2ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.50Å | |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| O01 | C02 | sing | 1.34Å | 1.26Å | |
| C02 | C04 | sing | 1.51Å | 1.47Å | |
| C06 | C08 | sing | 1.53Å | 1.47Å | |
| C04 | N09 | sing | 1.47Å | 1.44Å | |
| N09 | C10 | sing | 1.47Å | 1.43Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| O13 | C12 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| O18 | C17 | sing | 1.35Å | 1.47Å | |
| O18 | C19 | sing | 1.34Å | 1.41Å | |
| C12 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| O20 | C19 | doub | 1.22Å | 1.21Å | |
| C19 | C21 | sing | 1.41Å | 1.47Å | |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C22 | sing | 1.46Å | 1.49Å | |
| C21 | C22 | doub | 1.36Å | 1.42Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| O01 | H5 | sing | 0.97Å | 0.95Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| N09 | H16 | sing | 1.01Å | 1.00Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 114.5° | 109.5° |
| C07 | C06 | C08 | 113.5° | 109.5° |
| C07 | C06 | H9 | 104.8° | 109.5° |
| C06 | C07 | H10 | 109.5° | 109.5° |
| C06 | C07 | H11 | 109.5° | 109.5° |
| C06 | C07 | H12 | 109.4° | 109.5° |
| O03 | C02 | O01 | 120.0° | 120.0° |
| O03 | C02 | C04 | 120.0° | 120.0° |
| C06 | C05 | C04 | 117.4° | 109.5° |
| C05 | C06 | C08 | 113.4° | 109.5° |
| C06 | C05 | H7 | 107.4° | 109.5° |
| C06 | C05 | H8 | 107.4° | 109.5° |
| C05 | C06 | H9 | 104.3° | 109.5° |
| C05 | C04 | C02 | 109.2° | 109.5° |
| C05 | C04 | N09 | 109.8° | 109.5° |
| C05 | C04 | H6 | 109.0° | 109.5° |
| C04 | C05 | H7 | 107.4° | 109.4° |
| C04 | C05 | H8 | 107.5° | 109.5° |
| O01 | C02 | C04 | 120.1° | 120.0° |
| C02 | O01 | H5 | 109.5° | 117.0° |
| C02 | C04 | N09 | 109.2° | 109.4° |
| C02 | C04 | H6 | 109.7° | 109.5° |
| C08 | C06 | H9 | 105.0° | 109.5° |
| C06 | C08 | H13 | 109.5° | 109.5° |
| C06 | C08 | H14 | 109.5° | 109.5° |
| C06 | C08 | H15 | 109.5° | 109.5° |
| C04 | N09 | C10 | 111.9° | 111.1° |
| N09 | C04 | H6 | 110.0° | 109.5° |
| C04 | N09 | H16 | 108.9° | 111.0° |
| N09 | C10 | C11 | 117.4° | 109.5° |
| N09 | C10 | H1 | 107.5° | 109.4° |
| N09 | C10 | H2 | 107.4° | 109.4° |
| C10 | N09 | H16 | 108.9° | 111.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | C17 | 119.9° | 120.1° |
| C11 | C10 | H1 | 107.4° | 109.5° |
| C11 | C10 | H2 | 107.4° | 109.5° |
| O13 | C12 | C11 | 120.3° | 119.8° |
| O13 | C12 | C14 | 119.9° | 119.7° |
| C12 | O13 | H18 | 109.5° | 114.0° |
| C12 | C11 | C17 | 120.1° | 119.8° |
| C11 | C12 | C14 | 119.8° | 120.5° |
| C11 | C17 | O18 | 119.2° | 120.7° |
| C11 | C17 | C16 | 120.4° | 119.4° |
| C17 | O18 | C19 | 120.3° | 121.5° |
| O18 | C17 | C16 | 120.4° | 119.8° |
| O18 | C19 | O20 | 120.1° | 119.1° |
| O18 | C19 | C21 | 119.8° | 121.7° |
| C12 | C14 | C15 | 120.3° | 120.4° |
| C12 | C14 | H19 | 119.8° | 119.8° |
| C17 | C16 | C15 | 119.1° | 120.0° |
| C17 | C16 | C22 | 119.3° | 119.0° |
| O20 | C19 | C21 | 120.1° | 119.2° |
| C19 | C21 | C22 | 120.2° | 119.8° |
| C19 | C21 | H4 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.3° | 119.8° |
| C14 | C15 | H3 | 119.9° | 120.1° |
| C15 | C14 | H19 | 119.8° | 119.8° |
| C15 | C16 | C22 | 121.6° | 121.0° |
| C16 | C15 | H3 | 119.8° | 120.1° |
| C16 | C22 | C21 | 119.8° | 118.2° |
| C16 | C22 | C23 | 122.1° | 120.9° |
| C21 | C22 | C23 | 118.1° | 120.9° |
| C22 | C21 | H4 | 119.9° | 120.2° |
| C22 | C23 | H20 | 109.5° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.4° |
| H11 | C07 | H12 | 109.5° | 109.4° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H13 | C08 | H15 | 109.5° | 109.5° |
| H14 | C08 | H15 | 109.5° | 109.4° |
| H20 | C23 | H21 | 109.5° | 109.4° |
| H20 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | C08 | 132.4° | 120.0° |
| C07 | C06 | C05 | H9 | 113.9° | 120.0° |
| C07 | C06 | C05 | C04 | 150.9° | 174.1° |
| C07 | C06 | C08 | H9 | 113.8° | 120.0° |
| C07 | C06 | C05 | H7 | 88.0° | 54.2° |
| C07 | C06 | C05 | H8 | 29.7° | 65.8° |
| C06 | C07 | H10 | H11 | 120.0° | 120.1° |
| C06 | C07 | H10 | H12 | 120.0° | 120.0° |
| C06 | C07 | H11 | H12 | 120.0° | 120.0° |
| C07 | C06 | C08 | H13 | 180.0° | 180.0° |
| C07 | C06 | C08 | H14 | 60.0° | 60.0° |
| C07 | C06 | C08 | H15 | 60.0° | 60.0° |
| O03 | C02 | C04 | C05 | 62.9° | 120.0° |
| O03 | C02 | O01 | C04 | 179.9° | 180.0° |
| O03 | C02 | C04 | N09 | 177.0° | 0.1° |
| O03 | C02 | O01 | H5 | 0.0° | 0.0° |
| O03 | C02 | C04 | H6 | 56.4° | 120.0° |
| C06 | C05 | C04 | H7 | 121.1° | 120.0° |
| C06 | C05 | C04 | H8 | 121.1° | 120.1° |
| C06 | C05 | C04 | C02 | 156.9° | 176.8° |
| C05 | C06 | C08 | H9 | 113.3° | 120.0° |
| C06 | C05 | C04 | N09 | 83.4° | 63.2° |
| C06 | C05 | C04 | H6 | 37.2° | 56.8° |
| C06 | C05 | H7 | H8 | 116.4° | 120.0° |
| C05 | C06 | C07 | H10 | 180.0° | 177.4° |
| C05 | C06 | C07 | H11 | 60.0° | 62.5° |
| C05 | C06 | C07 | H12 | 60.0° | 57.4° |
| C05 | C06 | C08 | H13 | 47.1° | 60.1° |
| C05 | C06 | C08 | H14 | 72.9° | 180.0° |
| C05 | C06 | C08 | H15 | 167.1° | 60.0° |
| C05 | C04 | C02 | O01 | 117.0° | 60.0° |
| C05 | C04 | C02 | N09 | 120.1° | 120.0° |
| C05 | C04 | C02 | H6 | 119.3° | 120.0° |
| C04 | C05 | C06 | C08 | 18.5° | 65.9° |
| C05 | C04 | N09 | H6 | 120.0° | 120.0° |
| C05 | C04 | N09 | C10 | 163.3° | 155.0° |
| C04 | C05 | H7 | H8 | 116.4° | 120.0° |
| C04 | C05 | C06 | H9 | 95.2° | 54.2° |
| C05 | C04 | N09 | H16 | 76.3° | 81.0° |
| O01 | C02 | C04 | N09 | 3.1° | 180.0° |
| O01 | C02 | C04 | H6 | 123.7° | 60.0° |
| C02 | C04 | N09 | H6 | 120.4° | 120.0° |
| C02 | C04 | N09 | C10 | 77.0° | 85.0° |
| C04 | C02 | O01 | H5 | 179.9° | 179.9° |
| C02 | C04 | C05 | H7 | 35.8° | 63.2° |
| C02 | C04 | C05 | H8 | 82.0° | 56.7° |
| C02 | C04 | N09 | H16 | 43.4° | 39.0° |
| C08 | C06 | C05 | H7 | 139.6° | 174.2° |
| C08 | C06 | C05 | H8 | 102.7° | 54.2° |
| C08 | C06 | C07 | H10 | 47.6° | 57.4° |
| C08 | C06 | C07 | H11 | 72.4° | 177.5° |
| C08 | C06 | C07 | H12 | 167.6° | 62.5° |
| C06 | C08 | H13 | H14 | 120.0° | 120.0° |
| C06 | C08 | H13 | H15 | 120.0° | 120.1° |
| C06 | C08 | H14 | H15 | 120.0° | 120.0° |
| C04 | N09 | C10 | H16 | 120.4° | 124.0° |
| C04 | N09 | C10 | C11 | 175.6° | 180.0° |
| C04 | N09 | C10 | H1 | 54.5° | 60.0° |
| C04 | N09 | C10 | H2 | 63.3° | 60.0° |
| N09 | C04 | C05 | H7 | 155.4° | 56.7° |
| N09 | C04 | C05 | H8 | 37.7° | 176.7° |
| N09 | C10 | C11 | H1 | 121.1° | 119.9° |
| N09 | C10 | C11 | H2 | 121.1° | 120.0° |
| N09 | C10 | C11 | C12 | 49.7° | 90.0° |
| N09 | C10 | C11 | C17 | 130.3° | 89.7° |
| N09 | C10 | H1 | H2 | 116.4° | 119.9° |
| C10 | N09 | C04 | H6 | 43.4° | 35.0° |
| C10 | C11 | C12 | O13 | 0.0° | 0.0° |
| C10 | C11 | C12 | C17 | 180.0° | 179.7° |
| C10 | C11 | C17 | O18 | 0.0° | 0.0° |
| C10 | C11 | C12 | C14 | 180.0° | 180.0° |
| C10 | C11 | C17 | C16 | 180.0° | 180.0° |
| C11 | C10 | H1 | H2 | 116.4° | 120.1° |
| C11 | C10 | N09 | H16 | 64.0° | 56.0° |
| O13 | C12 | C11 | C14 | 179.9° | 180.0° |
| O13 | C12 | C11 | C17 | 180.0° | 179.7° |
| O13 | C12 | C14 | C15 | 180.0° | 179.9° |
| O13 | C12 | C14 | H19 | 0.0° | 0.0° |
| C12 | C11 | C17 | O18 | 180.0° | 179.7° |
| C12 | C11 | C17 | C16 | 0.0° | 0.4° |
| C11 | C12 | C14 | C15 | 0.1° | 0.1° |
| C12 | C11 | C10 | H1 | 71.5° | 29.9° |
| C12 | C11 | C10 | H2 | 170.8° | 150.0° |
| C11 | C12 | O13 | H18 | 180.0° | 90.0° |
| C11 | C12 | C14 | H19 | 179.9° | 180.0° |
| C11 | C17 | O18 | C16 | 180.0° | 180.0° |
| C11 | C17 | O18 | C19 | 176.5° | 180.0° |
| C17 | C11 | C12 | C14 | 0.0° | 0.4° |
| C11 | C17 | C16 | C15 | 0.0° | 0.1° |
| C11 | C17 | C16 | C22 | 180.0° | 180.0° |
| C17 | C11 | C10 | H1 | 108.5° | 150.4° |
| C17 | C11 | C10 | H2 | 9.2° | 30.3° |
| C17 | O18 | C19 | O20 | 174.8° | 180.0° |
| C17 | O18 | C19 | C21 | 5.2° | 0.0° |
| O18 | C17 | C16 | C15 | 180.0° | 179.9° |
| O18 | C17 | C16 | C22 | 0.0° | 0.0° |
| C19 | O18 | C17 | C16 | 3.5° | 0.0° |
| O18 | C19 | O20 | C21 | 180.0° | 180.0° |
| O18 | C19 | C21 | C22 | 3.5° | 0.0° |
| O18 | C19 | C21 | H4 | 176.6° | 180.0° |
| C12 | C14 | C15 | H19 | 180.0° | 179.9° |
| C12 | C14 | C15 | C16 | 0.1° | 0.1° |
| C12 | C14 | C15 | H3 | 179.9° | 180.0° |
| C14 | C12 | O13 | H18 | 0.0° | 90.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.2° |
| C17 | C16 | C15 | C22 | 179.9° | 179.9° |
| C17 | C16 | C22 | C21 | 1.7° | 0.0° |
| C17 | C16 | C22 | C23 | 178.3° | 179.9° |
| C17 | C16 | C15 | H3 | 179.9° | 180.0° |
| O20 | C19 | C21 | C22 | 176.5° | 180.0° |
| O20 | C19 | C21 | H4 | 3.5° | 0.1° |
| C19 | C21 | C22 | C16 | 0.0° | 0.0° |
| C19 | C21 | C22 | H4 | 180.0° | 180.0° |
| C19 | C21 | C22 | C23 | 180.0° | 179.9° |
| C14 | C15 | C16 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | C22 | 180.0° | 179.7° |
| C15 | C16 | C22 | C21 | 178.3° | 179.9° |
| C15 | C16 | C22 | C23 | 1.8° | 0.1° |
| C16 | C15 | C14 | H19 | 179.9° | 179.8° |
| C16 | C22 | C21 | C23 | 180.0° | 179.9° |
| C22 | C16 | C15 | H3 | 0.0° | 0.1° |
| C16 | C22 | C21 | H4 | 180.0° | 180.0° |
| C16 | C22 | C23 | H20 | 180.0° | 180.0° |
| C16 | C22 | C23 | H21 | 60.0° | 60.1° |
| C16 | C22 | C23 | H22 | 60.0° | 59.9° |
| C21 | C22 | C23 | H20 | 0.0° | 0.1° |
| C21 | C22 | C23 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | H22 | 120.1° | 120.0° |
| C23 | C22 | C21 | H4 | 0.0° | 0.0° |
| C22 | C23 | H20 | H21 | 120.0° | 119.9° |
| C22 | C23 | H20 | H22 | 120.0° | 120.1° |
| C22 | C23 | H21 | H22 | 120.0° | 120.1° |
| H1 | C10 | N09 | H16 | 174.9° | 176.0° |
| H2 | C10 | N09 | H16 | 57.1° | 64.0° |
| H3 | C15 | C14 | H19 | 0.1° | 0.1° |
| H6 | C04 | C05 | H7 | 84.0° | 176.7° |
| H6 | C04 | C05 | H8 | 158.3° | 63.3° |
| H6 | C04 | N09 | H16 | 163.8° | 159.0° |
| H7 | C05 | C06 | H9 | 25.9° | 65.8° |
| H8 | C05 | C06 | H9 | 143.6° | 174.2° |
| H9 | C06 | C07 | H10 | 66.4° | 62.6° |
| H9 | C06 | C07 | H11 | 173.6° | 57.4° |
| H9 | C06 | C07 | H12 | 53.6° | 177.4° |
| H9 | C06 | C08 | H13 | 66.2° | 60.0° |
| H9 | C06 | C08 | H14 | 173.8° | 60.0° |
| H9 | C06 | C08 | H15 | 53.8° | 180.0° |
| H10 | C07 | H11 | H12 | 120.0° | 119.9° |
| H13 | C08 | H14 | H15 | 120.0° | 119.9° |
| H20 | C23 | H21 | H22 | 120.0° | 120.0° |
