31O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAP | sing | 1.51Å | 1.53Å | |
| NAO | CAP | doub | 1.31Å | 1.35Å | Aromatic |
| NAO | NAN | sing | 1.29Å | 1.22Å | Aromatic |
| CAP | NAK | sing | 1.36Å | 1.33Å | Aromatic |
| CBD | CAS | sing | 1.53Å | 1.54Å | |
| CAF | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| NAN | CAJ | doub | 1.30Å | 1.34Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| NAK | CAJ | sing | 1.36Å | 1.34Å | Aromatic |
| NAK | CAE | sing | 1.40Å | 1.36Å | |
| CAJ | CAI | sing | 1.51Å | 1.41Å | |
| CAE | CAD | doub | 1.40Å | 1.41Å | Aromatic |
| CAM | OAL | sing | 1.43Å | 1.44Å | |
| CAS | CAI | sing | 1.53Å | 1.52Å | |
| CAS | CAT | sing | 1.51Å | 1.56Å | |
| CAI | NAH | sing | 1.47Å | 1.50Å | |
| CAB | OAL | sing | 1.36Å | 1.38Å | |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAG | sing | 1.47Å | 1.40Å | |
| CAT | OAU | sing | 1.34Å | 1.36Å | |
| CAT | OAV | doub | 1.21Å | 1.24Å | |
| OAU | CAW | sing | 1.45Å | 1.43Å | |
| NAH | CAG | doub | 1.29Å | 1.35Å | |
| CAG | CAQ | sing | 1.48Å | 1.41Å | |
| CAQ | CBB | doub | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAX | sing | 1.40Å | 1.40Å | Aromatic |
| CBB | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | CL1 | sing | 1.74Å | 1.74Å | |
| CAW | H1 | sing | 1.09Å | 1.10Å | |
| CAW | H2 | sing | 1.09Å | 1.10Å | |
| CAW | H3 | sing | 1.09Å | 1.10Å | |
| CAS | H4 | sing | 1.09Å | 1.10Å | |
| CBD | H5 | sing | 1.09Å | 1.10Å | |
| CBD | H6 | sing | 1.09Å | 1.10Å | |
| CBD | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAA | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAC | H17 | sing | 1.08Å | 1.08Å | |
| CAX | H18 | sing | 1.08Å | 1.08Å | |
| CAY | H19 | sing | 1.08Å | 1.08Å | |
| CBA | H20 | sing | 1.08Å | 1.08Å | |
| CBB | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAP | NAO | 124.4° | 126.6° |
| CAR | CAP | NAK | 125.8° | 126.5° |
| CAP | CAR | H9 | 109.5° | 109.4° |
| CAP | CAR | H10 | 109.5° | 109.5° |
| CAP | CAR | H11 | 109.4° | 109.5° |
| CAP | NAO | NAN | 108.7° | 109.9° |
| NAO | CAP | NAK | 109.8° | 106.9° |
| NAO | NAN | CAJ | 108.8° | 109.6° |
| CAP | NAK | CAJ | 103.0° | 106.1° |
| CAP | NAK | CAE | 136.6° | 127.8° |
| CBD | CAS | CAI | 107.5° | 109.5° |
| CBD | CAS | CAT | 110.4° | 109.5° |
| CBD | CAS | H4 | 109.7° | 109.5° |
| CAS | CBD | H5 | 109.5° | 109.5° |
| CAS | CBD | H6 | 109.5° | 109.5° |
| CAS | CBD | H7 | 109.4° | 109.5° |
| CAA | CAF | CAE | 120.3° | 120.5° |
| CAF | CAA | CAB | 121.0° | 119.9° |
| CAA | CAF | H12 | 119.8° | 119.8° |
| CAF | CAA | H13 | 119.5° | 120.0° |
| CAF | CAE | NAK | 116.6° | 118.2° |
| CAF | CAE | CAD | 118.3° | 119.9° |
| CAE | CAF | H12 | 119.9° | 119.7° |
| NAN | CAJ | NAK | 109.7° | 107.4° |
| NAN | CAJ | CAI | 126.6° | 127.5° |
| CAA | CAB | OAL | 124.3° | 119.9° |
| CAA | CAB | CAC | 118.8° | 120.2° |
| CAB | CAA | H13 | 119.5° | 120.1° |
| CAJ | NAK | CAE | 120.3° | 126.0° |
| NAK | CAJ | CAI | 123.7° | 125.1° |
| NAK | CAE | CAD | 125.1° | 121.8° |
| CAJ | CAI | CAS | 115.4° | 109.8° |
| CAJ | CAI | NAH | 105.6° | 107.8° |
| CAJ | CAI | H8 | 107.5° | 109.9° |
| CAE | CAD | CAC | 121.1° | 119.0° |
| CAE | CAD | CAG | 124.4° | 123.0° |
| CAM | OAL | CAB | 120.0° | 117.1° |
| OAL | CAM | H14 | 109.5° | 109.5° |
| OAL | CAM | H15 | 109.5° | 109.5° |
| OAL | CAM | H16 | 109.5° | 109.5° |
| CAI | CAS | CAT | 109.7° | 109.5° |
| CAS | CAI | NAH | 115.0° | 109.8° |
| CAI | CAS | H4 | 110.0° | 109.4° |
| CAS | CAI | H8 | 106.3° | 109.8° |
| CAS | CAT | OAU | 114.9° | 120.0° |
| CAS | CAT | OAV | 122.3° | 119.9° |
| CAT | CAS | H4 | 109.5° | 109.5° |
| CAI | NAH | CAG | 121.6° | 121.9° |
| NAH | CAI | H8 | 106.5° | 109.8° |
| OAL | CAB | CAC | 116.9° | 119.9° |
| CAB | CAC | CAD | 120.5° | 120.5° |
| CAB | CAC | H17 | 119.7° | 119.8° |
| CAC | CAD | CAG | 114.5° | 118.0° |
| CAD | CAC | H17 | 119.8° | 119.7° |
| CAD | CAG | NAH | 119.5° | 128.0° |
| CAD | CAG | CAQ | 120.9° | 116.0° |
| OAU | CAT | OAV | 122.8° | 120.1° |
| CAT | OAU | CAW | 114.1° | 117.0° |
| OAU | CAW | H1 | 109.5° | 109.5° |
| OAU | CAW | H2 | 109.5° | 109.4° |
| OAU | CAW | H3 | 109.5° | 109.4° |
| NAH | CAG | CAQ | 119.4° | 116.0° |
| CAG | CAQ | CBB | 120.9° | 120.1° |
| CAG | CAQ | CAX | 120.5° | 120.1° |
| CBB | CAQ | CAX | 118.6° | 119.7° |
| CAQ | CBB | CBA | 120.9° | 119.9° |
| CAQ | CBB | H21 | 119.6° | 120.1° |
| CAQ | CAX | CAY | 120.3° | 119.9° |
| CAQ | CAX | H18 | 119.8° | 120.0° |
| CBB | CBA | CAZ | 120.0° | 120.1° |
| CBB | CBA | H20 | 120.0° | 119.9° |
| CBA | CBB | H21 | 119.5° | 120.0° |
| CAX | CAY | CAZ | 120.3° | 120.1° |
| CAY | CAX | H18 | 119.8° | 120.1° |
| CAX | CAY | H19 | 119.8° | 119.9° |
| CBA | CAZ | CAY | 119.8° | 120.2° |
| CBA | CAZ | CL1 | 120.1° | 119.9° |
| CAZ | CBA | H20 | 120.0° | 119.9° |
| CAY | CAZ | CL1 | 120.2° | 119.9° |
| CAZ | CAY | H19 | 119.9° | 120.0° |
| H1 | CAW | H2 | 109.5° | 109.5° |
| H1 | CAW | H3 | 109.4° | 109.5° |
| H2 | CAW | H3 | 109.5° | 109.5° |
| H5 | CBD | H6 | 109.5° | 109.5° |
| H5 | CBD | H7 | 109.5° | 109.5° |
| H6 | CBD | H7 | 109.5° | 109.4° |
| H9 | CAR | H10 | 109.4° | 109.5° |
| H9 | CAR | H11 | 109.5° | 109.4° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H14 | CAM | H15 | 109.5° | 109.5° |
| H14 | CAM | H16 | 109.5° | 109.5° |
| H15 | CAM | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAP | NAO | NAK | 179.8° | 180.0° |
| CAR | CAP | NAO | NAN | 179.4° | 179.1° |
| CAR | CAP | NAK | CAJ | 179.3° | 178.2° |
| CAR | CAP | NAK | CAE | 0.2° | 3.7° |
| CAP | CAR | H9 | H10 | 120.0° | 120.1° |
| CAP | CAR | H9 | H11 | 120.0° | 119.9° |
| CAP | CAR | H10 | H11 | 120.0° | 120.0° |
| CAP | NAO | NAN | CAJ | 0.2° | 0.5° |
| NAO | CAP | NAK | CAJ | 0.9° | 1.8° |
| NAO | CAP | NAK | CAE | 180.0° | 176.4° |
| NAO | CAP | CAR | H9 | 0.0° | 89.9° |
| NAO | CAP | CAR | H10 | 120.0° | 150.0° |
| NAO | CAP | CAR | H11 | 120.0° | 30.0° |
| NAN | NAO | CAP | NAK | 0.7° | 0.9° |
| NAO | NAN | CAJ | NAK | 0.4° | 1.6° |
| NAO | NAN | CAJ | CAI | 178.4° | 178.0° |
| CAP | NAK | CAE | CAF | 45.4° | 34.4° |
| CAP | NAK | CAJ | NAN | 0.8° | 2.1° |
| CAP | NAK | CAJ | CAE | 179.3° | 178.2° |
| CAP | NAK | CAJ | CAI | 178.9° | 177.5° |
| CAP | NAK | CAE | CAD | 138.4° | 145.8° |
| NAK | CAP | CAR | H9 | 179.8° | 90.1° |
| NAK | CAP | CAR | H10 | 59.8° | 30.0° |
| NAK | CAP | CAR | H11 | 60.2° | 150.0° |
| CBD | CAS | CAI | CAJ | 63.5° | 66.8° |
| CBD | CAS | CAI | CAT | 120.1° | 120.0° |
| CBD | CAS | CAI | H4 | 119.4° | 120.0° |
| CBD | CAS | CAT | H4 | 120.9° | 120.0° |
| CBD | CAS | CAI | NAH | 173.1° | 174.8° |
| CBD | CAS | CAT | OAU | 66.3° | 95.7° |
| CBD | CAS | CAT | OAV | 114.6° | 84.2° |
| CAS | CBD | H5 | H6 | 120.0° | 120.0° |
| CAS | CBD | H5 | H7 | 120.0° | 120.0° |
| CAS | CBD | H6 | H7 | 120.0° | 120.0° |
| CBD | CAS | CAI | H8 | 55.6° | 54.0° |
| CAA | CAF | CAE | H12 | 180.0° | 180.0° |
| CAF | CAA | CAB | H13 | 180.0° | 180.0° |
| CAA | CAF | CAE | NAK | 178.0° | 178.4° |
| CAA | CAF | CAE | CAD | 1.5° | 1.4° |
| CAF | CAA | CAB | OAL | 179.9° | 179.2° |
| CAF | CAA | CAB | CAC | 0.6° | 0.8° |
| CAE | CAF | CAA | CAB | 1.4° | 0.1° |
| CAF | CAE | NAK | CAJ | 133.6° | 143.4° |
| CAF | CAE | NAK | CAD | 176.3° | 179.8° |
| CAF | CAE | CAD | CAC | 0.9° | 2.2° |
| CAF | CAE | CAD | CAG | 178.6° | 175.8° |
| CAE | CAF | CAA | H13 | 178.6° | 179.9° |
| NAN | CAJ | NAK | CAI | 178.1° | 179.6° |
| NAN | CAJ | NAK | CAE | 179.9° | 176.1° |
| NAN | CAJ | CAI | CAS | 17.2° | 119.5° |
| NAN | CAJ | CAI | NAH | 111.0° | 121.0° |
| NAN | CAJ | CAI | H8 | 135.7° | 1.3° |
| CAA | CAB | OAL | CAM | 10.2° | 0.0° |
| CAA | CAB | OAL | CAC | 179.5° | 180.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.0° |
| CAB | CAA | CAF | H12 | 178.6° | 179.9° |
| CAA | CAB | CAC | H17 | 179.9° | 180.0° |
| CAJ | NAK | CAE | CAD | 42.7° | 36.3° |
| NAK | CAJ | CAI | CAS | 164.9° | 61.0° |
| NAK | CAJ | CAI | NAH | 66.9° | 58.6° |
| NAK | CAJ | CAI | H8 | 46.5° | 178.2° |
| CAE | NAK | CAJ | CAI | 1.8° | 4.3° |
| NAK | CAE | CAD | CAC | 177.1° | 177.6° |
| NAK | CAE | CAD | CAG | 2.4° | 4.5° |
| NAK | CAE | CAF | H12 | 2.0° | 1.6° |
| CAJ | CAI | CAS | NAH | 123.4° | 118.3° |
| CAJ | CAI | CAS | H8 | 119.1° | 120.9° |
| CAJ | CAI | CAS | CAT | 176.4° | 173.1° |
| CAJ | CAI | NAH | H8 | 114.1° | 119.7° |
| CAJ | CAI | NAH | CAG | 70.2° | 61.1° |
| CAJ | CAI | CAS | H4 | 55.9° | 53.1° |
| CAE | CAD | CAC | CAB | 0.1° | 1.5° |
| CAE | CAD | CAC | CAG | 179.6° | 178.1° |
| CAE | CAD | CAG | NAH | 41.6° | 41.8° |
| CAE | CAD | CAG | CAQ | 133.4° | 138.2° |
| CAD | CAE | CAF | H12 | 178.5° | 178.6° |
| CAE | CAD | CAC | H17 | 179.9° | 178.5° |
| CAM | OAL | CAB | CAC | 170.3° | 180.0° |
| OAL | CAM | H14 | H15 | 120.0° | 120.0° |
| OAL | CAM | H14 | H16 | 120.0° | 120.1° |
| OAL | CAM | H15 | H16 | 120.0° | 120.0° |
| CAI | CAS | CAT | H4 | 120.8° | 120.0° |
| CAS | CAI | NAH | H8 | 117.4° | 120.8° |
| CAI | CAS | CAT | OAU | 175.5° | 144.2° |
| CAI | CAS | CAT | OAV | 3.7° | 35.8° |
| CAS | CAI | NAH | CAG | 161.4° | 58.4° |
| CAI | CAS | CBD | H5 | 180.0° | 60.0° |
| CAI | CAS | CBD | H6 | 60.0° | 180.0° |
| CAI | CAS | CBD | H7 | 60.0° | 60.0° |
| CAT | CAS | CAI | NAH | 53.0° | 54.8° |
| CAS | CAT | OAU | OAV | 179.1° | 180.0° |
| CAS | CAT | OAU | CAW | 156.1° | 173.4° |
| CAT | CAS | CBD | H5 | 60.4° | 60.0° |
| CAT | CAS | CBD | H6 | 179.6° | 60.0° |
| CAT | CAS | CBD | H7 | 59.7° | 180.0° |
| CAT | CAS | CAI | H8 | 64.5° | 66.0° |
| CAI | NAH | CAG | CAD | 3.3° | 1.2° |
| CAI | NAH | CAG | CAQ | 178.4° | 178.8° |
| NAH | CAI | CAS | H4 | 67.5° | 65.2° |
| OAL | CAB | CAC | CAD | 179.4° | 179.9° |
| OAL | CAB | CAA | H13 | 0.1° | 0.8° |
| CAB | OAL | CAM | H14 | 180.0° | 180.0° |
| CAB | OAL | CAM | H15 | 60.0° | 60.0° |
| CAB | OAL | CAM | H16 | 60.0° | 59.9° |
| OAL | CAB | CAC | H17 | 0.6° | 0.0° |
| CAB | CAC | CAD | H17 | 180.0° | 180.0° |
| CAB | CAC | CAD | CAG | 179.5° | 176.5° |
| CAC | CAB | CAA | H13 | 179.4° | 179.2° |
| CAC | CAD | CAG | NAH | 137.9° | 140.2° |
| CAC | CAD | CAG | CAQ | 47.0° | 39.8° |
| CAD | CAG | NAH | CAQ | 175.1° | 180.0° |
| CAD | CAG | CAQ | CBB | 30.8° | 27.6° |
| CAD | CAG | CAQ | CAX | 149.9° | 152.7° |
| CAG | CAD | CAC | H17 | 0.5° | 3.4° |
| CAT | OAU | CAW | H1 | 180.0° | 176.3° |
| CAT | OAU | CAW | H2 | 60.0° | 63.7° |
| CAT | OAU | CAW | H3 | 60.0° | 56.2° |
| OAU | CAT | CAS | H4 | 54.7° | 24.2° |
| OAV | CAT | OAU | CAW | 24.8° | 6.6° |
| OAV | CAT | CAS | H4 | 124.4° | 155.8° |
| OAU | CAW | H1 | H2 | 120.0° | 120.0° |
| OAU | CAW | H1 | H3 | 120.0° | 120.0° |
| OAU | CAW | H2 | H3 | 120.0° | 119.9° |
| NAH | CAG | CAQ | CBB | 144.3° | 152.4° |
| NAH | CAG | CAQ | CAX | 35.1° | 27.3° |
| CAG | NAH | CAI | H8 | 44.0° | 179.2° |
| CAG | CAQ | CBB | CAX | 179.3° | 179.7° |
| CAG | CAQ | CBB | CBA | 179.4° | 179.8° |
| CAG | CAQ | CAX | CAY | 179.5° | 180.0° |
| CAG | CAQ | CAX | H18 | 0.5° | 0.1° |
| CAG | CAQ | CBB | H21 | 0.6° | 0.1° |
| CAQ | CBB | CBA | H21 | 180.0° | 179.7° |
| CBB | CAQ | CAX | CAY | 0.2° | 0.3° |
| CAQ | CBB | CBA | CAZ | 0.1° | 0.5° |
| CBB | CAQ | CAX | H18 | 179.8° | 179.7° |
| CAQ | CBB | CBA | H20 | 180.0° | 179.7° |
| CAX | CAQ | CBB | CBA | 0.1° | 0.6° |
| CAQ | CAX | CAY | H18 | 180.0° | 180.0° |
| CAQ | CAX | CAY | CAZ | 0.2° | 0.0° |
| CAQ | CAX | CAY | H19 | 179.8° | 180.0° |
| CAX | CAQ | CBB | H21 | 179.9° | 179.8° |
| CBB | CBA | CAZ | H20 | 180.0° | 179.7° |
| CBB | CBA | CAZ | CAY | 0.1° | 0.3° |
| CBB | CBA | CAZ | CL1 | 179.9° | 179.7° |
| CAX | CAY | CAZ | CBA | 0.2° | 0.0° |
| CAX | CAY | CAZ | H19 | 180.0° | 180.0° |
| CAX | CAY | CAZ | CL1 | 179.8° | 180.0° |
| CBA | CAZ | CAY | CL1 | 180.0° | 180.0° |
| CBA | CAZ | CAY | H19 | 179.8° | 180.0° |
| CAZ | CBA | CBB | H21 | 180.0° | 179.8° |
| CAZ | CAY | CAX | H18 | 179.8° | 180.0° |
| CAY | CAZ | CBA | H20 | 179.9° | 180.0° |
| CL1 | CAZ | CAY | H19 | 0.2° | 0.0° |
| CL1 | CAZ | CBA | H20 | 0.1° | 0.0° |
| H1 | CAW | H2 | H3 | 120.0° | 120.1° |
| H4 | CAS | CBD | H5 | 60.4° | 180.0° |
| H4 | CAS | CBD | H6 | 59.6° | 60.0° |
| H4 | CAS | CBD | H7 | 179.5° | 60.0° |
| H4 | CAS | CAI | H8 | 175.0° | 174.0° |
| H5 | CBD | H6 | H7 | 120.0° | 120.0° |
| H9 | CAR | H10 | H11 | 120.0° | 120.0° |
| H12 | CAF | CAA | H13 | 1.5° | 0.1° |
| H14 | CAM | H15 | H16 | 120.0° | 120.0° |
| H18 | CAX | CAY | H19 | 0.2° | 0.0° |
| H20 | CBA | CBB | H21 | 0.0° | 0.0° |
