MSW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.43Å | Aromatic |
| CAB | OAR | sing | 1.45Å | 1.46Å | |
| CAJ | CAL | doub | 1.38Å | 1.43Å | Aromatic |
| OAR | CAU | sing | 1.35Å | 1.37Å | |
| CAK | CAV | doub | 1.38Å | 1.45Å | Aromatic |
| CAL | CAV | sing | 1.38Å | 1.44Å | Aromatic |
| CAV | CAX | sing | 1.51Å | 1.58Å | |
| CAU | NAQ | sing | 1.35Å | 1.36Å | |
| CAU | OAE | doub | 1.22Å | 1.23Å | |
| NAQ | CAO | sing | 1.46Å | 1.51Å | |
| CAA | CAM | sing | 1.53Å | 1.55Å | |
| CAX | CAO | sing | 1.53Å | 1.56Å | |
| CAX | OAT | sing | 1.43Å | 1.55Å | |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| OAT | PAY | sing | 1.61Å | 1.78Å | |
| CAN | PAY | sing | 1.82Å | 1.85Å | |
| PAY | OAF | doub | 1.48Å | 1.46Å | |
| CAN | H1 | sing | 1.09Å | 1.10Å | |
| CAN | H2 | sing | 1.09Å | 1.10Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAX | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| CAB | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAJ | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| PAY | O3P | sing | 1.61Å | 1.62Å | |
| O3P | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAH | CAJ | 117.2° | 120.0° |
| CAH | CAI | CAK | 121.4° | 120.0° |
| CAH | CAI | H17 | 119.3° | 120.0° |
| CAI | CAH | H18 | 121.4° | 120.0° |
| CAH | CAJ | CAL | 120.1° | 120.0° |
| CAJ | CAH | H18 | 121.4° | 120.0° |
| CAH | CAJ | H19 | 119.9° | 120.0° |
| CAI | CAK | CAV | 124.9° | 120.0° |
| CAI | CAK | H16 | 117.6° | 120.0° |
| CAK | CAI | H17 | 119.3° | 120.0° |
| CAB | OAR | CAU | 111.4° | 117.0° |
| OAR | CAB | H13 | 109.5° | 109.5° |
| OAR | CAB | H14 | 109.5° | 109.5° |
| OAR | CAB | H15 | 109.5° | 109.5° |
| CAJ | CAL | CAV | 126.1° | 120.0° |
| CAL | CAJ | H19 | 120.0° | 120.1° |
| CAJ | CAL | H20 | 116.9° | 120.0° |
| OAR | CAU | NAQ | 120.5° | 120.0° |
| OAR | CAU | OAE | 119.3° | 120.0° |
| CAK | CAV | CAL | 110.2° | 120.0° |
| CAK | CAV | CAX | 123.3° | 120.0° |
| CAV | CAK | H16 | 117.5° | 120.0° |
| CAL | CAV | CAX | 126.5° | 120.0° |
| CAV | CAL | H20 | 116.9° | 120.0° |
| CAV | CAX | CAO | 112.7° | 109.5° |
| CAV | CAX | OAT | 123.9° | 109.5° |
| CAV | CAX | H9 | 105.5° | 109.4° |
| NAQ | CAU | OAE | 120.2° | 120.0° |
| CAU | NAQ | CAO | 125.5° | 120.0° |
| CAU | NAQ | H12 | 117.3° | 120.0° |
| NAQ | CAO | CAX | 110.1° | 109.5° |
| NAQ | CAO | H10 | 109.3° | 109.5° |
| NAQ | CAO | H11 | 109.3° | 109.5° |
| CAO | NAQ | H12 | 117.2° | 120.0° |
| CAA | CAM | CAN | 109.1° | 109.5° |
| CAA | CAM | H3 | 109.6° | 109.5° |
| CAA | CAM | H4 | 109.5° | 109.4° |
| CAM | CAA | H5 | 109.5° | 109.5° |
| CAM | CAA | H6 | 109.5° | 109.4° |
| CAM | CAA | H7 | 109.5° | 109.5° |
| CAO | CAX | OAT | 101.9° | 109.5° |
| CAO | CAX | H9 | 105.7° | 109.5° |
| CAX | CAO | H10 | 109.3° | 109.5° |
| CAX | CAO | H11 | 109.3° | 109.5° |
| CAX | OAT | PAY | 136.8° | 123.0° |
| OAT | CAX | H9 | 105.8° | 109.5° |
| CAM | CAN | PAY | 104.5° | 109.4° |
| CAM | CAN | H1 | 110.7° | 109.5° |
| CAM | CAN | H2 | 110.7° | 109.4° |
| CAN | CAM | H3 | 109.6° | 109.5° |
| CAN | CAM | H4 | 109.6° | 109.5° |
| OAT | PAY | CAN | 107.4° | 109.5° |
| OAT | PAY | OAF | 116.2° | 109.4° |
| OAT | PAY | O3P | 114.2° | 109.5° |
| CAN | PAY | OAF | 115.1° | 109.5° |
| PAY | CAN | H1 | 110.7° | 109.5° |
| PAY | CAN | H2 | 110.7° | 109.5° |
| CAN | PAY | O3P | 95.2° | 109.5° |
| OAF | PAY | O3P | 106.8° | 109.4° |
| H1 | CAN | H2 | 109.5° | 109.5° |
| H3 | CAM | H4 | 109.5° | 109.4° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.4° | 109.5° |
| H10 | CAO | H11 | 109.5° | 109.4° |
| H13 | CAB | H14 | 109.4° | 109.4° |
| H13 | CAB | H15 | 109.5° | 109.5° |
| H14 | CAB | H15 | 109.5° | 109.4° |
| PAY | O3P | H8 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAH | CAJ | H18 | 180.0° | 180.0° |
| CAH | CAI | CAK | H17 | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAL | 0.2° | 0.3° |
| CAH | CAI | CAK | CAV | 1.5° | 0.0° |
| CAH | CAI | CAK | H16 | 178.5° | 180.0° |
| CAI | CAH | CAJ | H19 | 179.8° | 180.0° |
| CAJ | CAH | CAI | CAK | 0.4° | 0.0° |
| CAH | CAJ | CAL | H19 | 180.0° | 179.8° |
| CAH | CAJ | CAL | CAV | 1.1° | 0.5° |
| CAJ | CAH | CAI | H17 | 179.7° | 180.0° |
| CAH | CAJ | CAL | H20 | 178.9° | 180.0° |
| CAI | CAK | CAV | H16 | 180.0° | 180.0° |
| CAI | CAK | CAV | CAL | 2.1° | 0.3° |
| CAI | CAK | CAV | CAX | 178.8° | 180.0° |
| CAK | CAI | CAH | H18 | 179.6° | 179.9° |
| CAB | OAR | CAU | NAQ | 76.0° | 179.9° |
| CAB | OAR | CAU | OAE | 102.6° | 0.0° |
| OAR | CAB | H13 | H14 | 120.0° | 120.0° |
| OAR | CAB | H13 | H15 | 120.0° | 120.0° |
| OAR | CAB | H14 | H15 | 120.0° | 120.0° |
| CAJ | CAL | CAV | CAK | 2.0° | 0.5° |
| CAJ | CAL | CAV | H20 | 180.0° | 179.5° |
| CAJ | CAL | CAV | CAX | 179.0° | 179.7° |
| CAL | CAJ | CAH | H18 | 179.8° | 179.8° |
| OAR | CAU | NAQ | OAE | 178.5° | 179.9° |
| OAR | CAU | NAQ | CAO | 174.5° | 180.0° |
| OAR | CAU | NAQ | H12 | 5.5° | 0.1° |
| CAU | OAR | CAB | H13 | 180.0° | 180.0° |
| CAU | OAR | CAB | H14 | 60.0° | 60.0° |
| CAU | OAR | CAB | H15 | 60.0° | 60.0° |
| CAK | CAV | CAL | CAX | 179.0° | 179.8° |
| CAK | CAV | CAX | CAO | 28.1° | 100.0° |
| CAK | CAV | CAX | OAT | 151.4° | 140.0° |
| CAK | CAV | CAX | H9 | 86.8° | 20.0° |
| CAV | CAK | CAI | H17 | 178.6° | 180.0° |
| CAK | CAV | CAL | H20 | 178.1° | 180.0° |
| CAL | CAV | CAX | CAO | 153.0° | 80.3° |
| CAL | CAV | CAX | OAT | 29.7° | 39.8° |
| CAL | CAV | CAX | H9 | 92.1° | 159.8° |
| CAL | CAV | CAK | H16 | 177.9° | 179.7° |
| CAV | CAL | CAJ | H19 | 178.9° | 179.7° |
| CAV | CAX | CAO | NAQ | 29.0° | 175.0° |
| CAV | CAX | CAO | OAT | 134.8° | 120.0° |
| CAV | CAX | CAO | H9 | 114.8° | 119.9° |
| CAV | CAX | OAT | H9 | 121.6° | 119.9° |
| CAV | CAX | OAT | PAY | 104.8° | 120.0° |
| CAV | CAX | CAO | H10 | 91.1° | 54.9° |
| CAV | CAX | CAO | H11 | 149.1° | 65.0° |
| CAX | CAV | CAK | H16 | 1.1° | 0.0° |
| CAX | CAV | CAL | H20 | 1.0° | 0.2° |
| CAU | NAQ | CAO | H12 | 180.0° | 179.9° |
| CAU | NAQ | CAO | CAX | 161.6° | 179.9° |
| CAU | NAQ | CAO | H10 | 41.5° | 60.0° |
| CAU | NAQ | CAO | H11 | 78.3° | 59.9° |
| OAE | CAU | NAQ | CAO | 4.0° | 0.1° |
| OAE | CAU | NAQ | H12 | 176.0° | 180.0° |
| NAQ | CAO | CAX | H10 | 120.1° | 120.0° |
| NAQ | CAO | CAX | H11 | 120.1° | 120.0° |
| NAQ | CAO | CAX | OAT | 105.8° | 65.0° |
| NAQ | CAO | CAX | H9 | 143.8° | 55.0° |
| NAQ | CAO | H10 | H11 | 119.7° | 120.0° |
| CAA | CAM | CAN | H3 | 119.9° | 120.0° |
| CAA | CAM | CAN | H4 | 119.9° | 120.0° |
| CAA | CAM | CAN | PAY | 151.3° | 180.0° |
| CAA | CAM | CAN | H1 | 32.1° | 60.0° |
| CAA | CAM | CAN | H2 | 89.5° | 60.0° |
| CAA | CAM | H3 | H4 | 120.1° | 119.9° |
| CAM | CAA | H5 | H6 | 120.0° | 120.0° |
| CAM | CAA | H5 | H7 | 120.0° | 120.0° |
| CAM | CAA | H6 | H7 | 120.0° | 119.9° |
| CAO | CAX | OAT | H9 | 110.3° | 120.1° |
| CAO | CAX | OAT | PAY | 127.1° | 120.0° |
| CAX | CAO | H10 | H11 | 119.8° | 120.0° |
| CAX | CAO | NAQ | H12 | 18.4° | 0.0° |
| CAX | OAT | PAY | CAN | 101.8° | 175.1° |
| CAX | OAT | PAY | OAF | 28.7° | 55.0° |
| OAT | CAX | CAO | H10 | 134.1° | 174.9° |
| OAT | CAX | CAO | H11 | 14.3° | 55.0° |
| CAX | OAT | PAY | O3P | 153.9° | 64.9° |
| CAM | CAN | PAY | OAT | 74.4° | 175.0° |
| CAM | CAN | PAY | H1 | 119.2° | 120.0° |
| CAM | CAN | PAY | H2 | 119.2° | 119.9° |
| CAM | CAN | PAY | OAF | 56.8° | 55.0° |
| CAM | CAN | H1 | H2 | 122.3° | 120.0° |
| CAN | CAM | H3 | H4 | 120.2° | 120.0° |
| CAN | CAM | CAA | H5 | 180.0° | 60.0° |
| CAN | CAM | CAA | H6 | 60.0° | 60.1° |
| CAN | CAM | CAA | H7 | 60.0° | 180.0° |
| CAM | CAN | PAY | O3P | 168.2° | 65.0° |
| OAT | PAY | CAN | OAF | 131.2° | 120.0° |
| OAT | PAY | CAN | O3P | 117.4° | 120.0° |
| OAT | PAY | OAF | O3P | 128.9° | 120.0° |
| OAT | PAY | CAN | H1 | 44.9° | 65.0° |
| OAT | PAY | CAN | H2 | 166.4° | 55.0° |
| PAY | OAT | CAX | H9 | 16.8° | 0.1° |
| OAT | PAY | O3P | H8 | 130.1° | 60.1° |
| CAN | PAY | OAF | O3P | 104.3° | 120.1° |
| PAY | CAN | H1 | H2 | 122.3° | 120.1° |
| PAY | CAN | CAM | H3 | 88.8° | 60.0° |
| PAY | CAN | CAM | H4 | 31.4° | 60.0° |
| CAN | PAY | O3P | H8 | 118.2° | 59.9° |
| OAF | PAY | CAN | H1 | 176.1° | 175.0° |
| OAF | PAY | CAN | H2 | 62.4° | 64.9° |
| OAF | PAY | O3P | H8 | 0.0° | 180.0° |
| H1 | CAN | CAM | H3 | 152.0° | 180.0° |
| H1 | CAN | CAM | H4 | 87.8° | 60.0° |
| H1 | CAN | PAY | O3P | 72.6° | 55.0° |
| H2 | CAN | CAM | H3 | 30.4° | 60.0° |
| H2 | CAN | CAM | H4 | 150.6° | 180.0° |
| H2 | CAN | PAY | O3P | 49.0° | 175.0° |
| H3 | CAM | CAA | H5 | 60.1° | 180.0° |
| H3 | CAM | CAA | H6 | 59.9° | 60.0° |
| H3 | CAM | CAA | H7 | 179.9° | 60.0° |
| H4 | CAM | CAA | H5 | 60.0° | 60.0° |
| H4 | CAM | CAA | H6 | 179.9° | 179.9° |
| H4 | CAM | CAA | H7 | 60.0° | 60.0° |
| H5 | CAA | H6 | H7 | 120.0° | 120.1° |
| H9 | CAX | CAO | H10 | 23.7° | 65.0° |
| H9 | CAX | CAO | H11 | 96.1° | 175.1° |
| H10 | CAO | NAQ | H12 | 138.6° | 120.0° |
| H11 | CAO | NAQ | H12 | 101.7° | 120.0° |
| H13 | CAB | H14 | H15 | 120.0° | 120.0° |
| H16 | CAK | CAI | H17 | 1.4° | 0.0° |
| H17 | CAI | CAH | H18 | 0.3° | 0.0° |
| H18 | CAH | CAJ | H19 | 0.2° | 0.0° |
| H19 | CAJ | CAL | H20 | 1.1° | 0.2° |
