ET1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C05 | N01 | sing | 1.38Å | 1.46Å | Aromatic |
| N01 | C02 | sing | 1.37Å | 1.44Å | Aromatic |
| N01 | S15 | sing | 1.66Å | 1.61Å | |
| C03 | C02 | doub | 1.34Å | 1.38Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C04 | C03 | sing | 1.47Å | 1.47Å | Aromatic |
| C03 | C12 | sing | 1.51Å | 1.50Å | |
| C09 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| C08 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| O10 | C06 | sing | 1.36Å | 1.39Å | |
| C06 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| O10 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O24 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | O25 | sing | 1.34Å | 1.36Å | |
| O23 | S15 | doub | 1.42Å | 1.42Å | |
| O22 | S15 | doub | 1.42Å | 1.42Å | |
| S15 | C16 | sing | 1.76Å | 1.68Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | O26 | sing | 1.36Å | 1.37Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O26 | C27 | sing | 1.43Å | 1.42Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 112.9° | 109.5° |
| C12 | C13 | H13 | 108.4° | 109.5° |
| C12 | C13 | H13A | 107.5° | 109.4° |
| C13 | C12 | C03 | 114.7° | 109.5° |
| C13 | C12 | H12 | 107.8° | 109.5° |
| C13 | C12 | H12A | 106.6° | 109.5° |
| C14 | C13 | H13 | 108.3° | 109.5° |
| C14 | C13 | H13A | 107.6° | 109.5° |
| C13 | C14 | O24 | 124.4° | 120.0° |
| C13 | C14 | O25 | 118.2° | 120.0° |
| H13 | C13 | H13A | 112.2° | 109.5° |
| C16 | C17 | C18 | 122.8° | 120.1° |
| C16 | C17 | H17 | 118.6° | 120.0° |
| C17 | C16 | C21 | 112.9° | 120.1° |
| C17 | C16 | S15 | 122.9° | 119.9° |
| C18 | C17 | H17 | 118.6° | 119.9° |
| C17 | C18 | C19 | 121.1° | 119.9° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| C21 | C20 | C19 | 118.8° | 119.9° |
| C21 | C20 | H20 | 120.6° | 120.1° |
| C20 | C21 | C16 | 126.3° | 120.1° |
| C20 | C21 | H21 | 116.8° | 119.9° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| C20 | C19 | C18 | 118.1° | 119.9° |
| C20 | C19 | O26 | 118.2° | 120.0° |
| C16 | C21 | H21 | 116.8° | 120.0° |
| C21 | C16 | S15 | 124.2° | 120.0° |
| C05 | N01 | C02 | 103.1° | 109.8° |
| C05 | N01 | S15 | 131.0° | 125.1° |
| N01 | C05 | C04 | 110.5° | 107.2° |
| N01 | C05 | C08 | 132.2° | 133.3° |
| C02 | N01 | S15 | 125.7° | 125.1° |
| N01 | C02 | C03 | 112.9° | 110.0° |
| N01 | C02 | H02 | 123.5° | 125.0° |
| N01 | S15 | O23 | 107.5° | 106.4° |
| N01 | S15 | O22 | 108.1° | 106.4° |
| N01 | S15 | C16 | 104.9° | 107.2° |
| C03 | C02 | H02 | 123.5° | 125.0° |
| C02 | C03 | C04 | 107.1° | 107.0° |
| C02 | C03 | C12 | 128.8° | 126.5° |
| C04 | C03 | C12 | 124.1° | 126.5° |
| C03 | C04 | C09 | 133.5° | 133.9° |
| C03 | C04 | C05 | 106.3° | 106.0° |
| C03 | C12 | H12 | 107.8° | 109.5° |
| C03 | C12 | H12A | 106.6° | 109.4° |
| C09 | C04 | C05 | 120.1° | 120.0° |
| C04 | C09 | C06 | 121.6° | 119.6° |
| C04 | C09 | H09 | 119.2° | 120.2° |
| C04 | C05 | C08 | 117.3° | 119.5° |
| C05 | C08 | C07 | 122.1° | 119.9° |
| C05 | C08 | H08 | 119.0° | 120.0° |
| O10 | C06 | C07 | 123.2° | 119.9° |
| O10 | C06 | C09 | 118.4° | 119.9° |
| C06 | O10 | C11 | 117.8° | 117.0° |
| C07 | C06 | C09 | 118.4° | 120.2° |
| C06 | C07 | C08 | 120.5° | 120.7° |
| C06 | C07 | H07 | 119.7° | 119.7° |
| C06 | C09 | H09 | 119.2° | 120.2° |
| C08 | C07 | H07 | 119.8° | 119.6° |
| C07 | C08 | H08 | 119.0° | 120.1° |
| O10 | C11 | H11 | 109.5° | 109.5° |
| O10 | C11 | H11A | 109.4° | 109.5° |
| O10 | C11 | H11B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 113.6° | 109.5° |
| O24 | C14 | O25 | 117.4° | 120.1° |
| C14 | O25 | HO25 | 109.5° | 117.0° |
| O23 | S15 | O22 | 114.8° | 123.1° |
| O23 | S15 | C16 | 110.3° | 106.4° |
| O22 | S15 | C16 | 110.8° | 106.4° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | O26 | 123.7° | 120.1° |
| C19 | O26 | C27 | 114.7° | 117.0° |
| O26 | C27 | H27 | 109.5° | 109.5° |
| O26 | C27 | H27A | 109.5° | 109.5° |
| O26 | C27 | H27B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 118.5° | 119.9° |
| C12 | C13 | H13 | H13A | 118.6° | 119.9° |
| C13 | C12 | C03 | C02 | 27.3° | 95.0° |
| C13 | C12 | C03 | C04 | 152.7° | 84.9° |
| C13 | C12 | C03 | H12 | 120.0° | 120.0° |
| C13 | C12 | C03 | H12A | 117.7° | 120.0° |
| C13 | C12 | H12 | H12A | 117.9° | 120.0° |
| C12 | C13 | C14 | O24 | 156.8° | 0.0° |
| C12 | C13 | C14 | O25 | 22.6° | 180.0° |
| C14 | C13 | H13 | H13A | 118.6° | 120.0° |
| C14 | C13 | C12 | C03 | 52.5° | 180.0° |
| C14 | C13 | C12 | H12 | 67.5° | 60.0° |
| C14 | C13 | C12 | H12A | 170.2° | 60.0° |
| C13 | C14 | O24 | O25 | 179.4° | 179.9° |
| C13 | C14 | O25 | HO25 | 179.4° | 180.0° |
| H13 | C13 | C12 | C03 | 67.5° | 60.0° |
| H13 | C13 | C12 | H12 | 172.5° | 60.0° |
| H13 | C13 | C12 | H12A | 50.2° | 179.9° |
| H13 | C13 | C14 | O24 | 36.8° | 120.0° |
| H13 | C13 | C14 | O25 | 142.6° | 60.0° |
| H13A | C13 | C12 | C03 | 171.0° | 60.0° |
| H13A | C13 | C12 | H12 | 51.0° | 180.0° |
| H13A | C13 | C12 | H12A | 71.3° | 60.0° |
| H13A | C13 | C14 | O24 | 84.7° | 120.0° |
| H13A | C13 | C14 | O25 | 95.9° | 60.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 2.0° | 0.6° |
| C17 | C16 | C21 | S15 | 176.9° | 180.0° |
| C17 | C16 | C21 | H21 | 178.0° | 179.7° |
| C17 | C16 | S15 | N01 | 115.9° | 90.0° |
| C17 | C16 | S15 | O23 | 128.7° | 156.5° |
| C17 | C16 | S15 | O22 | 0.5° | 23.5° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C16 | C17 | C18 | H18 | 179.2° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | C21 | 1.7° | 0.0° |
| C18 | C17 | C16 | S15 | 178.7° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | O26 | 180.0° | 179.4° |
| H17 | C17 | C16 | C21 | 178.3° | 179.7° |
| H17 | C17 | C16 | S15 | 1.3° | 0.3° |
| H17 | C17 | C18 | C19 | 179.2° | 179.9° |
| H17 | C17 | C18 | H18 | 0.8° | 0.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.4° |
| C20 | C21 | C16 | H21 | 180.0° | 179.1° |
| C20 | C21 | C16 | S15 | 178.9° | 179.4° |
| C21 | C20 | C19 | C18 | 0.1° | 0.6° |
| C21 | C20 | C19 | O26 | 179.8° | 180.0° |
| C19 | C20 | C21 | C16 | 1.2° | 0.9° |
| C19 | C20 | C21 | H21 | 178.8° | 180.0° |
| C20 | C19 | C18 | O26 | 179.9° | 179.4° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C20 | C19 | O26 | C27 | 7.8° | 180.0° |
| H20 | C20 | C21 | C16 | 178.7° | 179.7° |
| H20 | C20 | C21 | H21 | 1.2° | 0.6° |
| H20 | C20 | C19 | C18 | 179.9° | 180.0° |
| H20 | C20 | C19 | O26 | 0.2° | 0.6° |
| C21 | C16 | S15 | N01 | 60.7° | 90.0° |
| C21 | C16 | S15 | O23 | 54.7° | 23.5° |
| C21 | C16 | S15 | O22 | 177.1° | 156.5° |
| H21 | C21 | C16 | S15 | 1.1° | 0.3° |
| C05 | N01 | C02 | S15 | 175.6° | 179.6° |
| C05 | N01 | C02 | C03 | 1.5° | 0.3° |
| C05 | N01 | C02 | H02 | 178.5° | 179.7° |
| N01 | C05 | C04 | C03 | 0.8° | 0.5° |
| N01 | C05 | C04 | C09 | 179.3° | 179.8° |
| N01 | C05 | C04 | C08 | 179.5° | 179.5° |
| N01 | C05 | C08 | C07 | 178.8° | 179.4° |
| N01 | C05 | C08 | H08 | 1.2° | 0.6° |
| C05 | N01 | S15 | O23 | 26.6° | 178.9° |
| C05 | N01 | S15 | O22 | 151.1° | 48.2° |
| C05 | N01 | S15 | C16 | 90.7° | 65.4° |
| N01 | C02 | C03 | H02 | 180.0° | 180.0° |
| N01 | C02 | C03 | C04 | 1.1° | 0.0° |
| N01 | C02 | C03 | C12 | 178.9° | 179.9° |
| C02 | N01 | C05 | C04 | 1.3° | 0.5° |
| C02 | N01 | C05 | C08 | 179.3° | 179.9° |
| C02 | N01 | S15 | O23 | 159.1° | 1.5° |
| C02 | N01 | S15 | O22 | 34.6° | 131.4° |
| C02 | N01 | S15 | C16 | 83.6° | 115.0° |
| S15 | N01 | C02 | C03 | 177.1° | 180.0° |
| S15 | N01 | C02 | H02 | 2.9° | 0.0° |
| S15 | N01 | C05 | C04 | 176.6° | 179.8° |
| S15 | N01 | C05 | C08 | 4.0° | 0.4° |
| N01 | S15 | O23 | O22 | 120.3° | 123.0° |
| N01 | S15 | O23 | C16 | 113.8° | 114.1° |
| N01 | S15 | O22 | C16 | 114.4° | 114.1° |
| C02 | C03 | C04 | C12 | 180.0° | 179.9° |
| C02 | C03 | C04 | C09 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.3° |
| C02 | C03 | C12 | H12 | 92.7° | 145.0° |
| C02 | C03 | C12 | H12A | 145.0° | 25.0° |
| H02 | C02 | C03 | C04 | 178.9° | 180.0° |
| H02 | C02 | C03 | C12 | 1.1° | 0.1° |
| C03 | C04 | C09 | C05 | 180.0° | 179.6° |
| C03 | C04 | C05 | C08 | 179.7° | 180.0° |
| C03 | C04 | C09 | C06 | 180.0° | 179.9° |
| C03 | C04 | C09 | H09 | 0.1° | 0.2° |
| C04 | C03 | C12 | H12 | 87.3° | 35.1° |
| C04 | C03 | C12 | H12A | 35.0° | 155.1° |
| C12 | C03 | C04 | C09 | 0.2° | 0.1° |
| C12 | C03 | C04 | C05 | 179.8° | 179.8° |
| C03 | C12 | H12 | H12A | 117.8° | 119.9° |
| C09 | C04 | C05 | C08 | 0.3° | 0.3° |
| C04 | C09 | C06 | O10 | 179.6° | 179.7° |
| C04 | C09 | C06 | C07 | 0.0° | 0.0° |
| C04 | C09 | C06 | H09 | 180.0° | 179.9° |
| C05 | C04 | C09 | C06 | 0.0° | 0.3° |
| C04 | C05 | C08 | C07 | 0.6° | 0.0° |
| C04 | C05 | C08 | H08 | 179.4° | 180.0° |
| C05 | C04 | C09 | H09 | 180.0° | 179.8° |
| C05 | C08 | C07 | C06 | 0.6° | 0.3° |
| C05 | C08 | C07 | H08 | 180.0° | 180.0° |
| C05 | C08 | C07 | H07 | 179.4° | 179.9° |
| O10 | C06 | C07 | C09 | 179.6° | 179.7° |
| O10 | C06 | C07 | C08 | 179.9° | 180.0° |
| O10 | C06 | C07 | H07 | 0.1° | 0.3° |
| O10 | C06 | C09 | H09 | 0.3° | 0.3° |
| C06 | O10 | C11 | H11 | 52.2° | 179.9° |
| C06 | O10 | C11 | H11A | 172.2° | 59.9° |
| C06 | O10 | C11 | H11B | 67.8° | 60.1° |
| C06 | C07 | C08 | H07 | 180.0° | 179.8° |
| C06 | C07 | C08 | H08 | 179.4° | 179.8° |
| C07 | C06 | C09 | H09 | 179.9° | 179.9° |
| C07 | C06 | O10 | C11 | 43.8° | 0.1° |
| C09 | C06 | C07 | C08 | 0.3° | 0.3° |
| C09 | C06 | C07 | H07 | 179.7° | 180.0° |
| C09 | C06 | O10 | C11 | 136.6° | 179.8° |
| H07 | C07 | C08 | H08 | 0.6° | 0.0° |
| O10 | C11 | H11 | H11A | 120.0° | 120.1° |
| O10 | C11 | H11 | H11B | 120.0° | 119.9° |
| O10 | C11 | H11A | H11B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| O24 | C14 | O25 | HO25 | 0.0° | 0.0° |
| O23 | S15 | O22 | C16 | 125.7° | 123.0° |
| C18 | C19 | O26 | C27 | 172.1° | 0.6° |
| H18 | C18 | C19 | O26 | 0.0° | 0.6° |
| C19 | O26 | C27 | H27 | 166.0° | 180.0° |
| C19 | O26 | C27 | H27A | 46.0° | 60.0° |
| C19 | O26 | C27 | H27B | 74.0° | 60.0° |
| O26 | C27 | H27 | H27A | 120.0° | 120.0° |
| O26 | C27 | H27 | H27B | 120.0° | 120.0° |
| O26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
