728
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAZ | sing | 1.89Å | 1.91Å | |
| CAY | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CAU | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.51Å | 1.56Å | |
| CAU | CAX | doub | 1.38Å | 1.41Å | Aromatic |
| CAT | CAS | sing | 1.54Å | 1.60Å | |
| CAT | NAP | sing | 1.47Å | 1.46Å | |
| CAS | CAR | sing | 1.55Å | 1.55Å | |
| OAL | CAJ | doub | 1.22Å | 1.23Å | |
| CA | N | sing | 1.46Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | N | sing | 1.35Å | 1.32Å | |
| CAJ | NAI | sing | 1.35Å | 1.33Å | |
| CAH | NAI | sing | 1.47Å | 1.46Å | |
| CAH | CAF | sing | 1.51Å | 1.55Å | |
| NAP | C | sing | 1.35Å | 1.32Å | |
| NAP | CAQ | sing | 1.47Å | 1.44Å | |
| CAR | CAQ | sing | 1.55Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | NAG | sing | 1.40Å | 1.34Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| NAG | H3 | sing | 0.97Å | 1.00Å | |
| NAG | H4 | sing | 0.97Å | 1.00Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.09Å | 1.10Å | |
| NAI | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAR | H16 | sing | 1.09Å | 1.10Å | |
| CAS | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å | |
| CAT | H19 | sing | 1.09Å | 1.10Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å | |
| CAW | H21 | sing | 1.08Å | 1.08Å | |
| CAV | H22 | sing | 1.08Å | 1.08Å | |
| CAY | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAZ | CAY | 116.0° | 120.0° |
| BR | CAZ | CAU | 122.4° | 120.0° |
| CAZ | CAY | CAV | 119.9° | 120.0° |
| CAY | CAZ | CAU | 121.6° | 120.0° |
| CAZ | CAY | H23 | 120.0° | 120.0° |
| CAY | CAV | CAW | 119.4° | 120.0° |
| CAY | CAV | H22 | 120.3° | 120.0° |
| CAV | CAY | H23 | 120.0° | 120.0° |
| CAZ | CAU | CAT | 113.7° | 120.0° |
| CAZ | CAU | CAX | 117.1° | 120.0° |
| CAV | CAW | CAX | 121.1° | 120.0° |
| CAV | CAW | H21 | 119.4° | 120.0° |
| CAW | CAV | H22 | 120.3° | 120.0° |
| CAT | CAU | CAX | 128.5° | 120.0° |
| CAU | CAT | CAS | 105.7° | 109.9° |
| CAU | CAT | NAP | 103.4° | 109.6° |
| CAU | CAT | H19 | 115.8° | 110.0° |
| CAU | CAX | CAW | 120.5° | 120.0° |
| CAU | CAX | H20 | 119.7° | 120.0° |
| CAS | CAT | NAP | 96.3° | 107.3° |
| CAT | CAS | CAR | 101.5° | 102.9° |
| CAT | CAS | H17 | 111.4° | 110.9° |
| CAT | CAS | H18 | 111.4° | 110.8° |
| CAS | CAT | H19 | 115.2° | 109.9° |
| CAT | NAP | C | 125.2° | 125.7° |
| CAT | NAP | CAQ | 107.6° | 108.7° |
| NAP | CAT | H19 | 117.9° | 110.2° |
| CAS | CAR | CAQ | 85.2° | 101.6° |
| CAS | CAR | H15 | 115.1° | 111.0° |
| CAS | CAR | H16 | 115.1° | 111.0° |
| CAR | CAS | H17 | 111.4° | 110.7° |
| CAR | CAS | H18 | 111.4° | 110.7° |
| OAL | CAJ | N | 120.8° | 120.0° |
| OAL | CAJ | NAI | 123.3° | 120.0° |
| N | CA | C | 108.2° | 109.5° |
| CA | N | CAJ | 119.0° | 120.0° |
| CA | N | H10 | 120.5° | 120.0° |
| N | CA | H11 | 109.8° | 109.5° |
| N | CA | H12 | 109.8° | 109.5° |
| CA | C | NAP | 116.0° | 120.0° |
| CA | C | O | 122.3° | 120.0° |
| C | CA | H11 | 109.8° | 109.4° |
| C | CA | H12 | 109.8° | 109.4° |
| CAW | CAX | H20 | 119.7° | 120.0° |
| CAX | CAW | H21 | 119.4° | 120.0° |
| N | CAJ | NAI | 115.5° | 120.0° |
| CAJ | N | H10 | 120.5° | 120.0° |
| CAJ | NAI | CAH | 123.1° | 120.0° |
| CAJ | NAI | H9 | 118.4° | 120.0° |
| NAI | CAH | CAF | 106.4° | 109.5° |
| NAI | CAH | H7 | 110.2° | 109.4° |
| NAI | CAH | H8 | 110.2° | 109.4° |
| CAH | NAI | H9 | 118.5° | 120.0° |
| CAH | CAF | CAE | 119.7° | 119.9° |
| CAH | CAF | CAA | 121.7° | 119.9° |
| CAF | CAH | H7 | 110.2° | 109.5° |
| CAF | CAH | H8 | 110.2° | 109.5° |
| C | NAP | CAQ | 126.6° | 125.6° |
| NAP | C | O | 120.9° | 120.0° |
| NAP | CAQ | CAR | 104.6° | 104.8° |
| NAP | CAQ | H13 | 110.7° | 110.4° |
| NAP | CAQ | H14 | 110.7° | 110.4° |
| CAR | CAQ | H13 | 110.7° | 110.4° |
| CAR | CAQ | H14 | 110.7° | 110.5° |
| CAQ | CAR | H15 | 115.1° | 111.0° |
| CAQ | CAR | H16 | 115.2° | 111.0° |
| CAE | CAF | CAA | 118.7° | 120.1° |
| CAF | CAE | CAD | 120.9° | 120.1° |
| CAF | CAE | H6 | 119.5° | 119.9° |
| CAF | CAA | CAB | 120.5° | 120.1° |
| CAF | CAA | H1 | 119.7° | 119.9° |
| CAE | CAD | CAC | 120.5° | 119.9° |
| CAE | CAD | H5 | 119.8° | 120.1° |
| CAD | CAE | H6 | 119.5° | 120.0° |
| CAA | CAB | CAC | 120.4° | 119.9° |
| CAB | CAA | H1 | 119.8° | 120.0° |
| CAA | CAB | H2 | 119.8° | 120.1° |
| CAD | CAC | CAB | 119.0° | 119.8° |
| CAD | CAC | NAG | 120.3° | 120.1° |
| CAC | CAD | H5 | 119.8° | 120.0° |
| CAB | CAC | NAG | 120.6° | 120.1° |
| CAC | CAB | H2 | 119.8° | 120.0° |
| CAC | NAG | H3 | 109.5° | 120.0° |
| CAC | NAG | H4 | 109.5° | 120.0° |
| H3 | NAG | H4 | 109.5° | 120.0° |
| H7 | CAH | H8 | 109.5° | 109.5° |
| H11 | CA | H12 | 109.4° | 109.4° |
| H13 | CAQ | H14 | 109.5° | 110.3° |
| H15 | CAR | H16 | 109.5° | 110.9° |
| H17 | CAS | H18 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAZ | CAY | CAU | 177.9° | 179.4° |
| BR | CAZ | CAY | CAV | 179.6° | 180.0° |
| BR | CAZ | CAU | CAT | 5.4° | 0.3° |
| BR | CAZ | CAU | CAX | 176.6° | 180.0° |
| BR | CAZ | CAY | H23 | 0.4° | 0.6° |
| CAZ | CAY | CAV | H23 | 180.0° | 179.4° |
| CAZ | CAY | CAV | CAW | 0.1° | 0.3° |
| CAY | CAZ | CAU | CAT | 176.8° | 179.7° |
| CAY | CAZ | CAU | CAX | 5.6° | 0.6° |
| CAZ | CAY | CAV | H22 | 179.9° | 179.7° |
| CAV | CAY | CAZ | CAU | 2.5° | 0.6° |
| CAY | CAV | CAW | H22 | 180.0° | 180.0° |
| CAY | CAV | CAW | CAX | 0.9° | 0.0° |
| CAY | CAV | CAW | H21 | 179.1° | 180.0° |
| CAZ | CAU | CAT | CAX | 170.0° | 179.7° |
| CAZ | CAU | CAT | CAS | 96.9° | 86.2° |
| CAZ | CAU | CAT | NAP | 162.5° | 156.2° |
| CAZ | CAU | CAX | CAW | 6.4° | 0.3° |
| CAZ | CAU | CAT | H19 | 32.0° | 34.9° |
| CAZ | CAU | CAX | H20 | 173.6° | 179.7° |
| CAU | CAZ | CAY | H23 | 177.5° | 180.0° |
| CAV | CAW | CAX | CAU | 4.2° | 0.0° |
| CAV | CAW | CAX | H21 | 180.0° | 180.0° |
| CAV | CAW | CAX | H20 | 175.8° | 180.0° |
| CAW | CAV | CAY | H23 | 180.0° | 179.7° |
| CAU | CAT | CAS | NAP | 105.9° | 119.1° |
| CAU | CAT | CAS | H19 | 129.3° | 121.2° |
| CAU | CAT | NAP | H19 | 129.3° | 121.2° |
| CAU | CAT | CAS | CAR | 61.6° | 141.6° |
| CAT | CAU | CAX | CAW | 176.1° | 180.0° |
| CAU | CAT | NAP | C | 85.7° | 61.8° |
| CAU | CAT | NAP | CAQ | 102.6° | 118.6° |
| CAU | CAT | CAS | H17 | 179.7° | 23.2° |
| CAU | CAT | CAS | H18 | 57.1° | 100.0° |
| CAT | CAU | CAX | H20 | 3.9° | 0.0° |
| CAX | CAU | CAT | CAS | 93.1° | 93.6° |
| CAX | CAU | CAT | NAP | 7.5° | 24.1° |
| CAU | CAX | CAW | H20 | 180.0° | 180.0° |
| CAX | CAU | CAT | H19 | 138.0° | 145.4° |
| CAU | CAX | CAW | H21 | 175.8° | 180.0° |
| CAS | CAT | NAP | H19 | 122.9° | 119.6° |
| CAT | CAS | CAR | H17 | 118.7° | 118.5° |
| CAT | CAS | CAR | H18 | 118.7° | 118.4° |
| CAS | CAT | NAP | C | 166.4° | 179.0° |
| CAS | CAT | NAP | CAQ | 5.2° | 0.7° |
| CAT | CAS | CAR | CAQ | 60.8° | 35.7° |
| CAT | CAS | CAR | H15 | 176.4° | 153.8° |
| CAT | CAS | CAR | H16 | 54.7° | 82.4° |
| CAT | CAS | H17 | H18 | 123.7° | 123.3° |
| NAP | CAT | CAS | CAR | 44.3° | 22.5° |
| CAT | NAP | C | CA | 0.0° | 179.7° |
| CAT | NAP | C | CAQ | 170.0° | 179.6° |
| CAT | NAP | CAQ | CAR | 36.2° | 23.9° |
| CAT | NAP | C | O | 170.6° | 0.3° |
| CAT | NAP | CAQ | H13 | 155.4° | 95.0° |
| CAT | NAP | CAQ | H14 | 83.0° | 142.8° |
| NAP | CAT | CAS | H17 | 74.4° | 95.9° |
| NAP | CAT | CAS | H18 | 163.0° | 140.9° |
| CAS | CAR | CAQ | NAP | 58.6° | 37.0° |
| CAS | CAR | CAQ | H15 | 115.6° | 118.1° |
| CAS | CAR | CAQ | H16 | 115.6° | 118.1° |
| CAS | CAR | CAQ | H13 | 177.8° | 81.8° |
| CAS | CAR | CAQ | H14 | 60.6° | 155.9° |
| CAS | CAR | H15 | H16 | 131.6° | 123.9° |
| CAR | CAS | H17 | H18 | 123.7° | 123.1° |
| CAR | CAS | CAT | H19 | 169.2° | 97.2° |
| OAL | CAJ | N | CA | 7.2° | 0.1° |
| OAL | CAJ | N | NAI | 172.8° | 179.9° |
| OAL | CAJ | NAI | CAH | 7.3° | 0.0° |
| OAL | CAJ | NAI | H9 | 172.7° | 180.0° |
| OAL | CAJ | N | H10 | 172.8° | 180.0° |
| N | CA | C | H11 | 119.8° | 120.1° |
| N | CA | C | H12 | 119.8° | 120.0° |
| CA | N | CAJ | H10 | 180.0° | 179.9° |
| CA | N | CAJ | NAI | 180.0° | 180.0° |
| N | CA | C | NAP | 167.2° | 180.0° |
| N | CA | C | O | 3.3° | 0.0° |
| N | CA | H11 | H12 | 120.6° | 120.0° |
| C | CA | N | CAJ | 91.1° | 180.0° |
| CA | C | NAP | O | 170.7° | 180.0° |
| CA | C | NAP | CAQ | 170.1° | 0.1° |
| C | CA | N | H10 | 88.9° | 0.0° |
| C | CA | H11 | H12 | 120.6° | 119.9° |
| CAX | CAW | CAV | H22 | 179.1° | 180.0° |
| N | CAJ | NAI | CAH | 180.0° | 180.0° |
| N | CAJ | NAI | H9 | 0.0° | 0.1° |
| CAJ | N | CA | H11 | 28.7° | 59.9° |
| CAJ | N | CA | H12 | 149.1° | 60.1° |
| CAJ | NAI | CAH | H9 | 180.0° | 180.0° |
| CAJ | NAI | CAH | CAF | 121.5° | 180.0° |
| CAJ | NAI | CAH | H7 | 119.0° | 59.9° |
| CAJ | NAI | CAH | H8 | 1.9° | 60.0° |
| NAI | CAJ | N | H10 | 0.0° | 0.1° |
| NAI | CAH | CAF | H7 | 119.5° | 120.0° |
| NAI | CAH | CAF | H8 | 119.5° | 120.0° |
| NAI | CAH | CAF | CAE | 136.4° | 90.0° |
| NAI | CAH | CAF | CAA | 43.2° | 90.5° |
| NAI | CAH | H7 | H8 | 121.4° | 119.9° |
| CAH | CAF | CAE | CAA | 179.6° | 179.5° |
| CAH | CAF | CAE | CAD | 179.8° | 180.0° |
| CAH | CAF | CAA | CAB | 180.0° | 180.0° |
| CAH | CAF | CAA | H1 | 0.0° | 0.3° |
| CAH | CAF | CAE | H6 | 0.2° | 0.2° |
| CAF | CAH | H7 | H8 | 121.4° | 120.1° |
| CAF | CAH | NAI | H9 | 58.5° | 0.0° |
| C | NAP | CAQ | CAR | 152.4° | 155.8° |
| NAP | C | CA | H11 | 47.4° | 59.9° |
| NAP | C | CA | H12 | 73.0° | 60.0° |
| C | NAP | CAQ | H13 | 33.1° | 85.4° |
| C | NAP | CAQ | H14 | 88.4° | 36.9° |
| C | NAP | CAT | H19 | 43.5° | 59.4° |
| NAP | CAQ | CAR | H13 | 119.2° | 118.8° |
| NAP | CAQ | CAR | H14 | 119.2° | 118.9° |
| CAQ | NAP | C | O | 0.6° | 180.0° |
| NAP | CAQ | H13 | H14 | 122.3° | 122.3° |
| NAP | CAQ | CAR | H15 | 174.2° | 155.1° |
| NAP | CAQ | CAR | H16 | 57.0° | 81.1° |
| CAQ | NAP | CAT | H19 | 128.1° | 120.3° |
| CAR | CAQ | H13 | H14 | 122.3° | 122.4° |
| CAQ | CAR | H15 | H16 | 131.6° | 123.9° |
| CAQ | CAR | CAS | H17 | 57.9° | 82.8° |
| CAQ | CAR | CAS | H18 | 179.5° | 154.1° |
| O | C | CA | H11 | 123.1° | 120.1° |
| O | C | CA | H12 | 116.5° | 120.0° |
| CAF | CAE | CAD | H6 | 180.0° | 179.8° |
| CAE | CAF | CAA | CAB | 0.4° | 0.6° |
| CAF | CAE | CAD | CAC | 0.2° | 0.3° |
| CAE | CAF | CAA | H1 | 179.6° | 179.7° |
| CAF | CAE | CAD | H5 | 179.8° | 179.7° |
| CAE | CAF | CAH | H7 | 16.9° | 150.0° |
| CAE | CAF | CAH | H8 | 104.0° | 30.0° |
| CAA | CAF | CAE | CAD | 0.2° | 0.5° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | CAC | 0.5° | 0.3° |
| CAF | CAA | CAB | H2 | 179.5° | 179.7° |
| CAA | CAF | CAE | H6 | 179.8° | 179.7° |
| CAA | CAF | CAH | H7 | 162.7° | 29.4° |
| CAA | CAF | CAH | H8 | 76.4° | 149.5° |
| CAE | CAD | CAC | H5 | 180.0° | 180.0° |
| CAE | CAD | CAC | CAB | 0.3° | 0.0° |
| CAE | CAD | CAC | NAG | 179.9° | 179.9° |
| CAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAA | CAB | CAC | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | NAG | 180.0° | 180.0° |
| CAD | CAC | CAB | NAG | 179.6° | 179.9° |
| CAD | CAC | CAB | H2 | 179.6° | 180.0° |
| CAD | CAC | NAG | H3 | 180.0° | 179.9° |
| CAD | CAC | NAG | H4 | 60.0° | 0.0° |
| CAC | CAD | CAE | H6 | 179.8° | 180.0° |
| CAC | CAB | CAA | H1 | 179.5° | 180.0° |
| CAB | CAC | NAG | H3 | 0.4° | 0.0° |
| CAB | CAC | NAG | H4 | 120.5° | 179.9° |
| CAB | CAC | CAD | H5 | 179.7° | 180.0° |
| NAG | CAC | CAB | H2 | 0.0° | 0.1° |
| CAC | NAG | H3 | H4 | 120.0° | 179.9° |
| NAG | CAC | CAD | H5 | 0.1° | 0.0° |
| H1 | CAA | CAB | H2 | 0.5° | 0.0° |
| H5 | CAD | CAE | H6 | 0.2° | 0.0° |
| H7 | CAH | NAI | H9 | 61.0° | 120.0° |
| H8 | CAH | NAI | H9 | 178.1° | 120.0° |
| H10 | N | CA | H11 | 151.3° | 120.0° |
| H10 | N | CA | H12 | 30.9° | 120.0° |
| H13 | CAQ | CAR | H15 | 66.6° | 36.2° |
| H13 | CAQ | CAR | H16 | 62.2° | 160.0° |
| H14 | CAQ | CAR | H15 | 55.0° | 86.0° |
| H14 | CAQ | CAR | H16 | 176.2° | 37.8° |
| H15 | CAR | CAS | H17 | 57.7° | 35.2° |
| H15 | CAR | CAS | H18 | 64.9° | 87.8° |
| H16 | CAR | CAS | H17 | 173.5° | 159.1° |
| H16 | CAR | CAS | H18 | 64.0° | 36.0° |
| H17 | CAS | CAT | H19 | 50.4° | 144.4° |
| H18 | CAS | CAT | H19 | 72.1° | 21.2° |
| H20 | CAX | CAW | H21 | 4.2° | 0.0° |
| H21 | CAW | CAV | H22 | 1.0° | 0.0° |
| H22 | CAV | CAY | H23 | 0.1° | 0.3° |
