EY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C03 | sing | 1.89Å | 1.87Å | |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.40Å | Aromatic |
| C05 | N01 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| N01 | C08 | sing | 1.38Å | 1.36Å | Aromatic |
| N01 | C13 | sing | 1.46Å | 1.44Å | |
| C08 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.49Å | |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | C16 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N02 | H14 | sing | 1.01Å | 1.00Å | |
| N02 | H15 | sing | 1.01Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C03 | C02 | 122.1° | 119.7° |
| BR1 | C03 | C04 | 118.3° | 119.7° |
| C03 | C02 | C01 | 121.1° | 120.2° |
| C02 | C03 | C04 | 119.6° | 120.6° |
| C03 | C02 | H2 | 119.4° | 119.9° |
| C02 | C01 | C06 | 118.1° | 119.8° |
| C02 | C01 | H1 | 120.9° | 120.1° |
| C01 | C02 | H2 | 119.4° | 119.9° |
| C03 | C04 | C05 | 119.3° | 120.0° |
| C03 | C04 | H3 | 120.3° | 120.0° |
| C01 | C06 | C05 | 120.5° | 120.0° |
| C01 | C06 | C07 | 133.0° | 133.5° |
| C06 | C01 | H1 | 120.9° | 120.1° |
| C04 | C05 | C06 | 121.3° | 119.4° |
| C04 | C05 | N01 | 128.8° | 132.3° |
| C05 | C04 | H3 | 120.3° | 120.0° |
| C05 | C06 | C07 | 106.5° | 106.5° |
| C06 | C05 | N01 | 110.0° | 108.4° |
| C06 | C07 | C09 | 132.4° | 133.5° |
| C06 | C07 | C08 | 106.5° | 106.5° |
| C05 | N01 | C08 | 107.7° | 110.3° |
| C05 | N01 | C13 | 124.8° | 124.9° |
| C09 | C07 | C08 | 121.1° | 120.0° |
| C07 | C09 | C12 | 119.6° | 119.8° |
| C07 | C09 | H4 | 120.2° | 120.1° |
| C07 | C08 | N01 | 109.3° | 108.3° |
| C07 | C08 | C10 | 120.0° | 119.4° |
| C09 | C12 | C15 | 119.7° | 119.8° |
| C09 | C12 | C11 | 119.1° | 120.3° |
| C12 | C09 | H4 | 120.2° | 120.1° |
| C08 | N01 | C13 | 127.5° | 124.8° |
| N01 | C08 | C10 | 130.7° | 132.3° |
| N01 | C13 | C14 | 111.4° | 109.5° |
| N01 | C13 | H7 | 109.0° | 109.5° |
| N01 | C13 | H8 | 109.0° | 109.5° |
| C08 | C10 | C11 | 119.2° | 120.0° |
| C08 | C10 | H5 | 120.4° | 120.0° |
| C15 | C12 | C11 | 121.2° | 119.9° |
| C12 | C15 | N02 | 112.3° | 109.5° |
| C12 | C15 | H12 | 108.7° | 109.4° |
| C12 | C15 | H13 | 108.7° | 109.4° |
| C12 | C11 | C10 | 121.0° | 120.5° |
| C12 | C11 | H6 | 119.5° | 119.8° |
| C14 | C13 | H7 | 109.0° | 109.4° |
| C14 | C13 | H8 | 109.0° | 109.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.4° | 109.4° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C15 | N02 | C16 | 113.5° | 109.5° |
| N02 | C15 | H12 | 108.8° | 109.5° |
| N02 | C15 | H13 | 108.8° | 109.5° |
| C15 | N02 | H14 | 108.4° | 109.5° |
| C15 | N02 | H15 | 108.4° | 109.5° |
| C16 | N02 | H14 | 108.4° | 109.5° |
| C16 | N02 | H15 | 108.4° | 109.5° |
| N02 | C16 | H16 | 109.5° | 109.5° |
| N02 | C16 | H17 | 109.5° | 109.5° |
| N02 | C16 | H18 | 109.4° | 109.5° |
| C11 | C10 | H5 | 120.4° | 120.0° |
| C10 | C11 | H6 | 119.5° | 119.7° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
| H14 | N02 | H15 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.4° | 109.4° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C03 | C02 | C04 | 179.9° | 180.0° |
| BR1 | C03 | C02 | C01 | 179.9° | 180.0° |
| BR1 | C03 | C04 | C05 | 179.7° | 180.0° |
| BR1 | C03 | C02 | H2 | 0.1° | 0.0° |
| BR1 | C03 | C04 | H3 | 0.3° | 0.0° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.5° | 0.1° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | H1 | 179.5° | 179.8° |
| C02 | C03 | C04 | H3 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.5° | 0.0° |
| C02 | C01 | C06 | C07 | 180.0° | 179.7° |
| C03 | C04 | C05 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | N01 | 179.7° | 179.9° |
| C04 | C03 | C02 | H2 | 179.8° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | C07 | 179.6° | 179.8° |
| C01 | C06 | C05 | N01 | 179.5° | 179.9° |
| C01 | C06 | C07 | C09 | 0.1° | 0.0° |
| C01 | C06 | C07 | C08 | 179.7° | 179.8° |
| C06 | C01 | C02 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | N01 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 179.7° | 179.8° |
| C04 | C05 | N01 | C08 | 180.0° | 180.0° |
| C04 | C05 | N01 | C13 | 0.7° | 0.0° |
| C05 | C06 | C07 | C09 | 179.6° | 179.8° |
| C05 | C06 | C07 | C08 | 0.2° | 0.4° |
| C06 | C05 | N01 | C08 | 0.4° | 0.0° |
| C06 | C05 | N01 | C13 | 179.7° | 180.0° |
| C05 | C06 | C01 | H1 | 179.5° | 179.7° |
| C06 | C05 | C04 | H3 | 179.8° | 180.0° |
| C07 | C06 | C05 | N01 | 0.1° | 0.3° |
| C06 | C07 | C09 | C08 | 179.8° | 179.8° |
| C06 | C07 | C09 | C12 | 179.7° | 180.0° |
| C06 | C07 | C08 | N01 | 0.5° | 0.4° |
| C06 | C07 | C08 | C10 | 179.9° | 179.8° |
| C07 | C06 | C01 | H1 | 0.1° | 0.0° |
| C06 | C07 | C09 | H4 | 0.3° | 0.0° |
| C05 | N01 | C08 | C07 | 0.6° | 0.2° |
| C05 | N01 | C08 | C13 | 179.3° | 180.0° |
| C05 | N01 | C08 | C10 | 179.9° | 180.0° |
| C05 | N01 | C13 | C14 | 90.6° | 90.0° |
| N01 | C05 | C04 | H3 | 0.3° | 0.0° |
| C05 | N01 | C13 | H7 | 149.1° | 150.0° |
| C05 | N01 | C13 | H8 | 29.7° | 30.0° |
| C07 | C09 | C12 | H4 | 180.0° | 179.9° |
| C09 | C07 | C08 | N01 | 179.4° | 179.8° |
| C09 | C07 | C08 | C10 | 0.0° | 0.0° |
| C07 | C09 | C12 | C15 | 179.6° | 180.0° |
| C07 | C09 | C12 | C11 | 1.0° | 0.7° |
| C08 | C07 | C09 | C12 | 0.4° | 0.2° |
| C07 | C08 | N01 | C10 | 179.3° | 179.8° |
| C07 | C08 | N01 | C13 | 179.9° | 179.8° |
| C07 | C08 | C10 | C11 | 0.2° | 0.3° |
| C08 | C07 | C09 | H4 | 179.5° | 179.8° |
| C07 | C08 | C10 | H5 | 179.8° | 179.8° |
| C09 | C12 | C15 | C11 | 178.6° | 179.2° |
| C09 | C12 | C15 | N02 | 100.9° | 90.0° |
| C09 | C12 | C11 | C10 | 1.1° | 1.0° |
| C09 | C12 | C11 | H6 | 178.9° | 179.7° |
| C09 | C12 | C15 | H12 | 138.7° | 150.0° |
| C09 | C12 | C15 | H13 | 19.6° | 30.1° |
| C08 | N01 | C13 | C14 | 90.3° | 90.0° |
| N01 | C08 | C10 | C11 | 179.1° | 180.0° |
| N01 | C08 | C10 | H5 | 1.0° | 0.0° |
| C08 | N01 | C13 | H7 | 30.0° | 30.0° |
| C08 | N01 | C13 | H8 | 149.4° | 150.0° |
| C13 | N01 | C08 | C10 | 0.8° | 0.0° |
| N01 | C13 | C14 | H7 | 120.3° | 120.0° |
| N01 | C13 | C14 | H8 | 120.3° | 120.0° |
| N01 | C13 | H7 | H8 | 119.1° | 120.1° |
| N01 | C13 | C14 | H9 | 180.0° | 59.9° |
| N01 | C13 | C14 | H10 | 60.0° | 60.0° |
| N01 | C13 | C14 | H11 | 60.0° | 180.0° |
| C08 | C10 | C11 | C12 | 0.7° | 0.8° |
| C08 | C10 | C11 | H5 | 180.0° | 180.0° |
| C08 | C10 | C11 | H6 | 179.3° | 180.0° |
| C12 | C15 | N02 | H12 | 120.4° | 120.0° |
| C12 | C15 | N02 | H13 | 120.4° | 120.0° |
| C12 | C15 | N02 | C16 | 177.0° | 180.0° |
| C15 | C12 | C11 | C10 | 179.7° | 179.7° |
| C15 | C12 | C09 | H4 | 0.4° | 0.1° |
| C15 | C12 | C11 | H6 | 0.3° | 0.5° |
| C12 | C15 | H12 | H13 | 118.7° | 119.9° |
| C12 | C15 | N02 | H14 | 62.4° | 60.0° |
| C12 | C15 | N02 | H15 | 56.4° | 60.0° |
| C11 | C12 | C15 | N02 | 80.5° | 89.3° |
| C12 | C11 | C10 | H6 | 180.0° | 179.2° |
| C11 | C12 | C09 | H4 | 179.0° | 179.3° |
| C12 | C11 | C10 | H5 | 179.2° | 179.2° |
| C11 | C12 | C15 | H12 | 39.9° | 30.7° |
| C11 | C12 | C15 | H13 | 159.1° | 150.7° |
| C14 | C13 | H7 | H8 | 119.1° | 119.9° |
| C13 | C14 | H9 | H10 | 120.0° | 119.9° |
| C13 | C14 | H9 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C15 | N02 | C16 | H14 | 120.6° | 120.0° |
| C15 | N02 | C16 | H15 | 120.6° | 120.0° |
| N02 | C15 | H12 | H13 | 118.7° | 120.0° |
| C15 | N02 | H14 | H15 | 118.1° | 120.0° |
| C15 | N02 | C16 | H16 | 180.0° | 60.0° |
| C15 | N02 | C16 | H17 | 60.0° | 59.9° |
| C15 | N02 | C16 | H18 | 60.0° | 180.0° |
| C16 | N02 | C15 | H12 | 56.6° | 60.0° |
| C16 | N02 | C15 | H13 | 62.6° | 60.0° |
| C16 | N02 | H14 | H15 | 118.2° | 120.0° |
| N02 | C16 | H16 | H17 | 120.0° | 120.0° |
| N02 | C16 | H16 | H18 | 120.0° | 120.0° |
| N02 | C16 | H17 | H18 | 120.0° | 120.0° |
| H1 | C01 | C02 | H2 | 0.5° | 0.3° |
| H5 | C10 | C11 | H6 | 0.7° | 0.0° |
| H7 | C13 | C14 | H9 | 59.7° | 180.0° |
| H7 | C13 | C14 | H10 | 179.7° | 60.0° |
| H7 | C13 | C14 | H11 | 60.3° | 60.0° |
| H8 | C13 | C14 | H9 | 59.7° | 60.0° |
| H8 | C13 | C14 | H10 | 60.3° | 180.0° |
| H8 | C13 | C14 | H11 | 179.7° | 60.0° |
| H9 | C14 | H10 | H11 | 120.0° | 120.1° |
| H12 | C15 | N02 | H14 | 177.2° | 179.9° |
| H12 | C15 | N02 | H15 | 64.0° | 60.0° |
| H13 | C15 | N02 | H14 | 58.0° | 60.1° |
| H13 | C15 | N02 | H15 | 176.8° | 180.0° |
| H14 | N02 | C16 | H16 | 59.4° | 180.0° |
| H14 | N02 | C16 | H17 | 179.4° | 60.1° |
| H14 | N02 | C16 | H18 | 60.6° | 60.0° |
| H15 | N02 | C16 | H16 | 59.4° | 60.0° |
| H15 | N02 | C16 | H17 | 60.6° | 180.0° |
| H15 | N02 | C16 | H18 | 179.4° | 60.0° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
