Y9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C02 | sing | 1.36Å | 1.40Å | |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.36Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
| C05 | N07 | sing | 1.34Å | 1.35Å | Aromatic |
| C04 | S09 | sing | 1.76Å | 1.74Å | Aromatic |
| N07 | C08 | doub | 1.30Å | 1.31Å | Aromatic |
| S09 | C08 | sing | 1.76Å | 1.74Å | Aromatic |
| C08 | C10 | sing | 1.46Å | 1.53Å | |
| C10 | C11 | doub | 1.35Å | 1.32Å | |
| C11 | C12 | sing | 1.43Å | 1.53Å | |
| C12 | C13 | trip | 1.17Å | 1.18Å | |
| C13 | C14 | sing | 1.43Å | 1.53Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.33Å | 1.32Å | Aromatic |
| C17 | N20 | sing | 1.39Å | 1.45Å | |
| N20 | C21 | sing | 1.46Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| N20 | H12 | sing | 0.97Å | 1.00Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C02 | C01 | 120.0° | 120.1° |
| O22 | C02 | C03 | 120.0° | 120.0° |
| C02 | O22 | H13 | 109.5° | 114.0° |
| C02 | C01 | C06 | 120.0° | 120.8° |
| C01 | C02 | C03 | 120.0° | 119.9° |
| C02 | C01 | H6 | 120.0° | 119.6° |
| C01 | C06 | C05 | 120.0° | 120.6° |
| C06 | C01 | H6 | 120.0° | 119.6° |
| C01 | C06 | H8 | 120.0° | 119.7° |
| C02 | C03 | C04 | 120.0° | 120.0° |
| C02 | C03 | H7 | 120.0° | 120.0° |
| C06 | C05 | C04 | 119.9° | 118.3° |
| C06 | C05 | N07 | 123.1° | 128.7° |
| C05 | C06 | H8 | 120.0° | 119.7° |
| C03 | C04 | C05 | 120.0° | 120.4° |
| C03 | C04 | S09 | 135.8° | 131.2° |
| C04 | C03 | H7 | 120.0° | 120.0° |
| C04 | C05 | N07 | 117.0° | 113.0° |
| C05 | C04 | S09 | 104.1° | 108.4° |
| C05 | N07 | C08 | 117.0° | 118.0° |
| C04 | S09 | C08 | 95.3° | 90.4° |
| N07 | C08 | S09 | 106.7° | 110.2° |
| N07 | C08 | C10 | 126.5° | 124.9° |
| S09 | C08 | C10 | 126.8° | 124.9° |
| C08 | C10 | C11 | 119.9° | 120.0° |
| C08 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H1 | 120.0° | 120.0° |
| C10 | C11 | H9 | 120.0° | 120.1° |
| C11 | C12 | C13 | 180.0° | 179.9° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C12 | C13 | C14 | 179.9° | 179.9° |
| C13 | C14 | C19 | 120.9° | 120.5° |
| C13 | C14 | C15 | 120.8° | 120.5° |
| C19 | C14 | C15 | 118.3° | 119.0° |
| C14 | C19 | C18 | 118.5° | 118.5° |
| C14 | C19 | H11 | 120.7° | 120.8° |
| C14 | C15 | N16 | 122.4° | 120.5° |
| C14 | C15 | H2 | 118.8° | 119.8° |
| C19 | C18 | C17 | 119.6° | 119.4° |
| C19 | C18 | H10 | 120.2° | 120.3° |
| C18 | C19 | H11 | 120.8° | 120.7° |
| C15 | N16 | C17 | 120.3° | 121.7° |
| N16 | C15 | H2 | 118.8° | 119.7° |
| C18 | C17 | N16 | 121.0° | 121.0° |
| C18 | C17 | N20 | 119.5° | 119.5° |
| C17 | C18 | H10 | 120.2° | 120.3° |
| N16 | C17 | N20 | 119.4° | 119.5° |
| C17 | N20 | C21 | 120.1° | 120.0° |
| C17 | N20 | H12 | 106.8° | 120.0° |
| N20 | C21 | H3 | 109.5° | 109.5° |
| N20 | C21 | H4 | 109.5° | 109.5° |
| N20 | C21 | H5 | 109.5° | 109.5° |
| C21 | N20 | H12 | 106.7° | 120.1° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H3 | C21 | H5 | 109.4° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C02 | C01 | C03 | 178.7° | 180.0° |
| O22 | C02 | C01 | C06 | 178.6° | 180.0° |
| O22 | C02 | C03 | C04 | 178.7° | 180.0° |
| O22 | C02 | C01 | H6 | 1.4° | 0.3° |
| O22 | C02 | C03 | H7 | 1.3° | 0.0° |
| C02 | C01 | C06 | H6 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C02 | C01 | C06 | H8 | 179.9° | 179.9° |
| C01 | C02 | O22 | H13 | 180.0° | 90.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C06 | C05 | H8 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C01 | C06 | C05 | N07 | 178.1° | 180.0° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | S09 | 177.5° | 180.0° |
| C03 | C02 | C01 | H6 | 179.9° | 179.7° |
| C03 | C02 | O22 | H13 | 1.3° | 90.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | N07 | 178.0° | 180.0° |
| C06 | C05 | C04 | S09 | 178.1° | 180.0° |
| C06 | C05 | N07 | C08 | 178.0° | 180.0° |
| C05 | C06 | C01 | H6 | 179.8° | 179.7° |
| C03 | C04 | C05 | S09 | 178.3° | 180.0° |
| C03 | C04 | C05 | N07 | 178.2° | 180.0° |
| C03 | C04 | S09 | C08 | 177.8° | 180.0° |
| C04 | C05 | N07 | C08 | 0.1° | 0.0° |
| C05 | C04 | S09 | C08 | 0.1° | 0.0° |
| C05 | C04 | C03 | H7 | 179.9° | 180.0° |
| C04 | C05 | C06 | H8 | 179.8° | 179.9° |
| N07 | C05 | C04 | S09 | 0.1° | 0.0° |
| C05 | N07 | C08 | S09 | 0.0° | 0.0° |
| C05 | N07 | C08 | C10 | 180.0° | 179.9° |
| N07 | C05 | C06 | H8 | 1.9° | 0.1° |
| C04 | S09 | C08 | N07 | 0.0° | 0.0° |
| C04 | S09 | C08 | C10 | 180.0° | 179.9° |
| S09 | C04 | C03 | H7 | 2.5° | 0.0° |
| N07 | C08 | S09 | C10 | 180.0° | 179.9° |
| N07 | C08 | C10 | C11 | 177.0° | 0.1° |
| N07 | C08 | C10 | H1 | 3.0° | 179.7° |
| S09 | C08 | C10 | C11 | 3.0° | 180.0° |
| S09 | C08 | C10 | H1 | 177.0° | 0.4° |
| C08 | C10 | C11 | H1 | 180.0° | 179.7° |
| C08 | C10 | C11 | C12 | 180.0° | 179.7° |
| C08 | C10 | C11 | H9 | 0.1° | 0.3° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 151.2° | 74.4° |
| C11 | C12 | C13 | C14 | 141.6° | 176.2° |
| C12 | C11 | C10 | H1 | 0.0° | 0.1° |
| C12 | C13 | C14 | C19 | 11.9° | 78.2° |
| C12 | C13 | C14 | C15 | 165.6° | 101.8° |
| C13 | C12 | C11 | H9 | 28.8° | 105.7° |
| C13 | C14 | C19 | C15 | 177.5° | 180.0° |
| C13 | C14 | C19 | C18 | 177.5° | 180.0° |
| C13 | C14 | C15 | N16 | 177.6° | 180.0° |
| C13 | C14 | C15 | H2 | 2.4° | 0.3° |
| C13 | C14 | C19 | H11 | 2.4° | 0.1° |
| C14 | C19 | C18 | H11 | 180.0° | 179.9° |
| C19 | C14 | C15 | N16 | 0.1° | 0.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | C14 | C15 | H2 | 179.9° | 179.7° |
| C14 | C19 | C18 | H10 | 180.0° | 179.8° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C14 | C15 | N16 | H2 | 180.0° | 179.7° |
| C14 | C15 | N16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C19 | H11 | 179.9° | 180.0° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 0.0° | 0.5° |
| C19 | C18 | C17 | N20 | 179.0° | 180.0° |
| C15 | N16 | C17 | C18 | 0.1° | 0.6° |
| C15 | N16 | C17 | N20 | 179.0° | 180.0° |
| C18 | C17 | N16 | N20 | 178.9° | 179.4° |
| C18 | C17 | N20 | C21 | 151.9° | 0.6° |
| C17 | C18 | C19 | H11 | 180.0° | 179.7° |
| C18 | C17 | N20 | H12 | 30.4° | 179.5° |
| N16 | C17 | N20 | C21 | 29.2° | 180.0° |
| C17 | N16 | C15 | H2 | 179.9° | 180.0° |
| N16 | C17 | C18 | H10 | 180.0° | 179.4° |
| N16 | C17 | N20 | H12 | 150.6° | 0.1° |
| C17 | N20 | C21 | H12 | 121.5° | 180.0° |
| C17 | N20 | C21 | H3 | 180.0° | 60.0° |
| C17 | N20 | C21 | H4 | 60.0° | 60.0° |
| C17 | N20 | C21 | H5 | 60.0° | 180.0° |
| N20 | C17 | C18 | H10 | 1.1° | 0.0° |
| N20 | C21 | H3 | H4 | 120.0° | 120.1° |
| N20 | C21 | H3 | H5 | 120.0° | 120.0° |
| N20 | C21 | H4 | H5 | 120.0° | 120.0° |
| H1 | C10 | C11 | H9 | 179.9° | 180.0° |
| H3 | C21 | H4 | H5 | 120.0° | 119.9° |
| H3 | C21 | N20 | H12 | 58.5° | 120.0° |
| H4 | C21 | N20 | H12 | 178.5° | 120.0° |
| H5 | C21 | N20 | H12 | 61.4° | 0.0° |
| H6 | C01 | C06 | H8 | 0.1° | 0.3° |
| H10 | C18 | C19 | H11 | 0.0° | 0.3° |
