H80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C01 | sing | 1.43Å | 1.45Å | |
| O03 | C05 | sing | 1.36Å | 1.39Å | |
| C06 | C05 | sing | 1.40Å | 1.49Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.42Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.41Å | Aromatic |
| C24 | N23 | sing | 1.48Å | 1.44Å | |
| C24 | C25 | sing | 1.55Å | 1.54Å | |
| C26 | O27 | sing | 1.43Å | 1.41Å | |
| C26 | C07 | sing | 1.51Å | 1.57Å | |
| N23 | C22 | sing | 1.47Å | 1.49Å | |
| C07 | C09 | sing | 1.41Å | 1.59Å | Aromatic |
| C04 | C08 | sing | 1.41Å | 1.52Å | Aromatic |
| C25 | C21 | sing | 1.55Å | 1.59Å | |
| C22 | C21 | sing | 1.54Å | 1.56Å | |
| C09 | C08 | doub | 1.42Å | 1.47Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C08 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| N10 | C13 | doub | 1.33Å | 1.40Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.84Å | |
| C18 | C12 | doub | 1.41Å | 1.47Å | Aromatic |
| C20 | S19 | sing | 1.81Å | 1.89Å | |
| C13 | C12 | sing | 1.42Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.51Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.51Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C16 | O02 | sing | 1.36Å | 1.38Å | |
| O02 | C17 | sing | 1.43Å | 1.43Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.08Å | 1.08Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 1.01Å | 1.00Å | |
| O27 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O03 | C05 | 122.1° | 117.0° |
| O03 | C01 | H14 | 109.5° | 109.5° |
| O03 | C01 | H15 | 109.5° | 109.5° |
| O03 | C01 | H16 | 109.5° | 109.5° |
| O03 | C05 | C06 | 123.7° | 119.6° |
| O03 | C05 | C04 | 120.5° | 119.6° |
| C05 | C06 | C07 | 122.5° | 121.1° |
| C06 | C05 | C04 | 115.9° | 120.8° |
| C05 | C06 | H18 | 118.8° | 119.5° |
| C06 | C07 | C26 | 118.2° | 120.1° |
| C06 | C07 | C09 | 120.7° | 119.9° |
| C07 | C06 | H18 | 118.7° | 119.5° |
| C05 | C04 | C08 | 127.5° | 119.6° |
| C05 | C04 | H17 | 116.3° | 120.2° |
| N23 | C24 | C25 | 111.3° | 104.8° |
| C24 | N23 | C22 | 105.7° | 108.5° |
| N23 | C24 | H10 | 109.0° | 110.3° |
| N23 | C24 | H11 | 109.0° | 110.4° |
| C24 | N23 | H23 | 110.4° | 111.0° |
| C24 | C25 | C21 | 103.1° | 101.7° |
| C25 | C24 | H10 | 109.0° | 110.4° |
| C25 | C24 | H11 | 109.0° | 110.4° |
| C24 | C25 | H21 | 111.0° | 111.0° |
| C24 | C25 | H22 | 111.0° | 111.0° |
| O27 | C26 | C07 | 115.8° | 109.5° |
| O27 | C26 | H12 | 107.9° | 109.5° |
| O27 | C26 | H13 | 107.9° | 109.5° |
| C26 | O27 | H25 | 109.5° | 114.0° |
| C26 | C07 | C09 | 121.1° | 120.0° |
| C07 | C26 | H12 | 107.9° | 109.4° |
| C07 | C26 | H13 | 107.9° | 109.5° |
| N23 | C22 | C21 | 106.6° | 107.3° |
| N23 | C22 | H8 | 110.2° | 109.9° |
| N23 | C22 | H9 | 110.2° | 110.0° |
| C22 | N23 | H23 | 110.4° | 111.1° |
| C07 | C09 | C08 | 117.4° | 118.9° |
| C07 | C09 | N10 | 125.5° | 120.4° |
| C04 | C08 | C09 | 116.1° | 119.7° |
| C04 | C08 | C18 | 131.4° | 120.9° |
| C08 | C04 | H17 | 116.2° | 120.2° |
| C25 | C21 | C22 | 101.0° | 103.2° |
| C25 | C21 | C20 | 106.2° | 110.7° |
| C25 | C21 | H7 | 111.2° | 110.7° |
| C21 | C25 | H21 | 111.0° | 111.1° |
| C21 | C25 | H22 | 111.0° | 110.9° |
| C22 | C21 | C20 | 114.0° | 110.7° |
| C22 | C21 | H7 | 111.7° | 110.7° |
| C21 | C22 | H8 | 110.2° | 109.9° |
| C21 | C22 | H9 | 110.2° | 109.9° |
| C08 | C09 | N10 | 117.1° | 120.8° |
| C09 | C08 | C18 | 112.6° | 119.4° |
| C09 | N10 | C13 | 130.0° | 121.9° |
| C21 | C20 | S19 | 112.4° | 109.4° |
| C21 | C20 | H5 | 108.7° | 109.5° |
| C21 | C20 | H6 | 108.7° | 109.5° |
| C20 | C21 | H7 | 112.1° | 110.6° |
| C08 | C18 | S19 | 117.0° | 121.1° |
| C08 | C18 | C12 | 131.1° | 117.8° |
| N10 | C13 | C12 | 117.4° | 120.7° |
| N10 | C13 | C14 | 129.2° | 120.3° |
| S19 | C18 | C12 | 111.9° | 121.1° |
| C18 | S19 | C20 | 114.4° | 100.0° |
| C18 | C12 | C13 | 111.9° | 119.4° |
| C18 | C12 | C11 | 132.4° | 120.9° |
| S19 | C20 | H5 | 108.7° | 109.5° |
| S19 | C20 | H6 | 108.7° | 109.5° |
| C12 | C13 | C14 | 113.5° | 118.9° |
| C13 | C12 | C11 | 115.7° | 119.7° |
| C13 | C14 | C15 | 127.3° | 119.9° |
| C13 | C14 | H20 | 116.4° | 120.0° |
| C12 | C11 | C16 | 129.7° | 119.6° |
| C12 | C11 | H19 | 115.1° | 120.2° |
| C14 | C15 | C16 | 120.7° | 121.0° |
| C14 | C15 | H1 | 119.7° | 119.5° |
| C15 | C14 | H20 | 116.3° | 120.1° |
| C11 | C16 | C15 | 113.2° | 120.8° |
| C11 | C16 | O02 | 124.9° | 119.6° |
| C16 | C11 | H19 | 115.1° | 120.1° |
| C15 | C16 | O02 | 122.0° | 119.6° |
| C16 | C15 | H1 | 119.6° | 119.5° |
| C16 | O02 | C17 | 122.0° | 117.0° |
| O02 | C17 | H2 | 109.5° | 109.5° |
| O02 | C17 | H3 | 109.5° | 109.5° |
| O02 | C17 | H4 | 109.5° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H2 | C17 | H4 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.8° |
| H10 | C24 | H11 | 109.5° | 110.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.4° | 109.5° |
| H14 | C01 | H16 | 109.5° | 109.5° |
| H15 | C01 | H16 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O03 | C05 | C06 | 173.6° | 0.0° |
| C01 | O03 | C05 | C04 | 5.9° | 180.0° |
| O03 | C01 | H14 | H15 | 120.0° | 120.0° |
| O03 | C01 | H14 | H16 | 120.0° | 120.0° |
| O03 | C01 | H15 | H16 | 120.0° | 120.0° |
| O03 | C05 | C06 | C04 | 179.5° | 179.9° |
| O03 | C05 | C06 | C07 | 179.7° | 179.0° |
| O03 | C05 | C04 | C08 | 179.3° | 180.0° |
| C05 | O03 | C01 | H14 | 180.0° | 179.9° |
| C05 | O03 | C01 | H15 | 60.0° | 60.0° |
| C05 | O03 | C01 | H16 | 60.0° | 59.9° |
| O03 | C05 | C04 | H17 | 0.6° | 0.1° |
| O03 | C05 | C06 | H18 | 0.3° | 0.1° |
| C05 | C06 | C07 | H18 | 180.0° | 179.0° |
| C05 | C06 | C07 | C26 | 180.0° | 179.9° |
| C05 | C06 | C07 | C09 | 0.4° | 1.5° |
| C06 | C05 | C04 | C08 | 0.1° | 0.1° |
| C06 | C05 | C04 | H17 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.3° | 1.0° |
| C06 | C07 | C26 | O27 | 152.6° | 0.0° |
| C06 | C07 | C26 | C09 | 179.6° | 178.5° |
| C06 | C07 | C09 | C08 | 0.1° | 1.0° |
| C06 | C07 | C09 | N10 | 179.7° | 178.7° |
| C06 | C07 | C26 | H12 | 31.7° | 120.0° |
| C06 | C07 | C26 | H13 | 86.5° | 120.0° |
| C05 | C04 | C08 | H17 | 180.0° | 179.9° |
| C05 | C04 | C08 | C09 | 0.4° | 0.5° |
| C05 | C04 | C08 | C18 | 179.6° | 180.0° |
| C04 | C05 | C06 | H18 | 179.7° | 180.0° |
| N23 | C24 | C25 | H10 | 120.3° | 118.8° |
| N23 | C24 | C25 | H11 | 120.3° | 118.8° |
| C24 | N23 | C22 | H23 | 119.4° | 122.2° |
| N23 | C24 | C25 | C21 | 8.2° | 36.9° |
| C24 | N23 | C22 | C21 | 31.4° | 1.0° |
| C24 | N23 | C22 | H8 | 150.9° | 120.5° |
| C24 | N23 | C22 | H9 | 88.1° | 118.5° |
| N23 | C24 | H10 | H11 | 119.2° | 122.3° |
| N23 | C24 | C25 | H21 | 110.8° | 155.2° |
| N23 | C24 | C25 | H22 | 127.2° | 81.0° |
| C25 | C24 | N23 | C22 | 14.0° | 24.1° |
| C24 | C25 | C21 | H21 | 119.0° | 118.1° |
| C24 | C25 | C21 | H22 | 119.0° | 118.1° |
| C24 | C25 | C21 | C22 | 25.6° | 35.6° |
| C24 | C25 | C21 | C20 | 144.8° | 154.1° |
| C24 | C25 | C21 | H7 | 93.0° | 82.9° |
| C25 | C24 | H10 | H11 | 119.2° | 122.4° |
| C24 | C25 | H21 | H22 | 122.9° | 123.9° |
| C25 | C24 | N23 | H23 | 105.5° | 146.4° |
| O27 | C26 | C07 | H12 | 120.9° | 120.0° |
| O27 | C26 | C07 | H13 | 120.9° | 120.0° |
| O27 | C26 | C07 | C09 | 27.8° | 178.5° |
| O27 | C26 | H12 | H13 | 117.1° | 120.0° |
| C26 | C07 | C09 | C08 | 179.7° | 179.4° |
| C26 | C07 | C09 | N10 | 0.7° | 0.3° |
| C07 | C26 | H12 | H13 | 117.1° | 120.0° |
| C26 | C07 | C06 | H18 | 0.0° | 1.0° |
| C07 | C26 | O27 | H25 | 180.0° | 180.0° |
| N23 | C22 | C21 | C25 | 35.3° | 22.2° |
| N23 | C22 | C21 | H8 | 119.5° | 119.4° |
| N23 | C22 | C21 | H9 | 119.5° | 119.5° |
| N23 | C22 | C21 | C20 | 148.8° | 140.7° |
| N23 | C22 | C21 | H7 | 82.9° | 96.3° |
| N23 | C22 | H8 | H9 | 121.3° | 121.1° |
| C22 | N23 | C24 | H10 | 106.3° | 94.7° |
| C22 | N23 | C24 | H11 | 134.2° | 142.9° |
| C07 | C09 | C08 | C04 | 0.3° | 0.0° |
| C07 | C09 | C08 | N10 | 179.7° | 179.7° |
| C07 | C09 | C08 | C18 | 179.6° | 179.5° |
| C07 | C09 | N10 | C13 | 179.4° | 179.8° |
| C09 | C07 | C26 | H12 | 148.8° | 61.6° |
| C09 | C07 | C26 | H13 | 93.1° | 58.5° |
| C09 | C07 | C06 | H18 | 179.6° | 179.5° |
| C04 | C08 | C09 | C18 | 179.3° | 179.5° |
| C04 | C08 | C09 | N10 | 179.4° | 179.8° |
| C04 | C08 | C18 | S19 | 0.1° | 0.0° |
| C04 | C08 | C18 | C12 | 178.5° | 179.9° |
| C25 | C21 | C22 | C20 | 113.4° | 118.4° |
| C25 | C21 | C22 | H7 | 118.3° | 118.5° |
| C25 | C21 | C20 | H7 | 121.6° | 123.1° |
| C25 | C21 | C20 | S19 | 50.1° | 177.4° |
| C25 | C21 | C20 | H5 | 170.5° | 62.6° |
| C25 | C21 | C20 | H6 | 70.3° | 57.4° |
| C25 | C21 | C22 | H8 | 154.8° | 97.2° |
| C25 | C21 | C22 | H9 | 84.2° | 141.8° |
| C21 | C25 | C24 | H10 | 128.5° | 81.8° |
| C21 | C25 | C24 | H11 | 112.1° | 155.8° |
| C21 | C25 | H21 | H22 | 122.9° | 123.8° |
| C22 | C21 | C20 | H7 | 128.1° | 123.1° |
| C22 | C21 | C20 | S19 | 160.4° | 68.8° |
| C22 | C21 | C20 | H5 | 79.2° | 51.2° |
| C22 | C21 | C20 | H6 | 40.0° | 171.2° |
| C21 | C22 | H8 | H9 | 121.3° | 121.1° |
| C22 | C21 | C25 | H21 | 93.4° | 153.7° |
| C22 | C21 | C25 | H22 | 144.6° | 82.5° |
| C21 | C22 | N23 | H23 | 88.0° | 123.2° |
| C08 | C09 | N10 | C13 | 0.2° | 0.5° |
| C09 | C08 | C18 | S19 | 179.3° | 179.4° |
| C09 | C08 | C18 | C12 | 0.7° | 0.4° |
| C09 | C08 | C04 | H17 | 179.6° | 179.5° |
| N10 | C09 | C08 | C18 | 0.1° | 0.7° |
| C09 | N10 | C13 | C12 | 0.3° | 0.0° |
| C09 | N10 | C13 | C14 | 179.8° | 179.8° |
| C21 | C20 | S19 | C18 | 69.0° | 180.0° |
| C21 | C20 | S19 | H5 | 120.4° | 120.0° |
| C21 | C20 | S19 | H6 | 120.4° | 120.0° |
| C21 | C20 | H5 | H6 | 118.7° | 120.0° |
| C20 | C21 | C22 | H8 | 91.7° | 21.2° |
| C20 | C21 | C22 | H9 | 29.2° | 99.8° |
| C20 | C21 | C25 | H21 | 25.8° | 87.8° |
| C20 | C21 | C25 | H22 | 96.2° | 36.0° |
| C08 | C18 | S19 | C12 | 178.9° | 179.9° |
| C08 | C18 | S19 | C20 | 111.7° | 90.0° |
| C08 | C18 | C12 | C13 | 1.1° | 0.1° |
| C08 | C18 | C12 | C11 | 179.8° | 179.9° |
| C18 | C08 | C04 | H17 | 0.4° | 0.0° |
| N10 | C13 | C12 | C18 | 0.9° | 0.3° |
| N10 | C13 | C12 | C14 | 179.6° | 179.7° |
| N10 | C13 | C12 | C11 | 179.8° | 179.7° |
| N10 | C13 | C14 | C15 | 179.9° | 179.7° |
| N10 | C13 | C14 | H20 | 0.1° | 0.3° |
| S19 | C18 | C12 | C13 | 179.8° | 180.0° |
| S19 | C18 | C12 | C11 | 1.6° | 0.0° |
| C18 | S19 | C20 | H5 | 51.4° | 60.0° |
| C18 | S19 | C20 | H6 | 170.6° | 60.0° |
| C12 | C18 | S19 | C20 | 67.2° | 90.1° |
| C18 | C12 | C13 | C11 | 178.9° | 180.0° |
| C18 | C12 | C13 | C14 | 179.6° | 179.9° |
| C18 | C12 | C11 | C16 | 179.3° | 179.9° |
| C18 | C12 | C11 | H19 | 0.7° | 0.0° |
| S19 | C20 | H5 | H6 | 118.7° | 120.0° |
| S19 | C20 | C21 | H7 | 71.5° | 54.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.1° |
| C13 | C12 | C11 | H19 | 179.3° | 180.0° |
| C12 | C13 | C14 | H20 | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H1 | 179.9° | 179.9° |
| C12 | C11 | C16 | H19 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | O02 | 179.9° | 179.9° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | O02 | 179.7° | 179.9° |
| C11 | C16 | C15 | O02 | 179.8° | 180.0° |
| C11 | C16 | O02 | C17 | 10.5° | 180.0° |
| C11 | C16 | C15 | H1 | 179.9° | 179.9° |
| C15 | C16 | O02 | C17 | 169.7° | 0.0° |
| C15 | C16 | C11 | H19 | 179.8° | 180.0° |
| C16 | C15 | C14 | H20 | 179.9° | 180.0° |
| O02 | C16 | C15 | H1 | 0.3° | 0.0° |
| C16 | O02 | C17 | H2 | 180.0° | 60.0° |
| C16 | O02 | C17 | H3 | 60.0° | 60.0° |
| C16 | O02 | C17 | H4 | 60.0° | 180.0° |
| O02 | C16 | C11 | H19 | 0.1° | 0.0° |
| O02 | C17 | H2 | H3 | 120.0° | 120.0° |
| O02 | C17 | H2 | H4 | 120.0° | 120.0° |
| O02 | C17 | H3 | H4 | 120.0° | 120.1° |
| H1 | C15 | C14 | H20 | 0.1° | 0.1° |
| H2 | C17 | H3 | H4 | 120.0° | 119.9° |
| H5 | C20 | C21 | H7 | 48.9° | 174.3° |
| H6 | C20 | C21 | H7 | 168.1° | 65.7° |
| H7 | C21 | C22 | H8 | 36.6° | 144.3° |
| H7 | C21 | C22 | H9 | 157.5° | 23.3° |
| H7 | C21 | C25 | H21 | 148.0° | 35.2° |
| H7 | C21 | C25 | H22 | 26.0° | 159.1° |
| H8 | C22 | N23 | H23 | 31.5° | 117.3° |
| H9 | C22 | N23 | H23 | 152.4° | 3.7° |
| H10 | C24 | C25 | H21 | 9.5° | 36.4° |
| H10 | C24 | C25 | H22 | 112.5° | 160.2° |
| H10 | C24 | N23 | H23 | 134.3° | 27.6° |
| H11 | C24 | C25 | H21 | 128.9° | 86.0° |
| H11 | C24 | C25 | H22 | 6.9° | 37.8° |
| H11 | C24 | N23 | H23 | 14.8° | 94.8° |
| H12 | C26 | O27 | H25 | 59.1° | 60.0° |
| H13 | C26 | O27 | H25 | 59.1° | 60.0° |
| H14 | C01 | H15 | H16 | 120.0° | 120.0° |
