YBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL26 | C25 | sing | 1.74Å | 1.78Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.53Å | |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.37Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C05 | N22 | sing | 1.36Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| N22 | C08 | sing | 1.38Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.53Å | |
| C09 | O21 | doub | 1.22Å | 1.19Å | |
| C09 | N10 | sing | 1.35Å | 1.45Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| N15 | C16 | sing | 1.32Å | 1.47Å | Aromatic |
| N15 | C14 | doub | 1.29Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| C11 | C14 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.34Å | 1.42Å | Aromatic |
| C14 | S20 | sing | 1.71Å | 1.63Å | Aromatic |
| C17 | S20 | sing | 1.76Å | 1.60Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O19 | sing | 1.43Å | 1.40Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 1.01Å | 1.00Å | |
| N13 | H14 | sing | 1.01Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å | |
| O19 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL26 | C25 | C24 | 120.0° | 119.9° |
| CL26 | C25 | C02 | 120.0° | 119.9° |
| C23 | C24 | C25 | 120.0° | 120.2° |
| C24 | C23 | C04 | 120.0° | 119.9° |
| C24 | C23 | H5 | 120.0° | 120.0° |
| C23 | C24 | H6 | 120.0° | 119.9° |
| C24 | C25 | C02 | 120.0° | 120.2° |
| C25 | C24 | H6 | 120.0° | 119.9° |
| C23 | C04 | C03 | 120.0° | 119.8° |
| C23 | C04 | C05 | 120.1° | 120.1° |
| C04 | C23 | H5 | 120.0° | 120.1° |
| C25 | C02 | C03 | 120.0° | 120.1° |
| C25 | C02 | F01 | 120.0° | 119.9° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C04 | C03 | C02 | 120.0° | 119.8° |
| C04 | C03 | H9 | 120.0° | 120.1° |
| C04 | C05 | C06 | 126.3° | 125.8° |
| C04 | C05 | N22 | 126.0° | 125.8° |
| C03 | C02 | F01 | 120.0° | 120.0° |
| C02 | C03 | H9 | 120.0° | 120.1° |
| C05 | C06 | C07 | 107.5° | 107.6° |
| C06 | C05 | N22 | 107.7° | 108.4° |
| C05 | C06 | H10 | 126.2° | 126.2° |
| C06 | C07 | C08 | 107.6° | 107.5° |
| C07 | C06 | H10 | 126.2° | 126.2° |
| C06 | C07 | H11 | 126.2° | 126.2° |
| C05 | N22 | C08 | 109.6° | 108.5° |
| C05 | N22 | H16 | 125.2° | 125.7° |
| C07 | C08 | N22 | 107.6° | 108.0° |
| C07 | C08 | C09 | 126.4° | 126.0° |
| C08 | C07 | H11 | 126.2° | 126.3° |
| N22 | C08 | C09 | 126.1° | 126.0° |
| C08 | N22 | H16 | 125.2° | 125.7° |
| C08 | C09 | O21 | 120.1° | 120.0° |
| C08 | C09 | N10 | 119.9° | 120.0° |
| O21 | C09 | N10 | 120.0° | 120.0° |
| C09 | N10 | C11 | 120.1° | 120.0° |
| C09 | N10 | H12 | 119.9° | 120.0° |
| N10 | C11 | C12 | 109.5° | 109.5° |
| N10 | C11 | C14 | 109.5° | 109.5° |
| N10 | C11 | H3 | 110.1° | 109.5° |
| C11 | N10 | H12 | 120.0° | 120.0° |
| C16 | N15 | C14 | 110.9° | 117.1° |
| N15 | C16 | C17 | 110.2° | 114.5° |
| N15 | C16 | H4 | 124.9° | 122.8° |
| N15 | C14 | C11 | 125.0° | 124.9° |
| N15 | C14 | S20 | 110.1° | 110.2° |
| C11 | C12 | N13 | 110.4° | 109.5° |
| C12 | C11 | C14 | 109.5° | 109.5° |
| C11 | C12 | H1 | 109.2° | 109.5° |
| C11 | C12 | H2 | 109.2° | 109.5° |
| C12 | C11 | H3 | 109.1° | 109.5° |
| N13 | C12 | H1 | 109.3° | 109.4° |
| N13 | C12 | H2 | 109.3° | 109.5° |
| C12 | N13 | H13 | 109.5° | 111.0° |
| C12 | N13 | H14 | 109.5° | 111.0° |
| C11 | C14 | S20 | 124.9° | 124.9° |
| C14 | C11 | H3 | 109.1° | 109.5° |
| C16 | C17 | S20 | 110.0° | 107.9° |
| C16 | C17 | C18 | 125.0° | 126.0° |
| C17 | C16 | H4 | 124.9° | 122.7° |
| C14 | S20 | C17 | 98.8° | 90.3° |
| S20 | C17 | C18 | 125.0° | 126.1° |
| C17 | C18 | O19 | 108.3° | 109.5° |
| C17 | C18 | H7 | 109.7° | 109.4° |
| C17 | C18 | H8 | 109.7° | 109.5° |
| O19 | C18 | H7 | 109.8° | 109.5° |
| O19 | C18 | H8 | 109.8° | 109.5° |
| C18 | O19 | H17 | 109.5° | 114.0° |
| H1 | C12 | H2 | 109.4° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.4° |
| H13 | N13 | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL26 | C25 | C24 | C23 | 180.0° | 179.7° |
| CL26 | C25 | C24 | C02 | 180.0° | 179.7° |
| CL26 | C25 | C02 | C03 | 180.0° | 179.7° |
| CL26 | C25 | C02 | F01 | 0.0° | 0.3° |
| CL26 | C25 | C24 | H6 | 0.0° | 0.3° |
| C23 | C24 | C25 | H6 | 180.0° | 180.0° |
| C24 | C23 | C04 | H5 | 180.0° | 179.9° |
| C23 | C24 | C25 | C02 | 0.0° | 0.0° |
| C24 | C23 | C04 | C03 | 0.0° | 0.1° |
| C24 | C23 | C04 | C05 | 180.0° | 180.0° |
| C25 | C24 | C23 | C04 | 0.0° | 0.0° |
| C24 | C25 | C02 | C03 | 0.0° | 0.0° |
| C24 | C25 | C02 | F01 | 180.0° | 180.0° |
| C25 | C24 | C23 | H5 | 179.9° | 179.9° |
| C23 | C04 | C03 | C05 | 179.9° | 179.9° |
| C23 | C04 | C03 | C02 | 0.0° | 0.1° |
| C23 | C04 | C05 | C06 | 4.7° | 0.2° |
| C23 | C04 | C05 | N22 | 175.3° | 180.0° |
| C04 | C23 | C24 | H6 | 179.9° | 179.9° |
| C23 | C04 | C03 | H9 | 179.9° | 180.0° |
| C25 | C02 | C03 | C04 | 0.0° | 0.0° |
| C25 | C02 | C03 | F01 | 179.9° | 180.0° |
| C02 | C25 | C24 | H6 | 179.9° | 180.0° |
| C25 | C02 | C03 | H9 | 179.9° | 180.0° |
| C04 | C03 | C02 | H9 | 180.0° | 179.9° |
| C04 | C03 | C02 | F01 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 175.3° | 179.7° |
| C03 | C04 | C05 | N22 | 4.8° | 0.1° |
| C03 | C04 | C23 | H5 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 180.0° | 180.0° |
| C04 | C05 | C06 | N22 | 180.0° | 179.8° |
| C04 | C05 | C06 | C07 | 180.0° | 179.9° |
| C04 | C05 | N22 | C08 | 180.0° | 179.8° |
| C05 | C04 | C23 | H5 | 0.0° | 0.1° |
| C05 | C04 | C03 | H9 | 0.0° | 0.1° |
| C04 | C05 | C06 | H10 | 0.1° | 0.0° |
| C04 | C05 | N22 | H16 | 0.1° | 0.1° |
| F01 | C02 | C03 | H9 | 0.0° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C05 | N22 | C08 | 0.0° | 0.4° |
| C05 | C06 | C07 | H11 | 180.0° | 179.9° |
| C06 | C05 | N22 | H16 | 180.0° | 179.7° |
| C07 | C06 | C05 | N22 | 0.0° | 0.2° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C06 | C07 | C08 | N22 | 0.0° | 0.3° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C05 | N22 | C08 | C07 | 0.0° | 0.4° |
| C05 | N22 | C08 | H16 | 180.0° | 179.9° |
| C05 | N22 | C08 | C09 | 180.0° | 179.9° |
| N22 | C05 | C06 | H10 | 180.0° | 179.8° |
| C07 | C08 | N22 | C09 | 179.9° | 179.7° |
| C07 | C08 | C09 | O21 | 19.7° | 0.1° |
| C07 | C08 | C09 | N10 | 160.4° | 180.0° |
| C08 | C07 | C06 | H10 | 180.0° | 180.0° |
| C07 | C08 | N22 | H16 | 180.0° | 179.7° |
| N22 | C08 | C09 | O21 | 160.4° | 179.7° |
| N22 | C08 | C09 | N10 | 19.6° | 0.3° |
| N22 | C08 | C07 | H11 | 180.0° | 179.7° |
| C08 | C09 | O21 | N10 | 179.9° | 180.0° |
| C08 | C09 | N10 | C11 | 180.0° | 180.0° |
| C09 | C08 | C07 | H11 | 0.1° | 0.0° |
| C08 | C09 | N10 | H12 | 0.0° | 0.0° |
| C09 | C08 | N22 | H16 | 0.0° | 0.0° |
| O21 | C09 | N10 | C11 | 0.0° | 0.0° |
| O21 | C09 | N10 | H12 | 179.9° | 179.9° |
| C09 | N10 | C11 | H12 | 180.0° | 180.0° |
| C09 | N10 | C11 | C12 | 55.1° | 85.0° |
| C09 | N10 | C11 | C14 | 65.0° | 155.0° |
| C09 | N10 | C11 | H3 | 175.0° | 35.0° |
| N10 | C11 | C14 | N15 | 18.5° | 44.6° |
| N10 | C11 | C12 | C14 | 120.1° | 120.0° |
| N10 | C11 | C12 | H3 | 120.6° | 120.0° |
| N10 | C11 | C12 | N13 | 89.1° | 55.0° |
| N10 | C11 | C14 | H3 | 120.6° | 120.0° |
| N10 | C11 | C14 | S20 | 161.6° | 135.0° |
| N10 | C11 | C12 | H1 | 150.8° | 175.0° |
| N10 | C11 | C12 | H2 | 31.1° | 65.0° |
| C16 | N15 | C14 | C11 | 180.0° | 180.0° |
| N15 | C16 | C17 | H4 | 180.0° | 179.8° |
| C16 | N15 | C14 | S20 | 0.1° | 0.3° |
| N15 | C16 | C17 | S20 | 0.0° | 0.2° |
| N15 | C16 | C17 | C18 | 179.9° | 179.7° |
| N15 | C14 | C11 | C12 | 101.6° | 75.3° |
| N15 | C14 | C11 | S20 | 179.9° | 179.7° |
| C14 | N15 | C16 | C17 | 0.0° | 0.0° |
| N15 | C14 | S20 | C17 | 0.0° | 0.3° |
| N15 | C14 | C11 | H3 | 139.1° | 164.6° |
| C14 | N15 | C16 | H4 | 179.9° | 179.8° |
| C11 | C12 | N13 | H1 | 120.1° | 120.0° |
| C11 | C12 | N13 | H2 | 120.2° | 120.0° |
| C12 | C11 | C14 | H3 | 119.3° | 120.0° |
| C12 | C11 | C14 | S20 | 78.3° | 105.0° |
| C11 | C12 | H1 | H2 | 119.6° | 120.1° |
| C12 | C11 | N10 | H12 | 124.9° | 94.9° |
| C11 | C12 | N13 | H13 | 180.0° | 56.0° |
| C11 | C12 | N13 | H14 | 60.0° | 180.0° |
| N13 | C12 | C11 | C14 | 150.8° | 175.0° |
| N13 | C12 | H1 | H2 | 119.6° | 120.0° |
| N13 | C12 | C11 | H3 | 31.5° | 65.0° |
| C12 | N13 | H13 | H14 | 120.0° | 124.0° |
| C11 | C14 | S20 | C17 | 180.0° | 180.0° |
| C14 | C11 | C12 | H1 | 30.7° | 65.0° |
| C14 | C11 | C12 | H2 | 89.0° | 55.0° |
| C14 | C11 | N10 | H12 | 115.0° | 25.0° |
| C16 | C17 | S20 | C14 | 0.0° | 0.3° |
| C16 | C17 | S20 | C18 | 179.9° | 179.9° |
| C16 | C17 | C18 | O19 | 148.5° | 89.9° |
| C16 | C17 | C18 | H7 | 91.7° | 150.1° |
| C16 | C17 | C18 | H8 | 28.7° | 30.1° |
| C14 | S20 | C17 | C18 | 180.0° | 179.7° |
| S20 | C14 | C11 | H3 | 41.0° | 15.0° |
| S20 | C17 | C18 | O19 | 31.4° | 90.0° |
| S20 | C17 | C16 | H4 | 180.0° | 180.0° |
| S20 | C17 | C18 | H7 | 88.4° | 30.0° |
| S20 | C17 | C18 | H8 | 151.3° | 149.9° |
| C17 | C18 | O19 | H7 | 119.8° | 120.0° |
| C17 | C18 | O19 | H8 | 119.8° | 120.1° |
| C18 | C17 | C16 | H4 | 0.1° | 0.0° |
| C17 | C18 | H7 | H8 | 120.5° | 120.0° |
| C17 | C18 | O19 | H17 | 180.0° | 180.0° |
| O19 | C18 | H7 | H8 | 120.5° | 120.0° |
| H1 | C12 | C11 | H3 | 88.7° | 55.0° |
| H1 | C12 | N13 | H13 | 59.9° | 64.0° |
| H1 | C12 | N13 | H14 | 179.9° | 60.0° |
| H2 | C12 | C11 | H3 | 151.7° | 175.0° |
| H2 | C12 | N13 | H13 | 59.8° | 176.0° |
| H2 | C12 | N13 | H14 | 60.2° | 60.0° |
| H3 | C11 | N10 | H12 | 5.0° | 145.1° |
| H5 | C23 | C24 | H6 | 0.1° | 0.0° |
| H7 | C18 | O19 | H17 | 60.2° | 60.0° |
| H8 | C18 | O19 | H17 | 60.2° | 60.0° |
| H10 | C06 | C07 | H11 | 0.0° | 0.1° |
