D0H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAQ | sing | 1.53Å | 1.53Å | |
| CAP | NAN | sing | 1.47Å | 1.47Å | |
| NAN | CAM | sing | 1.35Å | 1.35Å | |
| CBB | CBA | doub | 1.38Å | 1.40Å | Aromatic |
| CBB | CBC | sing | 1.38Å | 1.40Å | Aromatic |
| CBA | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| OAO | CAM | doub | 1.22Å | 1.23Å | |
| CAM | NAL | sing | 1.35Å | 1.36Å | |
| CBC | CAX | doub | 1.39Å | 1.41Å | Aromatic |
| CAZ | CBD | sing | 1.51Å | 1.40Å | |
| CAZ | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| NAL | CAH | sing | 1.39Å | 1.35Å | |
| CAX | CAY | sing | 1.39Å | 1.41Å | Aromatic |
| CAX | NAK | sing | 1.40Å | 1.36Å | |
| CAI | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.41Å | Aromatic |
| CAH | NAG | sing | 1.33Å | 1.34Å | Aromatic |
| NAK | CAJ | sing | 1.39Å | 1.37Å | |
| CAJ | CAE | doub | 1.41Å | 1.43Å | Aromatic |
| NAG | CAF | doub | 1.32Å | 1.38Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAC | sing | 1.47Å | 1.41Å | |
| OAD | CAC | doub | 1.22Å | 1.23Å | |
| CAC | NAB | sing | 1.35Å | 1.36Å | |
| NAB | CAA | sing | 1.40Å | 1.34Å | |
| CAA | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAS | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAW | sing | 1.51Å | 1.39Å | |
| CBD | H1 | sing | 1.09Å | 1.10Å | |
| CBD | H2 | sing | 1.09Å | 1.10Å | |
| CBD | H3 | sing | 1.09Å | 1.10Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CBA | H5 | sing | 1.08Å | 1.08Å | |
| CBB | H6 | sing | 1.08Å | 1.08Å | |
| CBC | H7 | sing | 1.08Å | 1.08Å | |
| NAK | H8 | sing | 0.97Å | 1.00Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| NAL | H10 | sing | 0.97Å | 1.00Å | |
| NAN | H11 | sing | 0.97Å | 1.00Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| NAB | H18 | sing | 0.97Å | 1.00Å | |
| CAV | H19 | sing | 1.08Å | 1.08Å | |
| CAW | H20 | sing | 1.09Å | 1.10Å | |
| CAW | H21 | sing | 1.09Å | 1.10Å | |
| CAW | H22 | sing | 1.09Å | 1.10Å | |
| CAT | H23 | sing | 1.08Å | 1.08Å | |
| CAS | H24 | sing | 1.08Å | 1.08Å | |
| CAR | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAP | NAN | 109.2° | 109.5° |
| CAQ | CAP | H12 | 109.5° | 109.4° |
| CAQ | CAP | H13 | 109.5° | 109.5° |
| CAP | CAQ | H14 | 109.5° | 109.5° |
| CAP | CAQ | H15 | 109.5° | 109.4° |
| CAP | CAQ | H16 | 109.5° | 109.5° |
| CAP | NAN | CAM | 124.2° | 120.0° |
| CAP | NAN | H11 | 117.9° | 120.0° |
| NAN | CAP | H12 | 109.5° | 109.4° |
| NAN | CAP | H13 | 109.5° | 109.5° |
| NAN | CAM | OAO | 121.3° | 120.0° |
| NAN | CAM | NAL | 115.2° | 120.0° |
| CAM | NAN | H11 | 117.9° | 120.0° |
| CBA | CBB | CBC | 120.9° | 120.1° |
| CBB | CBA | CAZ | 119.6° | 120.2° |
| CBB | CBA | H5 | 120.2° | 119.9° |
| CBA | CBB | H6 | 119.6° | 120.0° |
| CBB | CBC | CAX | 120.7° | 119.9° |
| CBC | CBB | H6 | 119.5° | 119.9° |
| CBB | CBC | H7 | 119.7° | 120.0° |
| CBA | CAZ | CBD | 120.5° | 120.0° |
| CBA | CAZ | CAY | 119.4° | 120.1° |
| CAZ | CBA | H5 | 120.2° | 119.9° |
| OAO | CAM | NAL | 123.5° | 120.0° |
| CAM | NAL | CAH | 123.9° | 120.0° |
| CAM | NAL | H10 | 118.1° | 120.0° |
| CBC | CAX | CAY | 117.1° | 119.9° |
| CBC | CAX | NAK | 128.4° | 120.1° |
| CAX | CBC | H7 | 119.6° | 120.1° |
| CBD | CAZ | CAY | 120.2° | 119.9° |
| CAZ | CBD | H1 | 109.5° | 109.5° |
| CAZ | CBD | H2 | 109.5° | 109.5° |
| CAZ | CBD | H3 | 109.5° | 109.5° |
| CAZ | CAY | CAX | 122.3° | 119.9° |
| CAZ | CAY | H4 | 118.8° | 120.0° |
| NAL | CAH | CAI | 128.1° | 119.4° |
| NAL | CAH | NAG | 113.0° | 119.4° |
| CAH | NAL | H10 | 118.0° | 120.0° |
| CAY | CAX | NAK | 114.3° | 120.0° |
| CAX | CAY | H4 | 118.8° | 120.1° |
| CAX | NAK | CAJ | 129.6° | 120.0° |
| CAX | NAK | H8 | 115.2° | 120.0° |
| CAH | CAI | CAJ | 121.9° | 119.1° |
| CAI | CAH | NAG | 118.9° | 121.1° |
| CAH | CAI | H9 | 119.1° | 120.5° |
| CAI | CAJ | NAK | 127.3° | 120.9° |
| CAI | CAJ | CAE | 117.8° | 118.2° |
| CAJ | CAI | H9 | 119.1° | 120.4° |
| CAH | NAG | CAF | 121.8° | 122.0° |
| NAK | CAJ | CAE | 114.9° | 120.9° |
| CAJ | NAK | H8 | 115.2° | 120.0° |
| CAJ | CAE | CAF | 118.0° | 118.9° |
| CAJ | CAE | CAC | 123.7° | 120.5° |
| NAG | CAF | CAE | 121.6° | 120.7° |
| NAG | CAF | H17 | 119.2° | 119.6° |
| CAF | CAE | CAC | 118.2° | 120.6° |
| CAE | CAF | H17 | 119.2° | 119.6° |
| CAE | CAC | OAD | 118.8° | 120.0° |
| CAE | CAC | NAB | 118.7° | 120.0° |
| OAD | CAC | NAB | 122.4° | 120.0° |
| CAC | NAB | CAA | 119.4° | 120.0° |
| CAC | NAB | H18 | 120.3° | 120.0° |
| NAB | CAA | CAR | 120.4° | 120.0° |
| NAB | CAA | CAV | 120.0° | 120.1° |
| CAA | NAB | H18 | 120.3° | 120.0° |
| CAR | CAA | CAV | 119.6° | 119.9° |
| CAA | CAR | CAS | 121.3° | 119.9° |
| CAA | CAR | H25 | 119.3° | 120.1° |
| CAA | CAV | CAU | 119.3° | 119.9° |
| CAA | CAV | H19 | 120.3° | 120.1° |
| CAR | CAS | CAT | 118.9° | 120.1° |
| CAR | CAS | H24 | 120.6° | 120.0° |
| CAS | CAR | H25 | 119.4° | 120.0° |
| CAV | CAU | CAT | 120.9° | 120.1° |
| CAV | CAU | CAW | 120.0° | 119.9° |
| CAU | CAV | H19 | 120.3° | 120.0° |
| CAS | CAT | CAU | 120.0° | 120.2° |
| CAS | CAT | H23 | 120.0° | 120.0° |
| CAT | CAS | H24 | 120.6° | 120.0° |
| CAT | CAU | CAW | 119.2° | 120.0° |
| CAU | CAT | H23 | 120.0° | 119.9° |
| CAU | CAW | H20 | 109.5° | 109.5° |
| CAU | CAW | H21 | 109.5° | 109.5° |
| CAU | CAW | H22 | 109.5° | 109.5° |
| H1 | CBD | H2 | 109.5° | 109.5° |
| H1 | CBD | H3 | 109.4° | 109.4° |
| H2 | CBD | H3 | 109.5° | 109.5° |
| H12 | CAP | H13 | 109.5° | 109.5° |
| H14 | CAQ | H15 | 109.5° | 109.5° |
| H14 | CAQ | H16 | 109.5° | 109.5° |
| H15 | CAQ | H16 | 109.4° | 109.5° |
| H20 | CAW | H21 | 109.5° | 109.4° |
| H20 | CAW | H22 | 109.4° | 109.5° |
| H21 | CAW | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAP | NAN | H12 | 120.0° | 120.0° |
| CAQ | CAP | NAN | H13 | 120.0° | 120.1° |
| CAQ | CAP | NAN | CAM | 137.6° | 180.0° |
| CAQ | CAP | NAN | H11 | 42.4° | 0.1° |
| CAQ | CAP | H12 | H13 | 120.1° | 120.0° |
| CAP | CAQ | H14 | H15 | 120.0° | 119.9° |
| CAP | CAQ | H14 | H16 | 120.0° | 120.0° |
| CAP | CAQ | H15 | H16 | 120.0° | 119.9° |
| CAP | NAN | CAM | H11 | 180.0° | 179.9° |
| CAP | NAN | CAM | OAO | 0.6° | 0.1° |
| CAP | NAN | CAM | NAL | 179.1° | 180.0° |
| NAN | CAP | H12 | H13 | 120.1° | 120.0° |
| NAN | CAP | CAQ | H14 | 180.0° | 180.0° |
| NAN | CAP | CAQ | H15 | 60.0° | 60.0° |
| NAN | CAP | CAQ | H16 | 60.0° | 59.9° |
| NAN | CAM | OAO | NAL | 178.4° | 179.9° |
| NAN | CAM | NAL | CAH | 175.3° | 174.9° |
| NAN | CAM | NAL | H10 | 4.8° | 5.0° |
| CAM | NAN | CAP | H12 | 102.5° | 60.1° |
| CAM | NAN | CAP | H13 | 17.6° | 59.9° |
| CBA | CBB | CBC | H6 | 180.0° | 180.0° |
| CBB | CBA | CAZ | H5 | 180.0° | 180.0° |
| CBA | CBB | CBC | CAX | 1.8° | 0.2° |
| CBB | CBA | CAZ | CBD | 179.9° | 180.0° |
| CBB | CBA | CAZ | CAY | 0.2° | 0.3° |
| CBA | CBB | CBC | H7 | 178.2° | 180.0° |
| CBC | CBB | CBA | CAZ | 0.3° | 0.0° |
| CBB | CBC | CAX | H7 | 180.0° | 179.8° |
| CBB | CBC | CAX | CAY | 2.6° | 0.2° |
| CBB | CBC | CAX | NAK | 178.5° | 180.0° |
| CBC | CBB | CBA | H5 | 179.7° | 179.9° |
| CBA | CAZ | CBD | CAY | 179.9° | 179.7° |
| CBA | CAZ | CAY | CAX | 0.8° | 0.3° |
| CBA | CAZ | CBD | H1 | 90.0° | 90.3° |
| CBA | CAZ | CBD | H2 | 150.0° | 29.7° |
| CBA | CAZ | CBD | H3 | 30.0° | 149.7° |
| CBA | CAZ | CAY | H4 | 179.2° | 179.8° |
| CAZ | CBA | CBB | H6 | 179.7° | 180.0° |
| OAO | CAM | NAL | CAH | 6.2° | 5.2° |
| OAO | CAM | NAL | H10 | 173.7° | 175.0° |
| OAO | CAM | NAN | H11 | 179.4° | 180.0° |
| CAM | NAL | CAH | H10 | 180.0° | 179.9° |
| CAM | NAL | CAH | CAI | 28.8° | 174.9° |
| CAM | NAL | CAH | NAG | 150.3° | 5.2° |
| NAL | CAM | NAN | H11 | 0.9° | 0.1° |
| CBC | CAX | CAY | CAZ | 2.2° | 0.1° |
| CBC | CAX | CAY | NAK | 176.4° | 179.8° |
| CBC | CAX | NAK | CAJ | 26.2° | 4.7° |
| CBC | CAX | CAY | H4 | 177.8° | 180.0° |
| CAX | CBC | CBB | H6 | 178.3° | 179.8° |
| CBC | CAX | NAK | H8 | 153.8° | 175.3° |
| CBD | CAZ | CAY | CAX | 179.1° | 180.0° |
| CAZ | CBD | H1 | H2 | 120.0° | 120.0° |
| CAZ | CBD | H1 | H3 | 120.0° | 120.0° |
| CAZ | CBD | H2 | H3 | 120.0° | 120.0° |
| CBD | CAZ | CAY | H4 | 0.9° | 0.1° |
| CBD | CAZ | CBA | H5 | 0.1° | 0.0° |
| CAZ | CAY | CAX | H4 | 180.0° | 179.9° |
| CAZ | CAY | CAX | NAK | 178.6° | 179.7° |
| CAY | CAZ | CBD | H1 | 90.0° | 90.0° |
| CAY | CAZ | CBD | H2 | 30.0° | 150.0° |
| CAY | CAZ | CBD | H3 | 150.0° | 30.0° |
| CAY | CAZ | CBA | H5 | 179.9° | 179.7° |
| NAL | CAH | CAI | NAG | 179.1° | 179.9° |
| NAL | CAH | CAI | CAJ | 179.7° | 180.0° |
| NAL | CAH | NAG | CAF | 179.6° | 180.0° |
| NAL | CAH | CAI | H9 | 0.3° | 0.1° |
| CAY | CAX | NAK | CAJ | 157.9° | 175.5° |
| CAY | CAX | CBC | H7 | 177.4° | 180.0° |
| CAY | CAX | NAK | H8 | 22.1° | 4.5° |
| CAX | NAK | CAJ | CAI | 3.6° | 104.1° |
| CAX | NAK | CAJ | H8 | 180.0° | 180.0° |
| CAX | NAK | CAJ | CAE | 178.4° | 75.5° |
| NAK | CAX | CAY | H4 | 1.4° | 0.2° |
| NAK | CAX | CBC | H7 | 1.6° | 0.3° |
| CAH | CAI | CAJ | H9 | 180.0° | 180.0° |
| CAH | CAI | CAJ | NAK | 179.4° | 180.0° |
| CAH | CAI | CAJ | CAE | 1.4° | 0.3° |
| CAI | CAH | NAG | CAF | 0.4° | 0.1° |
| CAI | CAH | NAL | H10 | 151.2° | 5.0° |
| CAJ | CAI | CAH | NAG | 0.6° | 0.1° |
| CAI | CAJ | NAK | CAE | 178.1° | 179.7° |
| CAI | CAJ | CAE | CAF | 1.9° | 0.5° |
| CAI | CAJ | CAE | CAC | 178.4° | 179.7° |
| CAI | CAJ | NAK | H8 | 176.4° | 75.9° |
| CAH | NAG | CAF | CAE | 1.0° | 0.3° |
| NAG | CAH | CAI | H9 | 179.4° | 180.0° |
| NAG | CAH | NAL | H10 | 29.7° | 174.9° |
| CAH | NAG | CAF | H17 | 179.0° | 180.0° |
| NAK | CAJ | CAE | CAF | 179.8° | 179.8° |
| NAK | CAJ | CAE | CAC | 3.3° | 0.0° |
| NAK | CAJ | CAI | H9 | 0.6° | 0.0° |
| CAJ | CAE | CAF | NAG | 1.7° | 0.6° |
| CAJ | CAE | CAF | CAC | 176.7° | 179.8° |
| CAJ | CAE | CAC | OAD | 32.3° | 5.4° |
| CAJ | CAE | CAC | NAB | 152.1° | 174.5° |
| CAE | CAJ | NAK | H8 | 1.6° | 104.4° |
| CAE | CAJ | CAI | H9 | 178.6° | 179.7° |
| CAJ | CAE | CAF | H17 | 178.3° | 179.8° |
| NAG | CAF | CAE | H17 | 180.0° | 179.7° |
| NAG | CAF | CAE | CAC | 178.5° | 179.7° |
| CAF | CAE | CAC | OAD | 144.2° | 174.3° |
| CAF | CAE | CAC | NAB | 31.4° | 5.8° |
| CAE | CAC | OAD | NAB | 175.4° | 179.9° |
| CAE | CAC | NAB | CAA | 176.4° | 174.4° |
| CAC | CAE | CAF | H17 | 1.5° | 0.0° |
| CAE | CAC | NAB | H18 | 3.7° | 5.5° |
| OAD | CAC | NAB | CAA | 0.9° | 5.7° |
| OAD | CAC | NAB | H18 | 179.1° | 174.4° |
| CAC | NAB | CAA | H18 | 180.0° | 179.9° |
| CAC | NAB | CAA | CAR | 61.0° | 34.6° |
| CAC | NAB | CAA | CAV | 121.0° | 145.1° |
| NAB | CAA | CAR | CAV | 178.0° | 179.7° |
| NAB | CAA | CAR | CAS | 179.5° | 179.8° |
| NAB | CAA | CAV | CAU | 179.2° | 180.0° |
| NAB | CAA | CAV | H19 | 0.8° | 0.0° |
| NAB | CAA | CAR | H25 | 0.5° | 0.1° |
| CAA | CAR | CAS | H25 | 180.0° | 179.7° |
| CAR | CAA | CAV | CAU | 1.2° | 0.3° |
| CAA | CAR | CAS | CAT | 1.0° | 0.5° |
| CAR | CAA | NAB | H18 | 119.1° | 145.3° |
| CAR | CAA | CAV | H19 | 178.8° | 179.7° |
| CAA | CAR | CAS | H24 | 179.0° | 179.7° |
| CAV | CAA | CAR | CAS | 1.5° | 0.5° |
| CAA | CAV | CAU | H19 | 180.0° | 180.0° |
| CAA | CAV | CAU | CAT | 0.5° | 0.0° |
| CAA | CAV | CAU | CAW | 178.6° | 180.0° |
| CAV | CAA | NAB | H18 | 59.0° | 35.0° |
| CAV | CAA | CAR | H25 | 178.5° | 179.8° |
| CAR | CAS | CAT | H24 | 180.0° | 179.8° |
| CAR | CAS | CAT | CAU | 0.3° | 0.2° |
| CAR | CAS | CAT | H23 | 179.7° | 179.7° |
| CAV | CAU | CAT | CAS | 0.0° | 0.0° |
| CAV | CAU | CAT | CAW | 179.1° | 180.0° |
| CAV | CAU | CAW | H20 | 90.4° | 90.0° |
| CAV | CAU | CAW | H21 | 149.5° | 150.0° |
| CAV | CAU | CAW | H22 | 29.6° | 30.0° |
| CAV | CAU | CAT | H23 | 180.0° | 180.0° |
| CAS | CAT | CAU | H23 | 180.0° | 180.0° |
| CAS | CAT | CAU | CAW | 179.1° | 179.9° |
| CAT | CAS | CAR | H25 | 179.0° | 179.8° |
| CAT | CAU | CAV | H19 | 179.5° | 180.0° |
| CAT | CAU | CAW | H20 | 90.4° | 90.0° |
| CAT | CAU | CAW | H21 | 29.6° | 30.0° |
| CAT | CAU | CAW | H22 | 149.6° | 150.0° |
| CAU | CAT | CAS | H24 | 179.7° | 180.0° |
| CAW | CAU | CAV | H19 | 1.4° | 0.0° |
| CAU | CAW | H20 | H21 | 120.0° | 120.0° |
| CAU | CAW | H20 | H22 | 120.0° | 120.1° |
| CAU | CAW | H21 | H22 | 120.0° | 120.0° |
| CAW | CAU | CAT | H23 | 0.9° | 0.0° |
| H1 | CBD | H2 | H3 | 120.0° | 119.9° |
| H5 | CBA | CBB | H6 | 0.3° | 0.0° |
| H6 | CBB | CBC | H7 | 1.7° | 0.0° |
| H11 | NAN | CAP | H12 | 77.6° | 120.1° |
| H11 | NAN | CAP | H13 | 162.4° | 119.9° |
| H12 | CAP | CAQ | H14 | 60.1° | 60.0° |
| H12 | CAP | CAQ | H15 | 60.0° | 180.0° |
| H12 | CAP | CAQ | H16 | 179.9° | 60.0° |
| H13 | CAP | CAQ | H14 | 60.0° | 60.0° |
| H13 | CAP | CAQ | H15 | 179.9° | 60.0° |
| H13 | CAP | CAQ | H16 | 60.0° | 179.9° |
| H14 | CAQ | H15 | H16 | 120.0° | 120.1° |
| H20 | CAW | H21 | H22 | 120.0° | 120.0° |
| H23 | CAT | CAS | H24 | 0.2° | 0.1° |
| H24 | CAS | CAR | H25 | 1.0° | 0.0° |
