ZE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O01 | sing | 1.43Å | 1.42Å | |
| O01 | C04 | sing | 1.36Å | 1.35Å | |
| C04 | C06 | doub | 1.38Å | 1.46Å | Aromatic |
| C04 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C02 | sing | 1.51Å | 1.48Å | |
| C10 | C08 | sing | 1.53Å | 1.51Å | |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.49Å | |
| C05 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C01 | C03 | sing | 1.39Å | 1.43Å | Aromatic |
| C01 | C09 | sing | 1.51Å | 1.55Å | |
| C03 | S01 | sing | 1.76Å | 1.69Å | |
| C07 | C09 | sing | 1.53Å | 1.57Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | N01 | sing | 1.47Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| O04 | S01 | doub | 1.42Å | 1.42Å | |
| S01 | N01 | sing | 1.66Å | 1.60Å | |
| S01 | O05 | doub | 1.42Å | 1.42Å | |
| N01 | C13 | sing | 1.47Å | 1.47Å | |
| O03 | C17 | sing | 1.43Å | 1.44Å | |
| O02 | C14 | sing | 1.43Å | 1.39Å | |
| C14 | C17 | sing | 1.53Å | 1.55Å | |
| C14 | C12 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C05 | H01 | sing | 1.08Å | 1.08Å | |
| C06 | H02 | sing | 1.08Å | 1.08Å | |
| C07 | H03 | sing | 1.09Å | 1.10Å | |
| C07 | H04 | sing | 1.09Å | 1.10Å | |
| C08 | H05 | sing | 1.09Å | 1.10Å | |
| C08 | H06 | sing | 1.09Å | 1.10Å | |
| C09 | H07 | sing | 1.09Å | 1.10Å | |
| C09 | H08 | sing | 1.09Å | 1.10Å | |
| C10 | H09 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| O02 | H22 | sing | 0.97Å | 0.95Å | |
| O03 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O01 | C04 | 120.0° | 117.0° |
| O01 | C11 | H12 | 109.5° | 109.4° |
| O01 | C11 | H13 | 109.4° | 109.5° |
| O01 | C11 | H11 | 109.5° | 109.4° |
| O01 | C04 | C06 | 123.7° | 119.9° |
| O01 | C04 | C02 | 117.8° | 119.8° |
| C06 | C04 | C02 | 118.4° | 120.4° |
| C04 | C06 | C05 | 118.2° | 119.7° |
| C04 | C06 | H02 | 120.9° | 120.0° |
| C04 | C02 | C10 | 117.4° | 117.7° |
| C04 | C02 | C01 | 121.0° | 119.6° |
| C06 | C05 | C03 | 124.6° | 119.8° |
| C06 | C05 | H01 | 117.7° | 120.0° |
| C05 | C06 | H02 | 120.9° | 120.2° |
| C02 | C10 | C08 | 121.9° | 110.6° |
| C10 | C02 | C01 | 121.6° | 122.6° |
| C02 | C10 | H09 | 106.3° | 109.3° |
| C02 | C10 | H10 | 106.3° | 109.3° |
| C10 | C08 | C07 | 120.3° | 108.4° |
| C10 | C08 | H05 | 106.7° | 109.6° |
| C10 | C08 | H06 | 106.7° | 109.7° |
| C08 | C10 | H09 | 106.3° | 109.2° |
| C08 | C10 | H10 | 106.3° | 109.2° |
| C02 | C01 | C03 | 120.0° | 119.8° |
| C02 | C01 | C09 | 119.6° | 122.5° |
| C08 | C07 | C09 | 114.9° | 108.4° |
| C08 | C07 | H03 | 108.1° | 109.7° |
| C08 | C07 | H04 | 108.1° | 109.7° |
| C07 | C08 | H05 | 106.7° | 109.7° |
| C07 | C08 | H06 | 106.7° | 109.7° |
| C05 | C03 | C01 | 117.7° | 120.7° |
| C05 | C03 | S01 | 118.1° | 119.6° |
| C03 | C05 | H01 | 117.7° | 120.1° |
| C03 | C01 | C09 | 120.4° | 117.7° |
| C01 | C03 | S01 | 124.1° | 119.7° |
| C01 | C09 | C07 | 121.0° | 110.6° |
| C01 | C09 | H07 | 106.5° | 109.3° |
| C01 | C09 | H08 | 106.5° | 109.2° |
| C03 | S01 | O04 | 107.8° | 106.4° |
| C03 | S01 | N01 | 109.0° | 107.2° |
| C03 | S01 | O05 | 108.8° | 106.4° |
| C09 | C07 | H03 | 108.1° | 109.7° |
| C09 | C07 | H04 | 108.1° | 109.7° |
| C07 | C09 | H07 | 106.5° | 109.3° |
| C07 | C09 | H08 | 106.5° | 109.2° |
| C15 | C16 | N01 | 107.0° | 108.8° |
| C16 | C15 | C14 | 110.6° | 109.3° |
| C16 | C15 | H19 | 109.2° | 109.5° |
| C16 | C15 | H18 | 109.2° | 109.5° |
| C15 | C16 | H20 | 110.1° | 109.6° |
| C15 | C16 | H21 | 110.1° | 109.6° |
| C16 | N01 | S01 | 122.0° | 120.6° |
| C16 | N01 | C13 | 113.0° | 118.7° |
| N01 | C16 | H20 | 110.1° | 109.6° |
| N01 | C16 | H21 | 110.1° | 109.5° |
| C15 | C14 | O02 | 108.7° | 109.5° |
| C15 | C14 | C17 | 111.4° | 109.5° |
| C15 | C14 | C12 | 108.8° | 109.6° |
| C14 | C15 | H19 | 109.2° | 109.5° |
| C14 | C15 | H18 | 109.2° | 109.5° |
| O04 | S01 | N01 | 106.2° | 106.4° |
| O04 | S01 | O05 | 119.8° | 123.1° |
| N01 | S01 | O05 | 104.9° | 106.4° |
| S01 | N01 | C13 | 122.1° | 120.7° |
| N01 | C13 | C12 | 103.1° | 108.8° |
| N01 | C13 | H17 | 111.1° | 109.6° |
| N01 | C13 | H16 | 111.0° | 109.7° |
| O03 | C17 | C14 | 107.1° | 109.5° |
| O03 | C17 | H24 | 110.1° | 109.5° |
| O03 | C17 | H23 | 110.1° | 109.4° |
| C17 | O03 | H25 | 109.5° | 114.1° |
| O02 | C14 | C17 | 109.5° | 109.4° |
| O02 | C14 | C12 | 107.4° | 109.5° |
| C14 | O02 | H22 | 109.5° | 114.0° |
| C17 | C14 | C12 | 110.9° | 109.4° |
| C14 | C17 | H24 | 110.1° | 109.5° |
| C14 | C17 | H23 | 110.1° | 109.5° |
| C14 | C12 | C13 | 109.9° | 109.3° |
| C14 | C12 | H15 | 109.4° | 109.5° |
| C14 | C12 | H14 | 109.4° | 109.5° |
| C13 | C12 | H15 | 109.3° | 109.5° |
| C13 | C12 | H14 | 109.3° | 109.5° |
| C12 | C13 | H17 | 111.0° | 109.6° |
| C12 | C13 | H16 | 111.0° | 109.5° |
| H03 | C07 | H04 | 109.5° | 109.7° |
| H05 | C08 | H06 | 109.4° | 109.7° |
| H07 | C09 | H08 | 109.5° | 109.2° |
| H09 | C10 | H10 | 109.5° | 109.3° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H12 | C11 | H11 | 109.5° | 109.5° |
| H13 | C11 | H11 | 109.5° | 109.4° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.6° |
| H19 | C15 | H18 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.7° |
| H24 | C17 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O01 | C04 | C06 | 3.5° | 0.0° |
| C11 | O01 | C04 | C02 | 173.1° | 179.9° |
| O01 | C11 | H12 | H13 | 120.0° | 120.0° |
| O01 | C11 | H12 | H11 | 120.0° | 120.0° |
| O01 | C11 | H13 | H11 | 120.0° | 119.9° |
| O01 | C04 | C06 | C02 | 176.6° | 180.0° |
| O01 | C04 | C06 | C05 | 179.2° | 180.0° |
| O01 | C04 | C02 | C10 | 1.2° | 0.7° |
| O01 | C04 | C02 | C01 | 178.4° | 179.6° |
| O01 | C04 | C06 | H02 | 0.8° | 0.1° |
| C04 | O01 | C11 | H12 | 180.0° | 180.0° |
| C04 | O01 | C11 | H13 | 60.0° | 60.0° |
| C04 | O01 | C11 | H11 | 60.0° | 60.0° |
| C04 | C06 | C05 | H02 | 180.0° | 180.0° |
| C06 | C04 | C02 | C10 | 178.0° | 179.3° |
| C06 | C04 | C02 | C01 | 1.5° | 0.4° |
| C04 | C06 | C05 | C03 | 0.4° | 0.3° |
| C04 | C06 | C05 | H01 | 179.5° | 179.9° |
| C02 | C04 | C06 | C05 | 2.6° | 0.0° |
| C04 | C02 | C10 | C01 | 179.6° | 179.7° |
| C04 | C02 | C10 | C08 | 173.5° | 162.5° |
| C04 | C02 | C01 | C03 | 1.6° | 0.4° |
| C04 | C02 | C01 | C09 | 180.0° | 179.3° |
| C02 | C04 | C06 | H02 | 177.4° | 180.0° |
| C04 | C02 | C10 | H09 | 64.7° | 77.3° |
| C04 | C02 | C10 | H10 | 51.8° | 42.2° |
| C06 | C05 | C03 | H01 | 180.0° | 179.8° |
| C06 | C05 | C03 | C01 | 2.6° | 0.2° |
| C06 | C05 | C03 | S01 | 179.4° | 179.7° |
| C02 | C10 | C08 | H09 | 121.7° | 120.3° |
| C02 | C10 | C08 | H10 | 121.7° | 120.3° |
| C02 | C10 | C08 | C07 | 4.4° | 51.0° |
| C10 | C02 | C01 | C03 | 178.9° | 179.3° |
| C10 | C02 | C01 | C09 | 0.5° | 1.0° |
| C02 | C10 | C08 | H05 | 125.9° | 68.7° |
| C02 | C10 | C08 | H06 | 117.1° | 170.8° |
| C02 | C10 | H09 | H10 | 114.4° | 119.5° |
| C08 | C10 | C02 | C01 | 6.0° | 17.8° |
| C10 | C08 | C07 | H05 | 121.5° | 119.6° |
| C10 | C08 | C07 | H06 | 121.5° | 119.9° |
| C10 | C08 | C07 | C09 | 3.1° | 69.7° |
| C10 | C08 | C07 | H03 | 123.9° | 50.0° |
| C10 | C08 | C07 | H04 | 117.6° | 170.5° |
| C10 | C08 | H05 | H06 | 115.1° | 120.5° |
| C08 | C10 | H09 | H10 | 114.4° | 119.4° |
| C02 | C01 | C03 | C05 | 3.6° | 0.1° |
| C02 | C01 | C03 | C09 | 178.4° | 179.8° |
| C02 | C01 | C03 | S01 | 179.8° | 179.9° |
| C02 | C01 | C09 | C07 | 8.3° | 18.0° |
| C02 | C01 | C09 | H07 | 129.9° | 102.3° |
| C02 | C01 | C09 | H08 | 113.3° | 138.3° |
| C01 | C02 | C10 | H09 | 115.7° | 102.4° |
| C01 | C02 | C10 | H10 | 127.7° | 138.1° |
| C08 | C07 | C09 | C01 | 9.4° | 51.2° |
| C08 | C07 | C09 | H03 | 120.8° | 119.7° |
| C08 | C07 | C09 | H04 | 120.8° | 119.8° |
| C08 | C07 | H03 | H04 | 117.5° | 120.5° |
| C07 | C08 | H05 | H06 | 115.1° | 120.5° |
| C08 | C07 | C09 | H07 | 130.9° | 69.2° |
| C08 | C07 | C09 | H08 | 112.2° | 171.4° |
| C07 | C08 | C10 | H09 | 117.3° | 69.3° |
| C07 | C08 | C10 | H10 | 126.1° | 171.3° |
| C05 | C03 | C01 | S01 | 176.6° | 180.0° |
| C05 | C03 | C01 | C09 | 177.9° | 179.7° |
| C05 | C03 | S01 | O04 | 4.6° | 2.1° |
| C05 | C03 | S01 | N01 | 110.3° | 115.6° |
| C05 | C03 | S01 | O05 | 135.9° | 130.8° |
| C03 | C05 | C06 | H02 | 179.6° | 179.7° |
| C03 | C01 | C09 | C07 | 173.2° | 162.2° |
| C01 | C03 | S01 | O04 | 178.8° | 177.9° |
| C01 | C03 | S01 | N01 | 66.3° | 64.3° |
| C01 | C03 | S01 | O05 | 47.5° | 49.2° |
| C01 | C03 | C05 | H01 | 177.4° | 179.9° |
| C03 | C01 | C09 | H07 | 51.6° | 77.5° |
| C03 | C01 | C09 | H08 | 65.2° | 41.9° |
| C09 | C01 | C03 | S01 | 1.4° | 0.3° |
| C01 | C09 | C07 | H07 | 121.6° | 120.3° |
| C01 | C09 | C07 | H08 | 121.6° | 120.2° |
| C01 | C09 | C07 | H03 | 130.2° | 68.5° |
| C01 | C09 | C07 | H04 | 111.4° | 170.9° |
| C01 | C09 | H07 | H08 | 114.8° | 119.4° |
| C03 | S01 | N01 | C16 | 56.1° | 82.1° |
| C03 | S01 | O04 | N01 | 116.7° | 114.1° |
| C03 | S01 | O04 | O05 | 125.0° | 122.9° |
| C03 | S01 | N01 | O05 | 116.4° | 113.6° |
| C03 | S01 | N01 | C13 | 144.5° | 97.9° |
| S01 | C03 | C05 | H01 | 0.6° | 0.1° |
| C09 | C07 | H03 | H04 | 117.6° | 120.5° |
| C09 | C07 | C08 | H05 | 118.4° | 49.9° |
| C09 | C07 | C08 | H06 | 124.7° | 170.4° |
| C07 | C09 | H07 | H08 | 114.8° | 119.4° |
| C15 | C16 | N01 | H20 | 119.6° | 119.8° |
| C15 | C16 | N01 | H21 | 119.6° | 119.8° |
| C16 | C15 | C14 | H19 | 120.2° | 120.0° |
| C16 | C15 | C14 | H18 | 120.2° | 120.0° |
| C15 | C16 | N01 | S01 | 92.3° | 126.4° |
| C15 | C16 | N01 | C13 | 68.8° | 53.6° |
| C16 | C15 | C14 | O02 | 63.1° | 58.7° |
| C16 | C15 | C14 | C17 | 176.2° | 178.6° |
| C16 | C15 | C14 | C12 | 53.6° | 61.4° |
| C16 | C15 | H19 | H18 | 119.5° | 120.1° |
| C15 | C16 | H20 | H21 | 121.1° | 120.4° |
| N01 | C16 | C15 | C14 | 57.9° | 54.6° |
| C16 | N01 | S01 | O04 | 59.8° | 31.4° |
| C16 | N01 | S01 | C13 | 159.4° | 180.0° |
| C16 | N01 | S01 | O05 | 172.4° | 164.3° |
| C16 | N01 | C13 | C12 | 70.0° | 53.6° |
| C16 | N01 | C13 | H17 | 171.1° | 66.2° |
| C16 | N01 | C13 | H16 | 49.0° | 173.4° |
| N01 | C16 | C15 | H19 | 178.1° | 65.3° |
| N01 | C16 | C15 | H18 | 62.2° | 174.6° |
| N01 | C16 | H20 | H21 | 121.1° | 120.3° |
| C15 | C14 | C17 | O03 | 61.5° | 55.0° |
| C15 | C14 | O02 | C17 | 121.9° | 120.0° |
| C15 | C14 | O02 | C12 | 117.6° | 120.1° |
| C15 | C14 | C17 | C12 | 121.3° | 120.1° |
| C15 | C14 | C12 | C13 | 56.9° | 61.4° |
| C15 | C14 | C12 | H15 | 176.9° | 58.5° |
| C15 | C14 | C12 | H14 | 63.2° | 178.7° |
| C14 | C15 | H19 | H18 | 119.5° | 120.1° |
| C14 | C15 | C16 | H20 | 177.5° | 174.4° |
| C14 | C15 | C16 | H21 | 61.7° | 65.1° |
| C15 | C14 | C17 | H24 | 178.8° | 65.1° |
| C15 | C14 | C17 | H23 | 58.1° | 174.9° |
| C15 | C14 | O02 | H22 | 180.0° | 59.9° |
| O04 | S01 | N01 | O05 | 127.7° | 132.9° |
| O04 | S01 | N01 | C13 | 99.6° | 148.6° |
| S01 | N01 | C13 | C12 | 91.1° | 126.4° |
| S01 | N01 | C13 | H17 | 27.9° | 113.8° |
| S01 | N01 | C13 | H16 | 150.0° | 6.6° |
| S01 | N01 | C16 | H20 | 27.3° | 6.6° |
| S01 | N01 | C16 | H21 | 148.1° | 113.8° |
| O05 | S01 | N01 | C13 | 28.2° | 15.7° |
| N01 | C13 | C12 | C14 | 61.4° | 54.7° |
| N01 | C13 | C12 | H17 | 119.0° | 119.8° |
| N01 | C13 | C12 | H16 | 118.9° | 119.9° |
| N01 | C13 | C12 | H15 | 178.5° | 65.3° |
| N01 | C13 | C12 | H14 | 58.7° | 174.6° |
| N01 | C13 | H17 | H16 | 123.0° | 120.5° |
| C13 | N01 | C16 | H20 | 171.6° | 173.4° |
| C13 | N01 | C16 | H21 | 50.8° | 66.2° |
| O03 | C17 | C14 | O02 | 58.7° | 65.0° |
| O03 | C17 | C14 | H24 | 119.6° | 120.1° |
| O03 | C17 | C14 | H23 | 119.6° | 119.9° |
| O03 | C17 | C14 | C12 | 177.1° | 175.0° |
| O03 | C17 | H24 | H23 | 121.1° | 120.0° |
| O02 | C14 | C17 | C12 | 118.4° | 119.9° |
| O02 | C14 | C12 | C13 | 60.7° | 58.7° |
| O02 | C14 | C12 | H15 | 59.4° | 178.6° |
| O02 | C14 | C12 | H14 | 179.3° | 61.3° |
| O02 | C14 | C15 | H19 | 57.0° | 178.6° |
| O02 | C14 | C15 | H18 | 176.7° | 61.3° |
| O02 | C14 | C17 | H24 | 60.9° | 174.9° |
| O02 | C14 | C17 | H23 | 178.4° | 54.9° |
| C17 | C14 | C12 | C13 | 179.7° | 178.6° |
| C17 | C14 | C12 | H15 | 60.3° | 61.5° |
| C17 | C14 | C12 | H14 | 59.6° | 58.7° |
| C17 | C14 | C15 | H19 | 63.7° | 61.4° |
| C17 | C14 | C15 | H18 | 56.0° | 58.6° |
| C14 | C17 | H24 | H23 | 121.1° | 120.0° |
| C17 | C14 | O02 | H22 | 58.1° | 60.1° |
| C14 | C17 | O03 | H25 | 180.0° | 180.0° |
| C14 | C12 | C13 | H15 | 120.1° | 120.0° |
| C14 | C12 | C13 | H14 | 120.1° | 120.0° |
| C14 | C12 | H15 | H14 | 119.8° | 120.1° |
| C14 | C12 | C13 | H17 | 179.6° | 65.2° |
| C14 | C12 | C13 | H16 | 57.5° | 174.6° |
| C12 | C14 | C15 | H19 | 173.8° | 58.5° |
| C12 | C14 | C15 | H18 | 66.5° | 178.6° |
| C12 | C14 | C17 | H24 | 57.5° | 55.0° |
| C12 | C14 | C17 | H23 | 63.2° | 65.0° |
| C12 | C14 | O02 | H22 | 62.4° | 180.0° |
| C13 | C12 | H15 | H14 | 119.8° | 120.0° |
| C12 | C13 | H17 | H16 | 123.0° | 120.2° |
| H01 | C05 | C06 | H02 | 0.5° | 0.1° |
| H03 | C07 | C08 | H05 | 2.4° | 169.7° |
| H03 | C07 | C08 | H06 | 114.5° | 69.8° |
| H03 | C07 | C09 | H07 | 108.3° | 171.1° |
| H03 | C07 | C09 | H08 | 8.6° | 51.7° |
| H04 | C07 | C08 | H05 | 120.8° | 69.8° |
| H04 | C07 | C08 | H06 | 3.9° | 50.7° |
| H04 | C07 | C09 | H07 | 10.2° | 50.6° |
| H04 | C07 | C09 | H08 | 127.0° | 68.8° |
| H05 | C08 | C10 | H09 | 4.2° | 171.0° |
| H05 | C08 | C10 | H10 | 112.3° | 51.6° |
| H06 | C08 | C10 | H09 | 121.1° | 50.5° |
| H06 | C08 | C10 | H10 | 4.6° | 68.9° |
| H12 | C11 | H13 | H11 | 120.0° | 120.1° |
| H15 | C12 | C13 | H17 | 59.5° | 174.9° |
| H15 | C12 | C13 | H16 | 62.5° | 54.6° |
| H14 | C12 | C13 | H17 | 60.3° | 54.8° |
| H14 | C12 | C13 | H16 | 177.6° | 65.4° |
| H19 | C15 | C16 | H20 | 62.3° | 54.5° |
| H19 | C15 | C16 | H21 | 58.4° | 174.9° |
| H18 | C15 | C16 | H20 | 57.4° | 65.6° |
| H18 | C15 | C16 | H21 | 178.1° | 54.9° |
| H24 | C17 | O03 | H25 | 60.4° | 59.9° |
| H23 | C17 | O03 | H25 | 60.4° | 60.1° |
