YKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| O15 | C14 | doub | 1.22Å | 1.35Å | |
| C18 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O16 | C14 | sing | 1.34Å | 1.26Å | |
| O16 | C17 | sing | 1.35Å | 1.29Å | |
| C02 | C03 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.34Å | |
| C17 | C06 | doub | 1.41Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C07 | doub | 1.36Å | 1.39Å | |
| C06 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.44Å | |
| C04 | BR05 | sing | 1.89Å | 1.86Å | |
| C07 | C08 | sing | 1.51Å | 1.48Å | |
| C08 | P09 | sing | 1.82Å | 1.84Å | |
| O10 | P09 | doub | 1.48Å | 1.44Å | |
| O12 | P09 | sing | 1.61Å | 1.53Å | |
| P09 | O11 | sing | 1.61Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å | |
| O12 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C18 | 122.0° | 119.6° |
| C01 | C02 | C03 | 118.5° | 119.7° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| O15 | C14 | O16 | 117.0° | 119.2° |
| O15 | C14 | C13 | 122.5° | 119.1° |
| C02 | C18 | C17 | 119.0° | 120.0° |
| C18 | C02 | C03 | 119.5° | 120.7° |
| C02 | C18 | H8 | 120.5° | 120.0° |
| C18 | C17 | O16 | 114.9° | 120.8° |
| C18 | C17 | C06 | 122.3° | 119.4° |
| C17 | C18 | H8 | 120.5° | 120.0° |
| C14 | O16 | C17 | 123.5° | 121.5° |
| O16 | C14 | C13 | 120.6° | 121.7° |
| O16 | C17 | C06 | 122.8° | 119.8° |
| C02 | C03 | C04 | 121.9° | 120.4° |
| C02 | C03 | H4 | 119.0° | 119.8° |
| C14 | C13 | C07 | 120.3° | 119.8° |
| C14 | C13 | H7 | 119.9° | 120.1° |
| C17 | C06 | C04 | 117.7° | 120.0° |
| C17 | C06 | C07 | 115.9° | 119.0° |
| C03 | C04 | C06 | 119.6° | 119.6° |
| C03 | C04 | BR05 | 112.6° | 120.2° |
| C04 | C03 | H4 | 119.0° | 119.8° |
| C13 | C07 | C06 | 116.9° | 118.2° |
| C13 | C07 | C08 | 118.9° | 120.9° |
| C07 | C13 | H7 | 119.8° | 120.2° |
| C04 | C06 | C07 | 126.4° | 121.0° |
| C06 | C04 | BR05 | 127.8° | 120.2° |
| C06 | C07 | C08 | 124.1° | 120.9° |
| C07 | C08 | P09 | 113.2° | 109.5° |
| C07 | C08 | H5 | 108.5° | 109.5° |
| C07 | C08 | H6 | 108.5° | 109.4° |
| C08 | P09 | O10 | 107.9° | 109.5° |
| C08 | P09 | O12 | 106.1° | 109.4° |
| C08 | P09 | O11 | 109.2° | 109.5° |
| P09 | C08 | H5 | 108.5° | 109.5° |
| P09 | C08 | H6 | 108.6° | 109.4° |
| O10 | P09 | O12 | 114.9° | 109.5° |
| O10 | P09 | O11 | 111.5° | 109.5° |
| O12 | P09 | O11 | 107.0° | 109.5° |
| P09 | O12 | H10 | 109.5° | 113.9° |
| P09 | O11 | H9 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C08 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C18 | C03 | 180.0° | 179.8° |
| C01 | C02 | C18 | C17 | 179.2° | 179.7° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H4 | 0.0° | 0.0° |
| C01 | C02 | C18 | H8 | 0.7° | 0.0° |
| O15 | C14 | O16 | C13 | 180.0° | 180.0° |
| O15 | C14 | O16 | C17 | 179.5° | 179.9° |
| O15 | C14 | C13 | C07 | 178.7° | 180.0° |
| O15 | C14 | C13 | H7 | 1.3° | 0.1° |
| C02 | C18 | C17 | H8 | 180.0° | 179.8° |
| C02 | C18 | C17 | O16 | 179.2° | 179.8° |
| C02 | C18 | C17 | C06 | 1.5° | 0.5° |
| C18 | C02 | C03 | C04 | 0.0° | 0.3° |
| C18 | C02 | C01 | H1 | 90.0° | 90.3° |
| C18 | C02 | C01 | H2 | 150.0° | 29.8° |
| C18 | C02 | C01 | H3 | 30.0° | 149.7° |
| C18 | C02 | C03 | H4 | 179.9° | 179.8° |
| C18 | C17 | O16 | C14 | 178.1° | 179.8° |
| C18 | C17 | O16 | C06 | 179.3° | 179.7° |
| C17 | C18 | C02 | C03 | 0.7° | 0.5° |
| C18 | C17 | C06 | C04 | 1.3° | 0.3° |
| C18 | C17 | C06 | C07 | 179.0° | 179.7° |
| C14 | O16 | C17 | C06 | 1.3° | 0.1° |
| O16 | C14 | C13 | C07 | 1.3° | 0.0° |
| O16 | C14 | C13 | H7 | 178.7° | 180.0° |
| C17 | O16 | C14 | C13 | 0.5° | 0.1° |
| O16 | C17 | C06 | C04 | 179.4° | 180.0° |
| O16 | C17 | C06 | C07 | 0.3° | 0.0° |
| O16 | C17 | C18 | H8 | 0.8° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C02 | C03 | C04 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | BR05 | 178.7° | 180.0° |
| C03 | C02 | C01 | H1 | 90.0° | 90.0° |
| C03 | C02 | C01 | H2 | 30.0° | 150.0° |
| C03 | C02 | C01 | H3 | 150.0° | 30.1° |
| C03 | C02 | C18 | H8 | 179.3° | 179.7° |
| C14 | C13 | C07 | H7 | 180.0° | 180.0° |
| C14 | C13 | C07 | C06 | 2.1° | 0.1° |
| C14 | C13 | C07 | C08 | 179.9° | 180.0° |
| C17 | C06 | C04 | C03 | 0.5° | 0.0° |
| C17 | C06 | C07 | C13 | 1.3° | 0.0° |
| C17 | C06 | C04 | C07 | 179.7° | 180.0° |
| C17 | C06 | C04 | BR05 | 177.8° | 180.0° |
| C17 | C06 | C07 | C08 | 179.0° | 180.0° |
| C06 | C17 | C18 | H8 | 178.5° | 179.7° |
| C03 | C04 | C06 | BR05 | 178.3° | 180.0° |
| C03 | C04 | C06 | C07 | 179.8° | 180.0° |
| C13 | C07 | C06 | C04 | 179.0° | 179.9° |
| C13 | C07 | C06 | C08 | 177.7° | 179.9° |
| C13 | C07 | C08 | P09 | 77.8° | 0.0° |
| C13 | C07 | C08 | H5 | 161.7° | 120.0° |
| C13 | C07 | C08 | H6 | 42.7° | 120.0° |
| C04 | C06 | C07 | C08 | 1.3° | 0.0° |
| C06 | C04 | C03 | H4 | 179.8° | 180.0° |
| C07 | C06 | C04 | BR05 | 1.9° | 0.0° |
| C06 | C07 | C08 | P09 | 104.5° | 180.0° |
| C06 | C07 | C08 | H5 | 16.0° | 59.9° |
| C06 | C07 | C08 | H6 | 135.0° | 60.1° |
| C06 | C07 | C13 | H7 | 177.9° | 180.0° |
| BR05 | C04 | C03 | H4 | 1.3° | 0.1° |
| C07 | C08 | P09 | H5 | 120.5° | 120.0° |
| C07 | C08 | P09 | H6 | 120.5° | 119.9° |
| C07 | C08 | P09 | O10 | 61.5° | 55.0° |
| C07 | C08 | P09 | O12 | 62.0° | 174.9° |
| C07 | C08 | P09 | O11 | 177.1° | 65.0° |
| C07 | C08 | H5 | H6 | 118.3° | 120.0° |
| C08 | C07 | C13 | H7 | 0.1° | 0.0° |
| C08 | P09 | O10 | O12 | 118.1° | 120.0° |
| C08 | P09 | O10 | O11 | 119.9° | 120.0° |
| C08 | P09 | O12 | O11 | 116.5° | 120.0° |
| P09 | C08 | H5 | H6 | 118.3° | 120.0° |
| C08 | P09 | O11 | H9 | 119.2° | 60.0° |
| C08 | P09 | O12 | H10 | 119.1° | 179.9° |
| O10 | P09 | O12 | O11 | 124.3° | 120.0° |
| O10 | P09 | C08 | H5 | 177.9° | 175.0° |
| O10 | P09 | C08 | H6 | 59.0° | 64.9° |
| O10 | P09 | O11 | H9 | 0.0° | 180.0° |
| O10 | P09 | O12 | H10 | 0.0° | 60.1° |
| O12 | P09 | C08 | H5 | 58.5° | 65.0° |
| O12 | P09 | C08 | H6 | 177.4° | 55.0° |
| O12 | P09 | O11 | H9 | 126.4° | 60.0° |
| O11 | P09 | C08 | H5 | 56.5° | 55.0° |
| O11 | P09 | C08 | H6 | 62.4° | 175.0° |
| O11 | P09 | O12 | H10 | 124.3° | 59.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
