X6G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| CAB | CAS | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| NAQ | C2 | sing | 1.39Å | 1.33Å | |
| NAQ | CAT | sing | 1.40Å | 1.34Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| CAS | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAH | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| CAG | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | NBA | sing | 1.40Å | 1.34Å | |
| CAH | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAA | sing | 1.51Å | 1.54Å | |
| NBA | NAP | sing | 1.40Å | 1.24Å | Aromatic |
| NBA | CAJ | sing | 1.36Å | 1.34Å | Aromatic |
| NAP | CAU | doub | 1.31Å | 1.32Å | Aromatic |
| CAJ | CAV | doub | 1.35Å | 1.32Å | Aromatic |
| CAM | CAY | sing | 1.54Å | 1.51Å | |
| CAM | NAZ | sing | 1.48Å | 1.46Å | |
| CAY | OAD | sing | 1.43Å | 1.41Å | |
| CAY | CAL | sing | 1.54Å | 1.53Å | |
| CAU | CAV | sing | 1.40Å | 1.39Å | Aromatic |
| CAU | CAC | sing | 1.51Å | 1.52Å | |
| CAV | CAK | sing | 1.51Å | 1.55Å | |
| NAZ | CAL | sing | 1.48Å | 1.50Å | |
| NAZ | CAK | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAC | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAK | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| CAL | H22 | sing | 1.09Å | 1.10Å | |
| CAL | H23 | sing | 1.09Å | 1.10Å | |
| CAY | H24 | sing | 1.09Å | 1.10Å | |
| OAD | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 118.9° | 120.9° |
| N1 | C6 | C5 | 122.0° | 119.3° |
| N1 | C6 | H2 | 119.0° | 120.4° |
| N1 | C2 | NAQ | 124.5° | 119.1° |
| N1 | C2 | N3 | 119.5° | 121.6° |
| CAB | CAS | CAI | 118.9° | 120.0° |
| CAB | CAS | CAG | 121.2° | 120.0° |
| CAS | CAB | H8 | 109.5° | 109.5° |
| CAS | CAB | H9 | 109.5° | 109.5° |
| CAS | CAB | H10 | 109.4° | 109.5° |
| C6 | C5 | C4 | 116.5° | 118.5° |
| C6 | C5 | H1 | 121.7° | 120.8° |
| C5 | C6 | H2 | 119.0° | 120.3° |
| CAS | CAI | CAT | 120.1° | 120.0° |
| CAI | CAS | CAG | 120.0° | 120.0° |
| CAS | CAI | H11 | 119.9° | 120.0° |
| CAI | CAT | NAQ | 116.4° | 120.1° |
| CAI | CAT | CAH | 119.9° | 119.8° |
| CAT | CAI | H11 | 120.0° | 120.0° |
| C2 | NAQ | CAT | 138.0° | 120.0° |
| NAQ | C2 | N3 | 114.2° | 119.2° |
| C2 | NAQ | H12 | 111.0° | 120.0° |
| NAQ | CAT | CAH | 122.3° | 120.1° |
| CAT | NAQ | H12 | 111.0° | 120.0° |
| C2 | N3 | C4 | 124.5° | 120.7° |
| CAS | CAG | CAR | 119.9° | 120.2° |
| CAS | CAG | H7 | 120.1° | 119.9° |
| CAT | CAH | CAR | 119.9° | 119.9° |
| CAT | CAH | H6 | 120.0° | 120.0° |
| C5 | C4 | N3 | 117.8° | 119.1° |
| C5 | C4 | NBA | 128.2° | 120.5° |
| C4 | C5 | H1 | 121.7° | 120.7° |
| N3 | C4 | NBA | 113.8° | 120.5° |
| CAG | CAR | CAH | 119.9° | 120.0° |
| CAG | CAR | CAA | 121.6° | 120.0° |
| CAR | CAG | H7 | 120.1° | 119.9° |
| C4 | NBA | NAP | 124.9° | 126.1° |
| C4 | NBA | CAJ | 123.9° | 126.1° |
| CAH | CAR | CAA | 118.5° | 119.9° |
| CAR | CAH | H6 | 120.1° | 120.1° |
| CAR | CAA | H3 | 109.5° | 109.4° |
| CAR | CAA | H4 | 109.5° | 109.5° |
| CAR | CAA | H5 | 109.5° | 109.5° |
| NAP | NBA | CAJ | 111.0° | 107.8° |
| NBA | NAP | CAU | 107.9° | 108.2° |
| NBA | CAJ | CAV | 108.5° | 107.5° |
| NBA | CAJ | H13 | 125.8° | 126.2° |
| NAP | CAU | CAV | 109.2° | 108.4° |
| NAP | CAU | CAC | 124.9° | 125.8° |
| CAJ | CAV | CAU | 103.4° | 108.0° |
| CAJ | CAV | CAK | 126.4° | 126.0° |
| CAV | CAJ | H13 | 125.8° | 126.2° |
| CAY | CAM | NAZ | 88.1° | 86.2° |
| CAM | CAY | OAD | 105.7° | 113.8° |
| CAM | CAY | CAL | 82.1° | 86.3° |
| CAY | CAM | H20 | 114.5° | 113.7° |
| CAY | CAM | H21 | 114.5° | 113.8° |
| CAM | CAY | H24 | 116.4° | 113.7° |
| CAM | NAZ | CAL | 84.6° | 90.7° |
| CAM | NAZ | CAK | 122.7° | 111.0° |
| NAZ | CAM | H20 | 114.5° | 113.8° |
| NAZ | CAM | H21 | 114.5° | 113.8° |
| OAD | CAY | CAL | 112.3° | 113.7° |
| OAD | CAY | H24 | 118.5° | 113.0° |
| CAY | OAD | H25 | 109.5° | 114.0° |
| CAY | CAL | NAZ | 86.0° | 86.2° |
| CAY | CAL | H22 | 115.0° | 113.7° |
| CAY | CAL | H23 | 115.0° | 113.9° |
| CAL | CAY | H24 | 116.0° | 113.8° |
| CAV | CAU | CAC | 125.9° | 125.8° |
| CAU | CAV | CAK | 130.0° | 126.0° |
| CAU | CAC | H14 | 109.5° | 109.5° |
| CAU | CAC | H15 | 109.4° | 109.5° |
| CAU | CAC | H16 | 109.5° | 109.5° |
| CAV | CAK | NAZ | 99.6° | 109.5° |
| CAV | CAK | H17 | 111.9° | 109.5° |
| CAV | CAK | H18 | 111.9° | 109.5° |
| CAL | NAZ | CAK | 112.4° | 111.0° |
| NAZ | CAL | H22 | 115.0° | 113.7° |
| NAZ | CAL | H23 | 115.0° | 113.8° |
| NAZ | CAK | H17 | 111.9° | 109.5° |
| NAZ | CAK | H18 | 111.9° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.4° |
| H3 | CAA | H5 | 109.4° | 109.5° |
| H4 | CAA | H5 | 109.5° | 109.5° |
| H8 | CAB | H9 | 109.5° | 109.5° |
| H8 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H14 | CAC | H15 | 109.5° | 109.5° |
| H14 | CAC | H16 | 109.5° | 109.5° |
| H15 | CAC | H16 | 109.5° | 109.5° |
| H17 | CAK | H18 | 109.5° | 109.4° |
| H20 | CAM | H21 | 109.4° | 113.0° |
| H22 | CAL | H23 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | N1 | C2 | NAQ | 172.5° | 180.0° |
| C6 | N1 | C2 | N3 | 8.8° | 0.3° |
| N1 | C6 | C5 | C4 | 1.8° | 0.0° |
| N1 | C6 | C5 | H1 | 178.2° | 180.0° |
| C2 | N1 | C6 | C5 | 5.0° | 0.0° |
| N1 | C2 | NAQ | N3 | 164.4° | 179.8° |
| N1 | C2 | NAQ | CAT | 143.9° | 5.5° |
| N1 | C2 | N3 | C4 | 10.1° | 0.5° |
| C2 | N1 | C6 | H2 | 174.9° | 180.0° |
| N1 | C2 | NAQ | H12 | 36.1° | 174.5° |
| CAB | CAS | CAI | CAG | 179.6° | 180.0° |
| CAB | CAS | CAI | CAT | 176.7° | 179.7° |
| CAB | CAS | CAG | CAR | 179.4° | 180.0° |
| CAB | CAS | CAG | H7 | 0.6° | 0.0° |
| CAS | CAB | H8 | H9 | 120.0° | 120.0° |
| CAS | CAB | H8 | H10 | 120.0° | 120.0° |
| CAS | CAB | H9 | H10 | 120.0° | 120.0° |
| CAB | CAS | CAI | H11 | 3.3° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 2.3° | 0.3° |
| C6 | C5 | C4 | NBA | 177.0° | 180.0° |
| CAS | CAI | CAT | H11 | 180.0° | 179.7° |
| CAS | CAI | CAT | NAQ | 173.7° | 180.0° |
| CAS | CAI | CAT | CAH | 6.8° | 0.3° |
| CAI | CAS | CAG | CAR | 1.0° | 0.1° |
| CAI | CAS | CAG | H7 | 179.0° | 180.0° |
| CAI | CAS | CAB | H8 | 90.2° | 90.0° |
| CAI | CAS | CAB | H9 | 149.8° | 30.0° |
| CAI | CAS | CAB | H10 | 29.8° | 150.0° |
| CAI | CAT | NAQ | C2 | 141.1° | 33.6° |
| CAI | CAT | NAQ | CAH | 166.6° | 179.7° |
| CAT | CAI | CAS | CAG | 2.9° | 0.3° |
| CAI | CAT | CAH | CAR | 6.7° | 0.0° |
| CAI | CAT | CAH | H6 | 173.2° | 179.9° |
| CAI | CAT | NAQ | H12 | 38.9° | 146.4° |
| C2 | NAQ | CAT | H12 | 180.0° | 180.0° |
| C2 | NAQ | CAT | CAH | 52.3° | 146.1° |
| NAQ | C2 | N3 | C4 | 175.3° | 179.7° |
| CAT | NAQ | C2 | N3 | 51.7° | 174.2° |
| NAQ | CAT | CAH | CAR | 172.9° | 179.7° |
| NAQ | CAT | CAH | H6 | 7.1° | 0.2° |
| NAQ | CAT | CAI | H11 | 6.3° | 0.3° |
| C2 | N3 | C4 | C5 | 6.7° | 0.5° |
| C2 | N3 | C4 | NBA | 177.9° | 179.8° |
| N3 | C2 | NAQ | H12 | 128.3° | 5.7° |
| CAS | CAG | CAR | H7 | 180.0° | 180.0° |
| CAS | CAG | CAR | CAH | 1.0° | 0.3° |
| CAS | CAG | CAR | CAA | 179.6° | 179.9° |
| CAG | CAS | CAB | H8 | 90.2° | 90.0° |
| CAG | CAS | CAB | H9 | 29.8° | 150.0° |
| CAG | CAS | CAB | H10 | 149.8° | 30.0° |
| CAG | CAS | CAI | H11 | 177.1° | 179.9° |
| CAT | CAH | CAR | CAG | 2.8° | 0.3° |
| CAT | CAH | CAR | H6 | 180.0° | 179.9° |
| CAT | CAH | CAR | CAA | 175.8° | 179.9° |
| CAH | CAT | CAI | H11 | 173.2° | 180.0° |
| CAH | CAT | NAQ | H12 | 127.7° | 33.9° |
| C5 | C4 | N3 | NBA | 175.4° | 179.7° |
| C5 | C4 | NBA | NAP | 6.7° | 0.0° |
| C5 | C4 | NBA | CAJ | 178.9° | 179.7° |
| C4 | C5 | C6 | H2 | 178.2° | 180.0° |
| N3 | C4 | NBA | NAP | 168.2° | 179.7° |
| N3 | C4 | NBA | CAJ | 6.2° | 0.0° |
| N3 | C4 | C5 | H1 | 177.7° | 179.7° |
| CAG | CAR | CAH | CAA | 178.6° | 179.6° |
| CAG | CAR | CAA | H3 | 90.7° | 90.3° |
| CAG | CAR | CAA | H4 | 149.2° | 29.6° |
| CAG | CAR | CAA | H5 | 29.2° | 149.7° |
| CAG | CAR | CAH | H6 | 177.1° | 179.7° |
| C4 | NBA | NAP | CAJ | 175.1° | 179.7° |
| C4 | NBA | NAP | CAU | 177.1° | 180.0° |
| C4 | NBA | CAJ | CAV | 177.9° | 180.0° |
| NBA | C4 | C5 | H1 | 3.0° | 0.0° |
| C4 | NBA | CAJ | H13 | 2.0° | 0.0° |
| CAH | CAR | CAA | H3 | 90.7° | 90.1° |
| CAH | CAR | CAA | H4 | 29.4° | 150.0° |
| CAH | CAR | CAA | H5 | 149.3° | 29.9° |
| CAH | CAR | CAG | H7 | 179.0° | 179.7° |
| CAR | CAA | H3 | H4 | 120.0° | 119.9° |
| CAR | CAA | H3 | H5 | 120.0° | 120.1° |
| CAR | CAA | H4 | H5 | 120.0° | 120.1° |
| CAA | CAR | CAH | H6 | 4.3° | 0.1° |
| CAA | CAR | CAG | H7 | 0.4° | 0.1° |
| NAP | NBA | CAJ | CAV | 2.8° | 0.3° |
| NBA | NAP | CAU | CAV | 0.5° | 0.1° |
| NBA | NAP | CAU | CAC | 178.2° | 180.0° |
| NAP | NBA | CAJ | H13 | 177.1° | 179.8° |
| CAJ | NBA | NAP | CAU | 2.0° | 0.2° |
| NBA | CAJ | CAV | H13 | 180.0° | 180.0° |
| NBA | CAJ | CAV | CAU | 2.3° | 0.2° |
| NBA | CAJ | CAV | CAK | 177.8° | 180.0° |
| NAP | CAU | CAV | CAJ | 1.1° | 0.1° |
| NAP | CAU | CAV | CAC | 178.7° | 179.9° |
| NAP | CAU | CAV | CAK | 176.5° | 179.9° |
| NAP | CAU | CAC | H14 | 0.0° | 89.9° |
| NAP | CAU | CAC | H15 | 120.0° | 150.1° |
| NAP | CAU | CAC | H16 | 120.0° | 30.1° |
| CAJ | CAV | CAU | CAK | 175.4° | 179.8° |
| CAJ | CAV | CAU | CAC | 179.8° | 179.9° |
| CAJ | CAV | CAK | NAZ | 78.8° | 100.0° |
| CAJ | CAV | CAK | H17 | 162.8° | 20.0° |
| CAJ | CAV | CAK | H18 | 39.6° | 140.0° |
| CAY | CAM | NAZ | H20 | 116.2° | 114.3° |
| CAY | CAM | NAZ | H21 | 116.2° | 114.3° |
| CAM | CAY | OAD | CAL | 87.7° | 96.7° |
| CAM | CAY | OAD | H24 | 132.7° | 131.5° |
| CAM | CAY | CAL | H24 | 115.6° | 114.3° |
| CAY | CAM | NAZ | CAL | 32.9° | 24.7° |
| CAY | CAM | NAZ | CAK | 146.1° | 137.5° |
| CAY | CAM | H20 | H21 | 130.1° | 131.7° |
| CAM | CAY | CAL | H22 | 84.2° | 138.0° |
| CAM | CAY | CAL | H23 | 147.3° | 90.7° |
| CAM | CAY | OAD | H25 | 180.0° | 180.0° |
| NAZ | CAM | CAY | OAD | 143.3° | 138.1° |
| CAM | NAZ | CAK | CAV | 90.6° | 90.7° |
| CAM | NAZ | CAL | CAK | 123.3° | 112.9° |
| CAM | NAZ | CAK | H17 | 151.1° | 149.3° |
| CAM | NAZ | CAK | H18 | 27.8° | 29.3° |
| NAZ | CAM | H20 | H21 | 130.2° | 131.7° |
| CAM | NAZ | CAL | H22 | 83.4° | 139.0° |
| CAM | NAZ | CAL | H23 | 148.1° | 89.7° |
| NAZ | CAM | CAY | H24 | 82.8° | 90.7° |
| OAD | CAY | CAL | H24 | 140.6° | 131.3° |
| OAD | CAY | CAL | NAZ | 135.3° | 138.1° |
| OAD | CAY | CAM | H20 | 100.5° | 23.7° |
| OAD | CAY | CAM | H21 | 27.1° | 107.5° |
| OAD | CAY | CAL | H22 | 19.6° | 107.6° |
| OAD | CAY | CAL | H23 | 108.9° | 23.7° |
| CAY | CAL | NAZ | H22 | 115.8° | 114.3° |
| CAY | CAL | NAZ | H23 | 115.7° | 114.4° |
| CAY | CAL | NAZ | CAK | 155.7° | 137.6° |
| CAL | CAY | CAM | H20 | 148.5° | 90.6° |
| CAL | CAY | CAM | H21 | 83.9° | 138.1° |
| CAY | CAL | H22 | H23 | 131.2° | 131.8° |
| CAL | CAY | OAD | H25 | 92.3° | 83.3° |
| CAU | CAV | CAK | NAZ | 95.6° | 80.2° |
| CAU | CAV | CAJ | H13 | 177.7° | 179.8° |
| CAV | CAU | CAC | H14 | 178.5° | 90.2° |
| CAV | CAU | CAC | H15 | 58.5° | 29.8° |
| CAV | CAU | CAC | H16 | 61.5° | 149.8° |
| CAU | CAV | CAK | H17 | 22.8° | 159.7° |
| CAU | CAV | CAK | H18 | 146.0° | 39.8° |
| CAC | CAU | CAV | CAK | 4.8° | 0.1° |
| CAU | CAC | H14 | H15 | 120.0° | 120.0° |
| CAU | CAC | H14 | H16 | 120.0° | 120.0° |
| CAU | CAC | H15 | H16 | 120.0° | 120.0° |
| CAV | CAK | NAZ | CAL | 171.2° | 170.0° |
| CAV | CAK | NAZ | H17 | 118.4° | 120.0° |
| CAV | CAK | NAZ | H18 | 118.4° | 120.0° |
| CAK | CAV | CAJ | H13 | 2.1° | 0.0° |
| CAV | CAK | H17 | H18 | 124.6° | 119.9° |
| CAL | NAZ | CAK | H17 | 52.8° | 50.0° |
| CAL | NAZ | CAK | H18 | 70.4° | 70.0° |
| CAL | NAZ | CAM | H20 | 149.1° | 89.6° |
| CAL | NAZ | CAM | H21 | 83.3° | 139.0° |
| NAZ | CAL | H22 | H23 | 131.2° | 131.7° |
| NAZ | CAL | CAY | H24 | 84.0° | 90.6° |
| NAZ | CAK | H17 | H18 | 124.6° | 120.0° |
| CAK | NAZ | CAM | H20 | 97.8° | 23.2° |
| CAK | NAZ | CAM | H21 | 29.9° | 108.1° |
| CAK | NAZ | CAL | H22 | 39.9° | 108.2° |
| CAK | NAZ | CAL | H23 | 88.6° | 23.1° |
| H1 | C5 | C6 | H2 | 1.8° | 0.0° |
| H3 | CAA | H4 | H5 | 120.0° | 120.0° |
| H8 | CAB | H9 | H10 | 120.0° | 120.0° |
| H14 | CAC | H15 | H16 | 120.0° | 120.0° |
| H20 | CAM | CAY | H24 | 33.4° | 154.9° |
| H21 | CAM | CAY | H24 | 161.0° | 23.7° |
| H22 | CAL | CAY | H24 | 160.2° | 23.7° |
| H23 | CAL | CAY | H24 | 31.7° | 155.0° |
| H24 | CAY | OAD | H25 | 47.3° | 48.5° |
