65U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.51Å | 1.50Å | |
| C30 | C33 | sing | 1.51Å | 1.51Å | |
| O44 | C29 | sing | 1.34Å | 1.35Å | Aromatic |
| O44 | N45 | sing | 1.21Å | 1.42Å | Aromatic |
| C29 | C27 | doub | 1.35Å | 1.34Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| N45 | C26 | doub | 1.31Å | 1.32Å | Aromatic |
| C33 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.42Å | 1.39Å | Aromatic |
| C36 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.48Å | 1.48Å | |
| C42 | C40 | doub | 1.38Å | 1.38Å | Aromatic |
| O47 | C46 | doub | 1.21Å | 1.22Å | |
| C24 | N22 | sing | 1.35Å | 1.35Å | |
| C24 | O25 | doub | 1.22Å | 1.24Å | |
| N22 | C20 | sing | 1.47Å | 1.46Å | |
| C38 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | N05 | sing | 1.35Å | 1.37Å | |
| C46 | C20 | sing | 1.51Å | 1.53Å | |
| C01 | N05 | sing | 1.46Å | 1.46Å | |
| N05 | C06 | sing | 1.40Å | 1.43Å | |
| C20 | C17 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | O16 | sing | 1.43Å | 1.44Å | |
| C15 | O16 | sing | 1.36Å | 1.38Å | |
| C15 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H41 | sing | 1.08Å | 1.08Å | |
| C42 | H43 | sing | 1.08Å | 1.08Å | |
| C36 | H37 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H28 | sing | 1.08Å | 1.08Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| N22 | H23 | sing | 0.97Å | 1.00Å | |
| C34 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C33 | 113.2° | 109.4° |
| C30 | C29 | O44 | 116.6° | 126.6° |
| C30 | C29 | C27 | 133.7° | 126.7° |
| C29 | C30 | H32 | 108.5° | 109.4° |
| C29 | C30 | H31 | 108.5° | 109.5° |
| C30 | C33 | C34 | 120.4° | 120.0° |
| C30 | C33 | C42 | 120.5° | 120.0° |
| C33 | C30 | H32 | 108.5° | 109.5° |
| C33 | C30 | H31 | 108.5° | 109.5° |
| C29 | O44 | N45 | 108.3° | 111.9° |
| O44 | C29 | C27 | 109.7° | 106.6° |
| O44 | N45 | C26 | 104.3° | 111.4° |
| C29 | C27 | C26 | 105.5° | 104.0° |
| C29 | C27 | H28 | 127.3° | 128.0° |
| C33 | C34 | C36 | 120.7° | 120.0° |
| C34 | C33 | C42 | 118.4° | 119.9° |
| C33 | C34 | H35 | 119.6° | 120.0° |
| C34 | C36 | C38 | 120.2° | 120.0° |
| C34 | C36 | H37 | 119.9° | 120.0° |
| C36 | C34 | H35 | 119.7° | 120.0° |
| N45 | C26 | C27 | 112.3° | 106.1° |
| N45 | C26 | C24 | 121.0° | 127.0° |
| C33 | C42 | C40 | 120.8° | 120.0° |
| C33 | C42 | H43 | 119.6° | 119.9° |
| C27 | C26 | C24 | 126.7° | 126.9° |
| C26 | C27 | H28 | 127.2° | 128.0° |
| C36 | C38 | C40 | 119.7° | 120.0° |
| C36 | C38 | H39 | 120.2° | 120.0° |
| C38 | C36 | H37 | 119.9° | 120.0° |
| C26 | C24 | N22 | 116.4° | 120.0° |
| C26 | C24 | O25 | 120.6° | 120.0° |
| C42 | C40 | C38 | 120.2° | 120.0° |
| C42 | C40 | H41 | 119.9° | 120.0° |
| C40 | C42 | H43 | 119.6° | 120.1° |
| O47 | C46 | N05 | 121.7° | 120.2° |
| O47 | C46 | C20 | 120.1° | 120.1° |
| N22 | C24 | O25 | 123.0° | 120.0° |
| C24 | N22 | C20 | 120.0° | 120.0° |
| C24 | N22 | H23 | 120.0° | 120.1° |
| N22 | C20 | C46 | 111.9° | 109.3° |
| N22 | C20 | C17 | 111.4° | 109.4° |
| N22 | C20 | H21 | 108.1° | 109.4° |
| C20 | N22 | H23 | 120.0° | 119.9° |
| C40 | C38 | H39 | 120.2° | 120.0° |
| C38 | C40 | H41 | 119.9° | 120.0° |
| N05 | C46 | C20 | 118.2° | 119.7° |
| C46 | N05 | C01 | 117.5° | 120.3° |
| C46 | N05 | C06 | 123.3° | 119.3° |
| C46 | C20 | C17 | 111.0° | 110.1° |
| C46 | C20 | H21 | 107.2° | 109.4° |
| C01 | N05 | C06 | 118.6° | 120.4° |
| N05 | C01 | H04 | 109.5° | 109.5° |
| N05 | C01 | H03 | 109.5° | 109.5° |
| N05 | C01 | H02 | 109.5° | 109.5° |
| N05 | C06 | C07 | 119.2° | 120.6° |
| N05 | C06 | C15 | 121.9° | 119.3° |
| C20 | C17 | O16 | 118.9° | 110.4° |
| C20 | C17 | H19 | 107.1° | 109.4° |
| C20 | C17 | H18 | 107.1° | 109.1° |
| C17 | C20 | H21 | 107.1° | 109.3° |
| C06 | C07 | C09 | 119.8° | 119.9° |
| C07 | C06 | C15 | 118.9° | 120.0° |
| C06 | C07 | H08 | 120.1° | 120.1° |
| C07 | C09 | C11 | 120.6° | 120.1° |
| C09 | C07 | H08 | 120.1° | 120.0° |
| C07 | C09 | H10 | 119.7° | 120.0° |
| C06 | C15 | O16 | 122.5° | 119.7° |
| C06 | C15 | C13 | 121.0° | 119.8° |
| C09 | C11 | C13 | 120.4° | 120.3° |
| C09 | C11 | H12 | 119.9° | 119.9° |
| C11 | C09 | H10 | 119.7° | 119.9° |
| C17 | O16 | C15 | 116.3° | 117.2° |
| O16 | C17 | H19 | 107.1° | 109.3° |
| O16 | C17 | H18 | 107.1° | 109.3° |
| O16 | C15 | C13 | 116.4° | 120.5° |
| C15 | C13 | C11 | 119.3° | 119.9° |
| C15 | C13 | H14 | 120.3° | 120.1° |
| C11 | C13 | H14 | 120.4° | 120.0° |
| C13 | C11 | H12 | 119.8° | 119.9° |
| H19 | C17 | H18 | 109.5° | 109.3° |
| H32 | C30 | H31 | 109.5° | 109.5° |
| H04 | C01 | H03 | 109.4° | 109.4° |
| H04 | C01 | H02 | 109.4° | 109.4° |
| H03 | C01 | H02 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C33 | H32 | 120.6° | 119.9° |
| C29 | C30 | C33 | H31 | 120.6° | 120.0° |
| C30 | C29 | O44 | C27 | 178.6° | 179.7° |
| C30 | C29 | O44 | N45 | 179.5° | 179.8° |
| C29 | C30 | C33 | C34 | 71.6° | 89.7° |
| C29 | C30 | C33 | C42 | 98.4° | 90.1° |
| C30 | C29 | C27 | C26 | 178.7° | 180.0° |
| C29 | C30 | H32 | H31 | 118.3° | 120.0° |
| C30 | C29 | C27 | H28 | 1.3° | 0.0° |
| C33 | C30 | C29 | O44 | 166.2° | 90.4° |
| C33 | C30 | C29 | C27 | 12.0° | 90.0° |
| C30 | C33 | C34 | C42 | 170.2° | 179.8° |
| C30 | C33 | C34 | C36 | 175.1° | 179.8° |
| C30 | C33 | C42 | C40 | 175.3° | 180.0° |
| C30 | C33 | C42 | H43 | 4.7° | 0.1° |
| C33 | C30 | H32 | H31 | 118.3° | 120.1° |
| C30 | C33 | C34 | H35 | 4.9° | 0.2° |
| C29 | O44 | N45 | C26 | 1.0° | 0.5° |
| O44 | C29 | C27 | C26 | 0.4° | 0.3° |
| O44 | C29 | C30 | H32 | 73.3° | 149.7° |
| O44 | C29 | C30 | H31 | 45.6° | 29.7° |
| O44 | C29 | C27 | H28 | 179.6° | 179.7° |
| N45 | O44 | C29 | C27 | 0.9° | 0.5° |
| O44 | N45 | C26 | C27 | 0.8° | 0.3° |
| O44 | N45 | C26 | C24 | 179.5° | 179.7° |
| C29 | C27 | C26 | N45 | 0.3° | 0.0° |
| C29 | C27 | C26 | H28 | 180.0° | 180.0° |
| C29 | C27 | C26 | C24 | 178.9° | 180.0° |
| C27 | C29 | C30 | H32 | 108.5° | 30.0° |
| C27 | C29 | C30 | H31 | 132.6° | 150.0° |
| C33 | C34 | C36 | H35 | 180.0° | 180.0° |
| C33 | C34 | C36 | C38 | 2.4° | 0.6° |
| C34 | C33 | C42 | C40 | 5.0° | 0.2° |
| C34 | C33 | C42 | H43 | 175.0° | 179.7° |
| C33 | C34 | C36 | H37 | 177.6° | 179.7° |
| C34 | C33 | C30 | H32 | 48.9° | 30.2° |
| C34 | C33 | C30 | H31 | 167.8° | 150.3° |
| C36 | C34 | C33 | C42 | 4.8° | 0.0° |
| C34 | C36 | C38 | H37 | 180.0° | 179.2° |
| C34 | C36 | C38 | C40 | 0.1° | 0.9° |
| C34 | C36 | C38 | H39 | 179.9° | 179.2° |
| N45 | C26 | C27 | C24 | 178.6° | 180.0° |
| N45 | C26 | C24 | N22 | 14.4° | 0.0° |
| N45 | C26 | C24 | O25 | 167.1° | 180.0° |
| N45 | C26 | C27 | H28 | 179.7° | 180.0° |
| C33 | C42 | C40 | H43 | 180.0° | 179.9° |
| C33 | C42 | C40 | C38 | 2.8° | 0.1° |
| C33 | C42 | C40 | H41 | 177.2° | 179.4° |
| C42 | C33 | C30 | H32 | 141.0° | 150.0° |
| C42 | C33 | C30 | H31 | 22.2° | 29.9° |
| C42 | C33 | C34 | H35 | 175.2° | 180.0° |
| C27 | C26 | C24 | N22 | 167.1° | 180.0° |
| C27 | C26 | C24 | O25 | 11.4° | 0.0° |
| C36 | C38 | C40 | C42 | 0.3° | 0.6° |
| C36 | C38 | C40 | H39 | 180.0° | 179.9° |
| C36 | C38 | C40 | H41 | 179.7° | 180.0° |
| C38 | C36 | C34 | H35 | 177.6° | 179.4° |
| C26 | C24 | N22 | O25 | 178.5° | 180.0° |
| C26 | C24 | N22 | C20 | 179.0° | 180.0° |
| C24 | C26 | C27 | H28 | 1.1° | 0.0° |
| C26 | C24 | N22 | H23 | 1.0° | 0.1° |
| C42 | C40 | C38 | H41 | 180.0° | 179.4° |
| C42 | C40 | C38 | H39 | 179.7° | 179.4° |
| O47 | C46 | C20 | N22 | 12.8° | 14.6° |
| O47 | C46 | N05 | C20 | 179.5° | 180.0° |
| O47 | C46 | N05 | C01 | 3.5° | 3.5° |
| O47 | C46 | N05 | C06 | 174.6° | 176.4° |
| O47 | C46 | C20 | C17 | 112.3° | 105.6° |
| O47 | C46 | C20 | H21 | 131.1° | 134.3° |
| C24 | N22 | C20 | H23 | 180.0° | 179.9° |
| C24 | N22 | C20 | C46 | 157.5° | 84.4° |
| C24 | N22 | C20 | C17 | 77.7° | 155.0° |
| C24 | N22 | C20 | H21 | 39.8° | 35.3° |
| O25 | C24 | N22 | C20 | 0.5° | 0.0° |
| O25 | C24 | N22 | H23 | 179.5° | 179.9° |
| N22 | C20 | C46 | N05 | 166.7° | 165.5° |
| N22 | C20 | C46 | C17 | 125.1° | 120.2° |
| N22 | C20 | C46 | H21 | 118.3° | 119.7° |
| N22 | C20 | C17 | H21 | 118.0° | 119.7° |
| N22 | C20 | C17 | O16 | 167.3° | 164.0° |
| N22 | C20 | C17 | H19 | 71.4° | 75.7° |
| N22 | C20 | C17 | H18 | 46.0° | 43.9° |
| C38 | C40 | C42 | H43 | 177.2° | 180.0° |
| C40 | C38 | C36 | H37 | 179.9° | 180.0° |
| C46 | N05 | C01 | C06 | 171.5° | 180.0° |
| N05 | C46 | C20 | C17 | 68.2° | 74.3° |
| C46 | N05 | C06 | C07 | 136.3° | 131.4° |
| C46 | N05 | C06 | C15 | 44.9° | 48.7° |
| N05 | C46 | C20 | H21 | 48.4° | 45.8° |
| C46 | N05 | C01 | H04 | 180.0° | 90.0° |
| C46 | N05 | C01 | H03 | 60.0° | 30.0° |
| C46 | N05 | C01 | H02 | 60.0° | 150.0° |
| C20 | C46 | N05 | C01 | 177.0° | 176.5° |
| C20 | C46 | N05 | C06 | 5.9° | 3.5° |
| C46 | C20 | C17 | H21 | 116.6° | 120.1° |
| C46 | C20 | C17 | O16 | 42.0° | 43.9° |
| C46 | C20 | C17 | H19 | 163.3° | 164.2° |
| C46 | C20 | C17 | H18 | 79.4° | 76.3° |
| C46 | C20 | N22 | H23 | 22.5° | 95.6° |
| C01 | N05 | C06 | C07 | 52.7° | 48.6° |
| C01 | N05 | C06 | C15 | 126.1° | 131.3° |
| N05 | C01 | H04 | H03 | 120.0° | 120.1° |
| N05 | C01 | H04 | H02 | 120.0° | 120.0° |
| N05 | C01 | H03 | H02 | 120.0° | 120.0° |
| N05 | C06 | C07 | C15 | 178.8° | 179.9° |
| N05 | C06 | C07 | C09 | 178.9° | 180.0° |
| N05 | C06 | C15 | O16 | 0.5° | 0.5° |
| N05 | C06 | C15 | C13 | 179.3° | 179.7° |
| C06 | N05 | C01 | H04 | 8.5° | 90.0° |
| C06 | N05 | C01 | H03 | 111.5° | 150.0° |
| C06 | N05 | C01 | H02 | 128.5° | 30.0° |
| N05 | C06 | C07 | H08 | 1.1° | 0.3° |
| C20 | C17 | O16 | H19 | 121.3° | 120.4° |
| C20 | C17 | O16 | H18 | 121.3° | 120.1° |
| C20 | C17 | O16 | C15 | 38.2° | 43.8° |
| C20 | C17 | H19 | H18 | 115.8° | 119.4° |
| C17 | C20 | N22 | H23 | 102.3° | 25.0° |
| C06 | C07 | C09 | H08 | 180.0° | 179.8° |
| C06 | C07 | C09 | C11 | 1.2° | 0.3° |
| C07 | C06 | C15 | O16 | 179.3° | 179.5° |
| C07 | C06 | C15 | C13 | 1.9° | 0.3° |
| C06 | C07 | C09 | H10 | 178.8° | 180.0° |
| C09 | C07 | C06 | C15 | 0.1° | 0.1° |
| C07 | C09 | C11 | H10 | 180.0° | 179.7° |
| C07 | C09 | C11 | C13 | 0.8° | 0.2° |
| C07 | C09 | C11 | H12 | 179.2° | 179.9° |
| C06 | C15 | O16 | C17 | 64.8° | 75.3° |
| C06 | C15 | O16 | C13 | 178.9° | 179.8° |
| C06 | C15 | C13 | C11 | 2.4° | 0.4° |
| C06 | C15 | C13 | H14 | 177.6° | 179.8° |
| C15 | C06 | C07 | H08 | 179.9° | 179.8° |
| C09 | C11 | C13 | C15 | 1.0° | 0.2° |
| C09 | C11 | C13 | H12 | 180.0° | 180.0° |
| C09 | C11 | C13 | H14 | 178.9° | 180.0° |
| C11 | C09 | C07 | H08 | 178.8° | 180.0° |
| C17 | O16 | C15 | C13 | 114.0° | 104.5° |
| O16 | C17 | H19 | H18 | 115.7° | 119.6° |
| O16 | C17 | C20 | H21 | 74.7° | 76.3° |
| O16 | C15 | C13 | C11 | 178.7° | 179.4° |
| O16 | C15 | C13 | H14 | 1.3° | 0.4° |
| C15 | O16 | C17 | H19 | 83.1° | 76.6° |
| C15 | O16 | C17 | H18 | 159.5° | 163.9° |
| C15 | C13 | C11 | H14 | 180.0° | 179.8° |
| C15 | C13 | C11 | H12 | 179.0° | 179.8° |
| C13 | C11 | C09 | H10 | 179.2° | 179.9° |
| H39 | C38 | C40 | H41 | 0.3° | 0.1° |
| H39 | C38 | C36 | H37 | 0.1° | 0.0° |
| H41 | C40 | C42 | H43 | 2.8° | 0.6° |
| H37 | C36 | C34 | H35 | 2.4° | 0.2° |
| H14 | C13 | C11 | H12 | 1.0° | 0.0° |
| H12 | C11 | C09 | H10 | 0.8° | 0.1° |
| H19 | C17 | C20 | H21 | 46.6° | 44.0° |
| H18 | C17 | C20 | H21 | 164.0° | 163.6° |
| H21 | C20 | N22 | H23 | 140.2° | 144.7° |
| H04 | C01 | H03 | H02 | 119.9° | 119.9° |
| H08 | C07 | C09 | H10 | 1.2° | 0.2° |
