V31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAP | doub | 1.22Å | 1.25Å | |
| OAD | CAP | sing | 1.35Å | 1.25Å | |
| CAP | CAT | sing | 1.47Å | 1.53Å | |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAT | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| NAO | CAS | sing | 1.39Å | 1.34Å | |
| NAO | SAU | sing | 1.66Å | 1.64Å | |
| CAK | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | BR | sing | 1.89Å | 1.89Å | |
| CAQ | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAN | sing | 1.51Å | 1.53Å | |
| OAB | SAU | doub | 1.42Å | 1.48Å | |
| CAL | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| SAU | CAN | sing | 1.81Å | 1.81Å | |
| SAU | OAC | doub | 1.42Å | 1.47Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| NAO | H8 | sing | 0.97Å | 1.00Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAM | H11 | sing | 1.08Å | 1.08Å | |
| OAD | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAP | OAD | 124.5° | 120.0° |
| OAA | CAP | CAT | 117.1° | 120.0° |
| OAD | CAP | CAT | 118.2° | 120.0° |
| CAP | OAD | H12 | 109.5° | 117.0° |
| CAP | CAT | CAM | 118.5° | 120.2° |
| CAP | CAT | CAS | 121.2° | 120.2° |
| CAG | CAF | CAH | 120.0° | 120.0° |
| CAF | CAG | CAJ | 119.9° | 120.0° |
| CAF | CAG | H2 | 120.0° | 119.9° |
| CAG | CAF | H3 | 120.0° | 120.0° |
| CAF | CAH | CAK | 120.1° | 120.0° |
| CAH | CAF | H3 | 120.0° | 120.0° |
| CAF | CAH | H4 | 120.0° | 120.0° |
| CAG | CAJ | CAR | 120.1° | 120.0° |
| CAG | CAJ | H1 | 119.9° | 120.1° |
| CAJ | CAG | H2 | 120.0° | 120.0° |
| CAM | CAT | CAS | 120.3° | 119.6° |
| CAT | CAM | CAQ | 120.4° | 119.9° |
| CAT | CAM | H11 | 119.8° | 120.0° |
| CAT | CAS | NAO | 119.9° | 120.2° |
| CAT | CAS | CAL | 118.9° | 119.7° |
| CAH | CAK | CAR | 119.7° | 120.0° |
| CAK | CAH | H4 | 119.9° | 120.0° |
| CAH | CAK | H5 | 120.1° | 120.0° |
| CAM | CAQ | BR | 119.2° | 119.8° |
| CAM | CAQ | CAI | 119.7° | 120.3° |
| CAQ | CAM | H11 | 119.8° | 120.1° |
| CAJ | CAR | CAK | 120.1° | 120.0° |
| CAJ | CAR | CAN | 119.1° | 120.0° |
| CAR | CAJ | H1 | 119.9° | 119.9° |
| CAS | NAO | SAU | 122.8° | 120.0° |
| NAO | CAS | CAL | 121.0° | 120.1° |
| CAS | NAO | H8 | 106.0° | 120.0° |
| NAO | SAU | OAB | 105.3° | 104.3° |
| NAO | SAU | CAN | 107.4° | 104.4° |
| NAO | SAU | OAC | 105.5° | 104.3° |
| SAU | NAO | H8 | 106.1° | 119.9° |
| CAK | CAR | CAN | 120.6° | 120.0° |
| CAR | CAK | H5 | 120.1° | 120.0° |
| CAS | CAL | CAI | 120.7° | 120.0° |
| CAS | CAL | H9 | 119.6° | 120.0° |
| BR | CAQ | CAI | 121.0° | 119.8° |
| CAQ | CAI | CAL | 119.8° | 120.4° |
| CAQ | CAI | H10 | 120.1° | 119.8° |
| CAR | CAN | SAU | 112.9° | 109.5° |
| CAR | CAN | H6 | 108.6° | 109.4° |
| CAR | CAN | H7 | 108.6° | 109.5° |
| OAB | SAU | CAN | 112.7° | 110.5° |
| OAB | SAU | OAC | 113.6° | 121.0° |
| CAI | CAL | H9 | 119.7° | 120.0° |
| CAL | CAI | H10 | 120.1° | 119.8° |
| CAN | SAU | OAC | 111.7° | 110.5° |
| SAU | CAN | H6 | 108.6° | 109.5° |
| SAU | CAN | H7 | 108.6° | 109.5° |
| H6 | CAN | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAP | OAD | CAT | 176.1° | 179.9° |
| OAA | CAP | CAT | CAM | 17.2° | 180.0° |
| OAA | CAP | CAT | CAS | 160.6° | 0.6° |
| OAA | CAP | OAD | H12 | 0.0° | 0.0° |
| OAD | CAP | CAT | CAM | 159.2° | 0.0° |
| OAD | CAP | CAT | CAS | 23.0° | 179.5° |
| CAP | CAT | CAM | CAS | 177.8° | 179.5° |
| CAP | CAT | CAM | CAQ | 179.1° | 180.0° |
| CAP | CAT | CAS | NAO | 2.9° | 0.3° |
| CAP | CAT | CAS | CAL | 178.2° | 180.0° |
| CAP | CAT | CAM | H11 | 0.9° | 0.3° |
| CAT | CAP | OAD | H12 | 176.1° | 180.0° |
| CAG | CAF | CAH | H3 | 180.0° | 179.9° |
| CAF | CAG | CAJ | H2 | 180.0° | 179.9° |
| CAG | CAF | CAH | CAK | 0.1° | 0.0° |
| CAF | CAG | CAJ | CAR | 2.0° | 0.1° |
| CAF | CAG | CAJ | H1 | 178.0° | 179.7° |
| CAG | CAF | CAH | H4 | 179.9° | 179.9° |
| CAH | CAF | CAG | CAJ | 0.6° | 0.0° |
| CAF | CAH | CAK | H4 | 180.0° | 179.9° |
| CAF | CAH | CAK | CAR | 1.0° | 0.0° |
| CAH | CAF | CAG | H2 | 179.4° | 180.0° |
| CAF | CAH | CAK | H5 | 179.1° | 180.0° |
| CAG | CAJ | CAR | H1 | 180.0° | 179.7° |
| CAG | CAJ | CAR | CAK | 2.9° | 0.1° |
| CAG | CAJ | CAR | CAN | 177.6° | 179.7° |
| CAJ | CAG | CAF | H3 | 179.4° | 179.9° |
| CAT | CAM | CAQ | H11 | 180.0° | 179.7° |
| CAM | CAT | CAS | NAO | 179.3° | 179.8° |
| CAM | CAT | CAS | CAL | 4.1° | 0.6° |
| CAT | CAM | CAQ | BR | 178.9° | 179.7° |
| CAT | CAM | CAQ | CAI | 1.3° | 0.3° |
| CAS | CAT | CAM | CAQ | 3.1° | 0.6° |
| CAT | CAS | NAO | CAL | 175.1° | 179.7° |
| CAT | CAS | NAO | SAU | 131.7° | 144.6° |
| CAT | CAS | CAL | CAI | 3.4° | 0.3° |
| CAT | CAS | NAO | H8 | 106.4° | 35.3° |
| CAT | CAS | CAL | H9 | 176.6° | 179.7° |
| CAS | CAT | CAM | H11 | 176.9° | 179.8° |
| CAH | CAK | CAR | CAJ | 2.4° | 0.0° |
| CAH | CAK | CAR | H5 | 180.0° | 180.0° |
| CAH | CAK | CAR | CAN | 177.0° | 179.8° |
| CAK | CAH | CAF | H3 | 179.9° | 179.9° |
| CAM | CAQ | BR | CAI | 177.5° | 180.0° |
| CAM | CAQ | CAI | CAL | 0.6° | 0.0° |
| CAM | CAQ | CAI | H10 | 179.4° | 180.0° |
| CAJ | CAR | CAK | CAN | 174.6° | 179.8° |
| CAJ | CAR | CAN | SAU | 106.8° | 90.0° |
| CAR | CAJ | CAG | H2 | 178.0° | 180.0° |
| CAJ | CAR | CAK | H5 | 177.6° | 180.0° |
| CAJ | CAR | CAN | H6 | 132.7° | 150.0° |
| CAJ | CAR | CAN | H7 | 13.7° | 30.1° |
| CAS | NAO | SAU | H8 | 121.8° | 179.9° |
| CAS | NAO | SAU | OAB | 167.5° | 56.1° |
| NAO | CAS | CAL | CAI | 178.6° | 180.0° |
| CAS | NAO | SAU | CAN | 47.2° | 59.9° |
| CAS | NAO | SAU | OAC | 72.1° | 176.0° |
| NAO | CAS | CAL | H9 | 1.4° | 0.0° |
| SAU | NAO | CAS | CAL | 53.1° | 35.7° |
| NAO | SAU | CAN | CAR | 59.0° | 180.0° |
| NAO | SAU | OAB | CAN | 116.7° | 111.7° |
| NAO | SAU | OAB | OAC | 114.9° | 116.8° |
| NAO | SAU | CAN | OAC | 115.2° | 111.7° |
| NAO | SAU | CAN | H6 | 179.5° | 60.1° |
| NAO | SAU | CAN | H7 | 61.5° | 59.9° |
| CAK | CAR | CAN | SAU | 78.5° | 90.2° |
| CAK | CAR | CAJ | H1 | 177.1° | 179.7° |
| CAR | CAK | CAH | H4 | 179.0° | 179.9° |
| CAK | CAR | CAN | H6 | 42.0° | 29.8° |
| CAK | CAR | CAN | H7 | 161.0° | 149.7° |
| CAS | CAL | CAI | CAQ | 1.7° | 0.0° |
| CAS | CAL | CAI | H9 | 180.0° | 180.0° |
| CAL | CAS | NAO | H8 | 68.7° | 144.3° |
| CAS | CAL | CAI | H10 | 178.3° | 180.0° |
| BR | CAQ | CAI | CAL | 178.2° | 180.0° |
| BR | CAQ | CAI | H10 | 1.8° | 0.0° |
| BR | CAQ | CAM | H11 | 1.1° | 0.1° |
| CAQ | CAI | CAL | H10 | 180.0° | 180.0° |
| CAQ | CAI | CAL | H9 | 178.3° | 180.0° |
| CAI | CAQ | CAM | H11 | 178.7° | 180.0° |
| CAR | CAN | SAU | OAB | 56.5° | 68.4° |
| CAR | CAN | SAU | H6 | 120.5° | 119.9° |
| CAR | CAN | SAU | H7 | 120.5° | 120.0° |
| CAR | CAN | SAU | OAC | 174.2° | 68.3° |
| CAN | CAR | CAJ | H1 | 2.4° | 0.1° |
| CAN | CAR | CAK | H5 | 3.0° | 0.2° |
| CAR | CAN | H6 | H7 | 118.4° | 120.0° |
| OAB | SAU | CAN | OAC | 129.3° | 136.7° |
| OAB | SAU | CAN | H6 | 64.0° | 171.7° |
| OAB | SAU | CAN | H7 | 177.0° | 51.7° |
| OAB | SAU | NAO | H8 | 70.7° | 123.9° |
| SAU | CAN | H6 | H7 | 118.5° | 120.0° |
| CAN | SAU | NAO | H8 | 169.0° | 120.0° |
| OAC | SAU | CAN | H6 | 65.3° | 51.6° |
| OAC | SAU | CAN | H7 | 53.7° | 171.6° |
| OAC | SAU | NAO | H8 | 49.7° | 4.0° |
| H1 | CAJ | CAG | H2 | 2.0° | 0.3° |
| H2 | CAG | CAF | H3 | 0.6° | 0.1° |
| H3 | CAF | CAH | H4 | 0.1° | 0.0° |
| H4 | CAH | CAK | H5 | 1.0° | 0.1° |
| H9 | CAL | CAI | H10 | 1.7° | 0.0° |
