CWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAN | doub | 1.21Å | 1.26Å | |
| NAB | CAO | sing | 1.47Å | 1.47Å | |
| OAF | CAN | sing | 1.34Å | 1.26Å | |
| CAN | CAL | sing | 1.51Å | 1.52Å | |
| CAO | CAA | sing | 1.53Å | 1.51Å | |
| CAO | CAP | sing | 1.53Å | 1.57Å | |
| CAL | CAP | sing | 1.53Å | 1.51Å | |
| CAP | CAK | sing | 1.53Å | 1.53Å | |
| CAK | CAI | sing | 1.53Å | 1.51Å | |
| CAI | CAG | sing | 1.53Å | 1.50Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | CAM | sing | 1.51Å | 1.52Å | |
| CAM | OAE | doub | 1.21Å | 1.24Å | |
| CAM | OAC | sing | 1.34Å | 1.25Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| NAB | H9 | sing | 1.01Å | 1.00Å | |
| NAB | H10 | sing | 1.01Å | 1.00Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAK | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAI | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| CAG | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.09Å | 1.10Å | |
| CAH | H19 | sing | 1.09Å | 1.10Å | |
| CAJ | H20 | sing | 1.09Å | 1.10Å | |
| CAJ | H21 | sing | 1.09Å | 1.10Å | |
| OAC | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAN | OAF | 127.3° | 120.0° |
| OAD | CAN | CAL | 117.5° | 120.0° |
| NAB | CAO | CAA | 107.5° | 109.4° |
| NAB | CAO | CAP | 116.3° | 109.5° |
| NAB | CAO | H5 | 108.0° | 109.4° |
| CAO | NAB | H9 | 109.5° | 111.0° |
| CAO | NAB | H10 | 109.5° | 111.0° |
| OAF | CAN | CAL | 115.2° | 120.0° |
| CAN | OAF | H1 | 109.5° | 117.0° |
| CAN | CAL | CAP | 111.0° | 109.5° |
| CAN | CAL | H2 | 109.1° | 109.5° |
| CAN | CAL | H3 | 109.1° | 109.4° |
| CAA | CAO | CAP | 110.5° | 109.5° |
| CAA | CAO | H5 | 107.5° | 109.5° |
| CAO | CAA | H6 | 109.5° | 109.5° |
| CAO | CAA | H7 | 109.4° | 109.5° |
| CAO | CAA | H8 | 109.5° | 109.5° |
| CAO | CAP | CAL | 114.6° | 109.5° |
| CAO | CAP | CAK | 108.2° | 109.5° |
| CAO | CAP | H4 | 107.8° | 109.5° |
| CAP | CAO | H5 | 106.7° | 109.5° |
| CAL | CAP | CAK | 109.1° | 109.5° |
| CAP | CAL | H2 | 109.1° | 109.5° |
| CAP | CAL | H3 | 109.1° | 109.4° |
| CAL | CAP | H4 | 108.6° | 109.4° |
| CAP | CAK | CAI | 110.6° | 109.5° |
| CAK | CAP | H4 | 108.4° | 109.5° |
| CAP | CAK | H12 | 109.2° | 109.5° |
| CAP | CAK | H13 | 109.2° | 109.5° |
| CAK | CAI | CAG | 106.8° | 109.5° |
| CAI | CAK | H12 | 109.2° | 109.5° |
| CAI | CAK | H13 | 109.2° | 109.5° |
| CAK | CAI | H14 | 110.1° | 109.5° |
| CAK | CAI | H15 | 110.1° | 109.4° |
| CAI | CAG | CAH | 111.6° | 109.4° |
| CAG | CAI | H14 | 110.1° | 109.5° |
| CAG | CAI | H15 | 110.1° | 109.5° |
| CAI | CAG | H16 | 108.9° | 109.5° |
| CAI | CAG | H17 | 109.0° | 109.5° |
| CAG | CAH | CAJ | 111.8° | 109.4° |
| CAH | CAG | H16 | 108.9° | 109.5° |
| CAH | CAG | H17 | 108.9° | 109.5° |
| CAG | CAH | H18 | 108.9° | 109.5° |
| CAG | CAH | H19 | 108.9° | 109.5° |
| CAH | CAJ | CAM | 111.1° | 109.5° |
| CAJ | CAH | H18 | 108.9° | 109.5° |
| CAJ | CAH | H19 | 108.9° | 109.4° |
| CAH | CAJ | H20 | 109.1° | 109.5° |
| CAH | CAJ | H21 | 109.1° | 109.5° |
| CAJ | CAM | OAE | 117.2° | 120.0° |
| CAJ | CAM | OAC | 116.7° | 120.1° |
| CAM | CAJ | H20 | 109.1° | 109.4° |
| CAM | CAJ | H21 | 109.0° | 109.4° |
| OAE | CAM | OAC | 125.8° | 120.0° |
| CAM | OAC | H22 | 109.5° | 117.0° |
| H2 | CAL | H3 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.4° |
| H9 | NAB | H10 | 109.5° | 111.0° |
| H12 | CAK | H13 | 109.5° | 109.4° |
| H14 | CAI | H15 | 109.5° | 109.4° |
| H16 | CAG | H17 | 109.5° | 109.5° |
| H18 | CAH | H19 | 109.5° | 109.5° |
| H20 | CAJ | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAN | OAF | CAL | 177.5° | 179.7° |
| OAD | CAN | CAL | CAP | 3.5° | 9.7° |
| OAD | CAN | OAF | H1 | 0.0° | 0.0° |
| OAD | CAN | CAL | H2 | 116.7° | 110.4° |
| OAD | CAN | CAL | H3 | 123.7° | 129.6° |
| NAB | CAO | CAA | CAP | 127.9° | 120.0° |
| NAB | CAO | CAA | H5 | 116.1° | 120.0° |
| NAB | CAO | CAP | H5 | 120.6° | 119.9° |
| NAB | CAO | CAP | CAL | 88.6° | 66.1° |
| NAB | CAO | CAP | CAK | 149.5° | 173.8° |
| NAB | CAO | CAP | H4 | 32.5° | 53.8° |
| NAB | CAO | CAA | H6 | 180.0° | 54.8° |
| NAB | CAO | CAA | H7 | 60.0° | 65.2° |
| NAB | CAO | CAA | H8 | 60.0° | 174.8° |
| CAO | NAB | H9 | H10 | 120.0° | 124.0° |
| OAF | CAN | CAL | CAP | 178.7° | 170.1° |
| OAF | CAN | CAL | H2 | 61.1° | 69.9° |
| OAF | CAN | CAL | H3 | 58.5° | 50.1° |
| CAN | CAL | CAP | CAO | 54.5° | 70.2° |
| CAN | CAL | CAP | H2 | 120.2° | 120.0° |
| CAN | CAL | CAP | H3 | 120.2° | 119.9° |
| CAN | CAL | CAP | CAK | 175.9° | 169.8° |
| CAL | CAN | OAF | H1 | 177.5° | 179.7° |
| CAN | CAL | H2 | H3 | 119.3° | 120.0° |
| CAN | CAL | CAP | H4 | 66.1° | 49.8° |
| CAA | CAO | CAP | H5 | 116.6° | 120.1° |
| CAA | CAO | CAP | CAL | 34.3° | 53.8° |
| CAA | CAO | CAP | CAK | 87.6° | 66.2° |
| CAA | CAO | CAP | H4 | 155.3° | 173.8° |
| CAO | CAA | H6 | H7 | 120.0° | 120.1° |
| CAO | CAA | H6 | H8 | 120.0° | 120.0° |
| CAO | CAA | H7 | H8 | 120.0° | 120.0° |
| CAA | CAO | NAB | H9 | 180.0° | 173.4° |
| CAA | CAO | NAB | H10 | 60.0° | 49.5° |
| CAO | CAP | CAL | CAK | 121.4° | 120.0° |
| CAO | CAP | CAL | H4 | 120.6° | 120.0° |
| CAO | CAP | CAK | H4 | 116.7° | 120.0° |
| CAO | CAP | CAK | CAI | 168.3° | 64.4° |
| CAO | CAP | CAL | H2 | 174.7° | 169.8° |
| CAO | CAP | CAL | H3 | 65.7° | 49.7° |
| CAP | CAO | CAA | H6 | 52.1° | 65.2° |
| CAP | CAO | CAA | H7 | 67.9° | 174.8° |
| CAP | CAO | CAA | H8 | 172.1° | 54.8° |
| CAP | CAO | NAB | H9 | 55.6° | 66.6° |
| CAP | CAO | NAB | H10 | 175.6° | 169.5° |
| CAO | CAP | CAK | H12 | 48.1° | 175.5° |
| CAO | CAP | CAK | H13 | 71.5° | 55.6° |
| CAL | CAP | CAK | H4 | 118.1° | 120.0° |
| CAL | CAP | CAK | CAI | 43.0° | 175.5° |
| CAP | CAL | H2 | H3 | 119.3° | 120.0° |
| CAL | CAP | CAO | H5 | 150.9° | 173.9° |
| CAL | CAP | CAK | H12 | 77.2° | 55.5° |
| CAL | CAP | CAK | H13 | 163.2° | 64.5° |
| CAP | CAK | CAI | H12 | 120.2° | 120.0° |
| CAP | CAK | CAI | H13 | 120.2° | 120.0° |
| CAP | CAK | CAI | CAG | 159.9° | 175.4° |
| CAK | CAP | CAL | H2 | 63.8° | 49.8° |
| CAK | CAP | CAL | H3 | 55.7° | 70.3° |
| CAK | CAP | CAO | H5 | 28.9° | 53.9° |
| CAP | CAK | H12 | H13 | 119.4° | 120.0° |
| CAP | CAK | CAI | H14 | 80.5° | 55.3° |
| CAP | CAK | CAI | H15 | 40.4° | 64.6° |
| CAK | CAI | CAG | H14 | 119.6° | 120.0° |
| CAK | CAI | CAG | H15 | 119.6° | 120.0° |
| CAK | CAI | CAG | CAH | 69.0° | 180.0° |
| CAI | CAK | CAP | H4 | 75.1° | 55.6° |
| CAI | CAK | H12 | H13 | 119.5° | 120.0° |
| CAK | CAI | H14 | H15 | 121.2° | 119.9° |
| CAK | CAI | CAG | H16 | 170.7° | 60.0° |
| CAK | CAI | CAG | H17 | 51.3° | 60.0° |
| CAI | CAG | CAH | H16 | 120.3° | 120.0° |
| CAI | CAG | CAH | H17 | 120.3° | 120.0° |
| CAI | CAG | CAH | CAJ | 115.3° | 180.0° |
| CAG | CAI | CAK | H12 | 39.8° | 64.6° |
| CAG | CAI | CAK | H13 | 79.9° | 55.3° |
| CAG | CAI | H14 | H15 | 121.2° | 120.0° |
| CAI | CAG | H16 | H17 | 119.1° | 120.0° |
| CAI | CAG | CAH | H18 | 124.3° | 60.0° |
| CAI | CAG | CAH | H19 | 5.0° | 60.0° |
| CAG | CAH | CAJ | H18 | 120.3° | 120.0° |
| CAG | CAH | CAJ | H19 | 120.3° | 120.0° |
| CAG | CAH | CAJ | CAM | 137.4° | 180.0° |
| CAH | CAG | CAI | H14 | 50.6° | 60.0° |
| CAH | CAG | CAI | H15 | 171.4° | 60.0° |
| CAH | CAG | H16 | H17 | 119.0° | 120.0° |
| CAG | CAH | H18 | H19 | 118.9° | 120.1° |
| CAG | CAH | CAJ | H20 | 102.4° | 60.0° |
| CAG | CAH | CAJ | H21 | 17.2° | 60.1° |
| CAH | CAJ | CAM | H20 | 120.2° | 120.1° |
| CAH | CAJ | CAM | H21 | 120.3° | 120.0° |
| CAH | CAJ | CAM | OAE | 114.8° | 0.0° |
| CAH | CAJ | CAM | OAC | 71.0° | 180.0° |
| CAJ | CAH | CAG | H16 | 5.0° | 60.0° |
| CAJ | CAH | CAG | H17 | 124.4° | 60.0° |
| CAJ | CAH | H18 | H19 | 119.0° | 120.0° |
| CAH | CAJ | H20 | H21 | 119.3° | 120.1° |
| CAJ | CAM | OAE | OAC | 173.6° | 180.0° |
| CAM | CAJ | CAH | H18 | 17.1° | 60.0° |
| CAM | CAJ | CAH | H19 | 102.3° | 60.1° |
| CAM | CAJ | H20 | H21 | 119.2° | 119.9° |
| CAJ | CAM | OAC | H22 | 173.6° | 180.0° |
| OAE | CAM | CAJ | H20 | 5.4° | 120.0° |
| OAE | CAM | CAJ | H21 | 124.9° | 120.0° |
| OAE | CAM | OAC | H22 | 0.0° | 0.0° |
| OAC | CAM | CAJ | H20 | 168.7° | 59.9° |
| OAC | CAM | CAJ | H21 | 49.2° | 60.0° |
| H2 | CAL | CAP | H4 | 54.1° | 70.2° |
| H3 | CAL | CAP | H4 | 173.7° | 169.8° |
| H4 | CAP | CAO | H5 | 88.1° | 66.1° |
| H4 | CAP | CAK | H12 | 164.8° | 64.4° |
| H4 | CAP | CAK | H13 | 45.2° | 175.6° |
| H5 | CAO | CAA | H6 | 63.9° | 174.7° |
| H5 | CAO | CAA | H7 | 176.0° | 54.7° |
| H5 | CAO | CAA | H8 | 56.1° | 65.2° |
| H5 | CAO | NAB | H9 | 64.3° | 53.4° |
| H5 | CAO | NAB | H10 | 55.7° | 70.6° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H12 | CAK | CAI | H14 | 159.4° | 175.3° |
| H12 | CAK | CAI | H15 | 79.8° | 55.4° |
| H13 | CAK | CAI | H14 | 39.7° | 64.7° |
| H13 | CAK | CAI | H15 | 160.5° | 175.4° |
| H14 | CAI | CAG | H16 | 69.7° | 180.0° |
| H14 | CAI | CAG | H17 | 170.9° | 60.0° |
| H15 | CAI | CAG | H16 | 51.1° | 60.0° |
| H15 | CAI | CAG | H17 | 68.3° | 180.0° |
| H16 | CAG | CAH | H18 | 115.4° | 180.0° |
| H16 | CAG | CAH | H19 | 125.3° | 59.9° |
| H17 | CAG | CAH | H18 | 4.0° | 60.0° |
| H17 | CAG | CAH | H19 | 115.3° | 179.9° |
| H18 | CAH | CAJ | H20 | 137.3° | 180.0° |
| H18 | CAH | CAJ | H21 | 103.2° | 59.9° |
| H19 | CAH | CAJ | H20 | 18.0° | 59.9° |
| H19 | CAH | CAJ | H21 | 137.5° | 180.0° |
