O91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C33 | sing | 1.51Å | 1.53Å | |
| C38 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | C42 | doub | 1.40Å | 1.39Å | Aromatic |
| C45 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C42 | C32 | sing | 1.48Å | 1.52Å | |
| N26 | C32 | sing | 1.37Å | 1.34Å | Aromatic |
| N26 | C28 | sing | 1.35Å | 1.32Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.34Å | Aromatic |
| C28 | C30 | doub | 1.37Å | 1.36Å | Aromatic |
| N31 | C30 | sing | 1.35Å | 1.31Å | Aromatic |
| C30 | C24 | sing | 1.47Å | 1.53Å | |
| C03 | O02 | sing | 1.43Å | 1.40Å | |
| C24 | O25 | doub | 1.22Å | 1.18Å | |
| C24 | C09 | sing | 1.48Å | 1.53Å | |
| C07 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| O02 | C01 | sing | 1.36Å | 1.40Å | |
| C01 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.39Å | |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| O19 | C20 | sing | 1.43Å | 1.40Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.09Å | 1.10Å | |
| C34 | H14 | sing | 1.09Å | 1.10Å | |
| C34 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.08Å | 1.08Å | |
| C40 | H17 | sing | 1.08Å | 1.08Å | |
| C43 | H18 | sing | 1.08Å | 1.08Å | |
| C45 | H19 | sing | 1.08Å | 1.08Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | C38 | 120.0° | 119.8° |
| C34 | C33 | C45 | 119.8° | 119.9° |
| C33 | C34 | H13 | 109.5° | 109.5° |
| C33 | C34 | H14 | 109.5° | 109.5° |
| C33 | C34 | H15 | 109.5° | 109.4° |
| C33 | C38 | C40 | 120.1° | 120.1° |
| C38 | C33 | C45 | 120.2° | 120.3° |
| C33 | C38 | H16 | 120.0° | 119.9° |
| C38 | C40 | C42 | 119.6° | 119.9° |
| C40 | C38 | H16 | 119.9° | 119.9° |
| C38 | C40 | H17 | 120.2° | 120.1° |
| C33 | C45 | C43 | 119.7° | 120.1° |
| C33 | C45 | H19 | 120.1° | 120.0° |
| C40 | C42 | C43 | 120.3° | 119.7° |
| C40 | C42 | C32 | 120.3° | 120.2° |
| C42 | C40 | H17 | 120.2° | 120.0° |
| C45 | C43 | C42 | 120.0° | 119.9° |
| C45 | C43 | H18 | 120.0° | 120.0° |
| C43 | C45 | H19 | 120.1° | 119.9° |
| C43 | C42 | C32 | 119.4° | 120.2° |
| C42 | C43 | H18 | 120.0° | 120.0° |
| C42 | C32 | N26 | 126.8° | 125.7° |
| C42 | C32 | N31 | 125.0° | 125.6° |
| C32 | N26 | C28 | 108.0° | 107.6° |
| N26 | C32 | N31 | 108.2° | 108.7° |
| C32 | N26 | H20 | 126.0° | 126.2° |
| N26 | C28 | C30 | 107.7° | 107.0° |
| N26 | C28 | H5 | 126.2° | 126.5° |
| C28 | N26 | H20 | 126.0° | 126.2° |
| C32 | N31 | C30 | 108.0° | 108.9° |
| C28 | C30 | N31 | 108.1° | 107.8° |
| C28 | C30 | C24 | 126.9° | 126.1° |
| C30 | C28 | H5 | 126.1° | 126.4° |
| N31 | C30 | C24 | 124.9° | 126.1° |
| C30 | C24 | O25 | 120.8° | 120.0° |
| C30 | C24 | C09 | 118.6° | 120.0° |
| C03 | O02 | C01 | 114.8° | 117.0° |
| O02 | C03 | H6 | 109.5° | 109.5° |
| O02 | C03 | H7 | 109.5° | 109.5° |
| O02 | C03 | H8 | 109.5° | 109.5° |
| O25 | C24 | C09 | 120.6° | 120.0° |
| C24 | C09 | C07 | 119.6° | 120.0° |
| C24 | C09 | C10 | 120.2° | 120.1° |
| C09 | C07 | C01 | 120.1° | 119.9° |
| C07 | C09 | C10 | 120.2° | 119.9° |
| C09 | C07 | H9 | 120.0° | 120.1° |
| C07 | C01 | O02 | 120.7° | 120.0° |
| C07 | C01 | C18 | 119.6° | 120.1° |
| C01 | C07 | H9 | 119.9° | 120.0° |
| C09 | C10 | C12 | 119.8° | 120.0° |
| C09 | C10 | H1 | 120.1° | 120.1° |
| O02 | C01 | C18 | 119.8° | 120.0° |
| C01 | C18 | C12 | 120.6° | 120.1° |
| C01 | C18 | O19 | 119.4° | 120.0° |
| C10 | C12 | C18 | 119.7° | 120.0° |
| C10 | C12 | O13 | 120.6° | 120.0° |
| C12 | C10 | H1 | 120.1° | 120.0° |
| C12 | C18 | O19 | 119.9° | 119.9° |
| C18 | C12 | O13 | 119.7° | 120.0° |
| C18 | O19 | C20 | 111.9° | 117.0° |
| C12 | O13 | C14 | 114.7° | 117.0° |
| O19 | C20 | H2 | 109.5° | 109.4° |
| O19 | C20 | H3 | 109.5° | 109.5° |
| O19 | C20 | H4 | 109.5° | 109.4° |
| O13 | C14 | H10 | 109.5° | 109.4° |
| O13 | C14 | H11 | 109.5° | 109.5° |
| O13 | C14 | H12 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H2 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H8 | 109.4° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H13 | C34 | H14 | 109.5° | 109.5° |
| H13 | C34 | H15 | 109.5° | 109.5° |
| H14 | C34 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | C38 | C45 | 180.0° | 179.7° |
| C34 | C33 | C38 | C40 | 179.9° | 179.7° |
| C34 | C33 | C45 | C43 | 180.0° | 179.7° |
| C33 | C34 | H13 | H14 | 120.0° | 120.0° |
| C33 | C34 | H13 | H15 | 120.0° | 120.0° |
| C33 | C34 | H14 | H15 | 120.0° | 120.0° |
| C34 | C33 | C38 | H16 | 0.1° | 0.3° |
| C34 | C33 | C45 | H19 | 0.0° | 0.0° |
| C33 | C38 | C40 | H16 | 180.0° | 180.0° |
| C33 | C38 | C40 | C42 | 0.2° | 0.0° |
| C38 | C33 | C45 | C43 | 0.0° | 0.0° |
| C38 | C33 | C34 | H13 | 90.0° | 89.8° |
| C38 | C33 | C34 | H14 | 150.0° | 30.3° |
| C38 | C33 | C34 | H15 | 30.0° | 150.2° |
| C33 | C38 | C40 | H17 | 179.8° | 180.0° |
| C38 | C33 | C45 | H19 | 180.0° | 179.7° |
| C40 | C38 | C33 | C45 | 0.1° | 0.0° |
| C38 | C40 | C42 | H17 | 180.0° | 180.0° |
| C38 | C40 | C42 | C43 | 0.1° | 0.0° |
| C38 | C40 | C42 | C32 | 179.5° | 180.0° |
| C33 | C45 | C43 | H19 | 180.0° | 179.7° |
| C33 | C45 | C43 | C42 | 0.1° | 0.0° |
| C45 | C33 | C34 | H13 | 90.0° | 90.0° |
| C45 | C33 | C34 | H14 | 30.0° | 150.0° |
| C45 | C33 | C34 | H15 | 150.0° | 30.0° |
| C45 | C33 | C38 | H16 | 179.9° | 180.0° |
| C33 | C45 | C43 | H18 | 179.9° | 179.9° |
| C40 | C42 | C43 | C45 | 0.0° | 0.0° |
| C40 | C42 | C43 | C32 | 179.6° | 180.0° |
| C40 | C42 | C32 | N26 | 2.9° | 179.5° |
| C40 | C42 | C32 | N31 | 178.2° | 0.0° |
| C42 | C40 | C38 | H16 | 179.8° | 180.0° |
| C40 | C42 | C43 | H18 | 180.0° | 179.9° |
| C45 | C43 | C42 | H18 | 180.0° | 179.9° |
| C45 | C43 | C42 | C32 | 179.6° | 180.0° |
| C43 | C42 | C32 | N26 | 176.7° | 0.5° |
| C43 | C42 | C32 | N31 | 2.2° | 180.0° |
| C43 | C42 | C40 | H17 | 179.8° | 180.0° |
| C42 | C43 | C45 | H19 | 179.9° | 179.7° |
| C42 | C32 | N26 | N31 | 179.1° | 179.6° |
| C42 | C32 | N26 | C28 | 179.7° | 179.9° |
| C42 | C32 | N31 | C30 | 179.5° | 180.0° |
| C32 | C42 | C40 | H17 | 0.5° | 0.0° |
| C32 | C42 | C43 | H18 | 0.4° | 0.1° |
| C42 | C32 | N26 | H20 | 0.3° | 0.4° |
| C32 | N26 | C28 | H20 | 180.0° | 179.8° |
| C32 | N26 | C28 | C30 | 0.6° | 0.0° |
| N26 | C32 | N31 | C30 | 0.4° | 0.4° |
| C32 | N26 | C28 | H5 | 179.4° | 179.8° |
| C28 | N26 | C32 | N31 | 0.6° | 0.3° |
| N26 | C28 | C30 | H5 | 180.0° | 179.8° |
| N26 | C28 | C30 | N31 | 0.3° | 0.2° |
| N26 | C28 | C30 | C24 | 179.9° | 179.7° |
| C32 | N31 | C30 | C28 | 0.1° | 0.4° |
| C32 | N31 | C30 | C24 | 179.5° | 179.6° |
| N31 | C32 | N26 | H20 | 179.4° | 179.9° |
| C28 | C30 | N31 | C24 | 179.6° | 180.0° |
| C28 | C30 | C24 | O25 | 31.6° | 5.2° |
| C28 | C30 | C24 | C09 | 148.3° | 174.8° |
| C30 | C28 | N26 | H20 | 179.4° | 179.8° |
| N31 | C30 | C24 | O25 | 148.9° | 174.7° |
| N31 | C30 | C24 | C09 | 31.2° | 5.3° |
| N31 | C30 | C28 | H5 | 179.7° | 180.0° |
| C30 | C24 | O25 | C09 | 179.9° | 180.0° |
| C30 | C24 | C09 | C07 | 29.7° | 6.0° |
| C30 | C24 | C09 | C10 | 149.6° | 174.0° |
| C24 | C30 | C28 | H5 | 0.1° | 0.0° |
| C03 | O02 | C01 | C07 | 24.4° | 0.5° |
| C03 | O02 | C01 | C18 | 156.3° | 180.0° |
| O02 | C03 | H6 | H7 | 120.0° | 120.0° |
| O02 | C03 | H6 | H8 | 120.0° | 120.0° |
| O02 | C03 | H7 | H8 | 120.0° | 120.0° |
| O25 | C24 | C09 | C07 | 150.2° | 174.0° |
| O25 | C24 | C09 | C10 | 30.5° | 6.0° |
| C24 | C09 | C07 | C10 | 179.3° | 180.0° |
| C24 | C09 | C07 | C01 | 179.7° | 179.5° |
| C24 | C09 | C10 | C12 | 179.9° | 179.9° |
| C24 | C09 | C10 | H1 | 0.1° | 0.3° |
| C24 | C09 | C07 | H9 | 0.3° | 0.0° |
| C09 | C07 | C01 | H9 | 180.0° | 179.5° |
| C09 | C07 | C01 | O02 | 179.6° | 179.8° |
| C09 | C07 | C01 | C18 | 0.2° | 0.8° |
| C07 | C09 | C10 | C12 | 0.6° | 0.1° |
| C07 | C09 | C10 | H1 | 179.3° | 179.7° |
| C01 | C07 | C09 | C10 | 0.4° | 0.5° |
| C07 | C01 | O02 | C18 | 179.4° | 179.4° |
| C07 | C01 | C18 | C12 | 0.6° | 0.6° |
| C07 | C01 | C18 | O19 | 179.9° | 180.0° |
| C09 | C10 | C12 | H1 | 180.0° | 179.6° |
| C09 | C10 | C12 | C18 | 0.3° | 0.3° |
| C09 | C10 | C12 | O13 | 179.6° | 179.7° |
| C10 | C09 | C07 | H9 | 179.6° | 180.0° |
| O02 | C01 | C18 | C12 | 180.0° | 180.0° |
| O02 | C01 | C18 | O19 | 0.8° | 0.6° |
| C01 | O02 | C03 | H6 | 180.0° | 60.0° |
| C01 | O02 | C03 | H7 | 60.0° | 60.0° |
| C01 | O02 | C03 | H8 | 60.0° | 179.9° |
| O02 | C01 | C07 | H9 | 0.4° | 0.2° |
| C01 | C18 | C12 | C10 | 0.3° | 0.0° |
| C01 | C18 | C12 | O19 | 179.3° | 179.4° |
| C01 | C18 | C12 | O13 | 179.8° | 180.0° |
| C01 | C18 | O19 | C20 | 94.1° | 90.0° |
| C18 | C01 | C07 | H9 | 179.7° | 179.6° |
| C10 | C12 | C18 | O13 | 179.9° | 180.0° |
| C10 | C12 | C18 | O19 | 179.6° | 179.4° |
| C10 | C12 | O13 | C14 | 13.5° | 0.0° |
| C12 | C18 | O19 | C20 | 85.1° | 90.6° |
| C18 | C12 | O13 | C14 | 166.6° | 180.0° |
| C18 | C12 | C10 | H1 | 179.7° | 180.0° |
| O19 | C18 | C12 | O13 | 0.5° | 0.6° |
| C18 | O19 | C20 | H2 | 180.0° | 180.0° |
| C18 | O19 | C20 | H3 | 60.0° | 60.0° |
| C18 | O19 | C20 | H4 | 60.0° | 60.0° |
| O13 | C12 | C10 | H1 | 0.4° | 0.1° |
| C12 | O13 | C14 | H10 | 180.0° | 60.0° |
| C12 | O13 | C14 | H11 | 60.0° | 60.0° |
| C12 | O13 | C14 | H12 | 60.0° | 180.0° |
| O19 | C20 | H2 | H3 | 120.0° | 120.0° |
| O19 | C20 | H2 | H4 | 120.0° | 119.9° |
| O19 | C20 | H3 | H4 | 120.0° | 120.0° |
| O13 | C14 | H10 | H11 | 120.0° | 120.0° |
| O13 | C14 | H10 | H12 | 120.0° | 120.0° |
| O13 | C14 | H11 | H12 | 120.0° | 120.0° |
| H2 | C20 | H3 | H4 | 120.0° | 120.0° |
| H5 | C28 | N26 | H20 | 0.6° | 0.0° |
| H6 | C03 | H7 | H8 | 120.0° | 119.9° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H13 | C34 | H14 | H15 | 120.0° | 120.0° |
| H16 | C38 | C40 | H17 | 0.2° | 0.0° |
| H18 | C43 | C45 | H19 | 0.1° | 0.2° |
