YMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAS | CAR | sing | 1.53Å | 1.54Å | |
| CAR | NAQ | sing | 1.46Å | 1.44Å | |
| NAQ | CAT | sing | 1.35Å | 1.34Å | Aromatic |
| NAQ | NAP | sing | 1.29Å | 1.34Å | Aromatic |
| CAT | CAU | doub | 1.36Å | 1.35Å | Aromatic |
| NAP | CAO | doub | 1.31Å | 1.33Å | Aromatic |
| CAU | CAO | sing | 1.47Å | 1.38Å | Aromatic |
| CAU | CAE | sing | 1.47Å | 1.39Å | |
| CAO | CAN | sing | 1.47Å | 1.35Å | |
| CAD | CAE | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.42Å | Aromatic |
| CAN | OAV | doub | 1.22Å | 1.26Å | |
| CAN | NAG | sing | 1.34Å | 1.35Å | |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAF | NAG | sing | 1.39Å | 1.39Å | |
| CAF | CAW | doub | 1.39Å | 1.40Å | Aromatic |
| NAG | CAH | sing | 1.40Å | 1.38Å | |
| CAM | CAH | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | NAL | sing | 1.32Å | 1.39Å | Aromatic |
| CAB | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CLAA | sing | 1.74Å | 1.73Å | |
| CAH | CAI | sing | 1.39Å | 1.38Å | Aromatic |
| NAL | CAK | doub | 1.32Å | 1.36Å | Aromatic |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | H1 | sing | 1.09Å | 1.10Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CAS | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAW | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAR | NAQ | 106.1° | 109.5° |
| CAS | CAR | H1 | 110.3° | 109.4° |
| CAS | CAR | H2 | 110.3° | 109.4° |
| CAR | CAS | H3 | 109.5° | 109.4° |
| CAR | CAS | H4 | 109.5° | 109.4° |
| CAR | CAS | H5 | 109.5° | 109.4° |
| CAR | NAQ | CAT | 128.0° | 124.2° |
| CAR | NAQ | NAP | 123.1° | 124.2° |
| NAQ | CAR | H1 | 110.3° | 109.5° |
| NAQ | CAR | H2 | 110.3° | 109.5° |
| CAT | NAQ | NAP | 108.9° | 111.6° |
| NAQ | CAT | CAU | 108.5° | 107.1° |
| NAQ | CAT | H6 | 125.8° | 126.5° |
| NAQ | NAP | CAO | 108.0° | 110.5° |
| CAT | CAU | CAO | 106.3° | 104.9° |
| CAT | CAU | CAE | 134.4° | 137.0° |
| CAU | CAT | H6 | 125.8° | 126.4° |
| NAP | CAO | CAU | 108.4° | 105.9° |
| NAP | CAO | CAN | 128.5° | 136.1° |
| CAO | CAU | CAE | 119.3° | 118.1° |
| CAU | CAO | CAN | 123.1° | 118.0° |
| CAU | CAE | CAD | 124.8° | 120.9° |
| CAU | CAE | CAF | 117.6° | 119.0° |
| CAO | CAN | OAV | 122.9° | 119.9° |
| CAO | CAN | NAG | 118.6° | 120.3° |
| CAE | CAD | CAC | 122.0° | 120.0° |
| CAD | CAE | CAF | 117.5° | 120.1° |
| CAE | CAD | H7 | 119.0° | 120.0° |
| CAD | CAC | CAB | 119.8° | 120.1° |
| CAC | CAD | H7 | 119.0° | 120.0° |
| CAD | CAC | H8 | 120.1° | 119.9° |
| CAE | CAF | NAG | 119.8° | 121.3° |
| CAE | CAF | CAW | 120.2° | 119.1° |
| OAV | CAN | NAG | 118.4° | 119.8° |
| CAN | NAG | CAF | 121.5° | 123.3° |
| CAN | NAG | CAH | 117.8° | 118.4° |
| CAC | CAB | CAW | 119.6° | 120.4° |
| CAC | CAB | CLAA | 120.2° | 119.8° |
| CAB | CAC | H8 | 120.1° | 119.9° |
| NAG | CAF | CAW | 119.9° | 119.6° |
| CAF | NAG | CAH | 120.5° | 118.3° |
| CAF | CAW | CAB | 120.8° | 120.3° |
| CAF | CAW | H9 | 119.6° | 119.9° |
| NAG | CAH | CAM | 115.7° | 120.5° |
| NAG | CAH | CAI | 125.9° | 120.5° |
| CAH | CAM | NAL | 122.5° | 120.7° |
| CAM | CAH | CAI | 118.3° | 119.0° |
| CAH | CAM | H13 | 118.7° | 119.7° |
| CAM | NAL | CAK | 118.0° | 121.8° |
| NAL | CAM | H13 | 118.7° | 119.6° |
| CAW | CAB | CLAA | 120.2° | 119.7° |
| CAB | CAW | H9 | 119.6° | 119.8° |
| CAH | CAI | CAJ | 119.7° | 118.4° |
| CAH | CAI | H10 | 120.2° | 120.8° |
| NAL | CAK | CAJ | 121.1° | 120.9° |
| NAL | CAK | H12 | 119.5° | 119.5° |
| CAI | CAJ | CAK | 120.4° | 119.3° |
| CAJ | CAI | H10 | 120.1° | 120.9° |
| CAI | CAJ | H11 | 119.8° | 120.4° |
| CAK | CAJ | H11 | 119.8° | 120.3° |
| CAJ | CAK | H12 | 119.5° | 119.6° |
| H1 | CAR | H2 | 109.5° | 109.5° |
| H3 | CAS | H4 | 109.4° | 109.5° |
| H3 | CAS | H5 | 109.5° | 109.6° |
| H4 | CAS | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAR | NAQ | H1 | 119.5° | 120.0° |
| CAS | CAR | NAQ | H2 | 119.5° | 120.0° |
| CAS | CAR | NAQ | CAT | 115.8° | 125.0° |
| CAS | CAR | NAQ | NAP | 62.8° | 55.1° |
| CAS | CAR | H1 | H2 | 121.6° | 119.9° |
| CAR | CAS | H3 | H4 | 120.0° | 119.9° |
| CAR | CAS | H3 | H5 | 120.0° | 120.0° |
| CAR | CAS | H4 | H5 | 120.0° | 119.9° |
| CAR | NAQ | CAT | NAP | 178.8° | 179.9° |
| CAR | NAQ | CAT | CAU | 179.7° | 179.9° |
| CAR | NAQ | NAP | CAO | 179.3° | 179.9° |
| NAQ | CAR | H1 | H2 | 121.5° | 120.1° |
| NAQ | CAR | CAS | H3 | 180.0° | 179.9° |
| NAQ | CAR | CAS | H4 | 60.0° | 60.0° |
| NAQ | CAR | CAS | H5 | 60.0° | 60.0° |
| CAR | NAQ | CAT | H6 | 0.3° | 0.0° |
| NAQ | CAT | CAU | H6 | 180.0° | 179.9° |
| CAT | NAQ | NAP | CAO | 0.4° | 0.0° |
| NAQ | CAT | CAU | CAO | 1.0° | 0.0° |
| NAQ | CAT | CAU | CAE | 179.5° | 180.0° |
| CAT | NAQ | CAR | H1 | 124.7° | 115.0° |
| CAT | NAQ | CAR | H2 | 3.7° | 5.1° |
| NAP | NAQ | CAT | CAU | 0.9° | 0.0° |
| NAQ | NAP | CAO | CAU | 0.2° | 0.0° |
| NAQ | NAP | CAO | CAN | 179.2° | 180.0° |
| NAP | NAQ | CAR | H1 | 56.6° | 64.9° |
| NAP | NAQ | CAR | H2 | 177.7° | 175.0° |
| NAP | NAQ | CAT | H6 | 179.1° | 180.0° |
| CAT | CAU | CAO | NAP | 0.7° | 0.0° |
| CAT | CAU | CAO | CAE | 178.8° | 180.0° |
| CAT | CAU | CAO | CAN | 178.7° | 180.0° |
| CAT | CAU | CAE | CAD | 1.3° | 0.0° |
| CAT | CAU | CAE | CAF | 177.0° | 179.9° |
| NAP | CAO | CAU | CAN | 179.4° | 179.9° |
| NAP | CAO | CAU | CAE | 179.5° | 180.0° |
| NAP | CAO | CAN | OAV | 2.7° | 0.1° |
| NAP | CAO | CAN | NAG | 178.9° | 179.8° |
| CAO | CAU | CAE | CAD | 179.6° | 180.0° |
| CAO | CAU | CAE | CAF | 1.4° | 0.1° |
| CAU | CAO | CAN | OAV | 178.1° | 180.0° |
| CAU | CAO | CAN | NAG | 0.4° | 0.3° |
| CAO | CAU | CAT | H6 | 179.0° | 179.9° |
| CAE | CAU | CAO | CAN | 0.1° | 0.0° |
| CAU | CAE | CAD | CAF | 178.3° | 180.0° |
| CAU | CAE | CAD | CAC | 177.9° | 180.0° |
| CAU | CAE | CAF | NAG | 2.3° | 0.3° |
| CAU | CAE | CAF | CAW | 178.8° | 180.0° |
| CAE | CAU | CAT | H6 | 0.5° | 0.1° |
| CAU | CAE | CAD | H7 | 2.1° | 0.0° |
| CAO | CAN | OAV | NAG | 178.4° | 179.8° |
| CAO | CAN | NAG | CAF | 0.6° | 0.5° |
| CAO | CAN | NAG | CAH | 175.5° | 179.8° |
| CAE | CAD | CAC | H7 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.2° | 0.0° |
| CAD | CAE | CAF | NAG | 179.3° | 179.8° |
| CAD | CAE | CAF | CAW | 0.4° | 0.1° |
| CAE | CAD | CAC | H8 | 179.8° | 180.0° |
| CAC | CAD | CAE | CAF | 0.4° | 0.0° |
| CAD | CAC | CAB | H8 | 180.0° | 180.0° |
| CAD | CAC | CAB | CAW | 0.8° | 0.0° |
| CAD | CAC | CAB | CLAA | 177.0° | 180.0° |
| CAE | CAF | NAG | CAN | 1.9° | 0.5° |
| CAE | CAF | NAG | CAW | 178.9° | 179.7° |
| CAE | CAF | NAG | CAH | 176.7° | 179.7° |
| CAE | CAF | CAW | CAB | 1.4° | 0.1° |
| CAF | CAE | CAD | H7 | 179.6° | 180.0° |
| CAE | CAF | CAW | H9 | 178.6° | 180.0° |
| OAV | CAN | NAG | CAF | 179.1° | 179.7° |
| OAV | CAN | NAG | CAH | 6.0° | 0.0° |
| CAN | NAG | CAF | CAH | 174.8° | 179.7° |
| CAN | NAG | CAF | CAW | 179.2° | 179.8° |
| CAN | NAG | CAH | CAM | 83.3° | 89.7° |
| CAN | NAG | CAH | CAI | 100.3° | 90.0° |
| CAC | CAB | CAW | CAF | 1.6° | 0.1° |
| CAC | CAB | CAW | CLAA | 177.7° | 179.9° |
| CAB | CAC | CAD | H7 | 179.8° | 180.0° |
| CAC | CAB | CAW | H9 | 178.4° | 180.0° |
| CAF | NAG | CAH | CAM | 91.7° | 90.0° |
| NAG | CAF | CAW | CAB | 179.7° | 179.8° |
| CAF | NAG | CAH | CAI | 84.7° | 90.2° |
| NAG | CAF | CAW | H9 | 0.4° | 0.3° |
| CAW | CAF | NAG | CAH | 4.4° | 0.1° |
| CAF | CAW | CAB | H9 | 180.0° | 179.9° |
| CAF | CAW | CAB | CLAA | 176.1° | 180.0° |
| NAG | CAH | CAM | CAI | 176.7° | 179.8° |
| NAG | CAH | CAM | NAL | 178.2° | 179.7° |
| NAG | CAH | CAI | CAJ | 178.3° | 180.0° |
| NAG | CAH | CAI | H10 | 1.7° | 0.0° |
| NAG | CAH | CAM | H13 | 1.8° | 0.0° |
| CAH | CAM | NAL | H13 | 180.0° | 179.7° |
| CAH | CAM | NAL | CAK | 1.0° | 0.6° |
| CAM | CAH | CAI | CAJ | 2.0° | 0.3° |
| CAM | CAH | CAI | H10 | 178.1° | 179.8° |
| NAL | CAM | CAH | CAI | 1.5° | 0.6° |
| CAM | NAL | CAK | CAJ | 1.1° | 0.4° |
| CAM | NAL | CAK | H12 | 178.9° | 179.7° |
| CAW | CAB | CAC | H8 | 179.2° | 180.0° |
| CLAA | CAB | CAC | H8 | 3.1° | 0.1° |
| CLAA | CAB | CAW | H9 | 3.9° | 0.1° |
| CAH | CAI | CAJ | H10 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 2.1° | 0.0° |
| CAH | CAI | CAJ | H11 | 177.9° | 180.0° |
| CAI | CAH | CAM | H13 | 178.5° | 179.7° |
| NAL | CAK | CAJ | CAI | 1.6° | 0.0° |
| NAL | CAK | CAJ | H12 | 180.0° | 180.0° |
| NAL | CAK | CAJ | H11 | 178.4° | 180.0° |
| CAK | NAL | CAM | H13 | 179.0° | 179.7° |
| CAI | CAJ | CAK | H11 | 180.0° | 180.0° |
| CAI | CAJ | CAK | H12 | 178.4° | 180.0° |
| CAK | CAJ | CAI | H10 | 177.9° | 180.0° |
| H1 | CAR | CAS | H3 | 60.5° | 60.0° |
| H1 | CAR | CAS | H4 | 59.4° | 180.0° |
| H1 | CAR | CAS | H5 | 179.4° | 60.0° |
| H2 | CAR | CAS | H3 | 60.6° | 59.9° |
| H2 | CAR | CAS | H4 | 179.5° | 60.0° |
| H2 | CAR | CAS | H5 | 59.5° | 180.0° |
| H3 | CAS | H4 | H5 | 120.0° | 120.1° |
| H7 | CAD | CAC | H8 | 0.2° | 0.0° |
| H10 | CAI | CAJ | H11 | 2.1° | 0.0° |
| H11 | CAJ | CAK | H12 | 1.6° | 0.0° |
