EY3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C10 | N09 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.36Å | Aromatic |
| N09 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C08 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.57Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.58Å | Aromatic |
| C13 | C05 | doub | 1.38Å | 1.50Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.51Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.39Å | 1.49Å | Aromatic |
| C05 | O04 | sing | 1.36Å | 1.40Å | |
| C02 | O04 | sing | 1.43Å | 1.40Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N09 | 107.9° | 110.0° |
| C10 | C11 | C12 | 108.0° | 107.0° |
| C11 | C10 | H1 | 126.0° | 125.0° |
| C10 | C11 | H12 | 126.0° | 126.5° |
| C10 | N09 | C08 | 108.1° | 109.8° |
| N09 | C10 | H1 | 126.0° | 125.0° |
| C10 | N09 | H13 | 126.0° | 125.1° |
| C11 | C12 | C08 | 108.3° | 106.0° |
| C11 | C12 | C13 | 131.4° | 133.9° |
| C12 | C11 | H12 | 126.0° | 126.5° |
| N09 | C08 | C12 | 107.6° | 107.1° |
| N09 | C08 | C07 | 132.0° | 133.4° |
| C08 | N09 | H13 | 125.9° | 125.0° |
| C08 | C12 | C13 | 120.3° | 120.0° |
| C12 | C08 | C07 | 120.4° | 119.5° |
| C12 | C13 | C05 | 120.3° | 119.6° |
| C12 | C13 | H2 | 119.9° | 120.3° |
| C08 | C07 | C06 | 119.8° | 120.0° |
| C08 | C07 | H11 | 120.1° | 120.0° |
| C13 | C05 | C06 | 119.5° | 120.3° |
| C13 | C05 | O04 | 120.0° | 119.9° |
| C05 | C13 | H2 | 119.8° | 120.2° |
| C07 | C06 | C05 | 119.8° | 120.6° |
| C07 | C06 | H10 | 120.1° | 119.7° |
| C06 | C07 | H11 | 120.1° | 120.0° |
| C01 | C02 | O04 | 111.1° | 109.5° |
| C01 | C02 | C03 | 109.1° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C01 | C02 | H6 | 108.8° | 109.5° |
| C06 | C05 | O04 | 120.5° | 119.8° |
| C05 | C06 | H10 | 120.1° | 119.7° |
| C05 | O04 | C02 | 115.0° | 117.0° |
| O04 | C02 | C03 | 108.5° | 109.5° |
| O04 | C02 | H6 | 110.6° | 109.4° |
| C03 | C02 | H6 | 108.8° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.5° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.4° |
| H7 | C03 | H9 | 109.4° | 109.5° |
| H8 | C03 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | N09 | C08 | 0.7° | 0.0° |
| C10 | C11 | C12 | C08 | 0.9° | 0.0° |
| C10 | C11 | C12 | C13 | 179.5° | 179.9° |
| C11 | C10 | N09 | H13 | 179.4° | 180.0° |
| N09 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | N09 | C08 | H13 | 180.0° | 179.9° |
| C10 | N09 | C08 | C12 | 0.1° | 0.1° |
| C10 | N09 | C08 | C07 | 179.5° | 179.9° |
| N09 | C10 | C11 | H12 | 179.0° | 180.0° |
| C11 | C12 | C08 | N09 | 0.5° | 0.1° |
| C11 | C12 | C08 | C13 | 179.6° | 179.9° |
| C11 | C12 | C08 | C07 | 179.8° | 179.9° |
| C11 | C12 | C13 | C05 | 179.9° | 180.0° |
| C12 | C11 | C10 | H1 | 179.0° | 179.7° |
| C11 | C12 | C13 | H2 | 0.2° | 0.0° |
| N09 | C08 | C12 | C07 | 179.7° | 179.9° |
| N09 | C08 | C12 | C13 | 179.9° | 180.0° |
| N09 | C08 | C07 | C06 | 179.6° | 180.0° |
| C08 | N09 | C10 | H1 | 179.3° | 179.7° |
| N09 | C08 | C07 | H11 | 0.4° | 0.1° |
| C08 | C12 | C13 | C05 | 0.3° | 0.1° |
| C12 | C08 | C07 | C06 | 0.0° | 0.1° |
| C08 | C12 | C13 | H2 | 179.7° | 179.9° |
| C12 | C08 | C07 | H11 | 180.0° | 179.9° |
| C08 | C12 | C11 | H12 | 179.0° | 179.9° |
| C12 | C08 | N09 | H13 | 179.9° | 180.0° |
| C13 | C12 | C08 | C07 | 0.2° | 0.1° |
| C12 | C13 | C05 | H2 | 180.0° | 180.0° |
| C12 | C13 | C05 | C06 | 0.3° | 0.0° |
| C12 | C13 | C05 | O04 | 179.6° | 180.0° |
| C13 | C12 | C11 | H12 | 0.5° | 0.0° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.1° |
| C08 | C07 | C06 | H10 | 180.0° | 179.9° |
| C07 | C08 | N09 | H13 | 0.4° | 0.2° |
| C13 | C05 | C06 | C07 | 0.2° | 0.0° |
| C13 | C05 | C06 | O04 | 179.9° | 180.0° |
| C13 | C05 | O04 | C02 | 10.8° | 5.3° |
| C13 | C05 | C06 | H10 | 179.8° | 180.0° |
| C07 | C06 | C05 | H10 | 180.0° | 180.0° |
| C07 | C06 | C05 | O04 | 179.7° | 180.0° |
| C01 | C02 | O04 | C05 | 83.9° | 155.3° |
| C01 | C02 | O04 | C03 | 119.9° | 120.0° |
| C01 | C02 | O04 | H6 | 120.9° | 120.0° |
| C01 | C02 | C03 | H6 | 118.5° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | H8 | 60.0° | 60.0° |
| C01 | C02 | C03 | H9 | 60.0° | 60.0° |
| C06 | C05 | O04 | C02 | 169.1° | 174.7° |
| C06 | C05 | C13 | H2 | 179.7° | 180.0° |
| C05 | C06 | C07 | H11 | 180.0° | 180.0° |
| C05 | O04 | C02 | C03 | 156.2° | 84.7° |
| O04 | C05 | C13 | H2 | 0.4° | 0.0° |
| C05 | O04 | C02 | H6 | 37.0° | 35.3° |
| O04 | C05 | C06 | H10 | 0.3° | 0.0° |
| O04 | C02 | C03 | H6 | 120.3° | 120.0° |
| O04 | C02 | C01 | H3 | 180.0° | 60.0° |
| O04 | C02 | C01 | H4 | 60.0° | 180.0° |
| O04 | C02 | C01 | H5 | 60.0° | 60.0° |
| O04 | C02 | C03 | H7 | 58.8° | 60.0° |
| O04 | C02 | C03 | H8 | 178.8° | 179.9° |
| O04 | C02 | C03 | H9 | 61.2° | 60.0° |
| C03 | C02 | C01 | H3 | 60.4° | 60.0° |
| C03 | C02 | C01 | H4 | 179.6° | 60.0° |
| C03 | C02 | C01 | H5 | 59.6° | 179.9° |
| C02 | C03 | H7 | H8 | 120.0° | 119.9° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| H1 | C10 | C11 | H12 | 1.0° | 0.2° |
| H1 | C10 | N09 | H13 | 0.6° | 0.2° |
| H3 | C01 | H4 | H5 | 119.9° | 120.0° |
| H3 | C01 | C02 | H6 | 58.1° | 180.0° |
| H4 | C01 | C02 | H6 | 61.9° | 60.0° |
| H5 | C01 | C02 | H6 | 178.1° | 60.0° |
| H6 | C02 | C03 | H7 | 61.5° | 59.9° |
| H6 | C02 | C03 | H8 | 58.5° | 60.0° |
| H6 | C02 | C03 | H9 | 178.5° | 180.0° |
| H7 | C03 | H8 | H9 | 120.0° | 120.0° |
| H10 | C06 | C07 | H11 | 0.0° | 0.0° |
