O1 | 179.8° | 179.9° |
| C21 | C22 | C23 | C24 | 0.3° | 0.3° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.7° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.3° | 179.7° |
| C23 | C22 | C21 | H21 | 180.0° | 180.0° |
| O1 | C22 | C23 | C24 | 179.8° | 179.8° |
| C22 | O1 | C17 | H171 | 44.9° | 60.0° |
| C22 | O1 | C17 | H172 | 75.1° | 60.0° |
| O1 | C22 | C21 | H21 | 0.2° | 0.1° |
| O1 | C22 | C23 | H23 | 0.2° | 0.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 53.6° | 64.2° |
| H161 | C16 | C17 | H172 | 66.4° | 175.7° |
| H162 | C16 | C17 | H171 | 173.6° | 55.8° |
| H162 | C16 | C17 | H172 | 53.6° | 64.3° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H24 | C24 | C23 | H23 | 0.7° | 0.1° |
