O76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C27 | doub | 1.22Å | 1.41Å | |
| O4 | C2 | doub | 1.22Å | 1.19Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C27 | C1 | sing | 1.47Å | 1.37Å | |
| C27 | N28 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | sing | 1.48Å | 1.52Å | |
| C32 | N28 | sing | 1.46Å | 1.45Å | |
| C1 | C30 | doub | 1.38Å | 1.37Å | |
| N28 | N29 | sing | 1.40Å | 1.39Å | |
| C9 | C3 | doub | 1.39Å | 1.52Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.56Å | Aromatic |
| O16 | C14 | doub | 1.22Å | 1.18Å | |
| C3 | C5 | sing | 1.40Å | 1.52Å | Aromatic |
| C30 | N29 | sing | 1.34Å | 1.33Å | |
| C14 | C8 | sing | 1.47Å | 1.52Å | |
| C14 | N13 | sing | 1.35Å | 1.46Å | |
| C21 | C22 | doub | 1.38Å | 1.53Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| C8 | C7 | doub | 1.42Å | 1.49Å | Aromatic |
| C22 | C15 | sing | 1.39Å | 1.52Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.52Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
| C15 | N13 | sing | 1.40Å | 1.45Å | |
| C15 | C18 | doub | 1.39Å | 1.53Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.50Å | |
| C7 | C6 | sing | 1.40Å | 1.56Å | Aromatic |
| C7 | N11 | sing | 1.35Å | 1.47Å | |
| C19 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | N11 | doub | 1.30Å | 1.49Å | |
| C12 | C17 | sing | 1.48Å | 1.53Å | |
| O23 | C17 | sing | 1.35Å | 1.41Å | |
| O23 | C24 | sing | 1.45Å | 1.40Å | |
| C17 | O26 | doub | 1.21Å | 1.18Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| N29 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C27 | C1 | 126.1° | 126.7° |
| O31 | C27 | N28 | 126.7° | 126.8° |
| O4 | C2 | C1 | 122.1° | 120.0° |
| O4 | C2 | C3 | 121.7° | 120.0° |
| C10 | C9 | C3 | 117.6° | 120.3° |
| C10 | C9 | C8 | 123.0° | 120.3° |
| C9 | C10 | H1 | 109.5° | 109.4° |
| C9 | C10 | H2 | 109.5° | 109.4° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C1 | C27 | N28 | 107.3° | 106.5° |
| C27 | C1 | C2 | 127.4° | 126.8° |
| C27 | C1 | C30 | 108.4° | 106.4° |
| C27 | N28 | C32 | 126.7° | 125.7° |
| C27 | N28 | N29 | 108.6° | 108.6° |
| C1 | C2 | C3 | 116.2° | 120.0° |
| C2 | C1 | C30 | 124.2° | 126.8° |
| C2 | C3 | C9 | 119.4° | 119.9° |
| C2 | C3 | C5 | 119.3° | 119.8° |
| C32 | N28 | N29 | 124.7° | 125.8° |
| N28 | C32 | H18 | 109.5° | 109.5° |
| N28 | C32 | H19 | 109.5° | 109.4° |
| N28 | C32 | H20 | 109.5° | 109.5° |
| C1 | C30 | N29 | 107.9° | 108.5° |
| C1 | C30 | H17 | 126.0° | 125.7° |
| N28 | N29 | C30 | 107.9° | 110.0° |
| N28 | N29 | H9 | 109.9° | 125.0° |
| C3 | C9 | C8 | 119.4° | 119.3° |
| C9 | C3 | C5 | 121.3° | 120.3° |
| C9 | C8 | C14 | 121.8° | 121.8° |
| C9 | C8 | C7 | 119.5° | 120.1° |
| O16 | C14 | C8 | 122.5° | 121.3° |
| O16 | C14 | N13 | 117.3° | 121.3° |
| C3 | C5 | C6 | 119.3° | 120.8° |
| C3 | C5 | H10 | 120.4° | 119.6° |
| N29 | C30 | H17 | 126.0° | 125.7° |
| C30 | N29 | H9 | 109.9° | 125.0° |
| C8 | C14 | N13 | 120.2° | 117.4° |
| C14 | C8 | C7 | 118.7° | 118.2° |
| C14 | N13 | C15 | 117.6° | 119.8° |
| C14 | N13 | C12 | 120.3° | 120.4° |
| C22 | C21 | C20 | 120.5° | 120.1° |
| C21 | C22 | C15 | 119.2° | 120.0° |
| C22 | C21 | H5 | 119.7° | 120.0° |
| C21 | C22 | H6 | 120.4° | 120.1° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C21 | C20 | H4 | 119.9° | 119.9° |
| C20 | C21 | H5 | 119.8° | 119.9° |
| C8 | C7 | C6 | 121.0° | 119.5° |
| C8 | C7 | N11 | 120.7° | 119.1° |
| C22 | C15 | N13 | 120.9° | 120.1° |
| C22 | C15 | C18 | 120.7° | 119.9° |
| C15 | C22 | H6 | 120.4° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C6 | C5 | H10 | 120.4° | 119.6° |
| C5 | C6 | H11 | 120.3° | 120.0° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C20 | H4 | 119.9° | 119.9° |
| C20 | C19 | H13 | 120.2° | 120.0° |
| N13 | C15 | C18 | 118.4° | 120.0° |
| C15 | N13 | C12 | 122.0° | 119.8° |
| C15 | C18 | C19 | 119.9° | 119.9° |
| C15 | C18 | H12 | 120.1° | 120.1° |
| N13 | C12 | N11 | 119.6° | 123.1° |
| N13 | C12 | C17 | 121.9° | 118.4° |
| C6 | C7 | N11 | 118.2° | 121.4° |
| C7 | C6 | H11 | 120.3° | 120.0° |
| C7 | N11 | C12 | 120.4° | 121.8° |
| C19 | C18 | H12 | 120.0° | 120.0° |
| C18 | C19 | H13 | 120.2° | 119.9° |
| N11 | C12 | C17 | 118.5° | 118.5° |
| C12 | C17 | O23 | 121.2° | 120.0° |
| C12 | C17 | O26 | 118.7° | 120.0° |
| C17 | O23 | C24 | 114.5° | 117.0° |
| O23 | C17 | O26 | 120.1° | 120.0° |
| O23 | C24 | C25 | 110.6° | 109.5° |
| O23 | C24 | H7 | 109.2° | 109.5° |
| O23 | C24 | H8 | 109.2° | 109.5° |
| C25 | C24 | H7 | 109.2° | 109.5° |
| C25 | C24 | H8 | 109.2° | 109.4° |
| C24 | C25 | H14 | 109.5° | 109.5° |
| C24 | C25 | H15 | 109.5° | 109.4° |
| C24 | C25 | H16 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.4° |
| H14 | C25 | H15 | 109.4° | 109.4° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H18 | C32 | H19 | 109.5° | 109.5° |
| H18 | C32 | H20 | 109.5° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C27 | C1 | N28 | 179.8° | 179.9° |
| O31 | C27 | C1 | C2 | 0.2° | 0.4° |
| O31 | C27 | N28 | C32 | 0.1° | 0.0° |
| O31 | C27 | C1 | C30 | 179.9° | 180.0° |
| O31 | C27 | N28 | N29 | 179.9° | 179.7° |
| O4 | C2 | C1 | C27 | 2.0° | 175.0° |
| O4 | C2 | C1 | C3 | 178.8° | 179.9° |
| O4 | C2 | C1 | C30 | 177.8° | 5.4° |
| O4 | C2 | C3 | C9 | 73.3° | 104.1° |
| O4 | C2 | C3 | C5 | 107.8° | 75.6° |
| C10 | C9 | C3 | C2 | 0.6° | 0.1° |
| C10 | C9 | C3 | C8 | 180.0° | 179.7° |
| C10 | C9 | C3 | C5 | 179.5° | 179.7° |
| C10 | C9 | C8 | C14 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 179.9° | 179.8° |
| C9 | C10 | H1 | H2 | 120.0° | 119.9° |
| C9 | C10 | H1 | H3 | 120.0° | 120.0° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| C27 | C1 | C2 | C30 | 179.9° | 179.6° |
| C27 | C1 | C2 | C3 | 179.2° | 4.9° |
| C1 | C27 | N28 | C32 | 179.9° | 180.0° |
| C1 | C27 | N28 | N29 | 0.4° | 0.2° |
| C27 | C1 | C30 | N29 | 0.2° | 0.3° |
| C27 | C1 | C30 | H17 | 179.8° | 179.7° |
| N28 | C27 | C1 | C2 | 179.6° | 179.7° |
| C27 | N28 | C32 | N29 | 179.7° | 179.8° |
| N28 | C27 | C1 | C30 | 0.3° | 0.1° |
| C27 | N28 | N29 | C30 | 0.3° | 0.4° |
| C27 | N28 | C32 | H18 | 180.0° | 90.0° |
| C27 | N28 | C32 | H19 | 60.0° | 150.0° |
| C27 | N28 | C32 | H20 | 60.0° | 30.0° |
| C27 | N28 | N29 | H9 | 119.5° | 179.9° |
| C1 | C2 | C3 | C9 | 107.9° | 76.0° |
| C1 | C2 | C3 | C5 | 70.9° | 104.3° |
| C2 | C1 | C30 | N29 | 179.7° | 179.9° |
| C2 | C1 | C30 | H17 | 0.3° | 0.1° |
| C3 | C2 | C1 | C30 | 0.9° | 174.6° |
| C2 | C3 | C9 | C5 | 178.9° | 179.7° |
| C2 | C3 | C9 | C8 | 179.4° | 179.8° |
| C2 | C3 | C5 | C6 | 179.7° | 180.0° |
| C2 | C3 | C5 | H10 | 0.3° | 0.0° |
| C32 | N28 | N29 | C30 | 180.0° | 179.8° |
| N28 | C32 | H18 | H19 | 120.0° | 120.0° |
| N28 | C32 | H18 | H20 | 120.0° | 120.0° |
| N28 | C32 | H19 | H20 | 120.0° | 120.0° |
| C32 | N28 | N29 | H9 | 60.2° | 0.3° |
| C1 | C30 | N29 | N28 | 0.0° | 0.4° |
| C1 | C30 | N29 | H17 | 180.0° | 180.0° |
| C1 | C30 | N29 | H9 | 119.7° | 180.0° |
| N28 | N29 | C30 | H9 | 119.8° | 179.6° |
| N28 | N29 | C30 | H17 | 180.0° | 179.6° |
| N29 | N28 | C32 | H18 | 0.3° | 90.3° |
| N29 | N28 | C32 | H19 | 119.7° | 29.7° |
| N29 | N28 | C32 | H20 | 120.3° | 149.8° |
| C3 | C9 | C8 | C14 | 180.0° | 179.7° |
| C3 | C9 | C8 | C7 | 0.0° | 0.5° |
| C9 | C3 | C5 | C6 | 0.8° | 0.3° |
| C3 | C9 | C10 | H1 | 90.0° | 96.1° |
| C3 | C9 | C10 | H2 | 150.0° | 144.0° |
| C3 | C9 | C10 | H3 | 30.0° | 23.9° |
| C9 | C3 | C5 | H10 | 179.2° | 179.7° |
| C9 | C8 | C14 | O16 | 0.1° | 0.2° |
| C8 | C9 | C3 | C5 | 0.5° | 0.5° |
| C9 | C8 | C14 | C7 | 180.0° | 179.8° |
| C9 | C8 | C14 | N13 | 179.7° | 179.8° |
| C9 | C8 | C7 | C6 | 0.0° | 0.2° |
| C9 | C8 | C7 | N11 | 179.9° | 179.8° |
| C8 | C9 | C10 | H1 | 90.0° | 83.7° |
| C8 | C9 | C10 | H2 | 30.0° | 36.3° |
| C8 | C9 | C10 | H3 | 150.0° | 156.3° |
| O16 | C14 | C8 | N13 | 179.8° | 180.0° |
| O16 | C14 | C8 | C7 | 179.9° | 180.0° |
| O16 | C14 | N13 | C15 | 0.7° | 0.0° |
| O16 | C14 | N13 | C12 | 179.8° | 180.0° |
| C3 | C5 | C6 | H10 | 180.0° | 180.0° |
| C3 | C5 | C6 | C7 | 0.7° | 0.0° |
| C3 | C5 | C6 | H11 | 179.2° | 180.0° |
| C8 | C14 | N13 | C15 | 179.6° | 180.0° |
| C8 | C14 | N13 | C12 | 0.4° | 0.0° |
| C14 | C8 | C7 | C6 | 180.0° | 180.0° |
| C14 | C8 | C7 | N11 | 0.1° | 0.0° |
| N13 | C14 | C8 | C7 | 0.4° | 0.0° |
| C14 | N13 | C15 | C22 | 94.2° | 94.6° |
| C14 | N13 | C15 | C12 | 179.1° | 180.0° |
| C14 | N13 | C15 | C18 | 84.9° | 85.2° |
| C14 | N13 | C12 | N11 | 0.2° | 0.0° |
| C14 | N13 | C12 | C17 | 179.6° | 180.0° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C21 | C22 | C15 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.3° |
| C21 | C22 | C15 | N13 | 179.8° | 180.0° |
| C21 | C22 | C15 | C18 | 0.8° | 0.2° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C15 | 0.4° | 0.1° |
| C21 | C20 | C19 | H4 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C22 | H6 | 179.6° | 180.0° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | N11 | 180.0° | 180.0° |
| C8 | C7 | N11 | C12 | 0.1° | 0.0° |
| C8 | C7 | C6 | H11 | 179.7° | 180.0° |
| C22 | C15 | N13 | C18 | 179.1° | 179.8° |
| C22 | C15 | N13 | C12 | 86.7° | 85.3° |
| C22 | C15 | C18 | C19 | 0.7° | 0.2° |
| C15 | C22 | C21 | H5 | 179.6° | 180.0° |
| C22 | C15 | C18 | H12 | 179.3° | 179.8° |
| C5 | C6 | C7 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | N11 | 179.7° | 180.0° |
| C20 | C19 | C18 | C15 | 0.3° | 0.0° |
| C20 | C19 | C18 | H13 | 180.0° | 179.7° |
| C19 | C20 | C21 | H5 | 180.0° | 179.7° |
| C20 | C19 | C18 | H12 | 179.6° | 180.0° |
| N13 | C15 | C18 | C19 | 179.8° | 180.0° |
| C15 | N13 | C12 | N11 | 179.3° | 180.0° |
| C15 | N13 | C12 | C17 | 0.5° | 0.0° |
| N13 | C15 | C22 | H6 | 0.2° | 0.0° |
| N13 | C15 | C18 | H12 | 0.2° | 0.0° |
| C18 | C15 | N13 | C12 | 94.2° | 94.9° |
| C15 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C15 | C22 | H6 | 179.2° | 179.8° |
| C15 | C18 | C19 | H13 | 179.6° | 179.8° |
| N13 | C12 | N11 | C7 | 0.1° | 0.0° |
| N13 | C12 | N11 | C17 | 179.8° | 180.0° |
| N13 | C12 | C17 | O23 | 44.9° | 177.2° |
| N13 | C12 | C17 | O26 | 136.0° | 2.9° |
| C6 | C7 | N11 | C12 | 179.8° | 180.0° |
| C7 | C6 | C5 | H10 | 179.3° | 180.0° |
| C7 | N11 | C12 | C17 | 179.9° | 180.0° |
| N11 | C7 | C6 | H11 | 0.3° | 0.0° |
| C18 | C19 | C20 | H4 | 180.0° | 180.0° |
| N11 | C12 | C17 | O23 | 135.3° | 2.8° |
| N11 | C12 | C17 | O26 | 43.8° | 177.1° |
| C12 | C17 | O23 | O26 | 179.1° | 180.0° |
| C12 | C17 | O23 | C24 | 157.8° | 180.0° |
| C17 | O23 | C24 | C25 | 71.2° | 180.0° |
| C17 | O23 | C24 | H7 | 49.0° | 60.0° |
| C17 | O23 | C24 | H8 | 168.6° | 60.0° |
| C24 | O23 | C17 | O26 | 23.1° | 0.0° |
| O23 | C24 | C25 | H7 | 120.2° | 120.1° |
| O23 | C24 | C25 | H8 | 120.2° | 120.0° |
| O23 | C24 | H7 | H8 | 119.5° | 120.0° |
| O23 | C24 | C25 | H14 | 180.0° | 180.0° |
| O23 | C24 | C25 | H15 | 60.0° | 60.0° |
| O23 | C24 | C25 | H16 | 60.0° | 59.9° |
| C25 | C24 | H7 | H8 | 119.5° | 119.9° |
| C24 | C25 | H14 | H15 | 120.0° | 120.0° |
| C24 | C25 | H14 | H16 | 120.0° | 120.1° |
| C24 | C25 | H15 | H16 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.1° |
| H4 | C20 | C21 | H5 | 0.0° | 0.0° |
| H4 | C20 | C19 | H13 | 0.0° | 0.3° |
| H5 | C21 | C22 | H6 | 0.4° | 0.0° |
| H7 | C24 | C25 | H14 | 59.8° | 59.9° |
| H7 | C24 | C25 | H15 | 179.8° | 60.0° |
| H7 | C24 | C25 | H16 | 60.2° | 180.0° |
| H8 | C24 | C25 | H14 | 59.8° | 60.0° |
| H8 | C24 | C25 | H15 | 60.1° | 180.0° |
| H8 | C24 | C25 | H16 | 179.9° | 60.1° |
| H10 | C5 | C6 | H11 | 0.7° | 0.0° |
| H12 | C18 | C19 | H13 | 0.4° | 0.3° |
| H14 | C25 | H15 | H16 | 120.0° | 120.0° |
| H17 | C30 | N29 | H9 | 60.3° | 0.0° |
| H18 | C32 | H19 | H20 | 120.0° | 120.0° |
