0RT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAJ | sing | 1.53Å | 1.52Å | |
| CAH | NAX | sing | 1.47Å | 1.56Å | |
| CAJ | NAY | sing | 1.47Å | 1.48Å | |
| FAD | CAZ | sing | 1.40Å | 1.42Å | |
| NAN | CAL | sing | 1.45Å | 1.45Å | |
| NAN | CAS | doub | 1.28Å | 1.32Å | |
| NAY | C6 | sing | 1.38Å | 1.40Å | |
| NAY | CAK | sing | 1.47Å | 1.46Å | |
| N1 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| NAX | CAS | sing | 1.38Å | 1.35Å | |
| NAX | CAI | sing | 1.47Å | 1.46Å | |
| C2 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
| CAL | CBA | sing | 1.54Å | 1.51Å | |
| FAC | CAZ | sing | 1.40Å | 1.42Å | |
| CAK | CAI | sing | 1.53Å | 1.51Å | |
| CAS | SAQ | sing | 1.77Å | 1.68Å | |
| C5 | CAG | sing | 1.45Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| CAZ | FAE | sing | 1.40Å | 1.16Å | |
| CAZ | CAM | sing | 1.53Å | 1.52Å | |
| CAG | CAT | doub | 1.32Å | 1.38Å | Aromatic |
| C4 | SAR | sing | 1.76Å | 1.65Å | Aromatic |
| CAT | SAR | sing | 1.75Å | 1.75Å | Aromatic |
| CAT | CAM | sing | 1.51Å | 1.43Å | |
| CAB | CBA | sing | 1.53Å | 1.48Å | |
| CBA | SAQ | sing | 1.82Å | 1.77Å | |
| CBA | CAA | sing | 1.53Å | 1.51Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAL | H21 | sing | 1.09Å | 1.10Å | |
| CAL | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAH | NAX | 106.1° | 108.5° |
| CAH | CAJ | NAY | 112.4° | 109.4° |
| CAH | CAJ | H9 | 108.8° | 109.4° |
| CAH | CAJ | H10 | 108.8° | 109.5° |
| CAJ | CAH | H11 | 110.3° | 109.6° |
| CAJ | CAH | H12 | 110.3° | 109.7° |
| CAH | NAX | CAS | 119.6° | 120.9° |
| CAH | NAX | CAI | 116.2° | 118.2° |
| NAX | CAH | H11 | 110.3° | 109.6° |
| NAX | CAH | H12 | 110.3° | 109.6° |
| CAJ | NAY | C6 | 116.2° | 111.0° |
| CAJ | NAY | CAK | 117.0° | 111.3° |
| NAY | CAJ | H9 | 108.7° | 109.5° |
| NAY | CAJ | H10 | 108.7° | 109.5° |
| FAD | CAZ | FAC | 94.2° | 109.5° |
| FAD | CAZ | FAE | 111.8° | 109.5° |
| FAD | CAZ | CAM | 105.3° | 109.4° |
| CAL | NAN | CAS | 114.4° | 119.8° |
| NAN | CAL | CBA | 107.8° | 111.2° |
| NAN | CAL | H21 | 109.9° | 109.3° |
| NAN | CAL | H22 | 109.9° | 108.9° |
| NAN | CAS | NAX | 126.3° | 124.9° |
| NAN | CAS | SAQ | 114.0° | 110.0° |
| C6 | NAY | CAK | 123.9° | 111.0° |
| NAY | C6 | N1 | 115.7° | 120.6° |
| NAY | C6 | C5 | 121.0° | 120.5° |
| NAY | CAK | CAI | 108.2° | 109.3° |
| NAY | CAK | H5 | 109.8° | 109.6° |
| NAY | CAK | H6 | 109.8° | 109.5° |
| C6 | N1 | C2 | 116.4° | 121.2° |
| N1 | C6 | C5 | 123.2° | 118.9° |
| N1 | C2 | N3 | 124.6° | 122.1° |
| N1 | C2 | H4 | 117.7° | 118.9° |
| C6 | C5 | CAG | 138.2° | 130.4° |
| C6 | C5 | C4 | 115.2° | 117.6° |
| CAS | NAX | CAI | 122.8° | 120.9° |
| NAX | CAS | SAQ | 119.6° | 125.0° |
| NAX | CAI | CAK | 111.6° | 108.5° |
| NAX | CAI | H7 | 108.9° | 109.6° |
| NAX | CAI | H8 | 108.9° | 109.8° |
| C2 | N3 | C4 | 120.3° | 121.1° |
| N3 | C2 | H4 | 117.7° | 119.0° |
| CAL | CBA | CAB | 112.5° | 110.8° |
| CAL | CBA | SAQ | 105.2° | 103.3° |
| CAL | CBA | CAA | 105.2° | 110.7° |
| CBA | CAL | H21 | 109.9° | 109.1° |
| CBA | CAL | H22 | 109.9° | 109.2° |
| FAC | CAZ | FAE | 112.1° | 109.5° |
| FAC | CAZ | CAM | 104.1° | 109.4° |
| CAI | CAK | H5 | 109.8° | 109.5° |
| CAI | CAK | H6 | 109.8° | 109.4° |
| CAK | CAI | H7 | 108.9° | 109.7° |
| CAK | CAI | H8 | 108.9° | 109.7° |
| CAS | SAQ | CBA | 92.9° | 95.6° |
| CAG | C5 | C4 | 106.6° | 112.0° |
| C5 | CAG | CAT | 119.2° | 114.8° |
| C5 | CAG | H3 | 120.4° | 122.6° |
| C5 | C4 | N3 | 119.9° | 119.1° |
| C5 | C4 | SAR | 114.5° | 109.6° |
| N3 | C4 | SAR | 125.6° | 131.3° |
| FAE | CAZ | CAM | 124.8° | 109.5° |
| CAZ | CAM | CAT | 122.7° | 109.5° |
| CAZ | CAM | H1 | 106.1° | 109.5° |
| CAZ | CAM | H2 | 106.1° | 109.5° |
| CAG | CAT | SAR | 106.9° | 111.4° |
| CAG | CAT | CAM | 130.3° | 124.2° |
| CAT | CAG | H3 | 120.4° | 122.7° |
| C4 | SAR | CAT | 92.7° | 92.2° |
| SAR | CAT | CAM | 122.6° | 124.3° |
| CAT | CAM | H1 | 106.0° | 109.5° |
| CAT | CAM | H2 | 106.0° | 109.4° |
| CAB | CBA | SAQ | 108.4° | 110.6° |
| CAB | CBA | CAA | 117.4° | 110.6° |
| CBA | CAB | H18 | 109.5° | 109.5° |
| CBA | CAB | H19 | 109.4° | 109.5° |
| CBA | CAB | H20 | 109.4° | 109.5° |
| SAQ | CBA | CAA | 107.3° | 110.7° |
| CBA | CAA | H15 | 109.5° | 109.5° |
| CBA | CAA | H16 | 109.5° | 109.5° |
| CBA | CAA | H17 | 109.5° | 109.5° |
| H1 | CAM | H2 | 109.4° | 109.5° |
| H5 | CAK | H6 | 109.4° | 109.5° |
| H7 | CAI | H8 | 109.5° | 109.6° |
| H9 | CAJ | H10 | 109.4° | 109.5° |
| H11 | CAH | H12 | 109.4° | 109.8° |
| H15 | CAA | H16 | 109.5° | 109.4° |
| H15 | CAA | H17 | 109.4° | 109.4° |
| H16 | CAA | H17 | 109.5° | 109.5° |
| H18 | CAB | H19 | 109.5° | 109.4° |
| H18 | CAB | H20 | 109.5° | 109.5° |
| H19 | CAB | H20 | 109.5° | 109.4° |
| H21 | CAL | H22 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAH | NAX | H11 | 119.5° | 119.7° |
| CAJ | CAH | NAX | H12 | 119.5° | 119.7° |
| CAH | CAJ | NAY | H9 | 120.5° | 119.9° |
| CAH | CAJ | NAY | H10 | 120.5° | 120.0° |
| CAH | CAJ | NAY | C6 | 177.1° | 172.7° |
| CAH | CAJ | NAY | CAK | 21.3° | 63.1° |
| CAJ | CAH | NAX | CAS | 132.4° | 128.8° |
| CAJ | CAH | NAX | CAI | 34.6° | 51.2° |
| CAH | CAJ | H9 | H10 | 118.7° | 120.0° |
| CAJ | CAH | H11 | H12 | 121.5° | 120.5° |
| NAX | CAH | CAJ | NAY | 57.7° | 53.8° |
| CAH | NAX | CAS | NAN | 15.0° | 0.3° |
| CAH | NAX | CAS | CAI | 166.1° | 180.0° |
| CAH | NAX | CAI | CAK | 23.4° | 51.2° |
| CAH | NAX | CAS | SAQ | 169.4° | 180.0° |
| CAH | NAX | CAI | H7 | 143.7° | 170.9° |
| CAH | NAX | CAI | H8 | 96.9° | 68.6° |
| NAX | CAH | CAJ | H9 | 62.8° | 173.8° |
| NAX | CAH | CAJ | H10 | 178.1° | 66.2° |
| NAX | CAH | H11 | H12 | 121.6° | 120.5° |
| CAJ | NAY | C6 | CAK | 160.2° | 124.3° |
| CAJ | NAY | C6 | N1 | 4.4° | 124.3° |
| CAJ | NAY | C6 | C5 | 171.5° | 56.2° |
| CAJ | NAY | CAK | CAI | 38.9° | 63.1° |
| CAJ | NAY | CAK | H5 | 158.8° | 56.8° |
| CAJ | NAY | CAK | H6 | 80.9° | 176.9° |
| NAY | CAJ | H9 | H10 | 118.6° | 120.1° |
| NAY | CAJ | CAH | H11 | 61.8° | 65.9° |
| NAY | CAJ | CAH | H12 | 177.2° | 173.5° |
| FAD | CAZ | FAC | FAE | 115.6° | 120.1° |
| FAD | CAZ | FAC | CAM | 106.9° | 120.0° |
| FAD | CAZ | FAE | CAM | 128.6° | 120.0° |
| FAD | CAZ | CAM | CAT | 45.7° | 60.0° |
| FAD | CAZ | CAM | H1 | 167.6° | 60.0° |
| FAD | CAZ | CAM | H2 | 76.1° | 180.0° |
| CAL | NAN | CAS | NAX | 179.1° | 179.8° |
| NAN | CAL | CBA | H21 | 119.8° | 120.6° |
| NAN | CAL | CBA | H22 | 119.7° | 120.2° |
| CAL | NAN | CAS | SAQ | 5.0° | 0.4° |
| NAN | CAL | CBA | CAB | 93.2° | 118.3° |
| NAN | CAL | CBA | SAQ | 24.6° | 0.2° |
| NAN | CAL | CBA | CAA | 137.8° | 118.6° |
| NAN | CAL | H21 | H22 | 120.8° | 118.9° |
| NAN | CAS | NAX | SAQ | 175.6° | 179.7° |
| NAN | CAS | NAX | CAI | 178.9° | 179.7° |
| CAS | NAN | CAL | CBA | 20.0° | 0.4° |
| NAN | CAS | SAQ | CBA | 9.4° | 0.3° |
| CAS | NAN | CAL | H21 | 139.7° | 120.1° |
| CAS | NAN | CAL | H22 | 99.7° | 120.8° |
| NAY | C6 | N1 | C5 | 175.8° | 179.6° |
| NAY | C6 | N1 | C2 | 177.2° | 180.0° |
| C6 | NAY | CAK | CAI | 121.1° | 172.7° |
| NAY | C6 | C5 | CAG | 3.1° | 0.3° |
| NAY | C6 | C5 | C4 | 177.0° | 179.9° |
| C6 | NAY | CAK | H5 | 1.3° | 67.3° |
| C6 | NAY | CAK | H6 | 119.1° | 52.8° |
| C6 | NAY | CAJ | H9 | 62.4° | 52.8° |
| C6 | NAY | CAJ | H10 | 56.6° | 67.3° |
| CAK | NAY | C6 | N1 | 155.8° | 0.0° |
| CAK | NAY | C6 | C5 | 28.3° | 179.5° |
| NAY | CAK | CAI | NAX | 61.9° | 53.9° |
| NAY | CAK | CAI | H5 | 119.8° | 120.0° |
| NAY | CAK | CAI | H6 | 119.8° | 119.9° |
| NAY | CAK | H5 | H6 | 120.6° | 120.1° |
| NAY | CAK | CAI | H7 | 177.7° | 173.5° |
| NAY | CAK | CAI | H8 | 58.4° | 66.0° |
| CAK | NAY | CAJ | H9 | 99.2° | 177.0° |
| CAK | NAY | CAJ | H10 | 141.7° | 56.8° |
| C6 | N1 | C2 | N3 | 1.1° | 0.3° |
| N1 | C6 | C5 | CAG | 172.5° | 179.9° |
| N1 | C6 | C5 | C4 | 7.4° | 0.5° |
| C6 | N1 | C2 | H4 | 178.9° | 179.8° |
| C2 | N1 | C6 | C5 | 6.9° | 0.5° |
| N1 | C2 | N3 | H4 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 4.0° | 0.0° |
| C6 | C5 | CAG | C4 | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 2.1° | 0.3° |
| C6 | C5 | CAG | CAT | 176.7° | 180.0° |
| C6 | C5 | C4 | SAR | 177.3° | 179.8° |
| C6 | C5 | CAG | H3 | 3.2° | 0.0° |
| CAS | NAX | CAI | CAK | 170.0° | 128.8° |
| NAX | CAS | SAQ | CBA | 166.8° | 180.0° |
| CAS | NAX | CAI | H7 | 49.7° | 9.1° |
| CAS | NAX | CAI | H8 | 69.6° | 111.4° |
| CAS | NAX | CAH | H11 | 108.1° | 111.5° |
| CAS | NAX | CAH | H12 | 12.9° | 9.1° |
| NAX | CAI | CAK | H7 | 120.3° | 119.7° |
| NAX | CAI | CAK | H8 | 120.3° | 119.9° |
| CAI | NAX | CAS | SAQ | 3.2° | 0.0° |
| NAX | CAI | CAK | H5 | 178.2° | 66.2° |
| NAX | CAI | CAK | H6 | 57.9° | 173.8° |
| NAX | CAI | H7 | H8 | 119.0° | 120.5° |
| CAI | NAX | CAH | H11 | 84.9° | 68.5° |
| CAI | NAX | CAH | H12 | 154.1° | 170.9° |
| C2 | N3 | C4 | C5 | 3.3° | 0.0° |
| C2 | N3 | C4 | SAR | 177.4° | 179.4° |
| CAL | CBA | SAQ | CAS | 19.5° | 0.0° |
| CAL | CBA | CAB | SAQ | 116.0° | 113.9° |
| CAL | CBA | CAB | CAA | 122.3° | 123.1° |
| CAL | CBA | SAQ | CAA | 111.7° | 118.5° |
| CAL | CBA | CAA | H15 | 180.0° | 175.3° |
| CAL | CBA | CAA | H16 | 60.0° | 64.7° |
| CAL | CBA | CAA | H17 | 60.0° | 55.3° |
| CAL | CBA | CAB | H18 | 180.0° | 55.3° |
| CAL | CBA | CAB | H19 | 60.0° | 64.6° |
| CAL | CBA | CAB | H20 | 60.0° | 175.4° |
| CBA | CAL | H21 | H22 | 120.8° | 119.2° |
| FAC | CAZ | FAE | CAM | 127.1° | 120.0° |
| FAC | CAZ | CAM | CAT | 52.7° | 60.0° |
| FAC | CAZ | CAM | H1 | 69.1° | 180.0° |
| FAC | CAZ | CAM | H2 | 174.5° | 60.0° |
| CAI | CAK | H5 | H6 | 120.6° | 120.0° |
| CAK | CAI | H7 | H8 | 119.0° | 120.5° |
| CAS | SAQ | CBA | CAB | 101.1° | 118.6° |
| CAS | SAQ | CBA | CAA | 131.2° | 118.4° |
| CAG | C5 | C4 | N3 | 177.8° | 180.0° |
| C5 | CAG | CAT | H3 | 180.0° | 179.9° |
| CAG | C5 | C4 | SAR | 2.8° | 0.5° |
| C5 | CAG | CAT | SAR | 2.5° | 0.0° |
| C5 | CAG | CAT | CAM | 176.2° | 179.7° |
| C5 | C4 | N3 | SAR | 179.3° | 179.3° |
| C4 | C5 | CAG | CAT | 3.3° | 0.4° |
| C5 | C4 | SAR | CAT | 1.3° | 0.4° |
| C4 | C5 | CAG | H3 | 176.7° | 179.7° |
| N3 | C4 | SAR | CAT | 179.3° | 179.8° |
| C4 | N3 | C2 | H4 | 176.0° | 180.0° |
| FAE | CAZ | CAM | CAT | 177.0° | 179.9° |
| FAE | CAZ | CAM | H1 | 61.2° | 60.0° |
| FAE | CAZ | CAM | H2 | 55.1° | 60.0° |
| CAZ | CAM | CAT | CAG | 96.6° | 89.7° |
| CAZ | CAM | CAT | SAR | 76.2° | 90.0° |
| CAZ | CAM | CAT | H1 | 121.8° | 120.0° |
| CAZ | CAM | CAT | H2 | 121.9° | 120.0° |
| CAZ | CAM | H1 | H2 | 114.1° | 120.0° |
| CAG | CAT | SAR | C4 | 0.5° | 0.2° |
| CAG | CAT | SAR | CAM | 174.3° | 179.8° |
| CAG | CAT | CAM | H1 | 141.5° | 30.3° |
| CAG | CAT | CAM | H2 | 25.2° | 150.3° |
| C4 | SAR | CAT | CAM | 174.8° | 180.0° |
| SAR | CAT | CAM | H1 | 45.6° | 150.0° |
| SAR | CAT | CAM | H2 | 161.9° | 30.0° |
| SAR | CAT | CAG | H3 | 177.6° | 180.0° |
| CAT | CAM | H1 | H2 | 114.0° | 120.0° |
| CAM | CAT | CAG | H3 | 3.8° | 0.2° |
| CAB | CBA | SAQ | CAA | 127.7° | 122.9° |
| CAB | CBA | CAA | H15 | 54.0° | 61.5° |
| CAB | CBA | CAA | H16 | 66.0° | 58.5° |
| CAB | CBA | CAA | H17 | 174.0° | 178.5° |
| CBA | CAB | H18 | H19 | 120.0° | 120.0° |
| CBA | CAB | H18 | H20 | 120.0° | 120.1° |
| CBA | CAB | H19 | H20 | 120.0° | 120.0° |
| CAB | CBA | CAL | H21 | 26.5° | 121.1° |
| CAB | CBA | CAL | H22 | 147.0° | 1.9° |
| SAQ | CBA | CAA | H15 | 68.3° | 61.5° |
| SAQ | CBA | CAA | H16 | 171.7° | 178.6° |
| SAQ | CBA | CAA | H17 | 51.7° | 58.5° |
| SAQ | CBA | CAB | H18 | 64.0° | 58.6° |
| SAQ | CBA | CAB | H19 | 56.0° | 178.6° |
| SAQ | CBA | CAB | H20 | 176.0° | 61.5° |
| SAQ | CBA | CAL | H21 | 144.4° | 120.5° |
| SAQ | CBA | CAL | H22 | 95.1° | 120.4° |
| CBA | CAA | H15 | H16 | 120.0° | 120.0° |
| CBA | CAA | H15 | H17 | 120.0° | 120.1° |
| CBA | CAA | H16 | H17 | 120.0° | 120.1° |
| CAA | CBA | CAB | H18 | 57.7° | 178.4° |
| CAA | CBA | CAB | H19 | 177.7° | 58.5° |
| CAA | CBA | CAB | H20 | 62.3° | 61.5° |
| CAA | CBA | CAL | H21 | 102.4° | 2.0° |
| CAA | CBA | CAL | H22 | 18.1° | 121.2° |
| H5 | CAK | CAI | H7 | 57.9° | 53.5° |
| H5 | CAK | CAI | H8 | 61.5° | 173.9° |
| H6 | CAK | CAI | H7 | 62.5° | 66.5° |
| H6 | CAK | CAI | H8 | 178.2° | 53.9° |
| H9 | CAJ | CAH | H11 | 177.7° | 54.1° |
| H9 | CAJ | CAH | H12 | 56.7° | 66.5° |
| H10 | CAJ | CAH | H11 | 58.6° | 174.1° |
| H10 | CAJ | CAH | H12 | 62.4° | 53.5° |
| H15 | CAA | H16 | H17 | 119.9° | 119.9° |
| H18 | CAB | H19 | H20 | 120.0° | 120.0° |
