31D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAS | CAQ | doub | 1.22Å | 1.20Å | |
| CBB | CAY | sing | 1.53Å | 1.52Å | |
| CAZ | CAY | sing | 1.53Å | 1.50Å | |
| CAT | CAU | doub | 1.38Å | 1.38Å | Aromatic |
| CAT | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | sing | 1.48Å | 1.57Å | |
| CAQ | NAP | sing | 1.35Å | 1.49Å | |
| CAR | CAX | doub | 1.40Å | 1.40Å | Aromatic |
| CAV | CAY | sing | 1.51Å | 1.55Å | |
| CAV | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAY | CBA | sing | 1.53Å | 1.55Å | |
| CAX | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| NAP | CAD | sing | 1.39Å | 1.44Å | |
| OBD | CBC | doub | 1.21Å | 1.32Å | |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| NAH | CAJ | sing | 1.39Å | 1.42Å | |
| NAH | CAG | sing | 1.35Å | 1.45Å | |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.41Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.40Å | 1.37Å | Aromatic |
| CAJ | CAO | doub | 1.39Å | 1.38Å | Aromatic |
| CAM | CBC | sing | 1.48Å | 1.61Å | |
| CAM | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CBC | OBE | sing | 1.35Å | 1.28Å | |
| CAE | CAG | sing | 1.47Å | 1.58Å | |
| CAE | CAF | doub | 1.40Å | 1.38Å | Aromatic |
| CAG | OAI | doub | 1.22Å | 1.22Å | |
| CAB | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | H1 | sing | 1.09Å | 1.10Å | |
| CAZ | H2 | sing | 1.09Å | 1.10Å | |
| CAZ | H3 | sing | 1.09Å | 1.10Å | |
| CBA | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.09Å | 1.10Å | |
| CBA | H6 | sing | 1.09Å | 1.10Å | |
| CBB | H7 | sing | 1.09Å | 1.10Å | |
| CBB | H8 | sing | 1.09Å | 1.10Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| CAW | H10 | sing | 1.08Å | 1.08Å | |
| CAX | H11 | sing | 1.08Å | 1.08Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| NAP | H14 | sing | 0.97Å | 1.00Å | |
| CAC | H15 | sing | 1.08Å | 1.08Å | |
| CAB | H16 | sing | 1.08Å | 1.08Å | |
| CAA | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| NAH | H19 | sing | 0.97Å | 1.00Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAL | H21 | sing | 1.08Å | 1.08Å | |
| OBE | H22 | sing | 0.97Å | 0.95Å | |
| CAN | H23 | sing | 1.08Å | 1.08Å | |
| CAO | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAS | CAQ | CAR | 119.6° | 120.0° |
| OAS | CAQ | NAP | 120.0° | 120.0° |
| CBB | CAY | CAZ | 108.3° | 109.5° |
| CBB | CAY | CAV | 110.3° | 109.5° |
| CBB | CAY | CBA | 109.3° | 109.5° |
| CAY | CBB | H7 | 109.5° | 109.4° |
| CAY | CBB | H8 | 109.4° | 109.4° |
| CAY | CBB | H9 | 109.5° | 109.5° |
| CAZ | CAY | CAV | 109.4° | 109.5° |
| CAZ | CAY | CBA | 110.0° | 109.5° |
| CAY | CAZ | H1 | 109.5° | 109.5° |
| CAY | CAZ | H2 | 109.5° | 109.4° |
| CAY | CAZ | H3 | 109.5° | 109.4° |
| CAU | CAT | CAR | 120.1° | 119.9° |
| CAT | CAU | CAV | 120.1° | 120.1° |
| CAT | CAU | H12 | 120.0° | 119.9° |
| CAU | CAT | H13 | 119.9° | 120.0° |
| CAT | CAR | CAQ | 120.2° | 120.2° |
| CAT | CAR | CAX | 119.6° | 119.7° |
| CAR | CAT | H13 | 120.0° | 120.1° |
| CAU | CAV | CAY | 120.3° | 119.9° |
| CAU | CAV | CAW | 119.9° | 120.3° |
| CAV | CAU | H12 | 119.9° | 119.9° |
| CAR | CAQ | NAP | 120.4° | 120.0° |
| CAQ | CAR | CAX | 120.1° | 120.2° |
| CAQ | NAP | CAD | 119.4° | 120.0° |
| CAQ | NAP | H14 | 120.3° | 120.0° |
| CAR | CAX | CAW | 120.2° | 119.9° |
| CAR | CAX | H11 | 119.9° | 120.0° |
| CAY | CAV | CAW | 119.8° | 119.9° |
| CAV | CAY | CBA | 109.5° | 109.4° |
| CAV | CAW | CAX | 120.1° | 120.2° |
| CAV | CAW | H10 | 120.0° | 119.9° |
| CAY | CBA | H4 | 109.5° | 109.5° |
| CAY | CBA | H5 | 109.4° | 109.5° |
| CAY | CBA | H6 | 109.5° | 109.5° |
| CAX | CAW | H10 | 119.9° | 119.9° |
| CAW | CAX | H11 | 119.9° | 120.1° |
| NAP | CAD | CAC | 119.4° | 120.2° |
| NAP | CAD | CAE | 121.1° | 120.2° |
| CAD | NAP | H14 | 120.3° | 120.0° |
| OBD | CBC | CAM | 120.5° | 120.0° |
| OBD | CBC | OBE | 119.7° | 120.1° |
| CAL | CAK | CAJ | 120.1° | 120.1° |
| CAK | CAL | CAM | 120.1° | 119.9° |
| CAL | CAK | H20 | 120.0° | 120.0° |
| CAK | CAL | H21 | 120.0° | 120.1° |
| CAK | CAJ | NAH | 119.8° | 119.9° |
| CAK | CAJ | CAO | 119.9° | 120.2° |
| CAJ | CAK | H20 | 120.0° | 120.0° |
| CAJ | NAH | CAG | 117.9° | 120.0° |
| NAH | CAJ | CAO | 120.3° | 119.9° |
| CAJ | NAH | H19 | 121.1° | 120.0° |
| NAH | CAG | CAE | 122.0° | 120.0° |
| NAH | CAG | OAI | 119.1° | 120.0° |
| CAG | NAH | H19 | 121.1° | 120.0° |
| CAC | CAD | CAE | 119.6° | 119.6° |
| CAD | CAC | CAB | 120.4° | 120.1° |
| CAD | CAC | H15 | 119.8° | 120.0° |
| CAD | CAE | CAG | 121.9° | 120.2° |
| CAD | CAE | CAF | 119.8° | 119.6° |
| CAC | CAB | CAA | 119.9° | 120.4° |
| CAB | CAC | H15 | 119.8° | 119.9° |
| CAC | CAB | H16 | 120.0° | 119.8° |
| CAL | CAM | CBC | 120.0° | 120.0° |
| CAL | CAM | CAN | 120.0° | 119.9° |
| CAM | CAL | H21 | 119.9° | 120.0° |
| CAJ | CAO | CAN | 119.9° | 120.0° |
| CAJ | CAO | H24 | 120.0° | 120.0° |
| CBC | CAM | CAN | 120.0° | 120.1° |
| CAM | CBC | OBE | 119.8° | 119.9° |
| CAM | CAN | CAO | 120.1° | 119.9° |
| CAM | CAN | H23 | 120.0° | 120.1° |
| CAO | CAN | H23 | 119.9° | 120.0° |
| CAN | CAO | H24 | 120.1° | 120.0° |
| CBC | OBE | H22 | 109.5° | 116.9° |
| CAG | CAE | CAF | 118.3° | 120.2° |
| CAE | CAG | OAI | 118.9° | 120.0° |
| CAE | CAF | CAA | 120.3° | 119.9° |
| CAE | CAF | H18 | 119.9° | 120.1° |
| CAB | CAA | CAF | 120.1° | 120.4° |
| CAA | CAB | H16 | 120.1° | 119.8° |
| CAB | CAA | H17 | 120.0° | 119.8° |
| CAF | CAA | H17 | 120.0° | 119.8° |
| CAA | CAF | H18 | 119.9° | 120.0° |
| H1 | CAZ | H2 | 109.5° | 109.5° |
| H1 | CAZ | H3 | 109.4° | 109.5° |
| H2 | CAZ | H3 | 109.5° | 109.4° |
| H4 | CBA | H5 | 109.5° | 109.4° |
| H4 | CBA | H6 | 109.4° | 109.4° |
| H5 | CBA | H6 | 109.5° | 109.4° |
| H7 | CBB | H8 | 109.5° | 109.5° |
| H7 | CBB | H9 | 109.5° | 109.5° |
| H8 | CBB | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAS | CAQ | CAR | CAT | 70.9° | 0.0° |
| OAS | CAQ | CAR | NAP | 179.9° | 180.0° |
| OAS | CAQ | CAR | CAX | 108.9° | 179.7° |
| OAS | CAQ | NAP | CAD | 179.9° | 5.5° |
| OAS | CAQ | NAP | H14 | 0.1° | 174.4° |
| CBB | CAY | CAZ | CAV | 120.2° | 120.0° |
| CBB | CAY | CAZ | CBA | 119.4° | 120.0° |
| CBB | CAY | CAV | CAU | 25.4° | 0.2° |
| CBB | CAY | CAV | CBA | 120.3° | 120.0° |
| CBB | CAY | CAV | CAW | 154.4° | 180.0° |
| CBB | CAY | CAZ | H1 | 180.0° | 180.0° |
| CBB | CAY | CAZ | H2 | 60.0° | 60.0° |
| CBB | CAY | CAZ | H3 | 60.0° | 60.0° |
| CBB | CAY | CBA | H4 | 180.0° | 60.0° |
| CBB | CAY | CBA | H5 | 60.0° | 60.0° |
| CBB | CAY | CBA | H6 | 60.0° | 180.0° |
| CAY | CBB | H7 | H8 | 120.0° | 120.0° |
| CAY | CBB | H7 | H9 | 120.0° | 120.0° |
| CAY | CBB | H8 | H9 | 120.0° | 120.0° |
| CAZ | CAY | CAV | CAU | 144.5° | 120.3° |
| CAZ | CAY | CAV | CBA | 120.6° | 120.0° |
| CAZ | CAY | CAV | CAW | 35.4° | 59.9° |
| CAY | CAZ | H1 | H2 | 120.0° | 120.0° |
| CAY | CAZ | H1 | H3 | 120.0° | 120.0° |
| CAY | CAZ | H2 | H3 | 120.0° | 119.9° |
| CAZ | CAY | CBA | H4 | 61.2° | 60.0° |
| CAZ | CAY | CBA | H5 | 58.8° | 180.0° |
| CAZ | CAY | CBA | H6 | 178.8° | 59.9° |
| CAZ | CAY | CBB | H7 | 180.0° | 60.0° |
| CAZ | CAY | CBB | H8 | 60.0° | 180.0° |
| CAZ | CAY | CBB | H9 | 60.0° | 60.0° |
| CAU | CAT | CAR | H13 | 180.0° | 179.9° |
| CAT | CAU | CAV | H12 | 180.0° | 179.9° |
| CAU | CAT | CAR | CAQ | 179.9° | 180.0° |
| CAU | CAT | CAR | CAX | 0.1° | 0.3° |
| CAT | CAU | CAV | CAY | 179.8° | 180.0° |
| CAT | CAU | CAV | CAW | 0.0° | 0.2° |
| CAR | CAT | CAU | CAV | 0.1° | 0.1° |
| CAT | CAR | CAQ | CAX | 179.8° | 179.7° |
| CAT | CAR | CAQ | NAP | 109.2° | 180.0° |
| CAT | CAR | CAX | CAW | 0.1° | 0.3° |
| CAT | CAR | CAX | H11 | 179.9° | 179.7° |
| CAR | CAT | CAU | H12 | 179.9° | 180.0° |
| CAU | CAV | CAY | CAW | 179.9° | 179.8° |
| CAU | CAV | CAY | CBA | 94.9° | 119.8° |
| CAU | CAV | CAW | CAX | 0.0° | 0.2° |
| CAU | CAV | CAW | H10 | 180.0° | 179.8° |
| CAV | CAU | CAT | H13 | 179.9° | 180.0° |
| CAQ | CAR | CAX | CAW | 179.9° | 180.0° |
| CAR | CAQ | NAP | CAD | 0.2° | 174.5° |
| CAQ | CAR | CAX | H11 | 0.1° | 0.1° |
| CAQ | CAR | CAT | H13 | 0.1° | 0.0° |
| CAR | CAQ | NAP | H14 | 179.8° | 5.6° |
| NAP | CAQ | CAR | CAX | 71.0° | 0.3° |
| CAQ | NAP | CAD | H14 | 180.0° | 179.9° |
| CAQ | NAP | CAD | CAC | 1.3° | 25.3° |
| CAQ | NAP | CAD | CAE | 178.9° | 154.5° |
| CAR | CAX | CAW | CAV | 0.1° | 0.0° |
| CAR | CAX | CAW | H11 | 180.0° | 179.9° |
| CAR | CAX | CAW | H10 | 179.9° | 180.0° |
| CAX | CAR | CAT | H13 | 179.9° | 179.7° |
| CAY | CAV | CAW | CAX | 179.8° | 180.0° |
| CAV | CAY | CAZ | H1 | 59.8° | 60.0° |
| CAV | CAY | CAZ | H2 | 60.3° | 60.1° |
| CAV | CAY | CAZ | H3 | 179.7° | 180.0° |
| CAV | CAY | CBA | H4 | 59.1° | 180.0° |
| CAV | CAY | CBA | H5 | 179.1° | 60.0° |
| CAV | CAY | CBA | H6 | 60.9° | 60.0° |
| CAV | CAY | CBB | H7 | 60.3° | 60.0° |
| CAV | CAY | CBB | H8 | 179.7° | 60.0° |
| CAV | CAY | CBB | H9 | 59.7° | 180.0° |
| CAY | CAV | CAW | H10 | 0.1° | 0.0° |
| CAY | CAV | CAU | H12 | 0.1° | 0.1° |
| CAW | CAV | CAY | CBA | 85.3° | 60.0° |
| CAV | CAW | CAX | H10 | 180.0° | 180.0° |
| CAV | CAW | CAX | H11 | 179.9° | 180.0° |
| CAW | CAV | CAU | H12 | 180.0° | 179.7° |
| CBA | CAY | CAZ | H1 | 60.6° | 60.0° |
| CBA | CAY | CAZ | H2 | 179.4° | 180.0° |
| CBA | CAY | CAZ | H3 | 59.4° | 60.0° |
| CAY | CBA | H4 | H5 | 120.0° | 120.1° |
| CAY | CBA | H4 | H6 | 120.0° | 120.0° |
| CAY | CBA | H5 | H6 | 120.0° | 120.1° |
| CBA | CAY | CBB | H7 | 60.1° | 180.0° |
| CBA | CAY | CBB | H8 | 59.8° | 60.0° |
| CBA | CAY | CBB | H9 | 179.8° | 60.0° |
| NAP | CAD | CAC | CAE | 179.9° | 179.8° |
| NAP | CAD | CAC | CAB | 179.9° | 180.0° |
| NAP | CAD | CAE | CAG | 0.1° | 0.0° |
| NAP | CAD | CAE | CAF | 179.9° | 179.7° |
| NAP | CAD | CAC | H15 | 0.2° | 0.0° |
| OBD | CBC | CAM | CAL | 52.5° | 0.0° |
| OBD | CBC | CAM | OBE | 179.8° | 180.0° |
| OBD | CBC | CAM | CAN | 127.5° | 180.0° |
| OBD | CBC | OBE | H22 | 0.0° | 0.0° |
| CAL | CAK | CAJ | H20 | 180.0° | 179.9° |
| CAL | CAK | CAJ | NAH | 179.6° | 180.0° |
| CAK | CAL | CAM | H21 | 180.0° | 179.9° |
| CAL | CAK | CAJ | CAO | 0.3° | 0.3° |
| CAK | CAL | CAM | CBC | 180.0° | 179.9° |
| CAK | CAL | CAM | CAN | 0.0° | 0.1° |
| CAK | CAJ | NAH | CAO | 179.3° | 179.7° |
| CAK | CAJ | NAH | CAG | 88.8° | 144.6° |
| CAJ | CAK | CAL | CAM | 0.1° | 0.1° |
| CAK | CAJ | CAO | CAN | 0.5° | 0.6° |
| CAK | CAJ | NAH | H19 | 91.1° | 35.4° |
| CAJ | CAK | CAL | H21 | 179.9° | 180.0° |
| CAK | CAJ | CAO | H24 | 179.6° | 179.7° |
| CAJ | NAH | CAG | H19 | 180.0° | 179.9° |
| NAH | CAJ | CAO | CAN | 179.7° | 179.7° |
| CAJ | NAH | CAG | CAE | 180.0° | 175.3° |
| CAJ | NAH | CAG | OAI | 0.0° | 4.8° |
| NAH | CAJ | CAK | H20 | 0.4° | 0.1° |
| NAH | CAJ | CAO | H24 | 0.3° | 0.0° |
| NAH | CAG | CAE | CAD | 0.1° | 175.0° |
| CAG | NAH | CAJ | CAO | 90.4° | 35.1° |
| NAH | CAG | CAE | OAI | 180.0° | 180.0° |
| NAH | CAG | CAE | CAF | 180.0° | 5.2° |
| CAD | CAC | CAB | H15 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAG | 180.0° | 179.8° |
| CAC | CAD | CAE | CAF | 0.0° | 0.5° |
| CAD | CAC | CAB | CAA | 0.0° | 0.1° |
| CAC | CAD | NAP | H14 | 178.7° | 154.8° |
| CAD | CAC | CAB | H16 | 179.9° | 180.0° |
| CAE | CAD | CAC | CAB | 0.0° | 0.2° |
| CAD | CAE | CAG | CAF | 180.0° | 179.7° |
| CAD | CAE | CAG | OAI | 179.9° | 5.0° |
| CAD | CAE | CAF | CAA | 0.0° | 0.5° |
| CAE | CAD | NAP | H14 | 1.1° | 25.4° |
| CAE | CAD | CAC | H15 | 180.0° | 179.8° |
| CAD | CAE | CAF | H18 | 179.9° | 179.7° |
| CAC | CAB | CAA | H16 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 0.0° | 0.0° |
| CAC | CAB | CAA | H17 | 179.9° | 180.0° |
| CAL | CAM | CBC | CAN | 180.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.3° |
| CAL | CAM | CBC | OBE | 127.3° | 180.0° |
| CAM | CAL | CAK | H20 | 180.0° | 180.0° |
| CAL | CAM | CAN | H23 | 179.9° | 180.0° |
| CAJ | CAO | CAN | CAM | 0.4° | 0.6° |
| CAJ | CAO | CAN | H24 | 180.0° | 179.7° |
| CAO | CAJ | NAH | H19 | 89.6° | 144.9° |
| CAO | CAJ | CAK | H20 | 179.7° | 179.8° |
| CAJ | CAO | CAN | H23 | 179.6° | 179.8° |
| CBC | CAM | CAN | CAO | 179.9° | 179.7° |
| CBC | CAM | CAL | H21 | 0.0° | 0.0° |
| CAM | CBC | OBE | H22 | 179.8° | 180.0° |
| CBC | CAM | CAN | H23 | 0.1° | 0.0° |
| CAM | CAN | CAO | H23 | 180.0° | 179.7° |
| CAN | CAM | CBC | OBE | 52.7° | 0.0° |
| CAN | CAM | CAL | H21 | 180.0° | 180.0° |
| CAM | CAN | CAO | H24 | 179.7° | 179.7° |
| CAG | CAE | CAF | CAA | 180.0° | 179.7° |
| CAG | CAE | CAF | H18 | 0.0° | 0.0° |
| CAE | CAG | NAH | H19 | 0.0° | 4.8° |
| CAF | CAE | CAG | OAI | 0.0° | 174.7° |
| CAE | CAF | CAA | CAB | 0.0° | 0.3° |
| CAE | CAF | CAA | H18 | 180.0° | 179.7° |
| CAE | CAF | CAA | H17 | 180.0° | 179.7° |
| OAI | CAG | NAH | H19 | 180.0° | 175.2° |
| CAB | CAA | CAF | H17 | 180.0° | 180.0° |
| CAA | CAB | CAC | H15 | 179.9° | 180.0° |
| CAB | CAA | CAF | H18 | 180.0° | 180.0° |
| CAF | CAA | CAB | H16 | 179.9° | 179.9° |
| H1 | CAZ | H2 | H3 | 120.0° | 120.1° |
| H4 | CBA | H5 | H6 | 120.0° | 119.9° |
| H7 | CBB | H8 | H9 | 120.0° | 120.1° |
| H10 | CAW | CAX | H11 | 0.1° | 0.0° |
| H12 | CAU | CAT | H13 | 0.1° | 0.0° |
| H15 | CAC | CAB | H16 | 0.1° | 0.1° |
| H16 | CAB | CAA | H17 | 0.1° | 0.1° |
| H17 | CAA | CAF | H18 | 0.0° | 0.0° |
| H20 | CAK | CAL | H21 | 0.1° | 0.1° |
| H23 | CAN | CAO | H24 | 0.3° | 0.0° |
