9Y1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.22Å | 1.24Å | |
| O21 | C20 | sing | 1.35Å | 1.24Å | |
| C20 | C19 | sing | 1.47Å | 1.53Å | |
| C19 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.41Å | Aromatic |
| C23 | S24 | sing | 1.71Å | 1.73Å | Aromatic |
| N18 | C17 | doub | 1.30Å | 1.30Å | Aromatic |
| S24 | C17 | sing | 1.76Å | 1.80Å | Aromatic |
| C17 | N16 | sing | 1.39Å | 1.41Å | |
| N15 | N16 | sing | 1.40Å | 1.34Å | Aromatic |
| N15 | C07 | doub | 1.32Å | 1.37Å | Aromatic |
| N16 | C05 | sing | 1.36Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| F01 | C02 | sing | 1.40Å | 1.33Å | |
| C07 | C08 | sing | 1.48Å | 1.44Å | |
| C07 | C06 | sing | 1.41Å | 1.42Å | Aromatic |
| C08 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.32Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.35Å | 1.38Å | Aromatic |
| C05 | C02 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | F04 | sing | 1.40Å | 1.35Å | |
| C02 | F03 | sing | 1.40Å | 1.34Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| O21 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | O21 | 129.9° | 120.0° |
| O22 | C20 | C19 | 115.8° | 120.0° |
| O21 | C20 | C19 | 114.3° | 120.1° |
| C20 | O21 | H7 | 109.5° | 117.0° |
| C20 | C19 | C23 | 123.2° | 122.6° |
| C20 | C19 | N18 | 121.2° | 122.5° |
| C23 | C19 | N18 | 115.6° | 115.0° |
| C19 | C23 | S24 | 111.7° | 109.2° |
| C19 | C23 | H3 | 124.1° | 125.4° |
| C19 | N18 | C17 | 109.8° | 115.7° |
| C23 | S24 | C17 | 87.5° | 90.7° |
| S24 | C23 | H3 | 124.2° | 125.4° |
| N18 | C17 | S24 | 115.4° | 109.5° |
| N18 | C17 | N16 | 126.8° | 125.2° |
| S24 | C17 | N16 | 117.7° | 125.3° |
| C17 | N16 | N15 | 124.9° | 126.0° |
| C17 | N16 | C05 | 124.1° | 126.0° |
| N16 | N15 | C07 | 106.5° | 108.2° |
| N15 | N16 | C05 | 110.9° | 108.0° |
| N15 | C07 | C08 | 125.2° | 126.0° |
| N15 | C07 | C06 | 109.7° | 108.1° |
| N16 | C05 | C06 | 107.1° | 107.9° |
| N16 | C05 | C02 | 126.3° | 126.0° |
| C10 | C09 | C08 | 119.8° | 119.9° |
| C09 | C10 | C11 | 120.0° | 120.1° |
| C10 | C09 | H5 | 120.1° | 120.0° |
| C09 | C10 | H6 | 120.0° | 120.0° |
| C09 | C08 | C07 | 119.4° | 120.1° |
| C09 | C08 | C14 | 120.0° | 119.8° |
| C08 | C09 | H5 | 120.1° | 120.1° |
| C10 | C11 | F12 | 119.9° | 119.9° |
| C10 | C11 | C13 | 120.4° | 120.2° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| F01 | C02 | C05 | 116.1° | 109.5° |
| F01 | C02 | F04 | 105.0° | 109.4° |
| F01 | C02 | F03 | 105.8° | 109.5° |
| C08 | C07 | C06 | 125.0° | 125.9° |
| C07 | C08 | C14 | 120.5° | 120.1° |
| C07 | C06 | C05 | 105.7° | 107.9° |
| C07 | C06 | H4 | 127.2° | 126.1° |
| C08 | C14 | C13 | 120.0° | 119.9° |
| C08 | C14 | H2 | 120.0° | 120.1° |
| F12 | C11 | C13 | 119.8° | 119.9° |
| C11 | C13 | C14 | 119.8° | 120.1° |
| C11 | C13 | H1 | 120.1° | 119.9° |
| C06 | C05 | C02 | 126.5° | 126.1° |
| C05 | C06 | H4 | 127.2° | 126.0° |
| C05 | C02 | F04 | 111.7° | 109.5° |
| C05 | C02 | F03 | 112.5° | 109.5° |
| C14 | C13 | H1 | 120.1° | 120.0° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| F04 | C02 | F03 | 104.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | O21 | C19 | 179.1° | 180.0° |
| O22 | C20 | C19 | C23 | 5.1° | 0.0° |
| O22 | C20 | C19 | N18 | 174.5° | 179.9° |
| O22 | C20 | O21 | H7 | 0.0° | 0.0° |
| O21 | C20 | C19 | C23 | 175.6° | 179.9° |
| O21 | C20 | C19 | N18 | 4.8° | 0.1° |
| C20 | C19 | C23 | N18 | 179.6° | 179.9° |
| C20 | C19 | C23 | S24 | 179.6° | 180.0° |
| C20 | C19 | N18 | C17 | 180.0° | 179.8° |
| C20 | C19 | C23 | H3 | 0.3° | 0.2° |
| C19 | C20 | O21 | H7 | 179.1° | 180.0° |
| C19 | C23 | S24 | H3 | 180.0° | 179.9° |
| C23 | C19 | N18 | C17 | 0.4° | 0.1° |
| C19 | C23 | S24 | C17 | 0.2° | 0.2° |
| N18 | C19 | C23 | S24 | 0.1° | 0.1° |
| C19 | N18 | C17 | S24 | 0.5° | 0.2° |
| C19 | N18 | C17 | N16 | 179.2° | 179.9° |
| N18 | C19 | C23 | H3 | 179.9° | 180.0° |
| C23 | S24 | C17 | N18 | 0.4° | 0.2° |
| C23 | S24 | C17 | N16 | 179.2° | 180.0° |
| N18 | C17 | S24 | N16 | 178.8° | 179.7° |
| N18 | C17 | N16 | N15 | 146.6° | 0.1° |
| N18 | C17 | N16 | C05 | 35.0° | 179.9° |
| S24 | C17 | N16 | N15 | 34.7° | 179.6° |
| S24 | C17 | N16 | C05 | 143.6° | 0.3° |
| C17 | S24 | C23 | H3 | 179.8° | 179.9° |
| C17 | N16 | N15 | C05 | 178.5° | 179.9° |
| C17 | N16 | N15 | C07 | 179.4° | 180.0° |
| C17 | N16 | C05 | C06 | 179.0° | 179.9° |
| C17 | N16 | C05 | C02 | 0.8° | 0.1° |
| N16 | N15 | C07 | C08 | 179.1° | 180.0° |
| N16 | N15 | C07 | C06 | 1.0° | 0.1° |
| N15 | N16 | C05 | C06 | 0.4° | 0.0° |
| N15 | N16 | C05 | C02 | 179.4° | 180.0° |
| C07 | N15 | N16 | C05 | 0.9° | 0.1° |
| N15 | C07 | C08 | C09 | 12.6° | 179.9° |
| N15 | C07 | C08 | C06 | 177.8° | 179.9° |
| N15 | C07 | C08 | C14 | 169.5° | 0.1° |
| N15 | C07 | C06 | C05 | 0.7° | 0.0° |
| N15 | C07 | C06 | H4 | 179.3° | 180.0° |
| N16 | C05 | C02 | F01 | 69.5° | 175.0° |
| N16 | C05 | C06 | C07 | 0.2° | 0.0° |
| N16 | C05 | C06 | C02 | 179.8° | 180.0° |
| N16 | C05 | C02 | F04 | 50.9° | 55.0° |
| N16 | C05 | C02 | F03 | 168.4° | 65.0° |
| N16 | C05 | C06 | H4 | 179.8° | 179.9° |
| C10 | C09 | C08 | H5 | 180.0° | 179.5° |
| C09 | C10 | C11 | H6 | 180.0° | 179.4° |
| C10 | C09 | C08 | C07 | 179.0° | 179.8° |
| C10 | C09 | C08 | C14 | 1.1° | 0.2° |
| C09 | C10 | C11 | F12 | 179.9° | 179.8° |
| C09 | C10 | C11 | C13 | 0.1° | 0.6° |
| C08 | C09 | C10 | C11 | 0.5° | 0.5° |
| C09 | C08 | C07 | C14 | 177.9° | 180.0° |
| C09 | C08 | C07 | C06 | 165.2° | 0.0° |
| C09 | C08 | C14 | C13 | 1.1° | 0.0° |
| C09 | C08 | C14 | H2 | 178.9° | 180.0° |
| C08 | C09 | C10 | H6 | 179.5° | 180.0° |
| C10 | C11 | F12 | C13 | 179.9° | 179.7° |
| C10 | C11 | C13 | C14 | 0.1° | 0.3° |
| C10 | C11 | C13 | H1 | 179.9° | 179.7° |
| C11 | C10 | C09 | H5 | 179.5° | 180.0° |
| F01 | C02 | C05 | C06 | 110.8° | 5.0° |
| F01 | C02 | C05 | F04 | 120.4° | 120.0° |
| F01 | C02 | C05 | F03 | 122.1° | 120.0° |
| F01 | C02 | F04 | F03 | 111.3° | 120.0° |
| C08 | C07 | C06 | C05 | 178.8° | 180.0° |
| C07 | C08 | C14 | C13 | 179.0° | 180.0° |
| C07 | C08 | C14 | H2 | 1.1° | 0.0° |
| C08 | C07 | C06 | H4 | 1.1° | 0.1° |
| C07 | C08 | C09 | H5 | 1.0° | 0.2° |
| C06 | C07 | C08 | C14 | 12.7° | 180.0° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C07 | C06 | C05 | C02 | 180.0° | 180.0° |
| C08 | C14 | C13 | C11 | 0.5° | 0.0° |
| C08 | C14 | C13 | H2 | 180.0° | 180.0° |
| C08 | C14 | C13 | H1 | 179.5° | 179.9° |
| C14 | C08 | C09 | H5 | 178.9° | 179.8° |
| F12 | C11 | C13 | C14 | 180.0° | 180.0° |
| F12 | C11 | C13 | H1 | 0.0° | 0.0° |
| F12 | C11 | C10 | H6 | 0.1° | 0.3° |
| C11 | C13 | C14 | H1 | 180.0° | 180.0° |
| C11 | C13 | C14 | H2 | 179.5° | 179.9° |
| C13 | C11 | C10 | H6 | 179.9° | 180.0° |
| C06 | C05 | C02 | F04 | 128.9° | 125.0° |
| C06 | C05 | C02 | F03 | 11.3° | 115.0° |
| C05 | C02 | F04 | F03 | 122.0° | 120.1° |
| C02 | C05 | C06 | H4 | 0.0° | 0.1° |
| H1 | C13 | C14 | H2 | 0.5° | 0.1° |
| H5 | C09 | C10 | H6 | 0.5° | 0.5° |
