Y39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAM | doub | 1.21Å | 1.24Å | |
| CAO | CAL | sing | 1.53Å | 1.48Å | |
| CAO | CAM | sing | 1.51Å | 1.53Å | |
| CAO | CAN | sing | 1.53Å | 1.53Å | |
| CAL | CAN | sing | 1.53Å | 1.52Å | |
| CAM | OAB | sing | 1.34Å | 1.24Å | |
| CAK | CAN | sing | 1.53Å | 1.53Å | |
| CAK | CAJ | sing | 1.53Å | 1.53Å | |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAI | CAH | sing | 1.53Å | 1.53Å | |
| CAG | CAH | sing | 1.53Å | 1.53Å | |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| CAF | CAE | sing | 1.53Å | 1.53Å | |
| CAD | CAE | sing | 1.53Å | 1.52Å | |
| CAD | CAA | sing | 1.53Å | 1.52Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAG | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAF | H16 | sing | 1.09Å | 1.10Å | |
| CAF | H17 | sing | 1.09Å | 1.10Å | |
| CAE | H18 | sing | 1.09Å | 1.10Å | |
| CAE | H19 | sing | 1.09Å | 1.10Å | |
| CAD | H20 | sing | 1.09Å | 1.10Å | |
| CAD | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CAA | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAM | CAO | 116.7° | 120.0° |
| OAC | CAM | OAB | 125.8° | 120.0° |
| CAL | CAO | CAM | 111.9° | 117.5° |
| CAL | CAO | CAN | 60.5° | 60.0° |
| CAO | CAL | CAN | 61.2° | 60.0° |
| CAL | CAO | H2 | 118.2° | 117.5° |
| CAO | CAL | H3 | 119.8° | 117.5° |
| CAO | CAL | H4 | 119.8° | 117.5° |
| CAM | CAO | CAN | 118.8° | 117.5° |
| CAO | CAM | OAB | 117.4° | 120.1° |
| CAM | CAO | H2 | 117.4° | 115.5° |
| CAO | CAN | CAL | 58.4° | 60.0° |
| CAO | CAN | CAK | 112.1° | 117.4° |
| CAN | CAO | H2 | 117.4° | 117.5° |
| CAO | CAN | H5 | 119.7° | 117.4° |
| CAL | CAN | CAK | 112.7° | 117.5° |
| CAN | CAL | H3 | 119.8° | 117.5° |
| CAN | CAL | H4 | 119.8° | 117.4° |
| CAL | CAN | H5 | 119.9° | 117.5° |
| CAM | OAB | H1 | 109.5° | 117.1° |
| CAN | CAK | CAJ | 112.2° | 109.4° |
| CAK | CAN | H5 | 119.5° | 115.6° |
| CAN | CAK | H6 | 108.8° | 109.5° |
| CAN | CAK | H7 | 108.8° | 109.5° |
| CAK | CAJ | CAI | 108.1° | 109.5° |
| CAJ | CAK | H6 | 108.8° | 109.4° |
| CAJ | CAK | H7 | 108.8° | 109.5° |
| CAK | CAJ | H8 | 109.8° | 109.5° |
| CAK | CAJ | H9 | 109.8° | 109.5° |
| CAJ | CAI | CAH | 110.6° | 109.4° |
| CAI | CAJ | H8 | 109.8° | 109.4° |
| CAI | CAJ | H9 | 109.8° | 109.5° |
| CAJ | CAI | H10 | 109.2° | 109.4° |
| CAJ | CAI | H11 | 109.2° | 109.5° |
| CAI | CAH | CAG | 109.3° | 109.4° |
| CAH | CAI | H10 | 109.2° | 109.5° |
| CAH | CAI | H11 | 109.1° | 109.5° |
| CAI | CAH | H12 | 109.5° | 109.5° |
| CAI | CAH | H13 | 109.5° | 109.5° |
| CAH | CAG | CAF | 110.8° | 109.5° |
| CAG | CAH | H12 | 109.5° | 109.4° |
| CAG | CAH | H13 | 109.5° | 109.5° |
| CAH | CAG | H14 | 109.1° | 109.4° |
| CAH | CAG | H15 | 109.2° | 109.5° |
| CAG | CAF | CAE | 109.9° | 109.4° |
| CAF | CAG | H14 | 109.2° | 109.5° |
| CAF | CAG | H15 | 109.1° | 109.5° |
| CAG | CAF | H16 | 109.4° | 109.5° |
| CAG | CAF | H17 | 109.4° | 109.5° |
| CAF | CAE | CAD | 108.7° | 109.4° |
| CAE | CAF | H16 | 109.4° | 109.5° |
| CAE | CAF | H17 | 109.3° | 109.5° |
| CAF | CAE | H18 | 109.6° | 109.5° |
| CAF | CAE | H19 | 109.7° | 109.5° |
| CAE | CAD | CAA | 109.8° | 109.5° |
| CAD | CAE | H18 | 109.7° | 109.5° |
| CAD | CAE | H19 | 109.7° | 109.5° |
| CAE | CAD | H20 | 109.4° | 109.5° |
| CAE | CAD | H21 | 109.4° | 109.5° |
| CAA | CAD | H20 | 109.4° | 109.5° |
| CAA | CAD | H21 | 109.4° | 109.5° |
| CAD | CAA | H22 | 109.5° | 109.5° |
| CAD | CAA | H23 | 109.5° | 109.5° |
| CAD | CAA | H24 | 109.4° | 109.5° |
| H3 | CAL | H4 | 109.4° | 115.6° |
| H6 | CAK | H7 | 109.5° | 109.5° |
| H8 | CAJ | H9 | 109.5° | 109.5° |
| H10 | CAI | H11 | 109.5° | 109.5° |
| H12 | CAH | H13 | 109.4° | 109.5° |
| H14 | CAG | H15 | 109.4° | 109.5° |
| H16 | CAF | H17 | 109.5° | 109.5° |
| H18 | CAE | H19 | 109.5° | 109.5° |
| H20 | CAD | H21 | 109.5° | 109.4° |
| H22 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H24 | 109.5° | 109.5° |
| H23 | CAA | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAM | CAO | CAL | 124.0° | 68.6° |
| OAC | CAM | CAO | OAB | 177.5° | 180.0° |
| OAC | CAM | CAO | CAN | 168.7° | 0.0° |
| OAC | CAM | OAB | H1 | 0.0° | 0.0° |
| OAC | CAM | CAO | H2 | 17.5° | 145.8° |
| CAL | CAO | CAM | CAN | 67.4° | 68.6° |
| CAL | CAO | CAM | H2 | 141.5° | 145.6° |
| CAL | CAO | CAN | H2 | 108.6° | 107.5° |
| CAO | CAL | CAN | H3 | 109.8° | 107.5° |
| CAO | CAL | CAN | H4 | 109.8° | 107.5° |
| CAL | CAO | CAM | OAB | 53.5° | 111.3° |
| CAO | CAL | CAN | CAK | 102.8° | 107.4° |
| CAO | CAL | H3 | H4 | 144.1° | 145.8° |
| CAL | CAO | CAN | H5 | 108.8° | 107.5° |
| CAM | CAO | CAN | H2 | 151.2° | 145.1° |
| CAM | CAO | CAN | CAK | 156.0° | 145.0° |
| CAO | CAM | OAB | H1 | 177.3° | 180.0° |
| CAM | CAO | CAL | H3 | 138.5° | 145.0° |
| CAM | CAO | CAL | H4 | 1.9° | 0.1° |
| CAM | CAO | CAN | H5 | 8.6° | 0.1° |
| CAN | CAO | CAM | OAB | 13.8° | 180.0° |
| CAO | CAN | CAK | H5 | 147.4° | 145.6° |
| CAO | CAN | CAK | CAJ | 178.8° | 175.0° |
| CAO | CAN | CAK | H6 | 60.7° | 55.0° |
| CAO | CAN | CAK | H7 | 58.4° | 65.1° |
| CAL | CAN | CAK | H5 | 148.9° | 145.8° |
| CAL | CAN | CAK | CAJ | 115.2° | 116.4° |
| CAN | CAL | H3 | H4 | 144.1° | 145.6° |
| CAL | CAN | CAK | H6 | 124.4° | 123.6° |
| CAL | CAN | CAK | H7 | 5.2° | 3.5° |
| OAB | CAM | CAO | H2 | 165.0° | 34.3° |
| CAN | CAK | CAJ | H6 | 120.4° | 120.0° |
| CAN | CAK | CAJ | H7 | 120.4° | 120.0° |
| CAN | CAK | CAJ | CAI | 179.1° | 180.0° |
| CAK | CAN | CAO | H2 | 4.8° | 0.0° |
| CAK | CAN | CAL | H3 | 7.0° | 0.1° |
| CAK | CAN | CAL | H4 | 147.4° | 145.1° |
| CAN | CAK | H6 | H7 | 118.7° | 120.1° |
| CAN | CAK | CAJ | H8 | 61.1° | 60.0° |
| CAN | CAK | CAJ | H9 | 59.3° | 60.0° |
| CAK | CAJ | CAI | H8 | 119.8° | 120.0° |
| CAK | CAJ | CAI | H9 | 119.8° | 120.0° |
| CAK | CAJ | CAI | CAH | 147.4° | 180.0° |
| CAJ | CAK | CAN | H5 | 33.7° | 29.4° |
| CAJ | CAK | H6 | H7 | 118.7° | 120.0° |
| CAK | CAJ | H8 | H9 | 120.6° | 120.0° |
| CAK | CAJ | CAI | H10 | 27.2° | 60.0° |
| CAK | CAJ | CAI | H11 | 92.5° | 60.0° |
| CAJ | CAI | CAH | H10 | 120.2° | 119.9° |
| CAJ | CAI | CAH | H11 | 120.2° | 120.0° |
| CAJ | CAI | CAH | CAG | 176.3° | 180.0° |
| CAI | CAJ | CAK | H6 | 58.7° | 60.0° |
| CAI | CAJ | CAK | H7 | 60.5° | 60.0° |
| CAI | CAJ | H8 | H9 | 120.6° | 120.0° |
| CAJ | CAI | H10 | H11 | 119.5° | 120.0° |
| CAJ | CAI | CAH | H12 | 63.7° | 60.1° |
| CAJ | CAI | CAH | H13 | 56.3° | 60.0° |
| CAI | CAH | CAG | H12 | 120.0° | 120.0° |
| CAI | CAH | CAG | H13 | 120.0° | 120.0° |
| CAI | CAH | CAG | CAF | 139.2° | 180.0° |
| CAH | CAI | CAJ | H8 | 92.8° | 60.0° |
| CAH | CAI | CAJ | H9 | 27.6° | 60.0° |
| CAH | CAI | H10 | H11 | 119.4° | 120.0° |
| CAI | CAH | H12 | H13 | 120.1° | 120.0° |
| CAI | CAH | CAG | H14 | 100.5° | 60.0° |
| CAI | CAH | CAG | H15 | 19.0° | 60.0° |
| CAH | CAG | CAF | H14 | 120.2° | 120.0° |
| CAH | CAG | CAF | H15 | 120.2° | 120.0° |
| CAH | CAG | CAF | CAE | 98.2° | 180.0° |
| CAG | CAH | CAI | H10 | 56.1° | 60.1° |
| CAG | CAH | CAI | H11 | 63.5° | 60.0° |
| CAG | CAH | H12 | H13 | 120.1° | 120.0° |
| CAH | CAG | H14 | H15 | 119.4° | 120.0° |
| CAH | CAG | CAF | H16 | 141.8° | 60.1° |
| CAH | CAG | CAF | H17 | 21.9° | 60.0° |
| CAG | CAF | CAE | H16 | 120.1° | 120.0° |
| CAG | CAF | CAE | H17 | 120.1° | 120.0° |
| CAG | CAF | CAE | CAD | 78.5° | 180.0° |
| CAF | CAG | CAH | H12 | 19.3° | 60.0° |
| CAF | CAG | CAH | H13 | 100.8° | 60.0° |
| CAF | CAG | H14 | H15 | 119.4° | 120.0° |
| CAG | CAF | H16 | H17 | 119.8° | 120.0° |
| CAG | CAF | CAE | H18 | 161.6° | 60.0° |
| CAG | CAF | CAE | H19 | 41.4° | 60.0° |
| CAF | CAE | CAD | H18 | 119.9° | 120.0° |
| CAF | CAE | CAD | H19 | 119.9° | 120.0° |
| CAF | CAE | CAD | CAA | 144.7° | 180.0° |
| CAE | CAF | CAG | H14 | 22.1° | 60.0° |
| CAE | CAF | CAG | H15 | 141.6° | 60.0° |
| CAE | CAF | H16 | H17 | 119.8° | 120.0° |
| CAF | CAE | H18 | H19 | 120.3° | 120.0° |
| CAF | CAE | CAD | H20 | 95.2° | 60.0° |
| CAF | CAE | CAD | H21 | 24.7° | 60.0° |
| CAE | CAD | CAA | H20 | 120.1° | 120.0° |
| CAE | CAD | CAA | H21 | 120.0° | 120.0° |
| CAD | CAE | CAF | H16 | 41.6° | 60.0° |
| CAD | CAE | CAF | H17 | 161.4° | 60.0° |
| CAD | CAE | H18 | H19 | 120.4° | 120.0° |
| CAE | CAD | H20 | H21 | 119.9° | 120.0° |
| CAE | CAD | CAA | H22 | 180.0° | 180.0° |
| CAE | CAD | CAA | H23 | 60.0° | 60.0° |
| CAE | CAD | CAA | H24 | 60.0° | 60.0° |
| CAA | CAD | CAE | H18 | 24.9° | 60.0° |
| CAA | CAD | CAE | H19 | 95.4° | 60.0° |
| CAA | CAD | H20 | H21 | 119.9° | 120.0° |
| CAD | CAA | H22 | H23 | 120.0° | 120.0° |
| CAD | CAA | H22 | H24 | 120.0° | 120.0° |
| CAD | CAA | H23 | H24 | 119.9° | 120.0° |
| H2 | CAO | CAL | H3 | 2.6° | 0.1° |
| H2 | CAO | CAL | H4 | 143.0° | 145.0° |
| H2 | CAO | CAN | H5 | 142.5° | 145.0° |
| H3 | CAL | CAN | H5 | 141.8° | 145.1° |
| H4 | CAL | CAN | H5 | 1.4° | 0.1° |
| H5 | CAN | CAK | H6 | 86.7° | 90.6° |
| H5 | CAN | CAK | H7 | 154.2° | 149.3° |
| H6 | CAK | CAJ | H8 | 178.4° | 180.0° |
| H6 | CAK | CAJ | H9 | 61.1° | 60.0° |
| H7 | CAK | CAJ | H8 | 59.3° | 59.9° |
| H7 | CAK | CAJ | H9 | 179.7° | 180.0° |
| H8 | CAJ | CAI | H10 | 147.0° | 180.0° |
| H8 | CAJ | CAI | H11 | 27.3° | 60.0° |
| H9 | CAJ | CAI | H10 | 92.6° | 60.0° |
| H9 | CAJ | CAI | H11 | 147.7° | 180.0° |
| H10 | CAI | CAH | H12 | 176.1° | 180.0° |
| H10 | CAI | CAH | H13 | 63.9° | 60.0° |
| H11 | CAI | CAH | H12 | 56.4° | 60.0° |
| H11 | CAI | CAH | H13 | 176.5° | 180.0° |
| H12 | CAH | CAG | H14 | 139.5° | 180.0° |
| H12 | CAH | CAG | H15 | 100.9° | 60.0° |
| H13 | CAH | CAG | H14 | 19.5° | 60.0° |
| H13 | CAH | CAG | H15 | 139.0° | 180.0° |
| H14 | CAG | CAF | H16 | 98.0° | 180.0° |
| H14 | CAG | CAF | H17 | 142.1° | 59.9° |
| H15 | CAG | CAF | H16 | 21.5° | 60.0° |
| H15 | CAG | CAF | H17 | 98.3° | 180.0° |
| H16 | CAF | CAE | H18 | 78.3° | 180.0° |
| H16 | CAF | CAE | H19 | 161.4° | 59.9° |
| H17 | CAF | CAE | H18 | 41.5° | 59.9° |
| H17 | CAF | CAE | H19 | 78.7° | 180.0° |
| H18 | CAE | CAD | H20 | 145.0° | 179.9° |
| H18 | CAE | CAD | H21 | 95.1° | 60.0° |
| H19 | CAE | CAD | H20 | 24.7° | 60.0° |
| H19 | CAE | CAD | H21 | 144.6° | 180.0° |
| H20 | CAD | CAA | H22 | 59.9° | 59.9° |
| H20 | CAD | CAA | H23 | 180.0° | 180.0° |
| H20 | CAD | CAA | H24 | 60.1° | 60.1° |
| H21 | CAD | CAA | H22 | 60.0° | 60.0° |
| H21 | CAD | CAA | H23 | 60.0° | 60.1° |
| H21 | CAD | CAA | H24 | 180.0° | 180.0° |
| H22 | CAA | H23 | H24 | 120.0° | 120.0° |
