X8G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAV | sing | 1.74Å | 1.69Å | |
| CAI | CAT | doub | 1.38Å | 1.41Å | Aromatic |
| CAI | CAY | sing | 1.40Å | 1.37Å | Aromatic |
| NAR | CAT | sing | 1.40Å | 1.36Å | |
| NAR | C2 | sing | 1.38Å | 1.38Å | |
| CAV | CAY | sing | 1.46Å | 1.31Å | Aromatic |
| CAV | NAQ | doub | 1.30Å | 1.34Å | Aromatic |
| CAT | CAG | sing | 1.40Å | 1.36Å | Aromatic |
| CAY | CAZ | doub | 1.41Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.41Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| NAQ | NBC | sing | 1.40Å | 1.13Å | Aromatic |
| CAG | CAH | doub | 1.37Å | 1.35Å | Aromatic |
| CAZ | NBC | sing | 1.37Å | 1.32Å | Aromatic |
| CAZ | CAH | sing | 1.39Å | 1.29Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| NBC | CAB | sing | 1.46Å | 1.52Å | |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | NBD | sing | 1.40Å | 1.36Å | |
| NBD | CAJ | sing | 1.36Å | 1.36Å | Aromatic |
| NBD | NAP | sing | 1.40Å | 1.18Å | Aromatic |
| CAJ | CAU | doub | 1.35Å | 1.31Å | Aromatic |
| NAP | CAS | doub | 1.31Å | 1.33Å | Aromatic |
| CAU | CAS | sing | 1.40Å | 1.31Å | Aromatic |
| CAU | CAK | sing | 1.51Å | 1.55Å | |
| CAS | CAA | sing | 1.51Å | 1.53Å | |
| CAK | NBB | sing | 1.47Å | 1.47Å | |
| NBB | CAM | sing | 1.48Å | 1.49Å | |
| NBB | CAL | sing | 1.48Å | 1.51Å | |
| CAM | CBA | sing | 1.54Å | 1.50Å | |
| CAL | CBA | sing | 1.54Å | 1.56Å | |
| OAC | CBA | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.09Å | 1.10Å | |
| OAC | H6 | sing | 0.97Å | 0.95Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| NAR | H16 | sing | 0.97Å | 1.00Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAG | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAV | CAY | 125.3° | 126.2° |
| CL1 | CAV | NAQ | 123.4° | 126.0° |
| CAT | CAI | CAY | 118.5° | 119.4° |
| CAI | CAT | NAR | 128.8° | 119.8° |
| CAI | CAT | CAG | 113.3° | 120.4° |
| CAT | CAI | H17 | 120.7° | 120.3° |
| CAI | CAY | CAV | 138.5° | 133.9° |
| CAI | CAY | CAZ | 123.5° | 119.8° |
| CAY | CAI | H17 | 120.7° | 120.3° |
| CAT | NAR | C2 | 119.5° | 120.0° |
| NAR | CAT | CAG | 117.8° | 119.8° |
| CAT | NAR | H16 | 120.2° | 120.0° |
| NAR | C2 | N1 | 123.5° | 119.2° |
| NAR | C2 | N3 | 120.7° | 119.2° |
| C2 | NAR | H16 | 120.3° | 120.0° |
| CAY | CAV | NAQ | 111.3° | 107.8° |
| CAV | CAY | CAZ | 98.0° | 106.4° |
| CAV | NAQ | NBC | 109.8° | 110.1° |
| CAT | CAG | CAH | 125.5° | 120.7° |
| CAT | CAG | H22 | 117.2° | 119.7° |
| CAY | CAZ | NBC | 113.1° | 106.7° |
| CAY | CAZ | CAH | 119.5° | 119.6° |
| C2 | N1 | C6 | 118.6° | 120.9° |
| N1 | C2 | N3 | 115.8° | 121.6° |
| N1 | C6 | C5 | 123.6° | 119.3° |
| N1 | C6 | H2 | 118.2° | 120.3° |
| C2 | N3 | C4 | 129.3° | 120.7° |
| NAQ | NBC | CAZ | 107.8° | 109.1° |
| NAQ | NBC | CAB | 133.1° | 125.5° |
| CAG | CAH | CAZ | 119.6° | 120.1° |
| CAG | CAH | H21 | 120.2° | 120.0° |
| CAH | CAG | H22 | 117.3° | 119.6° |
| NBC | CAZ | CAH | 127.3° | 133.7° |
| CAZ | NBC | CAB | 119.2° | 125.4° |
| CAZ | CAH | H21 | 120.2° | 120.0° |
| C6 | C5 | C4 | 116.5° | 118.5° |
| C6 | C5 | H1 | 121.8° | 120.7° |
| C5 | C6 | H2 | 118.2° | 120.4° |
| N3 | C4 | C5 | 116.2° | 119.1° |
| N3 | C4 | NBD | 118.9° | 120.5° |
| NBC | CAB | H18 | 109.5° | 109.5° |
| NBC | CAB | H19 | 109.5° | 109.5° |
| NBC | CAB | H20 | 109.4° | 109.5° |
| C5 | C4 | NBD | 124.5° | 120.4° |
| C4 | C5 | H1 | 121.7° | 120.7° |
| C4 | NBD | CAJ | 127.0° | 126.1° |
| C4 | NBD | NAP | 125.4° | 126.1° |
| CAJ | NBD | NAP | 107.2° | 107.8° |
| NBD | CAJ | CAU | 109.5° | 107.6° |
| NBD | CAJ | H12 | 125.2° | 126.2° |
| NBD | NAP | CAS | 110.9° | 108.3° |
| CAJ | CAU | CAS | 103.7° | 108.0° |
| CAJ | CAU | CAK | 127.1° | 126.0° |
| CAU | CAJ | H12 | 125.2° | 126.2° |
| NAP | CAS | CAU | 108.6° | 108.4° |
| NAP | CAS | CAA | 124.9° | 125.8° |
| CAS | CAU | CAK | 129.2° | 126.0° |
| CAU | CAS | CAA | 126.5° | 125.9° |
| CAU | CAK | NBB | 109.9° | 109.5° |
| CAU | CAK | H10 | 109.3° | 109.4° |
| CAU | CAK | H11 | 109.3° | 109.5° |
| CAS | CAA | H13 | 109.5° | 109.5° |
| CAS | CAA | H14 | 109.5° | 109.5° |
| CAS | CAA | H15 | 109.4° | 109.5° |
| CAK | NBB | CAM | 118.2° | 111.0° |
| CAK | NBB | CAL | 119.3° | 111.0° |
| NBB | CAK | H10 | 109.4° | 109.5° |
| NBB | CAK | H11 | 109.4° | 109.5° |
| CAM | NBB | CAL | 91.9° | 90.8° |
| NBB | CAM | CBA | 88.4° | 86.1° |
| NBB | CAM | H7 | 114.4° | 113.8° |
| NBB | CAM | H8 | 114.4° | 113.9° |
| NBB | CAL | CBA | 85.7° | 86.2° |
| NBB | CAL | H3 | 115.0° | 113.8° |
| NBB | CAL | H4 | 115.0° | 113.9° |
| CAM | CBA | CAL | 89.1° | 86.4° |
| CAM | CBA | OAC | 111.2° | 113.9° |
| CAM | CBA | H5 | 113.1° | 113.7° |
| CBA | CAM | H7 | 114.4° | 113.8° |
| CBA | CAM | H8 | 114.5° | 113.7° |
| CAL | CBA | OAC | 114.4° | 113.8° |
| CBA | CAL | H3 | 115.1° | 113.7° |
| CBA | CAL | H4 | 115.1° | 113.8° |
| CAL | CBA | H5 | 112.2° | 113.7° |
| OAC | CBA | H5 | 114.4° | 112.9° |
| CBA | OAC | H6 | 109.5° | 114.1° |
| H3 | CAL | H4 | 109.5° | 113.0° |
| H7 | CAM | H8 | 109.5° | 113.0° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H13 | CAA | H14 | 109.4° | 109.4° |
| H13 | CAA | H15 | 109.5° | 109.4° |
| H14 | CAA | H15 | 109.5° | 109.4° |
| H18 | CAB | H19 | 109.5° | 109.5° |
| H18 | CAB | H20 | 109.5° | 109.5° |
| H19 | CAB | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAV | CAY | CAI | 0.4° | 0.0° |
| CL1 | CAV | CAY | NAQ | 179.4° | 179.9° |
| CL1 | CAV | CAY | CAZ | 179.1° | 179.9° |
| CL1 | CAV | NAQ | NBC | 179.1° | 180.0° |
| CAT | CAI | CAY | H17 | 180.0° | 180.0° |
| CAI | CAT | NAR | CAG | 179.8° | 179.7° |
| CAI | CAT | NAR | C2 | 174.5° | 33.7° |
| CAT | CAI | CAY | CAV | 179.9° | 179.9° |
| CAT | CAI | CAY | CAZ | 0.5° | 0.0° |
| CAI | CAT | CAG | CAH | 0.2° | 0.6° |
| CAI | CAT | NAR | H16 | 5.5° | 146.3° |
| CAI | CAT | CAG | H22 | 179.8° | 179.7° |
| CAY | CAI | CAT | NAR | 179.6° | 180.0° |
| CAI | CAY | CAV | CAZ | 179.5° | 179.9° |
| CAI | CAY | CAV | NAQ | 179.7° | 179.9° |
| CAY | CAI | CAT | CAG | 0.2° | 0.3° |
| CAI | CAY | CAZ | NBC | 179.8° | 180.0° |
| CAI | CAY | CAZ | CAH | 0.4° | 0.0° |
| CAT | NAR | C2 | H16 | 180.0° | 180.0° |
| CAT | NAR | C2 | N1 | 172.1° | 5.7° |
| CAT | NAR | C2 | N3 | 7.5° | 174.2° |
| NAR | CAT | CAG | CAH | 180.0° | 179.7° |
| NAR | CAT | CAI | H17 | 0.3° | 0.0° |
| NAR | CAT | CAG | H22 | 0.1° | 0.0° |
| C2 | NAR | CAT | CAG | 5.7° | 146.6° |
| NAR | C2 | N1 | N3 | 179.7° | 179.8° |
| NAR | C2 | N1 | C6 | 178.9° | 180.0° |
| NAR | C2 | N3 | C4 | 179.6° | 179.7° |
| CAY | CAV | NAQ | NBC | 0.2° | 0.1° |
| CAV | CAY | CAZ | NBC | 0.2° | 0.0° |
| CAV | CAY | CAZ | CAH | 180.0° | 180.0° |
| CAV | CAY | CAI | H17 | 0.2° | 0.0° |
| NAQ | CAV | CAY | CAZ | 0.3° | 0.0° |
| CAV | NAQ | NBC | CAZ | 0.1° | 0.1° |
| CAV | NAQ | NBC | CAB | 179.8° | 180.0° |
| CAT | CAG | CAH | H22 | 180.0° | 179.8° |
| CAT | CAG | CAH | CAZ | 0.3° | 0.5° |
| CAG | CAT | NAR | H16 | 174.3° | 33.4° |
| CAG | CAT | CAI | H17 | 179.8° | 179.8° |
| CAT | CAG | CAH | H21 | 179.7° | 179.7° |
| CAY | CAZ | NBC | NAQ | 0.1° | 0.1° |
| CAY | CAZ | CAH | CAG | 0.0° | 0.2° |
| CAY | CAZ | NBC | CAH | 179.8° | 180.0° |
| CAY | CAZ | NBC | CAB | 180.0° | 180.0° |
| CAZ | CAY | CAI | H17 | 179.5° | 180.0° |
| CAY | CAZ | CAH | H21 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.1° |
| N1 | C2 | N3 | C4 | 0.7° | 0.5° |
| C2 | N1 | C6 | H2 | 179.3° | 180.0° |
| N1 | C2 | NAR | H16 | 7.9° | 174.4° |
| C6 | N1 | C2 | N3 | 0.8° | 0.2° |
| N1 | C6 | C5 | H2 | 180.0° | 179.9° |
| N1 | C6 | C5 | C4 | 0.7° | 0.1° |
| N1 | C6 | C5 | H1 | 179.3° | 179.9° |
| C2 | N3 | C4 | C5 | 2.2° | 0.5° |
| C2 | N3 | C4 | NBD | 175.8° | 179.8° |
| N3 | C2 | NAR | H16 | 172.5° | 5.8° |
| NAQ | NBC | CAZ | CAB | 179.9° | 179.9° |
| NAQ | NBC | CAZ | CAH | 179.9° | 179.9° |
| NAQ | NBC | CAB | H18 | 0.0° | 90.0° |
| NAQ | NBC | CAB | H19 | 120.0° | 150.0° |
| NAQ | NBC | CAB | H20 | 120.0° | 30.0° |
| CAG | CAH | CAZ | NBC | 179.8° | 179.7° |
| CAG | CAH | CAZ | H21 | 180.0° | 179.7° |
| CAZ | NBC | CAB | H18 | 179.9° | 90.1° |
| CAZ | NBC | CAB | H19 | 59.9° | 30.0° |
| CAZ | NBC | CAB | H20 | 60.1° | 149.9° |
| NBC | CAZ | CAH | H21 | 0.3° | 0.0° |
| CAH | CAZ | NBC | CAB | 0.2° | 0.0° |
| CAZ | CAH | CAG | H22 | 179.7° | 179.7° |
| C6 | C5 | C4 | N3 | 2.0° | 0.3° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | NBD | 175.2° | 180.0° |
| N3 | C4 | C5 | NBD | 173.2° | 179.7° |
| N3 | C4 | NBD | CAJ | 7.2° | 0.3° |
| N3 | C4 | NBD | NAP | 178.8° | 179.4° |
| N3 | C4 | C5 | H1 | 178.0° | 179.8° |
| NBC | CAB | H18 | H19 | 120.0° | 120.0° |
| NBC | CAB | H18 | H20 | 120.0° | 120.0° |
| NBC | CAB | H19 | H20 | 120.0° | 120.0° |
| C5 | C4 | NBD | CAJ | 165.8° | 180.0° |
| C5 | C4 | NBD | NAP | 5.8° | 0.3° |
| C4 | C5 | C6 | H2 | 179.2° | 180.0° |
| C4 | NBD | CAJ | NAP | 172.9° | 179.8° |
| C4 | NBD | CAJ | CAU | 175.8° | 180.0° |
| C4 | NBD | NAP | CAS | 175.8° | 179.9° |
| NBD | C4 | C5 | H1 | 4.8° | 0.1° |
| C4 | NBD | CAJ | H12 | 4.2° | 0.0° |
| NBD | CAJ | CAU | H12 | 180.0° | 180.0° |
| CAJ | NBD | NAP | CAS | 2.7° | 0.4° |
| NBD | CAJ | CAU | CAS | 1.8° | 0.0° |
| NBD | CAJ | CAU | CAK | 178.3° | 179.7° |
| NAP | NBD | CAJ | CAU | 2.9° | 0.2° |
| NBD | NAP | CAS | CAU | 1.6° | 0.4° |
| NBD | NAP | CAS | CAA | 176.2° | 179.6° |
| NAP | NBD | CAJ | H12 | 177.1° | 179.8° |
| CAJ | CAU | CAS | NAP | 0.3° | 0.2° |
| CAJ | CAU | CAS | CAK | 179.9° | 179.7° |
| CAJ | CAU | CAS | CAA | 178.1° | 179.7° |
| CAJ | CAU | CAK | NBB | 49.5° | 99.7° |
| CAJ | CAU | CAK | H10 | 169.6° | 140.3° |
| CAJ | CAU | CAK | H11 | 70.5° | 20.3° |
| NAP | CAS | CAU | CAA | 177.8° | 180.0° |
| NAP | CAS | CAU | CAK | 179.8° | 179.9° |
| NAP | CAS | CAA | H13 | 0.0° | 90.1° |
| NAP | CAS | CAA | H14 | 120.0° | 29.9° |
| NAP | CAS | CAA | H15 | 120.0° | 150.0° |
| CAS | CAU | CAK | NBB | 130.3° | 79.9° |
| CAS | CAU | CAK | H10 | 10.2° | 40.0° |
| CAS | CAU | CAK | H11 | 109.6° | 160.0° |
| CAS | CAU | CAJ | H12 | 178.2° | 180.0° |
| CAU | CAS | CAA | H13 | 177.4° | 90.0° |
| CAU | CAS | CAA | H14 | 57.5° | 150.0° |
| CAU | CAS | CAA | H15 | 62.5° | 30.0° |
| CAK | CAU | CAS | CAA | 2.1° | 0.0° |
| CAU | CAK | NBB | H10 | 120.0° | 119.9° |
| CAU | CAK | NBB | H11 | 120.1° | 120.0° |
| CAU | CAK | NBB | CAM | 38.0° | 170.0° |
| CAU | CAK | NBB | CAL | 148.1° | 90.6° |
| CAU | CAK | H10 | H11 | 119.8° | 120.0° |
| CAK | CAU | CAJ | H12 | 1.7° | 0.3° |
| CAS | CAA | H13 | H14 | 120.0° | 120.1° |
| CAS | CAA | H13 | H15 | 120.0° | 120.0° |
| CAS | CAA | H14 | H15 | 120.0° | 120.0° |
| CAK | NBB | CAM | CAL | 125.0° | 112.9° |
| CAK | NBB | CAM | CBA | 142.2° | 137.6° |
| CAK | NBB | CAL | CBA | 140.7° | 137.6° |
| CAK | NBB | CAL | H3 | 25.1° | 108.1° |
| CAK | NBB | CAL | H4 | 103.6° | 23.2° |
| CAK | NBB | CAM | H7 | 101.6° | 23.3° |
| CAK | NBB | CAM | H8 | 25.9° | 108.1° |
| NBB | CAK | H10 | H11 | 119.8° | 120.1° |
| NBB | CAM | CBA | H7 | 116.2° | 114.3° |
| NBB | CAM | CBA | H8 | 116.3° | 114.4° |
| CAM | NBB | CAL | CBA | 16.6° | 24.7° |
| NBB | CAM | CBA | OAC | 99.3° | 90.7° |
| CAM | NBB | CAL | H3 | 99.1° | 139.0° |
| CAM | NBB | CAL | H4 | 132.3° | 89.6° |
| NBB | CAM | CBA | H5 | 130.3° | 138.0° |
| NBB | CAM | H7 | H8 | 130.0° | 131.8° |
| CAM | NBB | CAK | H10 | 82.1° | 70.1° |
| CAM | NBB | CAK | H11 | 158.0° | 50.0° |
| NBB | CAL | CBA | H3 | 115.7° | 114.3° |
| NBB | CAL | CBA | H4 | 115.7° | 114.4° |
| NBB | CAL | CBA | OAC | 96.6° | 90.8° |
| NBB | CAL | H3 | H4 | 131.4° | 131.8° |
| NBB | CAL | CBA | H5 | 131.0° | 138.1° |
| CAL | NBB | CAM | H7 | 133.4° | 89.6° |
| CAL | NBB | CAM | H8 | 99.1° | 139.0° |
| CAL | NBB | CAK | H10 | 28.1° | 29.3° |
| CAL | NBB | CAK | H11 | 91.8° | 149.3° |
| CAM | CBA | CAL | OAC | 113.0° | 114.5° |
| CAM | CBA | CAL | H5 | 114.6° | 114.3° |
| CAM | CBA | OAC | H5 | 129.6° | 131.7° |
| CAM | CBA | CAL | H3 | 99.3° | 138.1° |
| CAM | CBA | CAL | H4 | 132.0° | 90.7° |
| CAM | CBA | OAC | H6 | 180.0° | 83.2° |
| CBA | CAM | H7 | H8 | 130.0° | 131.6° |
| CAL | CBA | OAC | H5 | 131.3° | 131.5° |
| CBA | CAL | H3 | H4 | 131.4° | 131.7° |
| CAL | CBA | OAC | H6 | 81.0° | 179.9° |
| CAL | CBA | CAM | H7 | 132.8° | 90.6° |
| CAL | CBA | CAM | H8 | 99.7° | 138.2° |
| OAC | CBA | CAL | H3 | 147.7° | 23.5° |
| OAC | CBA | CAL | H4 | 19.1° | 154.8° |
| OAC | CBA | CAM | H7 | 16.9° | 155.0° |
| OAC | CBA | CAM | H8 | 144.4° | 23.7° |
| H1 | C5 | C6 | H2 | 0.8° | 0.0° |
| H3 | CAL | CBA | H5 | 15.3° | 107.6° |
| H4 | CAL | CBA | H5 | 113.3° | 23.6° |
| H5 | CBA | OAC | H6 | 50.4° | 48.4° |
| H5 | CBA | CAM | H7 | 113.4° | 23.7° |
| H5 | CBA | CAM | H8 | 14.1° | 107.5° |
| H13 | CAA | H14 | H15 | 120.0° | 119.9° |
| H18 | CAB | H19 | H20 | 120.0° | 120.0° |
| H21 | CAH | CAG | H22 | 0.4° | 0.0° |
