AOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C21 | doub | 1.22Å | 1.22Å | |
| C21 | O28 | sing | 1.35Å | 1.35Å | |
| C21 | C19 | sing | 1.42Å | 1.45Å | |
| C19 | C18 | doub | 1.35Å | 1.36Å | |
| C18 | C11 | sing | 1.47Å | 1.48Å | |
| C3 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C40 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C9 | N1 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C1 | sing | 1.48Å | 1.45Å | Aromatic |
| C33 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.35Å | 1.41Å | Aromatic |
| C1 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C20 | sing | 1.47Å | 1.46Å | |
| O27 | C20 | doub | 1.22Å | 1.24Å | |
| C38 | C37 | sing | 1.53Å | 1.53Å | |
| C20 | C35 | sing | 1.47Å | 1.48Å | |
| C39 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | C36 | sing | 1.51Å | 1.51Å | |
| C35 | C36 | doub | 1.37Å | 1.36Å | Aromatic |
| C35 | C34 | sing | 1.48Å | 1.43Å | Aromatic |
| C36 | O29 | sing | 1.34Å | 1.36Å | Aromatic |
| C34 | C10 | sing | 1.48Å | 1.48Å | |
| C34 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| CL1 | C15 | sing | 1.74Å | 1.74Å | |
| C10 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| CL2 | C14 | sing | 1.74Å | 1.73Å | |
| C15 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| O29 | N2 | sing | 1.21Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| O28 | H8 | sing | 0.97Å | 0.95Å | |
| C40 | H9 | sing | 1.08Å | 1.08Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C37 | H13 | sing | 1.09Å | 1.10Å | |
| C39 | H14 | sing | 1.09Å | 1.10Å | |
| C39 | H15 | sing | 1.09Å | 1.10Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å | |
| C38 | H18 | sing | 1.09Å | 1.10Å | |
| C38 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C21 | O28 | 120.3° | 120.0° |
| O30 | C21 | C19 | 125.2° | 120.0° |
| O28 | C21 | C19 | 114.4° | 120.0° |
| C21 | O28 | H8 | 109.5° | 114.1° |
| C21 | C19 | C18 | 116.9° | 120.0° |
| C21 | C19 | H7 | 121.5° | 120.0° |
| C19 | C18 | C11 | 122.9° | 120.0° |
| C19 | C18 | H6 | 118.6° | 120.0° |
| C18 | C19 | H7 | 121.5° | 120.0° |
| C18 | C11 | C3 | 118.7° | 120.2° |
| C18 | C11 | C9 | 121.7° | 120.2° |
| C11 | C18 | H6 | 118.5° | 120.0° |
| C11 | C3 | C40 | 120.7° | 120.4° |
| C3 | C11 | C9 | 119.5° | 119.6° |
| C11 | C3 | H4 | 119.7° | 119.8° |
| C3 | C40 | C4 | 120.0° | 120.5° |
| C40 | C3 | H4 | 119.7° | 119.8° |
| C3 | C40 | H9 | 120.0° | 119.7° |
| C11 | C9 | C13 | 120.1° | 119.2° |
| C11 | C9 | N1 | 134.8° | 133.2° |
| C40 | C4 | C13 | 121.6° | 120.0° |
| C40 | C4 | H3 | 119.2° | 120.0° |
| C4 | C40 | H9 | 120.0° | 119.7° |
| C13 | C9 | N1 | 105.1° | 107.6° |
| C9 | C13 | C4 | 118.2° | 120.3° |
| C9 | C13 | C1 | 108.5° | 105.9° |
| C9 | N1 | C33 | 128.0° | 124.7° |
| C9 | N1 | C8 | 109.6° | 110.5° |
| C4 | C13 | C1 | 133.3° | 133.9° |
| C13 | C4 | H3 | 119.2° | 120.0° |
| C13 | C1 | C8 | 107.3° | 106.3° |
| C13 | C1 | C20 | 127.3° | 126.9° |
| C33 | N1 | C8 | 122.3° | 124.7° |
| N1 | C33 | H10 | 109.5° | 109.5° |
| N1 | C33 | H11 | 109.5° | 109.4° |
| N1 | C33 | H12 | 109.5° | 109.5° |
| N1 | C8 | C1 | 109.4° | 109.6° |
| N1 | C8 | H2 | 125.3° | 125.2° |
| C8 | C1 | C20 | 125.5° | 126.8° |
| C1 | C8 | H2 | 125.3° | 125.1° |
| C1 | C20 | O27 | 122.9° | 120.0° |
| C1 | C20 | C35 | 117.4° | 120.0° |
| O27 | C20 | C35 | 119.7° | 120.0° |
| C38 | C37 | C39 | 109.3° | 109.5° |
| C38 | C37 | C36 | 114.1° | 109.5° |
| C38 | C37 | H13 | 107.4° | 109.5° |
| C37 | C38 | H17 | 109.5° | 109.5° |
| C37 | C38 | H18 | 109.5° | 109.4° |
| C37 | C38 | H19 | 109.5° | 109.5° |
| C20 | C35 | C36 | 125.2° | 128.6° |
| C20 | C35 | C34 | 127.4° | 128.6° |
| C39 | C37 | C36 | 110.6° | 109.5° |
| C39 | C37 | H13 | 107.3° | 109.4° |
| C37 | C39 | H14 | 109.5° | 109.5° |
| C37 | C39 | H15 | 109.5° | 109.4° |
| C37 | C39 | H16 | 109.5° | 109.4° |
| C37 | C36 | C35 | 136.8° | 126.7° |
| C37 | C36 | O29 | 116.1° | 126.7° |
| C36 | C37 | H13 | 107.7° | 109.5° |
| C36 | C35 | C34 | 107.2° | 102.8° |
| C35 | C36 | O29 | 107.1° | 106.5° |
| C35 | C34 | C10 | 131.6° | 127.4° |
| C35 | C34 | N2 | 108.9° | 105.1° |
| C36 | O29 | N2 | 110.1° | 113.4° |
| C10 | C34 | N2 | 119.5° | 127.4° |
| C34 | C10 | C15 | 123.6° | 120.1° |
| C34 | C10 | C14 | 117.9° | 120.2° |
| C34 | N2 | O29 | 106.7° | 112.1° |
| CL1 | C15 | C10 | 119.7° | 120.1° |
| CL1 | C15 | C6 | 120.0° | 120.1° |
| C15 | C10 | C14 | 118.4° | 119.7° |
| C10 | C15 | C6 | 120.3° | 119.9° |
| C10 | C14 | CL2 | 117.0° | 120.0° |
| C10 | C14 | C5 | 122.0° | 119.9° |
| CL2 | C14 | C5 | 121.1° | 120.1° |
| C15 | C6 | C2 | 121.0° | 120.2° |
| C15 | C6 | H5 | 119.5° | 119.9° |
| C14 | C5 | C2 | 119.1° | 120.1° |
| C14 | C5 | H20 | 120.4° | 119.9° |
| C6 | C2 | C5 | 119.2° | 120.3° |
| C6 | C2 | H1 | 120.4° | 119.9° |
| C2 | C6 | H5 | 119.5° | 119.9° |
| C5 | C2 | H1 | 120.4° | 119.8° |
| C2 | C5 | H20 | 120.4° | 120.0° |
| H10 | C33 | H11 | 109.5° | 109.4° |
| H10 | C33 | H12 | 109.5° | 109.5° |
| H11 | C33 | H12 | 109.5° | 109.5° |
| H14 | C39 | H15 | 109.4° | 109.5° |
| H14 | C39 | H16 | 109.5° | 109.5° |
| H15 | C39 | H16 | 109.5° | 109.5° |
| H17 | C38 | H18 | 109.5° | 109.5° |
| H17 | C38 | H19 | 109.5° | 109.5° |
| H18 | C38 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C21 | O28 | C19 | 176.7° | 179.9° |
| O30 | C21 | C19 | C18 | 2.8° | 0.1° |
| O30 | C21 | C19 | H7 | 177.1° | 180.0° |
| O30 | C21 | O28 | H8 | 0.0° | 0.1° |
| O28 | C21 | C19 | C18 | 173.7° | 180.0° |
| O28 | C21 | C19 | H7 | 6.4° | 0.1° |
| C21 | C19 | C18 | H7 | 180.0° | 179.9° |
| C21 | C19 | C18 | C11 | 177.9° | 180.0° |
| C21 | C19 | C18 | H6 | 2.1° | 0.1° |
| C19 | C21 | O28 | H8 | 176.7° | 180.0° |
| C19 | C18 | C11 | H6 | 180.0° | 179.9° |
| C19 | C18 | C11 | C3 | 53.1° | 16.1° |
| C19 | C18 | C11 | C9 | 123.8° | 163.8° |
| C18 | C11 | C3 | C9 | 177.0° | 180.0° |
| C18 | C11 | C3 | C40 | 178.6° | 179.8° |
| C18 | C11 | C9 | C13 | 178.1° | 180.0° |
| C18 | C11 | C9 | N1 | 2.0° | 0.1° |
| C18 | C11 | C3 | H4 | 1.4° | 0.1° |
| C11 | C18 | C19 | H7 | 2.1° | 0.1° |
| C11 | C3 | C40 | H4 | 180.0° | 179.7° |
| C11 | C3 | C40 | C4 | 0.5° | 0.2° |
| C3 | C11 | C9 | C13 | 1.3° | 0.1° |
| C3 | C11 | C9 | N1 | 178.8° | 179.9° |
| C3 | C11 | C18 | H6 | 126.9° | 163.8° |
| C11 | C3 | C40 | H9 | 179.5° | 180.0° |
| C40 | C3 | C11 | C9 | 1.6° | 0.2° |
| C3 | C40 | C4 | H9 | 180.0° | 179.8° |
| C3 | C40 | C4 | C13 | 1.0° | 0.0° |
| C3 | C40 | C4 | H3 | 179.0° | 180.0° |
| C11 | C9 | C13 | N1 | 180.0° | 179.9° |
| C11 | C9 | C13 | C4 | 0.2° | 0.1° |
| C11 | C9 | C13 | C1 | 179.2° | 180.0° |
| C11 | C9 | N1 | C33 | 0.1° | 0.1° |
| C11 | C9 | N1 | C8 | 178.8° | 179.8° |
| C9 | C11 | C3 | H4 | 178.4° | 180.0° |
| C9 | C11 | C18 | H6 | 56.2° | 16.2° |
| C40 | C4 | C13 | C9 | 1.4° | 0.2° |
| C40 | C4 | C13 | H3 | 180.0° | 180.0° |
| C40 | C4 | C13 | C1 | 179.9° | 180.0° |
| C4 | C40 | C3 | H4 | 179.5° | 179.9° |
| C9 | C13 | C4 | C1 | 178.7° | 179.8° |
| C13 | C9 | N1 | C33 | 179.9° | 180.0° |
| C13 | C9 | N1 | C8 | 1.2° | 0.1° |
| C9 | C13 | C1 | C8 | 0.0° | 0.2° |
| C9 | C13 | C1 | C20 | 179.5° | 179.9° |
| C9 | C13 | C4 | H3 | 178.6° | 179.9° |
| N1 | C9 | C13 | C4 | 179.7° | 179.9° |
| N1 | C9 | C13 | C1 | 0.7° | 0.0° |
| C9 | N1 | C33 | C8 | 178.5° | 179.9° |
| C9 | N1 | C8 | C1 | 1.2° | 0.2° |
| C9 | N1 | C8 | H2 | 178.8° | 180.0° |
| C9 | N1 | C33 | H10 | 180.0° | 83.5° |
| C9 | N1 | C33 | H11 | 60.0° | 156.5° |
| C9 | N1 | C33 | H12 | 60.0° | 36.5° |
| C4 | C13 | C1 | C8 | 178.8° | 180.0° |
| C4 | C13 | C1 | C20 | 0.7° | 0.0° |
| C13 | C4 | C40 | H9 | 179.0° | 179.8° |
| C13 | C1 | C8 | N1 | 0.7° | 0.2° |
| C13 | C1 | C8 | C20 | 179.6° | 180.0° |
| C13 | C1 | C20 | O27 | 20.0° | 5.2° |
| C13 | C1 | C20 | C35 | 160.5° | 174.8° |
| C13 | C1 | C8 | H2 | 179.3° | 180.0° |
| C1 | C13 | C4 | H3 | 0.1° | 0.0° |
| C33 | N1 | C8 | C1 | 180.0° | 179.9° |
| C33 | N1 | C8 | H2 | 0.1° | 0.1° |
| N1 | C33 | H10 | H11 | 120.0° | 120.0° |
| N1 | C33 | H10 | H12 | 120.0° | 120.0° |
| N1 | C33 | H11 | H12 | 120.0° | 120.0° |
| N1 | C8 | C1 | H2 | 180.0° | 179.7° |
| N1 | C8 | C1 | C20 | 179.7° | 179.8° |
| C8 | N1 | C33 | H10 | 1.5° | 96.6° |
| C8 | N1 | C33 | H11 | 118.6° | 23.4° |
| C8 | N1 | C33 | H12 | 121.4° | 143.4° |
| C8 | C1 | C20 | O27 | 159.4° | 174.8° |
| C8 | C1 | C20 | C35 | 20.1° | 5.2° |
| C1 | C20 | O27 | C35 | 179.5° | 180.0° |
| C1 | C20 | C35 | C36 | 125.4° | 94.4° |
| C1 | C20 | C35 | C34 | 59.9° | 85.6° |
| C20 | C1 | C8 | H2 | 0.2° | 0.1° |
| O27 | C20 | C35 | C36 | 54.2° | 85.6° |
| O27 | C20 | C35 | C34 | 120.5° | 94.4° |
| C38 | C37 | C39 | C36 | 126.5° | 120.0° |
| C38 | C37 | C39 | H13 | 116.2° | 120.0° |
| C38 | C37 | C36 | H13 | 119.2° | 120.0° |
| C38 | C37 | C36 | C35 | 67.0° | 120.0° |
| C38 | C37 | C36 | O29 | 112.6° | 60.0° |
| C38 | C37 | C39 | H14 | 180.0° | 60.0° |
| C38 | C37 | C39 | H15 | 60.0° | 180.0° |
| C38 | C37 | C39 | H16 | 60.0° | 60.0° |
| C37 | C38 | H17 | H18 | 120.0° | 119.9° |
| C37 | C38 | H17 | H19 | 120.0° | 120.0° |
| C37 | C38 | H18 | H19 | 120.0° | 120.0° |
| C20 | C35 | C36 | C37 | 5.2° | 0.0° |
| C20 | C35 | C36 | C34 | 175.6° | 180.0° |
| C20 | C35 | C36 | O29 | 175.2° | 180.0° |
| C20 | C35 | C34 | C10 | 2.8° | 0.1° |
| C20 | C35 | C34 | N2 | 174.9° | 180.0° |
| C39 | C37 | C36 | H13 | 117.0° | 120.0° |
| C39 | C37 | C36 | C35 | 56.8° | 120.0° |
| C39 | C37 | C36 | O29 | 123.6° | 60.0° |
| C37 | C39 | H14 | H15 | 120.0° | 120.0° |
| C37 | C39 | H14 | H16 | 120.0° | 120.0° |
| C37 | C39 | H15 | H16 | 120.0° | 119.9° |
| C39 | C37 | C38 | H17 | 180.0° | 180.0° |
| C39 | C37 | C38 | H18 | 60.0° | 60.0° |
| C39 | C37 | C38 | H19 | 60.0° | 60.0° |
| C37 | C36 | C35 | O29 | 179.6° | 180.0° |
| C37 | C36 | C35 | C34 | 179.2° | 180.0° |
| C37 | C36 | O29 | N2 | 179.6° | 179.9° |
| C36 | C37 | C39 | H14 | 53.5° | 180.0° |
| C36 | C37 | C39 | H15 | 66.5° | 60.0° |
| C36 | C37 | C39 | H16 | 173.5° | 60.0° |
| C36 | C37 | C38 | H17 | 55.5° | 60.0° |
| C36 | C37 | C38 | H18 | 175.5° | 180.0° |
| C36 | C37 | C38 | H19 | 64.5° | 60.0° |
| C36 | C35 | C34 | C10 | 178.3° | 180.0° |
| C36 | C35 | C34 | N2 | 0.6° | 0.0° |
| C35 | C36 | O29 | N2 | 0.1° | 0.1° |
| C35 | C36 | C37 | H13 | 173.9° | 0.0° |
| C34 | C35 | C36 | O29 | 0.4° | 0.0° |
| C35 | C34 | C10 | N2 | 177.5° | 179.9° |
| C35 | C34 | C10 | C15 | 112.3° | 121.7° |
| C35 | C34 | C10 | C14 | 68.7° | 58.6° |
| C35 | C34 | N2 | O29 | 0.5° | 0.0° |
| C36 | O29 | N2 | C34 | 0.3° | 0.1° |
| O29 | C36 | C37 | H13 | 6.6° | 180.0° |
| C34 | C10 | C15 | CL1 | 0.4° | 0.0° |
| C34 | C10 | C15 | C14 | 178.9° | 179.7° |
| C34 | C10 | C14 | CL2 | 0.5° | 0.3° |
| C34 | C10 | C15 | C6 | 179.4° | 180.0° |
| C34 | C10 | C14 | C5 | 179.8° | 180.0° |
| C10 | C34 | N2 | O29 | 178.6° | 179.9° |
| N2 | C34 | C10 | C15 | 70.1° | 58.4° |
| N2 | C34 | C10 | C14 | 108.8° | 121.3° |
| CL1 | C15 | C10 | C6 | 179.8° | 180.0° |
| CL1 | C15 | C10 | C14 | 179.3° | 179.7° |
| CL1 | C15 | C6 | C2 | 179.7° | 180.0° |
| CL1 | C15 | C6 | H5 | 0.3° | 0.0° |
| C15 | C10 | C14 | CL2 | 178.5° | 180.0° |
| C15 | C10 | C14 | C5 | 1.2° | 0.3° |
| C10 | C15 | C6 | C2 | 0.1° | 0.0° |
| C10 | C15 | C6 | H5 | 179.9° | 180.0° |
| C10 | C14 | CL2 | C5 | 179.7° | 179.7° |
| C14 | C10 | C15 | C6 | 0.4° | 0.3° |
| C10 | C14 | C5 | C2 | 1.6° | 0.1° |
| C10 | C14 | C5 | H20 | 178.4° | 179.9° |
| CL2 | C14 | C5 | C2 | 178.1° | 179.7° |
| CL2 | C14 | C5 | H20 | 1.9° | 0.3° |
| C15 | C6 | C2 | H5 | 180.0° | 180.0° |
| C15 | C6 | C2 | C5 | 0.4° | 0.3° |
| C15 | C6 | C2 | H1 | 179.6° | 180.0° |
| C14 | C5 | C2 | C6 | 1.2° | 0.2° |
| C14 | C5 | C2 | H20 | 180.0° | 180.0° |
| C14 | C5 | C2 | H1 | 178.9° | 179.9° |
| C6 | C2 | C5 | H1 | 180.0° | 179.7° |
| C6 | C2 | C5 | H20 | 178.9° | 179.8° |
| C5 | C2 | C6 | H5 | 179.6° | 179.7° |
| H1 | C2 | C6 | H5 | 0.4° | 0.0° |
| H1 | C2 | C5 | H20 | 1.1° | 0.1° |
| H3 | C4 | C40 | H9 | 1.0° | 0.1° |
| H4 | C3 | C40 | H9 | 0.5° | 0.3° |
| H6 | C18 | C19 | H7 | 177.9° | 180.0° |
| H10 | C33 | H11 | H12 | 120.0° | 120.0° |
| H13 | C37 | C39 | H14 | 63.8° | 60.0° |
| H13 | C37 | C39 | H15 | 176.3° | 60.1° |
| H13 | C37 | C39 | H16 | 56.3° | 180.0° |
| H13 | C37 | C38 | H17 | 63.8° | 60.0° |
| H13 | C37 | C38 | H18 | 56.2° | 59.9° |
| H13 | C37 | C38 | H19 | 176.1° | 179.9° |
| H14 | C39 | H15 | H16 | 120.0° | 120.0° |
| H17 | C38 | H18 | H19 | 120.0° | 120.0° |
