1ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C09 | C11 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C26 | sing | 1.51Å | 1.52Å | |
| C17 | N18 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C29 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| N22 | H1 | sing | 0.97Å | 1.00Å | |
| N22 | H2 | sing | 0.97Å | 1.00Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C29 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N18 | H15 | sing | 1.01Å | 1.00Å | |
| N18 | H16 | sing | 1.01Å | 1.00Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C09 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å | |
| C03 | H26 | sing | 1.08Å | 1.08Å | |
| C05 | H27 | sing | 1.08Å | 1.08Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C07 | H29 | sing | 1.09Å | 1.10Å | |
| C07 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.6° | 120.7° |
| C07 | C04 | C05 | 120.9° | 120.7° |
| C04 | C07 | H28 | 109.5° | 109.5° |
| C04 | C07 | H29 | 109.5° | 109.5° |
| C04 | C07 | H30 | 109.4° | 109.4° |
| C03 | C04 | C05 | 118.5° | 118.6° |
| C04 | C03 | C02 | 118.9° | 119.0° |
| C04 | C03 | H26 | 120.5° | 120.5° |
| C04 | C05 | C06 | 121.5° | 119.3° |
| C04 | C05 | H27 | 119.3° | 120.4° |
| C03 | C02 | N02 | 119.3° | 119.7° |
| C03 | C02 | N01 | 121.7° | 120.6° |
| C02 | C03 | H26 | 120.5° | 120.5° |
| C05 | C06 | N01 | 118.3° | 120.9° |
| C05 | C06 | C08 | 121.1° | 119.6° |
| C06 | C05 | H27 | 119.2° | 120.3° |
| N02 | C02 | N01 | 119.0° | 119.7° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.0° | 121.6° |
| N01 | C06 | C08 | 120.5° | 119.5° |
| C06 | C08 | C09 | 108.2° | 109.5° |
| C06 | C08 | H22 | 109.8° | 109.4° |
| C06 | C08 | H23 | 109.8° | 109.4° |
| C11 | C09 | C08 | 117.7° | 109.5° |
| C09 | C11 | C12 | 118.3° | 120.0° |
| C09 | C11 | C16 | 123.0° | 120.0° |
| C11 | C09 | H20 | 107.4° | 109.5° |
| C11 | C09 | H21 | 107.4° | 109.4° |
| C08 | C09 | H20 | 107.4° | 109.5° |
| C08 | C09 | H21 | 107.3° | 109.4° |
| C09 | C08 | H22 | 109.8° | 109.5° |
| C09 | C08 | H23 | 109.8° | 109.5° |
| C12 | C11 | C16 | 118.8° | 120.0° |
| C11 | C12 | C13 | 121.6° | 120.0° |
| C11 | C12 | H18 | 119.2° | 120.0° |
| C11 | C16 | C15 | 119.3° | 120.0° |
| C11 | C16 | H19 | 120.3° | 120.0° |
| C12 | C13 | C17 | 123.8° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C13 | C12 | H18 | 119.2° | 120.0° |
| C16 | C15 | C14 | 121.1° | 120.0° |
| C16 | C15 | C29 | 121.1° | 120.0° |
| C15 | C16 | H19 | 120.4° | 119.9° |
| C17 | C13 | C14 | 117.5° | 120.0° |
| C13 | C17 | N18 | 115.1° | 109.5° |
| C13 | C17 | H13 | 108.1° | 109.5° |
| C13 | C17 | H14 | 108.0° | 109.5° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | H12 | 119.7° | 120.0° |
| C29 | C28 | C26 | 109.5° | 109.5° |
| C28 | C29 | C15 | 111.3° | 109.5° |
| C29 | C28 | H8 | 109.5° | 109.5° |
| C29 | C28 | H9 | 109.5° | 109.5° |
| C28 | C29 | H10 | 109.0° | 109.5° |
| C28 | C29 | H11 | 109.0° | 109.4° |
| C28 | C26 | C25 | 121.0° | 119.6° |
| C28 | C26 | N21 | 119.1° | 119.6° |
| C26 | C28 | H8 | 109.4° | 109.5° |
| C26 | C28 | H9 | 109.5° | 109.4° |
| N18 | C17 | H13 | 108.1° | 109.5° |
| N18 | C17 | H14 | 108.1° | 109.5° |
| C17 | N18 | H15 | 109.5° | 111.0° |
| C17 | N18 | H16 | 109.5° | 111.0° |
| C14 | C15 | C29 | 117.8° | 120.0° |
| C15 | C14 | H12 | 119.7° | 120.0° |
| C15 | C29 | H10 | 109.0° | 109.5° |
| C15 | C29 | H11 | 109.0° | 109.5° |
| C26 | C25 | C24 | 119.8° | 119.3° |
| C25 | C26 | N21 | 120.0° | 120.9° |
| C26 | C25 | H7 | 120.1° | 120.4° |
| C25 | C24 | C27 | 121.4° | 120.7° |
| C25 | C24 | C23 | 118.8° | 118.5° |
| C24 | C25 | H7 | 120.1° | 120.3° |
| C26 | N21 | C22 | 121.1° | 121.6° |
| C27 | C24 | C23 | 119.8° | 120.7° |
| C24 | C27 | H4 | 109.5° | 109.5° |
| C24 | C27 | H5 | 109.5° | 109.5° |
| C24 | C27 | H6 | 109.5° | 109.5° |
| C24 | C23 | C22 | 119.4° | 119.1° |
| C24 | C23 | H3 | 120.3° | 120.5° |
| N21 | C22 | C23 | 120.9° | 120.6° |
| N21 | C22 | N22 | 119.0° | 119.7° |
| C23 | C22 | N22 | 120.1° | 119.7° |
| C22 | C23 | H3 | 120.3° | 120.5° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| H1 | N22 | H2 | 109.5° | 120.0° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H4 | C27 | H6 | 109.4° | 109.5° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H10 | C29 | H11 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | N18 | H16 | 109.5° | 111.0° |
| H20 | C09 | H21 | 109.5° | 109.5° |
| H22 | C08 | H23 | 109.4° | 109.4° |
| H24 | N02 | H25 | 109.5° | 120.0° |
| H28 | C07 | H29 | 109.5° | 109.5° |
| H28 | C07 | H30 | 109.5° | 109.5° |
| H29 | C07 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.5° | 179.8° |
| C07 | C04 | C03 | C02 | 179.8° | 180.0° |
| C07 | C04 | C05 | C06 | 179.6° | 179.7° |
| C07 | C04 | C03 | H26 | 0.2° | 0.1° |
| C07 | C04 | C05 | H27 | 0.4° | 0.3° |
| C04 | C07 | H28 | H29 | 120.0° | 120.0° |
| C04 | C07 | H28 | H30 | 120.0° | 119.9° |
| C04 | C07 | H29 | H30 | 120.0° | 120.0° |
| C04 | C03 | C02 | H26 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.5° |
| C04 | C03 | C02 | N02 | 179.2° | 179.9° |
| C04 | C03 | C02 | N01 | 0.6° | 0.0° |
| C03 | C04 | C05 | H27 | 179.2° | 179.9° |
| C03 | C04 | C07 | H28 | 90.2° | 90.0° |
| C03 | C04 | C07 | H29 | 149.7° | 150.0° |
| C03 | C04 | C07 | H30 | 29.8° | 29.9° |
| C05 | C04 | C03 | C02 | 0.7° | 0.2° |
| C04 | C05 | C06 | H27 | 180.0° | 179.5° |
| C04 | C05 | C06 | N01 | 0.3° | 0.5° |
| C04 | C05 | C06 | C08 | 178.8° | 179.8° |
| C05 | C04 | C03 | H26 | 179.3° | 179.7° |
| C05 | C04 | C07 | H28 | 90.3° | 89.8° |
| C05 | C04 | C07 | H29 | 29.8° | 30.2° |
| C05 | C04 | C07 | H30 | 149.8° | 150.3° |
| C03 | C02 | N02 | N01 | 179.8° | 179.9° |
| C03 | C02 | N01 | C06 | 1.8° | 0.0° |
| C03 | C02 | N02 | H24 | 179.8° | 180.0° |
| C03 | C02 | N02 | H25 | 60.2° | 0.1° |
| C05 | C06 | N01 | C02 | 1.7° | 0.2° |
| C05 | C06 | N01 | C08 | 178.5° | 179.7° |
| C05 | C06 | C08 | C09 | 82.8° | 124.7° |
| C05 | C06 | C08 | H22 | 157.3° | 4.7° |
| C05 | C06 | C08 | H23 | 37.0° | 115.2° |
| N02 | C02 | N01 | C06 | 178.0° | 179.9° |
| C02 | N02 | H24 | H25 | 120.0° | 179.9° |
| N02 | C02 | C03 | H26 | 0.8° | 0.0° |
| C02 | N01 | C06 | C08 | 179.9° | 180.0° |
| N01 | C02 | N02 | H24 | 0.0° | 0.1° |
| N01 | C02 | N02 | H25 | 120.0° | 180.0° |
| N01 | C02 | C03 | H26 | 179.4° | 180.0° |
| N01 | C06 | C08 | C09 | 95.6° | 55.0° |
| N01 | C06 | C08 | H22 | 24.2° | 175.1° |
| N01 | C06 | C08 | H23 | 144.6° | 65.0° |
| N01 | C06 | C05 | H27 | 179.7° | 180.0° |
| C06 | C08 | C09 | C11 | 174.0° | 179.9° |
| C06 | C08 | C09 | H22 | 119.8° | 120.0° |
| C06 | C08 | C09 | H23 | 119.8° | 120.0° |
| C06 | C08 | C09 | H20 | 64.8° | 60.0° |
| C06 | C08 | C09 | H21 | 52.8° | 60.0° |
| C06 | C08 | H22 | H23 | 120.6° | 119.9° |
| C08 | C06 | C05 | H27 | 1.2° | 0.3° |
| C11 | C09 | C08 | H20 | 121.2° | 120.0° |
| C11 | C09 | C08 | H21 | 121.2° | 119.9° |
| C09 | C11 | C12 | C16 | 178.8° | 179.7° |
| C09 | C11 | C12 | C13 | 179.6° | 179.9° |
| C09 | C11 | C16 | C15 | 179.3° | 179.7° |
| C09 | C11 | C12 | H18 | 0.4° | 0.1° |
| C09 | C11 | C16 | H19 | 0.7° | 0.3° |
| C11 | C09 | H20 | H21 | 116.2° | 120.0° |
| C11 | C09 | C08 | H22 | 66.2° | 60.0° |
| C11 | C09 | C08 | H23 | 54.2° | 60.1° |
| C08 | C09 | C11 | C12 | 138.1° | 89.9° |
| C08 | C09 | C11 | C16 | 43.1° | 89.7° |
| C08 | C09 | H20 | H21 | 116.2° | 120.0° |
| C09 | C08 | H22 | H23 | 120.6° | 120.1° |
| C11 | C12 | C13 | H18 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.5° | 0.6° |
| C11 | C12 | C13 | C17 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C16 | H19 | 179.5° | 180.0° |
| C12 | C11 | C09 | H20 | 16.9° | 150.0° |
| C12 | C11 | C09 | H21 | 100.7° | 30.0° |
| C16 | C11 | C12 | C13 | 0.8° | 0.4° |
| C11 | C16 | C15 | H19 | 180.0° | 179.4° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C11 | C16 | C15 | C29 | 179.6° | 179.7° |
| C16 | C11 | C12 | H18 | 179.2° | 179.8° |
| C16 | C11 | C09 | H20 | 164.3° | 30.3° |
| C16 | C11 | C09 | H21 | 78.1° | 150.3° |
| C12 | C13 | C17 | C14 | 179.6° | 179.9° |
| C12 | C13 | C17 | N18 | 29.6° | 90.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H12 | 179.9° | 180.0° |
| C12 | C13 | C17 | H13 | 150.4° | 30.1° |
| C12 | C13 | C17 | H14 | 91.2° | 150.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.3° |
| C16 | C15 | C29 | C28 | 120.4° | 90.3° |
| C16 | C15 | C14 | C29 | 179.7° | 179.7° |
| C16 | C15 | C29 | H10 | 0.1° | 149.7° |
| C16 | C15 | C29 | H11 | 119.4° | 29.6° |
| C16 | C15 | C14 | H12 | 179.7° | 179.7° |
| C13 | C17 | N18 | H13 | 120.8° | 120.0° |
| C13 | C17 | N18 | H14 | 120.8° | 120.0° |
| C17 | C13 | C14 | C15 | 179.5° | 180.0° |
| C17 | C13 | C14 | H12 | 0.5° | 0.0° |
| C13 | C17 | H13 | H14 | 117.5° | 120.0° |
| C13 | C17 | N18 | H15 | 180.0° | 180.0° |
| C13 | C17 | N18 | H16 | 60.0° | 56.1° |
| C17 | C13 | C12 | H18 | 0.0° | 0.1° |
| C14 | C13 | C17 | N18 | 150.8° | 90.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C29 | 180.0° | 180.0° |
| C14 | C13 | C17 | H13 | 30.0° | 150.0° |
| C14 | C13 | C17 | H14 | 88.4° | 30.0° |
| C14 | C13 | C12 | H18 | 179.6° | 180.0° |
| C29 | C28 | C26 | H8 | 120.0° | 120.0° |
| C29 | C28 | C26 | H9 | 120.0° | 120.0° |
| C28 | C29 | C15 | C14 | 60.0° | 90.1° |
| C28 | C29 | C15 | H10 | 120.3° | 120.0° |
| C28 | C29 | C15 | H11 | 120.3° | 119.9° |
| C29 | C28 | C26 | C25 | 131.0° | 125.0° |
| C29 | C28 | C26 | N21 | 49.2° | 54.8° |
| C29 | C28 | H8 | H9 | 120.0° | 120.0° |
| C28 | C29 | H10 | H11 | 119.2° | 119.9° |
| C26 | C28 | C29 | C15 | 128.9° | 180.0° |
| C28 | C26 | C25 | N21 | 179.8° | 179.8° |
| C28 | C26 | C25 | C24 | 179.9° | 180.0° |
| C28 | C26 | N21 | C22 | 179.9° | 179.7° |
| C28 | C26 | C25 | H7 | 0.1° | 0.2° |
| C26 | C28 | H8 | H9 | 119.9° | 120.0° |
| C26 | C28 | C29 | H10 | 110.8° | 59.9° |
| C26 | C28 | C29 | H11 | 8.6° | 60.0° |
| N18 | C17 | H13 | H14 | 117.5° | 120.0° |
| C17 | N18 | H15 | H16 | 120.0° | 124.0° |
| C14 | C15 | C29 | H10 | 179.7° | 29.9° |
| C14 | C15 | C29 | H11 | 60.3° | 150.0° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C15 | C29 | C28 | H8 | 111.1° | 60.0° |
| C15 | C29 | C28 | H9 | 8.9° | 60.0° |
| C15 | C29 | H10 | H11 | 119.2° | 120.1° |
| C29 | C15 | C14 | H12 | 0.0° | 0.1° |
| C29 | C15 | C16 | H19 | 0.4° | 0.3° |
| C26 | C25 | C24 | H7 | 180.0° | 179.8° |
| C26 | C25 | C24 | C27 | 179.8° | 179.9° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C25 | C26 | N21 | C22 | 0.0° | 0.5° |
| C25 | C26 | C28 | H8 | 109.0° | 114.9° |
| C25 | C26 | C28 | H9 | 10.9° | 5.1° |
| C24 | C25 | C26 | N21 | 0.3° | 0.2° |
| C25 | C24 | C27 | C23 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H3 | 180.0° | 180.0° |
| C25 | C24 | C27 | H4 | 90.0° | 90.0° |
| C25 | C24 | C27 | H5 | 150.0° | 30.0° |
| C25 | C24 | C27 | H6 | 30.0° | 150.0° |
| C26 | N21 | C22 | C23 | 0.2° | 0.5° |
| C26 | N21 | C22 | N22 | 180.0° | 179.8° |
| N21 | C26 | C25 | H7 | 179.7° | 180.0° |
| N21 | C26 | C28 | H8 | 70.8° | 65.2° |
| N21 | C26 | C28 | H9 | 169.3° | 174.8° |
| C27 | C24 | C23 | C22 | 179.9° | 180.0° |
| C27 | C24 | C23 | H3 | 0.1° | 0.0° |
| C24 | C27 | H4 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H6 | 120.0° | 120.0° |
| C24 | C27 | H5 | H6 | 120.0° | 120.0° |
| C27 | C24 | C25 | H7 | 0.2° | 0.3° |
| C24 | C23 | C22 | N21 | 0.3° | 0.2° |
| C24 | C23 | C22 | H3 | 180.0° | 180.0° |
| C24 | C23 | C22 | N22 | 180.0° | 180.0° |
| C23 | C24 | C27 | H4 | 90.0° | 90.0° |
| C23 | C24 | C27 | H5 | 30.0° | 150.0° |
| C23 | C24 | C27 | H6 | 150.0° | 30.0° |
| C23 | C24 | C25 | H7 | 179.8° | 179.7° |
| N21 | C22 | C23 | N22 | 179.7° | 179.7° |
| N21 | C22 | N22 | H1 | 0.0° | 179.7° |
| N21 | C22 | N22 | H2 | 120.0° | 0.5° |
| N21 | C22 | C23 | H3 | 179.7° | 179.8° |
| C23 | C22 | N22 | H1 | 179.7° | 0.0° |
| C23 | C22 | N22 | H2 | 60.3° | 179.7° |
| C22 | N22 | H1 | H2 | 120.0° | 179.7° |
| N22 | C22 | C23 | H3 | 0.0° | 0.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H8 | C28 | C29 | H10 | 9.2° | 180.0° |
| H8 | C28 | C29 | H11 | 128.6° | 60.0° |
| H9 | C28 | C29 | H10 | 129.1° | 60.0° |
| H9 | C28 | C29 | H11 | 111.4° | 180.0° |
| H13 | C17 | N18 | H15 | 59.2° | 60.0° |
| H13 | C17 | N18 | H16 | 179.2° | 176.1° |
| H14 | C17 | N18 | H15 | 59.2° | 60.0° |
| H14 | C17 | N18 | H16 | 60.8° | 63.9° |
| H20 | C09 | C08 | H22 | 55.0° | 180.0° |
| H20 | C09 | C08 | H23 | 175.4° | 60.0° |
| H21 | C09 | C08 | H22 | 172.7° | 60.0° |
| H21 | C09 | C08 | H23 | 67.0° | 180.0° |
| H28 | C07 | H29 | H30 | 120.0° | 120.0° |
