H96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O03 | sing | 1.43Å | 1.46Å | |
| O03 | C05 | sing | 1.36Å | 1.42Å | |
| N23 | C24 | sing | 1.49Å | 1.52Å | |
| N23 | C22 | sing | 1.48Å | 1.50Å | |
| C06 | C05 | sing | 1.40Å | 1.48Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.41Å | Aromatic |
| C26 | O27 | sing | 1.43Å | 1.43Å | |
| C26 | C07 | sing | 1.51Å | 1.60Å | |
| C05 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.41Å | 1.60Å | Aromatic |
| C24 | C25 | sing | 1.55Å | 1.54Å | |
| C22 | C21 | sing | 1.54Å | 1.56Å | |
| C04 | C08 | sing | 1.41Å | 1.52Å | Aromatic |
| C09 | C08 | doub | 1.42Å | 1.43Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.41Å | Aromatic |
| C25 | C21 | sing | 1.55Å | 1.55Å | |
| C08 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| N10 | C13 | doub | 1.33Å | 1.42Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.87Å | |
| C18 | C12 | doub | 1.41Å | 1.46Å | Aromatic |
| C20 | S19 | sing | 1.81Å | 1.95Å | |
| C13 | C12 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.56Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.55Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
| C16 | O02 | sing | 1.36Å | 1.41Å | |
| O02 | C17 | sing | 1.43Å | 1.45Å | |
| 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 | 121.2° | 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 | 120.2° | 119.6° |
| O03 | C05 | C04 | 123.3° | 119.7° |
| C24 | N23 | C22 | 105.6° | 105.8° |
| N23 | C24 | C25 | 107.6° | 103.2° |
| N23 | C24 | H10 | 109.9° | 110.7° |
| N23 | C24 | H11 | 110.0° | 110.8° |
| C24 | N23 | H23 | 110.4° | 111.0° |
| N23 | C22 | C21 | 110.3° | 107.1° |
| N23 | C22 | H8 | 109.3° | 110.0° |
| N23 | C22 | H9 | 109.2° | 110.1° |
| C22 | N23 | H23 | 110.4° | 111.0° |
| C05 | C06 | C07 | 124.1° | 121.1° |
| C06 | C05 | C04 | 116.5° | 120.7° |
| C05 | C06 | H18 | 118.0° | 119.4° |
| C06 | C07 | C26 | 120.9° | 120.1° |
| C06 | C07 | C09 | 119.5° | 119.9° |
| C07 | C06 | H18 | 118.0° | 119.5° |
| O27 | C26 | C07 | 114.4° | 109.5° |
| O27 | C26 | H12 | 108.2° | 109.5° |
| O27 | C26 | H13 | 108.2° | 109.4° |
| C26 | O27 | H25 | 109.5° | 114.0° |
| C26 | C07 | C09 | 119.6° | 120.0° |
| C07 | C26 | H12 | 108.2° | 109.5° |
| C07 | C26 | H13 | 108.2° | 109.5° |
| C05 | C04 | C08 | 123.8° | 119.7° |
| C05 | C04 | H17 | 118.1° | 120.2° |
| C07 | C09 | C08 | 115.1° | 118.9° |
| C07 | C09 | N10 | 125.6° | 120.3° |
| C24 | C25 | C21 | 105.3° | 102.9° |
| C25 | C24 | H10 | 110.0° | 110.7° |
| C25 | C24 | H11 | 109.9° | 110.7° |
| C24 | C25 | H21 | 110.5° | 110.8° |
| C24 | C25 | H22 | 110.5° | 110.7° |
| C22 | C21 | C25 | 101.8° | 105.2° |
| C22 | C21 | C20 | 112.7° | 110.3° |
| C22 | C21 | H7 | 109.8° | 110.3° |
| C21 | C22 | H8 | 109.2° | 109.9° |
| C21 | C22 | H9 | 109.3° | 109.9° |
| C04 | C08 | C09 | 121.1° | 119.7° |
| C04 | C08 | C18 | 123.4° | 120.9° |
| C08 | C04 | H17 | 118.1° | 120.1° |
| C08 | C09 | N10 | 119.4° | 120.7° |
| C09 | C08 | C18 | 115.5° | 119.4° |
| C09 | N10 | C13 | 124.3° | 121.9° |
| C25 | C21 | C20 | 112.1° | 110.3° |
| C25 | C21 | H7 | 110.0° | 110.3° |
| C21 | C25 | H21 | 110.5° | 110.7° |
| C21 | C25 | H22 | 110.5° | 110.8° |
| C08 | C18 | S19 | 117.6° | 121.1° |
| C08 | C18 | C12 | 126.1° | 117.8° |
| C21 | C20 | S19 | 118.2° | 109.4° |
| C21 | C20 | H5 | 107.3° | 109.5° |
| C21 | C20 | H6 | 107.2° | 109.5° |
| C20 | C21 | H7 | 110.2° | 110.3° |
| N10 | C13 | C12 | 120.7° | 120.7° |
| N10 | C13 | C14 | 124.6° | 120.3° |
| S19 | C18 | C12 | 116.3° | 121.1° |
| C18 | S19 | C20 | 113.9° | 100.0° |
| C18 | C12 | C13 | 114.0° | 119.4° |
| C18 | C12 | C11 | 127.9° | 120.9° |
| S19 | C20 | H5 | 107.2° | 109.4° |
| S19 | C20 | H6 | 107.2° | 109.5° |
| C12 | C13 | C14 | 114.7° | 118.9° |
| C13 | C12 | C11 | 118.0° | 119.7° |
| C13 | C14 | C15 | 124.3° | 119.9° |
| C13 | C14 | H20 | 117.9° | 120.0° |
| C12 | C11 | C16 | 125.4° | 119.6° |
| C12 | C11 | H19 | 117.3° | 120.2° |
| C14 | C15 | C16 | 120.5° | 121.1° |
| C14 | C15 | H1 | 119.8° | 119.5° |
| C15 | C14 | H20 | 117.9° | 120.0° |
| C11 | C16 | C15 | 117.1° | 120.7° |
| C11 | C16 | O02 | 122.4° | 119.6° |
| C16 | C11 | H19 | 117.3° | 120.2° |
| C15 | C16 | O02 | 120.6° | 119.7° |
| C16 | C15 | H1 | 119.7° | 119.4° |
| C16 | O02 | C17 | 121.0° | 116.9° |
| O02 | C17 | H2 | 109.5° | 109.5° |
| O02 | C17 | H3 | 109.5° | 109.5° |
| O02 | C17 | H4 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H2 | C17 | H4 | 109.4° | 109.4° |
| H3 | C17 | H4 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.9° |
| H10 | C24 | H11 | 109.5° | 110.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C01 | H15 | 109.4° | 109.4° |
| H14 | C01 | H16 | 109.5° | 109.4° |
| H15 | C01 | H16 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O03 | C05 | C06 | 13.0° | 0.0° |
| C01 | O03 | C05 | C04 | 166.6° | 180.0° |
| O03 | C01 | H14 | H15 | 120.0° | 120.0° |
| O03 | C01 | H14 | H16 | 120.0° | 120.1° |
| O03 | C01 | H15 | H16 | 120.0° | 120.1° |
| O03 | C05 | C06 | C04 | 179.7° | 180.0° |
| O03 | C05 | C06 | C07 | 179.9° | 179.0° |
| O03 | C05 | C04 | C08 | 179.8° | 180.0° |
| C05 | O03 | C01 | H14 | 180.0° | 180.0° |
| C05 | O03 | C01 | H15 | 60.0° | 60.1° |
| C05 | O03 | C01 | H16 | 60.0° | 60.0° |
| O03 | C05 | C04 | H17 | 0.2° | 0.0° |
| O03 | C05 | C06 | H18 | 0.1° | 0.0° |
| C24 | N23 | C22 | H23 | 119.4° | 120.5° |
| N23 | C24 | C25 | H10 | 119.7° | 118.5° |
| N23 | C24 | C25 | H11 | 119.7° | 118.6° |
| C24 | N23 | C22 | C21 | 5.5° | 25.3° |
| N23 | C24 | C25 | C21 | 28.6° | 37.4° |
| C24 | N23 | C22 | H8 | 114.6° | 94.0° |
| C24 | N23 | C22 | H9 | 125.6° | 144.8° |
| N23 | C24 | H10 | H11 | 120.9° | 123.2° |
| N23 | C24 | C25 | H21 | 147.9° | 80.9° |
| N23 | C24 | C25 | H22 | 90.7° | 155.8° |
| C22 | N23 | C24 | C25 | 14.2° | 39.2° |
| N23 | C22 | C21 | H8 | 120.1° | 119.4° |
| N23 | C22 | C21 | H9 | 120.1° | 119.6° |
| N23 | C22 | C21 | C25 | 22.4° | 1.3° |
| N23 | C22 | C21 | C20 | 142.7° | 117.7° |
| N23 | C22 | C21 | H7 | 94.1° | 120.2° |
| N23 | C22 | H8 | H9 | 119.6° | 121.4° |
| C22 | N23 | C24 | H10 | 105.5° | 157.7° |
| C22 | N23 | C24 | H11 | 133.9° | 79.3° |
| C05 | C06 | C07 | H18 | 180.0° | 179.0° |
| C05 | C06 | C07 | C26 | 179.2° | 180.0° |
| C05 | C06 | C07 | C09 | 0.0° | 1.5° |
| C06 | C05 | C04 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H17 | 179.9° | 180.0° |
| C06 | C07 | C26 | O27 | 142.9° | 0.0° |
| C06 | C07 | C26 | C09 | 179.2° | 178.5° |
| C07 | C06 | C05 | C04 | 0.2° | 1.0° |
| C06 | C07 | C09 | C08 | 0.2° | 0.9° |
| C06 | C07 | C09 | N10 | 179.4° | 178.8° |
| C06 | C07 | C26 | H12 | 22.1° | 120.0° |
| C06 | C07 | C26 | H13 | 96.4° | 120.0° |
| O27 | C26 | C07 | H12 | 120.7° | 120.0° |
| O27 | C26 | C07 | H13 | 120.7° | 119.9° |
| O27 | C26 | C07 | C09 | 37.9° | 178.5° |
| O27 | C26 | H12 | H13 | 117.7° | 119.9° |
| C26 | C07 | C09 | C08 | 179.4° | 179.4° |
| C26 | C07 | C09 | N10 | 1.4° | 0.3° |
| C07 | C26 | H12 | H13 | 117.7° | 120.1° |
| C26 | C07 | C06 | H18 | 0.9° | 1.0° |
| C07 | C26 | O27 | H25 | 180.0° | 180.0° |
| C05 | C04 | C08 | H17 | 180.0° | 180.0° |
| C05 | C04 | C08 | C09 | 0.1° | 0.5° |
| C05 | C04 | C08 | C18 | 179.2° | 180.0° |
| C04 | C05 | C06 | H18 | 179.8° | 180.0° |
| C07 | C09 | C08 | C04 | 0.3° | 0.1° |
| C07 | C09 | C08 | N10 | 179.3° | 179.7° |
| C07 | C09 | C08 | C18 | 179.1° | 179.5° |
| C07 | C09 | N10 | C13 | 179.5° | 179.8° |
| C09 | C07 | C26 | H12 | 158.7° | 61.5° |
| C09 | C07 | C26 | H13 | 82.8° | 58.5° |
| C09 | C07 | C06 | H18 | 180.0° | 179.5° |
| C24 | C25 | C21 | C22 | 30.2° | 21.9° |
| C24 | C25 | C21 | H21 | 119.3° | 118.4° |
| C24 | C25 | C21 | H22 | 119.3° | 118.3° |
| C24 | C25 | C21 | C20 | 150.8° | 140.9° |
| C24 | C25 | C21 | H7 | 86.2° | 97.0° |
| C25 | C24 | H10 | H11 | 120.9° | 123.0° |
| C24 | C25 | H21 | H22 | 121.9° | 123.3° |
| C25 | C24 | N23 | H23 | 105.2° | 81.3° |
| C22 | C21 | C25 | C20 | 120.6° | 119.0° |
| C22 | C21 | C25 | H7 | 116.4° | 119.0° |
| C22 | C21 | C20 | H7 | 123.0° | 122.2° |
| C22 | C21 | C20 | S19 | 74.7° | 67.8° |
| C22 | C21 | C20 | H5 | 46.5° | 172.2° |
| C22 | C21 | C20 | H6 | 164.0° | 52.2° |
| C21 | C22 | H8 | H9 | 119.6° | 121.0° |
| C22 | C21 | C25 | H21 | 149.5° | 96.4° |
| C22 | C21 | C25 | H22 | 89.2° | 140.3° |
| C21 | C22 | N23 | H23 | 124.9° | 95.2° |
| C04 | C08 | C09 | C18 | 179.3° | 179.5° |
| C04 | C08 | C09 | N10 | 179.6° | 179.8° |
| C04 | C08 | C18 | S19 | 0.1° | 0.0° |
| C04 | C08 | C18 | C12 | 179.6° | 180.0° |
| C08 | C09 | N10 | C13 | 0.3° | 0.5° |
| C09 | C08 | C18 | S19 | 179.3° | 179.4° |
| C09 | C08 | C18 | C12 | 0.3° | 0.5° |
| C09 | C08 | C04 | H17 | 179.9° | 179.4° |
| N10 | C09 | C08 | C18 | 0.2° | 0.8° |
| C09 | N10 | C13 | C12 | 0.8° | 0.1° |
| C09 | N10 | C13 | C14 | 179.6° | 179.7° |
| C25 | C21 | C20 | H7 | 122.9° | 122.0° |
| C25 | C21 | C20 | S19 | 39.4° | 176.4° |
| C25 | C21 | C20 | H5 | 160.6° | 56.4° |
| C25 | C21 | C20 | H6 | 81.9° | 63.6° |
| C25 | C21 | C22 | H8 | 97.7° | 118.1° |
| C25 | C21 | C22 | H9 | 142.5° | 120.8° |
| C21 | C25 | C24 | H10 | 91.1° | 155.9° |
| C21 | C25 | C24 | H11 | 148.3° | 81.2° |
| C21 | C25 | H21 | H22 | 122.0° | 123.3° |
| C08 | C18 | S19 | C12 | 179.6° | 180.0° |
| C08 | C18 | S19 | C20 | 115.9° | 90.0° |
| C08 | C18 | C12 | C13 | 0.2° | 0.0° |
| C08 | C18 | C12 | C11 | 179.1° | 179.9° |
| C18 | C08 | C04 | H17 | 0.8° | 0.0° |
| C21 | C20 | S19 | C18 | 108.7° | 180.0° |
| C21 | C20 | S19 | H5 | 121.3° | 120.0° |
| C21 | C20 | S19 | H6 | 121.2° | 120.0° |
| C21 | C20 | H5 | H6 | 116.0° | 120.0° |
| C20 | C21 | C22 | H8 | 22.6° | 123.0° |
| C20 | C21 | C22 | H9 | 97.2° | 1.9° |
| C20 | C21 | C25 | H21 | 89.9° | 22.6° |
| C20 | C21 | C25 | H22 | 31.5° | 100.7° |
| N10 | C13 | C12 | C18 | 0.7° | 0.3° |
| N10 | C13 | C12 | C14 | 179.6° | 179.6° |
| N10 | C13 | C12 | C11 | 179.7° | 179.6° |
| N10 | C13 | C14 | C15 | 179.7° | 179.7° |
| N10 | C13 | C14 | H20 | 0.3° | 0.4° |
| S19 | C18 | C12 | C13 | 179.7° | 180.0° |
| S19 | C18 | C12 | C11 | 1.3° | 0.0° |
| C18 | S19 | C20 | H5 | 12.6° | 60.0° |
| C18 | S19 | C20 | H6 | 130.0° | 60.0° |
| C12 | C18 | S19 | C20 | 63.7° | 90.0° |
| C18 | C12 | C13 | C11 | 179.1° | 179.9° |
| C18 | C12 | C13 | C14 | 179.7° | 180.0° |
| C18 | C12 | C11 | C16 | 180.0° | 179.9° |
| C18 | C12 | C11 | H19 | 0.0° | 0.0° |
| S19 | C20 | H5 | H6 | 116.0° | 120.0° |
| S19 | C20 | C21 | H7 | 162.3° | 54.3° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C13 | C12 | C11 | C16 | 1.1° | 0.1° |
| C13 | C12 | C11 | H19 | 178.9° | 180.0° |
| C12 | C13 | C14 | H20 | 179.9° | 179.9° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H1 | 179.9° | 179.9° |
| C12 | C11 | C16 | H19 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.8° | 0.1° |
| C12 | C11 | C16 | O02 | 179.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | O02 | 179.6° | 180.0° |
| C11 | C16 | C15 | O02 | 179.9° | 180.0° |
| C11 | C16 | O02 | C17 | 11.5° | 180.0° |
| C11 | C16 | C15 | H1 | 179.8° | 180.0° |
| C15 | C16 | O02 | C17 | 168.4° | 0.0° |
| C15 | C16 | C11 | H19 | 179.1° | 180.0° |
| C16 | C15 | C14 | H20 | 179.9° | 179.9° |
| O02 | C16 | C15 | H1 | 0.4° | 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 | 1.0° | 0.0° |
| O02 | C17 | H2 | H3 | 120.0° | 120.0° |
| O02 | C17 | H2 | H4 | 120.0° | 120.0° |
| O02 | C17 | H3 | H4 | 120.0° | 120.0° |
| H1 | C15 | C14 | H20 | 0.1° | 0.1° |
| H2 | C17 | H3 | H4 | 120.0° | 120.0° |
| H5 | C20 | C21 | H7 | 76.5° | 65.6° |
| H6 | C20 | C21 | H7 | 41.0° | 174.3° |
| H7 | C21 | C22 | H8 | 145.8° | 0.8° |
| H7 | C21 | C22 | H9 | 26.0° | 120.2° |
| H7 | C21 | C25 | H21 | 33.1° | 144.6° |
| H7 | C21 | C25 | H22 | 154.4° | 21.3° |
| H8 | C22 | N23 | H23 | 4.8° | 145.5° |
| H9 | C22 | N23 | H23 | 115.0° | 24.3° |
| H10 | C24 | C25 | H21 | 28.2° | 37.6° |
| H10 | C24 | C25 | H22 | 149.6° | 85.7° |
| H10 | C24 | N23 | H23 | 135.1° | 37.2° |
| H11 | C24 | C25 | H21 | 92.3° | 160.5° |
| H11 | C24 | C25 | H22 | 29.0° | 37.2° |
| H11 | C24 | N23 | H23 | 14.5° | 160.2° |
| H12 | C26 | O27 | H25 | 59.3° | 60.0° |
| H13 | C26 | O27 | H25 | 59.3° | 60.0° |
| H14 | C01 | H15 | H16 | 120.0° | 119.9° |
