QSD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAR | sing | 1.51Å | 1.41Å | |
| CAQ | CAP | sing | 1.53Å | 1.53Å | |
| CAR | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAW | sing | 1.38Å | 1.38Å | Aromatic |
| CAS | CAT | sing | 1.38Å | 1.41Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.35Å | Aromatic |
| CAP | N | sing | 1.47Å | 1.49Å | |
| CAV | CAU | sing | 1.40Å | 1.39Å | Aromatic |
| CAT | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAX | sing | 1.43Å | 1.39Å | |
| CAX | NAY | trip | 1.14Å | 1.17Å | |
| N | CA | sing | 1.47Å | 1.50Å | |
| CA | CAZ | sing | 1.51Å | 1.42Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CBE | CAZ | doub | 1.38Å | 1.38Å | Aromatic |
| CBE | CBD | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | CBC | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CBB | doub | 1.38Å | 1.38Å | Aromatic |
| CBC | CBB | sing | 1.38Å | 1.41Å | Aromatic |
| O | C | doub | 1.21Å | 1.21Å | |
| C | NAK | sing | 1.35Å | 1.34Å | |
| NAK | CAJ | sing | 1.39Å | 1.31Å | |
| CAJ | CBF | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | NAI | sing | 1.32Å | 1.36Å | Aromatic |
| CBF | CBG | sing | 1.38Å | 1.40Å | Aromatic |
| NAI | CAH | doub | 1.32Å | 1.37Å | Aromatic |
| CBG | CAG | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.41Å | Aromatic |
| CAG | CAD | sing | 1.49Å | 1.38Å | |
| CAD | CAC | doub | 1.36Å | 1.36Å | Aromatic |
| CAD | CAE | sing | 1.41Å | 1.35Å | Aromatic |
| CAC | NAB | sing | 1.35Å | 1.34Å | Aromatic |
| CAE | NAF | doub | 1.31Å | 1.33Å | Aromatic |
| NAB | NAF | sing | 1.40Å | 1.33Å | Aromatic |
| NAB | CAA | sing | 1.47Å | 1.47Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CBG | H7 | sing | 1.08Å | 1.08Å | |
| CBF | H8 | sing | 1.08Å | 1.08Å | |
| NAK | H9 | sing | 0.97Å | 1.00Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| CBA | H11 | sing | 1.08Å | 1.08Å | |
| CBB | H12 | sing | 1.08Å | 1.08Å | |
| CBC | H13 | sing | 1.08Å | 1.08Å | |
| CBD | H14 | sing | 1.08Å | 1.08Å | |
| CBE | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| CAP | H18 | sing | 1.09Å | 1.10Å | |
| CAP | H19 | sing | 1.09Å | 1.10Å | |
| CAQ | H20 | sing | 1.09Å | 1.10Å | |
| CAQ | H21 | sing | 1.09Å | 1.10Å | |
| CAS | H22 | sing | 1.08Å | 1.08Å | |
| CAT | H23 | sing | 1.08Å | 1.08Å | |
| CAV | H24 | sing | 1.08Å | 1.08Å | |
| CAW | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAQ | CAP | 111.6° | 109.4° |
| CAQ | CAR | CAS | 122.7° | 119.8° |
| CAQ | CAR | CAW | 116.9° | 119.9° |
| CAR | CAQ | H20 | 109.0° | 109.5° |
| CAR | CAQ | H21 | 108.9° | 109.5° |
| CAQ | CAP | N | 110.1° | 109.5° |
| CAQ | CAP | H18 | 109.3° | 109.5° |
| CAQ | CAP | H19 | 109.3° | 109.5° |
| CAP | CAQ | H20 | 108.9° | 109.5° |
| CAP | CAQ | H21 | 109.0° | 109.5° |
| CAS | CAR | CAW | 120.4° | 120.3° |
| CAR | CAS | CAT | 119.7° | 120.2° |
| CAR | CAS | H22 | 120.2° | 119.9° |
| CAR | CAW | CAV | 120.3° | 120.1° |
| CAR | CAW | H25 | 119.9° | 119.9° |
| CAS | CAT | CAU | 117.9° | 119.8° |
| CAT | CAS | H22 | 120.2° | 119.9° |
| CAS | CAT | H23 | 121.1° | 120.1° |
| CAW | CAV | CAU | 120.6° | 119.8° |
| CAW | CAV | H24 | 119.7° | 120.1° |
| CAV | CAW | H25 | 119.8° | 120.0° |
| CAP | N | CA | 115.0° | 111.0° |
| CAP | N | H16 | 108.1° | 111.0° |
| N | CAP | H18 | 109.3° | 109.4° |
| N | CAP | H19 | 109.3° | 109.5° |
| CAV | CAU | CAT | 121.2° | 119.7° |
| CAV | CAU | CAX | 115.7° | 120.1° |
| CAU | CAV | H24 | 119.7° | 120.1° |
| CAT | CAU | CAX | 123.1° | 120.1° |
| CAU | CAT | H23 | 121.0° | 120.1° |
| CAU | CAX | NAY | 176.2° | 180.0° |
| N | CA | CAZ | 113.4° | 109.5° |
| N | CA | C | 106.5° | 109.4° |
| N | CA | H10 | 108.0° | 109.4° |
| CA | N | H16 | 108.1° | 111.0° |
| CAZ | CA | C | 112.0° | 109.5° |
| CA | CAZ | CBE | 120.6° | 120.0° |
| CA | CAZ | CBA | 121.3° | 120.0° |
| CAZ | CA | H10 | 109.0° | 109.5° |
| CA | C | O | 117.9° | 120.0° |
| CA | C | NAK | 113.3° | 119.9° |
| C | CA | H10 | 107.7° | 109.5° |
| CAZ | CBE | CBD | 120.7° | 120.0° |
| CBE | CAZ | CBA | 117.9° | 120.0° |
| CAZ | CBE | H15 | 119.7° | 119.9° |
| CBE | CBD | CBC | 120.2° | 120.0° |
| CBE | CBD | H14 | 119.9° | 120.0° |
| CBD | CBE | H15 | 119.7° | 120.0° |
| CAZ | CBA | CBB | 123.3° | 120.0° |
| CAZ | CBA | H11 | 118.4° | 120.0° |
| CBD | CBC | CBB | 119.4° | 120.0° |
| CBD | CBC | H13 | 120.3° | 120.0° |
| CBC | CBD | H14 | 119.9° | 120.0° |
| CBA | CBB | CBC | 118.4° | 120.0° |
| CBB | CBA | H11 | 118.3° | 120.0° |
| CBA | CBB | H12 | 120.8° | 120.0° |
| CBC | CBB | H12 | 120.8° | 120.0° |
| CBB | CBC | H13 | 120.3° | 120.0° |
| O | C | NAK | 128.8° | 120.0° |
| C | NAK | CAJ | 127.6° | 120.0° |
| C | NAK | H9 | 116.2° | 120.1° |
| NAK | CAJ | CBF | 126.5° | 119.5° |
| NAK | CAJ | NAI | 113.6° | 119.6° |
| CAJ | NAK | H9 | 116.2° | 120.0° |
| CBF | CAJ | NAI | 119.9° | 120.8° |
| CAJ | CBF | CBG | 118.2° | 119.2° |
| CAJ | CBF | H8 | 120.9° | 120.4° |
| CAJ | NAI | CAH | 121.1° | 121.8° |
| CBF | CBG | CAG | 123.2° | 118.3° |
| CBF | CBG | H7 | 118.4° | 120.8° |
| CBG | CBF | H8 | 120.9° | 120.3° |
| NAI | CAH | CAG | 122.1° | 120.7° |
| NAI | CAH | H6 | 118.9° | 119.7° |
| CBG | CAG | CAH | 115.4° | 119.1° |
| CBG | CAG | CAD | 122.6° | 120.4° |
| CAG | CBG | H7 | 118.4° | 120.9° |
| CAH | CAG | CAD | 121.8° | 120.5° |
| CAG | CAH | H6 | 118.9° | 119.6° |
| CAG | CAD | CAC | 125.9° | 126.2° |
| CAG | CAD | CAE | 126.3° | 126.2° |
| CAC | CAD | CAE | 107.3° | 107.6° |
| CAD | CAC | NAB | 107.3° | 107.6° |
| CAD | CAC | H4 | 126.3° | 126.2° |
| CAD | CAE | NAF | 108.1° | 108.1° |
| CAD | CAE | H5 | 126.0° | 126.0° |
| CAC | NAB | NAF | 108.6° | 108.2° |
| CAC | NAB | CAA | 129.3° | 125.9° |
| NAB | CAC | H4 | 126.3° | 126.2° |
| CAE | NAF | NAB | 108.6° | 108.5° |
| NAF | CAE | H5 | 126.0° | 125.9° |
| NAF | NAB | CAA | 122.1° | 125.9° |
| NAB | CAA | H1 | 109.5° | 109.5° |
| NAB | CAA | H2 | 109.5° | 109.5° |
| NAB | CAA | H3 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H18 | CAP | H19 | 109.4° | 109.5° |
| H20 | CAQ | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAQ | CAP | H20 | 120.3° | 120.0° |
| CAR | CAQ | CAP | H21 | 120.3° | 120.0° |
| CAQ | CAR | CAS | CAW | 179.0° | 179.6° |
| CAQ | CAR | CAS | CAT | 179.8° | 180.0° |
| CAQ | CAR | CAW | CAV | 179.2° | 179.8° |
| CAR | CAQ | CAP | N | 59.4° | 180.0° |
| CAR | CAQ | CAP | H18 | 60.7° | 60.0° |
| CAR | CAQ | CAP | H19 | 179.5° | 60.0° |
| CAR | CAQ | H20 | H21 | 119.0° | 120.0° |
| CAQ | CAR | CAS | H22 | 0.2° | 0.1° |
| CAQ | CAR | CAW | H25 | 0.8° | 0.0° |
| CAP | CAQ | CAR | CAS | 110.2° | 90.1° |
| CAP | CAQ | CAR | CAW | 70.8° | 90.3° |
| CAQ | CAP | N | H18 | 120.1° | 120.0° |
| CAQ | CAP | N | H19 | 120.1° | 120.0° |
| CAQ | CAP | N | CA | 162.4° | 180.0° |
| CAQ | CAP | N | H16 | 76.8° | 56.1° |
| CAQ | CAP | H18 | H19 | 119.7° | 120.0° |
| CAP | CAQ | H20 | H21 | 119.0° | 120.0° |
| CAR | CAS | CAT | H22 | 180.0° | 179.9° |
| CAS | CAR | CAW | CAV | 0.1° | 0.6° |
| CAR | CAS | CAT | CAU | 1.4° | 0.1° |
| CAS | CAR | CAQ | H20 | 129.5° | 29.9° |
| CAS | CAR | CAQ | H21 | 10.1° | 150.0° |
| CAR | CAS | CAT | H23 | 178.6° | 179.9° |
| CAS | CAR | CAW | H25 | 179.9° | 179.7° |
| CAW | CAR | CAS | CAT | 0.8° | 0.4° |
| CAR | CAW | CAV | H25 | 180.0° | 179.7° |
| CAR | CAW | CAV | CAU | 0.1° | 0.5° |
| CAW | CAR | CAQ | H20 | 49.5° | 149.7° |
| CAW | CAR | CAQ | H21 | 168.9° | 29.7° |
| CAW | CAR | CAS | H22 | 179.2° | 179.8° |
| CAR | CAW | CAV | H24 | 179.8° | 179.8° |
| CAS | CAT | CAU | CAV | 1.5° | 0.0° |
| CAS | CAT | CAU | H23 | 180.0° | 180.0° |
| CAS | CAT | CAU | CAX | 179.2° | 180.0° |
| CAW | CAV | CAU | H24 | 180.0° | 179.7° |
| CAW | CAV | CAU | CAT | 0.9° | 0.2° |
| CAW | CAV | CAU | CAX | 179.8° | 179.7° |
| CAP | N | CA | H16 | 120.8° | 124.0° |
| CAP | N | CA | CAZ | 53.4° | 85.0° |
| CAP | N | CA | C | 177.0° | 155.0° |
| CAP | N | CA | H10 | 67.6° | 35.1° |
| N | CAP | H18 | H19 | 119.7° | 120.0° |
| N | CAP | CAQ | H20 | 179.7° | 60.0° |
| N | CAP | CAQ | H21 | 60.9° | 60.0° |
| CAV | CAU | CAT | CAX | 179.3° | 179.9° |
| CAV | CAU | CAX | NAY | 3.5° | 9.2° |
| CAV | CAU | CAT | H23 | 178.5° | 180.0° |
| CAU | CAV | CAW | H25 | 179.8° | 179.7° |
| CAT | CAU | CAX | NAY | 177.2° | 170.8° |
| CAU | CAT | CAS | H22 | 178.5° | 179.9° |
| CAT | CAU | CAV | H24 | 179.1° | 179.9° |
| CAX | CAU | CAT | H23 | 0.8° | 0.1° |
| CAX | CAU | CAV | H24 | 0.2° | 0.0° |
| N | CA | CAZ | C | 120.6° | 119.9° |
| N | CA | CAZ | H10 | 120.4° | 120.0° |
| N | CA | C | H10 | 115.7° | 119.9° |
| N | CA | CAZ | CBE | 111.5° | 40.3° |
| N | CA | CAZ | CBA | 63.6° | 140.0° |
| N | CA | C | O | 33.1° | 0.0° |
| N | CA | C | NAK | 146.2° | 180.0° |
| CA | N | CAP | H18 | 42.3° | 60.0° |
| CA | N | CAP | H19 | 77.5° | 59.9° |
| CAZ | CA | C | H10 | 119.8° | 120.1° |
| CA | CAZ | CBE | CBA | 175.3° | 179.7° |
| CA | CAZ | CBE | CBD | 177.8° | 179.7° |
| CA | CAZ | CBA | CBB | 177.2° | 180.0° |
| CAZ | CA | C | O | 91.4° | 119.9° |
| CAZ | CA | C | NAK | 89.2° | 60.0° |
| CA | CAZ | CBA | H11 | 2.8° | 0.0° |
| CA | CAZ | CBE | H15 | 2.2° | 0.0° |
| CAZ | CA | N | H16 | 174.2° | 151.0° |
| C | CA | CAZ | CBE | 127.9° | 79.7° |
| C | CA | CAZ | CBA | 56.9° | 100.0° |
| CA | C | O | NAK | 179.2° | 180.0° |
| CA | C | NAK | CAJ | 175.4° | 174.9° |
| CA | C | NAK | H9 | 4.6° | 5.0° |
| C | CA | N | H16 | 62.1° | 31.0° |
| CAZ | CBE | CBD | H15 | 180.0° | 179.7° |
| CAZ | CBE | CBD | CBC | 2.4° | 0.6° |
| CBE | CAZ | CBA | CBB | 1.9° | 0.3° |
| CBE | CAZ | CA | H10 | 8.9° | 160.3° |
| CBE | CAZ | CBA | H11 | 178.1° | 179.7° |
| CAZ | CBE | CBD | H14 | 177.7° | 179.7° |
| CBD | CBE | CAZ | CBA | 2.5° | 0.6° |
| CBE | CBD | CBC | H14 | 180.0° | 179.7° |
| CBE | CBD | CBC | CBB | 1.4° | 0.3° |
| CBE | CBD | CBC | H13 | 178.6° | 179.7° |
| CAZ | CBA | CBB | H11 | 180.0° | 180.0° |
| CAZ | CBA | CBB | CBC | 1.0° | 0.0° |
| CBA | CAZ | CA | H10 | 176.0° | 20.0° |
| CAZ | CBA | CBB | H12 | 179.0° | 180.0° |
| CBA | CAZ | CBE | H15 | 177.5° | 179.7° |
| CBD | CBC | CBB | CBA | 0.7° | 0.0° |
| CBD | CBC | CBB | H13 | 180.0° | 180.0° |
| CBD | CBC | CBB | H12 | 179.3° | 180.0° |
| CBC | CBD | CBE | H15 | 177.7° | 179.7° |
| CBA | CBB | CBC | H12 | 180.0° | 180.0° |
| CBA | CBB | CBC | H13 | 179.3° | 180.0° |
| CBC | CBB | CBA | H11 | 179.0° | 180.0° |
| CBB | CBC | CBD | H14 | 178.6° | 180.0° |
| O | C | NAK | CAJ | 5.3° | 5.1° |
| O | C | NAK | H9 | 174.7° | 175.0° |
| O | C | CA | H10 | 148.7° | 120.0° |
| C | NAK | CAJ | H9 | 180.0° | 179.9° |
| C | NAK | CAJ | CBF | 12.4° | 174.9° |
| C | NAK | CAJ | NAI | 164.0° | 5.4° |
| NAK | C | CA | H10 | 30.6° | 60.0° |
| NAK | CAJ | CBF | NAI | 176.2° | 179.7° |
| NAK | CAJ | CBF | CBG | 179.0° | 180.0° |
| NAK | CAJ | NAI | CAH | 179.7° | 180.0° |
| NAK | CAJ | CBF | H8 | 1.0° | 0.1° |
| CAJ | CBF | CBG | H8 | 180.0° | 179.9° |
| CBF | CAJ | NAI | CAH | 3.7° | 0.3° |
| CAJ | CBF | CBG | CAG | 1.8° | 0.0° |
| CAJ | CBF | CBG | H7 | 178.2° | 179.9° |
| CBF | CAJ | NAK | H9 | 167.6° | 5.0° |
| NAI | CAJ | CBF | CBG | 2.8° | 0.2° |
| CAJ | NAI | CAH | CAG | 3.5° | 0.0° |
| CAJ | NAI | CAH | H6 | 176.5° | 180.0° |
| NAI | CAJ | CBF | H8 | 177.2° | 179.7° |
| NAI | CAJ | NAK | H9 | 16.0° | 174.7° |
| CBF | CBG | CAG | H7 | 180.0° | 180.0° |
| CBF | CBG | CAG | CAH | 1.5° | 0.3° |
| CBF | CBG | CAG | CAD | 176.7° | 180.0° |
| NAI | CAH | CAG | CBG | 2.3° | 0.3° |
| NAI | CAH | CAG | H6 | 180.0° | 180.0° |
| NAI | CAH | CAG | CAD | 177.6° | 180.0° |
| CBG | CAG | CAH | CAD | 175.3° | 179.7° |
| CBG | CAG | CAD | CAC | 26.0° | 179.7° |
| CBG | CAG | CAD | CAE | 162.7° | 0.6° |
| CBG | CAG | CAH | H6 | 177.8° | 179.7° |
| CAG | CBG | CBF | H8 | 178.2° | 179.9° |
| CAH | CAG | CAD | CAC | 149.0° | 0.0° |
| CAH | CAG | CAD | CAE | 22.3° | 179.7° |
| CAH | CAG | CBG | H7 | 178.6° | 179.7° |
| CAG | CAD | CAC | CAE | 172.7° | 179.8° |
| CAG | CAD | CAC | NAB | 175.4° | 180.0° |
| CAG | CAD | CAE | NAF | 174.9° | 179.9° |
| CAG | CAD | CAC | H4 | 4.6° | 0.0° |
| CAG | CAD | CAE | H5 | 5.1° | 0.3° |
| CAD | CAG | CAH | H6 | 2.4° | 0.0° |
| CAD | CAG | CBG | H7 | 3.3° | 0.0° |
| CAD | CAC | NAB | H4 | 180.0° | 179.9° |
| CAC | CAD | CAE | NAF | 2.3° | 0.4° |
| CAD | CAC | NAB | NAF | 2.1° | 0.0° |
| CAD | CAC | NAB | CAA | 178.5° | 179.7° |
| CAC | CAD | CAE | H5 | 177.7° | 179.9° |
| CAE | CAD | CAC | NAB | 2.7° | 0.2° |
| CAD | CAE | NAF | H5 | 180.0° | 179.5° |
| CAD | CAE | NAF | NAB | 1.0° | 0.4° |
| CAE | CAD | CAC | H4 | 177.3° | 179.7° |
| CAC | NAB | NAF | CAE | 0.7° | 0.3° |
| CAC | NAB | NAF | CAA | 179.5° | 179.7° |
| CAC | NAB | CAA | H1 | 179.3° | 89.6° |
| CAC | NAB | CAA | H2 | 59.4° | 30.3° |
| CAC | NAB | CAA | H3 | 60.7° | 150.3° |
| CAE | NAF | NAB | CAA | 179.8° | 180.0° |
| NAF | NAB | CAA | H1 | 0.0° | 90.0° |
| NAF | NAB | CAA | H2 | 120.0° | 150.0° |
| NAF | NAB | CAA | H3 | 120.0° | 30.0° |
| NAF | NAB | CAC | H4 | 177.9° | 180.0° |
| NAB | NAF | CAE | H5 | 179.0° | 179.9° |
| NAB | CAA | H1 | H2 | 120.0° | 120.0° |
| NAB | CAA | H1 | H3 | 120.0° | 120.0° |
| NAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | NAB | CAC | H4 | 1.5° | 0.4° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H7 | CBG | CBF | H8 | 1.8° | 0.0° |
| H10 | CA | N | H16 | 53.3° | 88.9° |
| H11 | CBA | CBB | H12 | 1.0° | 0.0° |
| H12 | CBB | CBC | H13 | 0.7° | 0.0° |
| H13 | CBC | CBD | H14 | 1.4° | 0.0° |
| H14 | CBD | CBE | H15 | 2.3° | 0.0° |
| H16 | N | CAP | H18 | 163.1° | 63.9° |
| H16 | N | CAP | H19 | 43.3° | 176.1° |
| H18 | CAP | CAQ | H20 | 59.6° | 180.0° |
| H18 | CAP | CAQ | H21 | 179.0° | 60.0° |
| H19 | CAP | CAQ | H20 | 60.2° | 60.0° |
| H19 | CAP | CAQ | H21 | 59.2° | 179.9° |
| H22 | CAS | CAT | H23 | 1.5° | 0.1° |
| H24 | CAV | CAW | H25 | 0.2° | 0.1° |
