96C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O17 | sing | 1.43Å | 1.40Å | |
| O17 | C16 | sing | 1.36Å | 1.41Å | |
| C21 | O20 | sing | 1.43Å | 1.40Å | |
| O20 | C19 | sing | 1.36Å | 1.39Å | |
| C16 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.39Å | |
| C22 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| O23 | C24 | sing | 1.43Å | 1.39Å | |
| C14 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.40Å | |
| N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C08 | sing | 1.42Å | 1.41Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| N10 | C09 | sing | 1.35Å | 1.32Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.39Å | |
| C05 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | O03 | sing | 1.36Å | 1.40Å | |
| C04 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.43Å | 1.39Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O17 | C16 | 120.3° | 117.0° |
| O17 | C18 | H13 | 109.5° | 109.5° |
| O17 | C18 | H14 | 109.4° | 109.5° |
| O17 | C18 | H15 | 109.5° | 109.4° |
| O17 | C16 | C19 | 117.1° | 119.9° |
| O17 | C16 | C15 | 123.4° | 120.0° |
| C21 | O20 | C19 | 115.1° | 117.0° |
| O20 | C21 | H16 | 109.5° | 109.4° |
| O20 | C21 | H17 | 109.4° | 109.5° |
| O20 | C21 | H18 | 109.5° | 109.5° |
| O20 | C19 | C16 | 119.8° | 120.0° |
| O20 | C19 | C22 | 119.8° | 119.9° |
| C19 | C16 | C15 | 119.5° | 120.1° |
| C16 | C19 | C22 | 120.3° | 120.1° |
| C16 | C15 | C14 | 120.5° | 120.0° |
| C16 | C15 | H12 | 119.7° | 120.0° |
| C19 | C22 | O23 | 120.6° | 120.0° |
| C19 | C22 | C25 | 119.9° | 120.0° |
| C15 | C14 | C25 | 118.9° | 119.9° |
| C15 | C14 | C13 | 120.7° | 120.1° |
| C14 | C15 | H12 | 119.8° | 120.0° |
| O23 | C22 | C25 | 119.5° | 120.0° |
| C22 | O23 | C24 | 116.9° | 117.0° |
| C22 | C25 | C14 | 120.8° | 120.0° |
| C22 | C25 | H22 | 119.6° | 119.9° |
| O23 | C24 | H19 | 109.5° | 109.5° |
| O23 | C24 | H20 | 109.5° | 109.5° |
| O23 | C24 | H21 | 109.5° | 109.5° |
| C25 | C14 | C13 | 120.3° | 120.1° |
| C14 | C25 | H22 | 119.6° | 120.0° |
| C14 | C13 | N12 | 123.0° | 126.1° |
| C14 | C13 | C08 | 129.5° | 126.1° |
| C13 | N12 | N10 | 109.2° | 108.4° |
| N12 | C13 | C08 | 107.5° | 107.8° |
| N12 | N10 | C11 | 124.0° | 125.8° |
| N12 | N10 | C09 | 109.5° | 108.4° |
| C13 | C08 | C09 | 106.1° | 107.5° |
| C13 | C08 | C07 | 127.2° | 126.2° |
| C11 | N10 | C09 | 126.5° | 125.8° |
| N10 | C11 | H9 | 109.5° | 109.5° |
| N10 | C11 | H10 | 109.5° | 109.5° |
| N10 | C11 | H11 | 109.5° | 109.5° |
| N10 | C09 | C08 | 107.7° | 107.8° |
| N10 | C09 | H8 | 126.2° | 126.1° |
| C05 | C06 | C07 | 121.1° | 119.9° |
| C06 | C05 | C04 | 120.9° | 120.1° |
| C06 | C05 | H6 | 119.6° | 120.0° |
| C05 | C06 | H7 | 119.5° | 120.0° |
| C06 | C07 | C08 | 119.4° | 120.0° |
| C06 | C07 | C26 | 118.7° | 119.9° |
| C07 | C06 | H7 | 119.4° | 120.0° |
| C09 | C08 | C07 | 126.7° | 126.3° |
| C08 | C09 | H8 | 126.2° | 126.1° |
| C08 | C07 | C26 | 121.9° | 120.1° |
| C05 | C04 | O03 | 113.6° | 119.9° |
| C05 | C04 | C27 | 119.3° | 120.1° |
| C04 | C05 | H6 | 119.6° | 119.9° |
| C07 | C26 | C27 | 120.4° | 119.9° |
| C07 | C26 | H23 | 119.8° | 120.0° |
| O03 | C04 | C27 | 127.0° | 119.9° |
| C04 | O03 | C02 | 119.1° | 117.0° |
| C04 | C27 | C26 | 119.6° | 120.1° |
| C04 | C27 | H24 | 120.2° | 120.0° |
| C27 | C26 | H23 | 119.7° | 120.0° |
| C26 | C27 | H24 | 120.2° | 119.9° |
| O03 | C02 | C01 | 107.1° | 109.5° |
| O03 | C02 | H4 | 110.1° | 109.5° |
| O03 | C02 | H5 | 110.0° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 110.1° | 109.4° |
| C01 | C02 | H5 | 110.1° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H16 | C21 | H17 | 109.4° | 109.5° |
| H16 | C21 | H18 | 109.5° | 109.4° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.4° |
| H19 | C24 | H21 | 109.4° | 109.4° |
| H20 | C24 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O17 | C16 | C19 | 144.6° | 180.0° |
| C18 | O17 | C16 | C15 | 35.9° | 0.0° |
| O17 | C18 | H13 | H14 | 120.0° | 120.0° |
| O17 | C18 | H13 | H15 | 120.0° | 120.0° |
| O17 | C18 | H14 | H15 | 119.9° | 120.0° |
| O17 | C16 | C19 | O20 | 0.2° | 0.0° |
| O17 | C16 | C19 | C15 | 179.5° | 180.0° |
| O17 | C16 | C19 | C22 | 179.5° | 180.0° |
| O17 | C16 | C15 | C14 | 179.5° | 180.0° |
| O17 | C16 | C15 | H12 | 0.5° | 0.0° |
| C16 | O17 | C18 | H13 | 180.0° | 60.0° |
| C16 | O17 | C18 | H14 | 60.0° | 60.0° |
| C16 | O17 | C18 | H15 | 60.0° | 180.0° |
| C21 | O20 | C19 | C16 | 79.7° | 90.0° |
| C21 | O20 | C19 | C22 | 100.6° | 90.0° |
| O20 | C21 | H16 | H17 | 120.0° | 120.0° |
| O20 | C21 | H16 | H18 | 120.0° | 120.0° |
| O20 | C21 | H17 | H18 | 120.0° | 120.0° |
| O20 | C19 | C16 | C22 | 179.7° | 180.0° |
| O20 | C19 | C16 | C15 | 179.7° | 180.0° |
| O20 | C19 | C22 | O23 | 1.5° | 0.0° |
| O20 | C19 | C22 | C25 | 179.4° | 180.0° |
| C19 | O20 | C21 | H16 | 180.0° | 60.0° |
| C19 | O20 | C21 | H17 | 60.0° | 180.0° |
| C19 | O20 | C21 | H18 | 60.0° | 59.9° |
| C19 | C16 | C15 | C14 | 0.1° | 0.1° |
| C16 | C19 | C22 | O23 | 178.8° | 180.0° |
| C16 | C19 | C22 | C25 | 0.3° | 0.0° |
| C19 | C16 | C15 | H12 | 180.0° | 180.0° |
| C15 | C16 | C19 | C22 | 0.0° | 0.0° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | C25 | 0.3° | 0.1° |
| C16 | C15 | C14 | C13 | 179.3° | 179.7° |
| C19 | C22 | O23 | C25 | 179.1° | 180.0° |
| C19 | C22 | O23 | C24 | 92.1° | 180.0° |
| C19 | C22 | C25 | C14 | 0.6° | 0.1° |
| C19 | C22 | C25 | H22 | 179.4° | 179.7° |
| C15 | C14 | C25 | C22 | 0.6° | 0.1° |
| C15 | C14 | C25 | C13 | 179.0° | 179.8° |
| C15 | C14 | C13 | N12 | 44.8° | 145.2° |
| C15 | C14 | C13 | C08 | 136.4° | 35.2° |
| C15 | C14 | C25 | H22 | 179.4° | 179.7° |
| O23 | C22 | C25 | C14 | 178.5° | 179.9° |
| C22 | O23 | C24 | H19 | 180.0° | 60.0° |
| C22 | O23 | C24 | H20 | 60.0° | 60.0° |
| C22 | O23 | C24 | H21 | 60.0° | 180.0° |
| O23 | C22 | C25 | H22 | 1.5° | 0.3° |
| C25 | C22 | O23 | C24 | 88.8° | 0.0° |
| C22 | C25 | C14 | H22 | 180.0° | 179.6° |
| C22 | C25 | C14 | C13 | 179.6° | 179.7° |
| O23 | C24 | H19 | H20 | 120.0° | 120.0° |
| O23 | C24 | H19 | H21 | 120.0° | 120.0° |
| O23 | C24 | H20 | H21 | 120.0° | 120.1° |
| C25 | C14 | C13 | N12 | 134.1° | 34.9° |
| C25 | C14 | C13 | C08 | 44.7° | 144.6° |
| C25 | C14 | C15 | H12 | 179.7° | 180.0° |
| C14 | C13 | N12 | C08 | 179.0° | 179.6° |
| C14 | C13 | N12 | N10 | 179.0° | 180.0° |
| C14 | C13 | C08 | C09 | 178.9° | 180.0° |
| C14 | C13 | C08 | C07 | 0.3° | 0.2° |
| C13 | C14 | C15 | H12 | 0.7° | 0.2° |
| C13 | C14 | C25 | H22 | 0.5° | 0.1° |
| C13 | N12 | N10 | C11 | 179.9° | 179.7° |
| C13 | N12 | N10 | C09 | 0.0° | 0.3° |
| N12 | C13 | C08 | C09 | 0.0° | 0.4° |
| N12 | C13 | C08 | C07 | 179.3° | 179.8° |
| N10 | N12 | C13 | C08 | 0.0° | 0.4° |
| N12 | N10 | C11 | C09 | 179.8° | 179.9° |
| N12 | N10 | C09 | C08 | 0.0° | 0.0° |
| N12 | N10 | C09 | H8 | 180.0° | 180.0° |
| N12 | N10 | C11 | H9 | 0.0° | 90.0° |
| N12 | N10 | C11 | H10 | 120.0° | 30.1° |
| N12 | N10 | C11 | H11 | 120.0° | 150.0° |
| C13 | C08 | C09 | N10 | 0.0° | 0.2° |
| C13 | C08 | C07 | C06 | 38.9° | 129.7° |
| C13 | C08 | C09 | C07 | 179.2° | 179.8° |
| C13 | C08 | C07 | C26 | 139.5° | 50.2° |
| C13 | C08 | C09 | H8 | 180.0° | 179.8° |
| C11 | N10 | C09 | C08 | 179.9° | 179.9° |
| C11 | N10 | C09 | H8 | 0.1° | 0.1° |
| N10 | C11 | H9 | H10 | 120.0° | 120.0° |
| N10 | C11 | H9 | H11 | 120.0° | 120.0° |
| N10 | C11 | H10 | H11 | 120.0° | 120.0° |
| N10 | C09 | C08 | H8 | 180.0° | 180.0° |
| N10 | C09 | C08 | C07 | 179.2° | 180.0° |
| C09 | N10 | C11 | H9 | 179.8° | 90.0° |
| C09 | N10 | C11 | H10 | 60.2° | 150.0° |
| C09 | N10 | C11 | H11 | 59.8° | 30.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 178.5° | 179.9° |
| C06 | C05 | C04 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | C26 | 0.0° | 0.0° |
| C06 | C05 | C04 | O03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C27 | 0.4° | 0.4° |
| C06 | C07 | C08 | C09 | 142.0° | 50.0° |
| C06 | C07 | C08 | C26 | 178.5° | 179.9° |
| C07 | C06 | C05 | C04 | 0.5° | 0.1° |
| C06 | C07 | C26 | C27 | 0.5° | 0.2° |
| C07 | C06 | C05 | H6 | 179.5° | 180.0° |
| C06 | C07 | C26 | H23 | 179.5° | 180.0° |
| C09 | C08 | C07 | C26 | 39.6° | 130.0° |
| C08 | C07 | C26 | C27 | 179.0° | 179.7° |
| C08 | C07 | C06 | H7 | 1.5° | 0.1° |
| C07 | C08 | C09 | H8 | 0.8° | 0.0° |
| C08 | C07 | C26 | H23 | 1.0° | 0.1° |
| C05 | C04 | O03 | C27 | 179.4° | 179.6° |
| C05 | C04 | C27 | C26 | 0.1° | 0.6° |
| C05 | C04 | O03 | C02 | 172.1° | 0.3° |
| C04 | C05 | C06 | H7 | 179.5° | 179.9° |
| C05 | C04 | C27 | H24 | 179.9° | 179.7° |
| C07 | C26 | C27 | C04 | 0.6° | 0.5° |
| C07 | C26 | C27 | H23 | 180.0° | 179.8° |
| C26 | C07 | C06 | H7 | 180.0° | 180.0° |
| C07 | C26 | C27 | H24 | 179.4° | 179.7° |
| O03 | C04 | C27 | C26 | 179.3° | 179.8° |
| C04 | O03 | C02 | C01 | 169.8° | 180.0° |
| C04 | O03 | C02 | H4 | 50.2° | 60.0° |
| C04 | O03 | C02 | H5 | 70.6° | 60.0° |
| O03 | C04 | C05 | H6 | 0.1° | 0.1° |
| O03 | C04 | C27 | H24 | 0.7° | 0.0° |
| C04 | C27 | C26 | H24 | 180.0° | 179.7° |
| C27 | C04 | O03 | C02 | 8.4° | 180.0° |
| C27 | C04 | C05 | H6 | 179.6° | 179.7° |
| C04 | C27 | C26 | H23 | 179.4° | 179.7° |
| O03 | C02 | C01 | H4 | 119.6° | 120.0° |
| O03 | C02 | C01 | H5 | 119.6° | 120.0° |
| O03 | C02 | C01 | H1 | 180.0° | 60.0° |
| O03 | C02 | C01 | H2 | 60.0° | 60.0° |
| O03 | C02 | C01 | H3 | 60.0° | 180.0° |
| O03 | C02 | H4 | H5 | 121.1° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | H4 | H5 | 121.1° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 60.3° | 60.0° |
| H1 | C01 | C02 | H5 | 60.4° | 180.0° |
| H2 | C01 | C02 | H4 | 179.6° | 180.0° |
| H2 | C01 | C02 | H5 | 59.6° | 60.0° |
| H3 | C01 | C02 | H4 | 59.6° | 60.1° |
| H3 | C01 | C02 | H5 | 179.6° | 59.9° |
| H6 | C05 | C06 | H7 | 0.5° | 0.0° |
| H9 | C11 | H10 | H11 | 120.0° | 119.9° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
| H19 | C24 | H20 | H21 | 120.0° | 120.0° |
| H23 | C26 | C27 | H24 | 0.6° | 0.1° |
