0YX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAX | sing | 1.38Å | 1.38Å | Aromatic |
| CAH | CAY | doub | 1.39Å | 1.38Å | Aromatic |
| CAX | CAT | sing | 1.51Å | 1.36Å | |
| CAX | CAK | doub | 1.38Å | 1.37Å | Aromatic |
| CAR | CAS | sing | 1.53Å | 1.51Å | |
| CAR | CAQ | sing | 1.53Å | 1.52Å | |
| CAS | OAU | sing | 1.43Å | 1.40Å | |
| CAY | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAY | OAU | sing | 1.36Å | 1.32Å | |
| CAT | OAV | sing | 1.43Å | 1.41Å | |
| CAP | CAQ | sing | 1.53Å | 1.53Å | |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| CAJ | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAZ | sing | 1.39Å | 1.38Å | Aromatic |
| OAV | CAZ | sing | 1.36Å | 1.35Å | |
| CAM | CAN | sing | 1.53Å | 1.52Å | |
| CAM | CAA | sing | 1.53Å | 1.52Å | |
| CAO | CAN | sing | 1.53Å | 1.51Å | |
| CAI | CAW | sing | 1.38Å | 1.37Å | Aromatic |
| CAZ | CBA | doub | 1.39Å | 1.43Å | Aromatic |
| CAW | CAL | doub | 1.38Å | 1.36Å | Aromatic |
| CAW | BRE | sing | 1.89Å | 1.90Å | |
| CBA | CAL | sing | 1.38Å | 1.36Å | Aromatic |
| CBA | PBB | sing | 1.81Å | 1.94Å | |
| PBB | OAB | doub | 1.48Å | 1.47Å | |
| PBB | OAC | sing | 1.61Å | 1.66Å | |
| PBB | OAD | sing | 1.61Å | 1.57Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| OAD | H2 | sing | 0.97Å | 0.95Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| CAP | H18 | sing | 1.09Å | 1.10Å | |
| CAP | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H20 | sing | 1.09Å | 1.10Å | |
| CAO | H21 | sing | 1.09Å | 1.10Å | |
| CAN | H22 | sing | 1.09Å | 1.10Å | |
| CAN | H23 | sing | 1.09Å | 1.10Å | |
| CAM | H24 | sing | 1.09Å | 1.10Å | |
| CAM | H25 | sing | 1.09Å | 1.10Å | |
| CAA | H26 | sing | 1.09Å | 1.10Å | |
| CAA | H27 | sing | 1.09Å | 1.10Å | |
| CAA | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAF | CAH | 119.1° | 120.1° |
| CAF | CAG | CAX | 121.2° | 120.1° |
| CAF | CAG | H9 | 119.4° | 120.0° |
| CAG | CAF | H10 | 120.4° | 120.0° |
| CAF | CAH | CAY | 119.0° | 120.0° |
| CAH | CAF | H10 | 120.4° | 120.0° |
| CAF | CAH | H11 | 120.5° | 120.0° |
| CAG | CAX | CAT | 119.3° | 120.0° |
| CAG | CAX | CAK | 120.0° | 120.1° |
| CAX | CAG | H9 | 119.4° | 119.9° |
| CAH | CAY | CAK | 121.4° | 119.9° |
| CAH | CAY | OAU | 117.7° | 120.1° |
| CAY | CAH | H11 | 120.5° | 120.0° |
| CAT | CAX | CAK | 120.6° | 120.0° |
| CAX | CAT | OAV | 111.1° | 109.5° |
| CAX | CAT | H6 | 109.0° | 109.4° |
| CAX | CAT | H7 | 109.1° | 109.5° |
| CAX | CAK | CAY | 119.3° | 119.9° |
| CAX | CAK | H8 | 120.4° | 120.0° |
| CAS | CAR | CAQ | 111.1° | 109.5° |
| CAR | CAS | OAU | 110.9° | 109.5° |
| CAR | CAS | H12 | 109.1° | 109.4° |
| CAR | CAS | H13 | 109.1° | 109.5° |
| CAS | CAR | H14 | 109.0° | 109.4° |
| CAS | CAR | H15 | 109.1° | 109.4° |
| CAR | CAQ | CAP | 108.9° | 109.5° |
| CAQ | CAR | H14 | 109.1° | 109.5° |
| CAQ | CAR | H15 | 109.0° | 109.5° |
| CAR | CAQ | H16 | 109.6° | 109.4° |
| CAR | CAQ | H17 | 109.6° | 109.4° |
| CAS | OAU | CAY | 100.7° | 117.0° |
| OAU | CAS | H12 | 109.1° | 109.5° |
| OAU | CAS | H13 | 109.1° | 109.5° |
| CAK | CAY | OAU | 120.9° | 120.0° |
| CAY | CAK | H8 | 120.4° | 120.0° |
| CAT | OAV | CAZ | 113.6° | 117.0° |
| OAV | CAT | H6 | 109.0° | 109.5° |
| OAV | CAT | H7 | 109.0° | 109.5° |
| CAQ | CAP | CAO | 113.2° | 109.5° |
| CAP | CAQ | H16 | 109.6° | 109.5° |
| CAP | CAQ | H17 | 109.6° | 109.5° |
| CAQ | CAP | H18 | 108.5° | 109.5° |
| CAQ | CAP | H19 | 108.6° | 109.5° |
| CAP | CAO | CAN | 106.3° | 109.5° |
| CAO | CAP | H18 | 108.5° | 109.5° |
| CAO | CAP | H19 | 108.5° | 109.4° |
| CAP | CAO | H20 | 110.3° | 109.5° |
| CAP | CAO | H21 | 110.3° | 109.4° |
| CAI | CAJ | CAZ | 122.2° | 120.0° |
| CAJ | CAI | CAW | 118.2° | 120.1° |
| CAJ | CAI | H4 | 120.9° | 120.0° |
| CAI | CAJ | H5 | 118.9° | 120.0° |
| CAJ | CAZ | OAV | 121.2° | 120.1° |
| CAJ | CAZ | CBA | 119.1° | 119.9° |
| CAZ | CAJ | H5 | 118.9° | 120.0° |
| OAV | CAZ | CBA | 119.7° | 120.0° |
| CAN | CAM | CAA | 108.5° | 109.5° |
| CAM | CAN | CAO | 116.3° | 109.5° |
| CAM | CAN | H22 | 107.7° | 109.5° |
| CAM | CAN | H23 | 107.7° | 109.5° |
| CAN | CAM | H24 | 109.7° | 109.5° |
| CAN | CAM | H25 | 109.7° | 109.5° |
| CAA | CAM | H24 | 109.7° | 109.5° |
| CAA | CAM | H25 | 109.7° | 109.4° |
| CAM | CAA | H26 | 109.5° | 109.5° |
| CAM | CAA | H27 | 109.5° | 109.4° |
| CAM | CAA | H28 | 109.5° | 109.5° |
| CAN | CAO | H20 | 110.3° | 109.5° |
| CAN | CAO | H21 | 110.3° | 109.5° |
| CAO | CAN | H22 | 107.8° | 109.5° |
| CAO | CAN | H23 | 107.8° | 109.4° |
| CAI | CAW | CAL | 119.9° | 120.1° |
| CAI | CAW | BRE | 126.9° | 120.0° |
| CAW | CAI | H4 | 120.9° | 119.9° |
| CAZ | CBA | CAL | 116.3° | 119.9° |
| CAZ | CBA | PBB | 133.7° | 120.0° |
| CAL | CAW | BRE | 113.2° | 120.0° |
| CAW | CAL | CBA | 124.3° | 120.0° |
| CAW | CAL | H3 | 117.9° | 120.0° |
| CAL | CBA | PBB | 109.9° | 120.0° |
| CBA | CAL | H3 | 117.8° | 120.0° |
| CBA | PBB | OAB | 121.3° | 109.5° |
| CBA | PBB | OAC | 109.0° | 109.5° |
| CBA | PBB | OAD | 104.6° | 109.5° |
| OAB | PBB | OAC | 113.8° | 109.5° |
| OAB | PBB | OAD | 106.5° | 109.5° |
| OAC | PBB | OAD | 98.7° | 109.4° |
| PBB | OAC | H1 | 109.5° | 114.0° |
| PBB | OAD | H2 | 109.5° | 114.0° |
| H6 | CAT | H7 | 109.5° | 109.4° |
| H12 | CAS | H13 | 109.5° | 109.5° |
| H14 | CAR | H15 | 109.5° | 109.5° |
| H16 | CAQ | H17 | 109.5° | 109.5° |
| H18 | CAP | H19 | 109.5° | 109.5° |
| H20 | CAO | H21 | 109.5° | 109.5° |
| H22 | CAN | H23 | 109.4° | 109.5° |
| H24 | CAM | H25 | 109.5° | 109.5° |
| H26 | CAA | H27 | 109.5° | 109.5° |
| H26 | CAA | H28 | 109.5° | 109.5° |
| H27 | CAA | H28 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAF | CAH | H10 | 180.0° | 180.0° |
| CAF | CAG | CAX | H9 | 180.0° | 179.9° |
| CAG | CAF | CAH | CAY | 0.9° | 0.2° |
| CAF | CAG | CAX | CAT | 179.6° | 180.0° |
| CAF | CAG | CAX | CAK | 0.6° | 0.2° |
| CAG | CAF | CAH | H11 | 179.1° | 180.0° |
| CAH | CAF | CAG | CAX | 1.2° | 0.0° |
| CAF | CAH | CAY | H11 | 180.0° | 179.7° |
| CAF | CAH | CAY | CAK | 0.0° | 0.2° |
| CAF | CAH | CAY | OAU | 179.3° | 180.0° |
| CAH | CAF | CAG | H9 | 178.7° | 179.9° |
| CAG | CAX | CAT | CAK | 179.8° | 179.8° |
| CAG | CAX | CAK | CAY | 0.3° | 0.2° |
| CAG | CAX | CAT | OAV | 158.9° | 90.2° |
| CAG | CAX | CAT | H6 | 80.9° | 149.7° |
| CAG | CAX | CAT | H7 | 38.6° | 29.8° |
| CAG | CAX | CAK | H8 | 179.7° | 179.8° |
| CAX | CAG | CAF | H10 | 178.8° | 179.9° |
| CAH | CAY | CAK | CAX | 0.6° | 0.0° |
| CAH | CAY | OAU | CAS | 25.5° | 0.1° |
| CAH | CAY | CAK | OAU | 179.2° | 179.7° |
| CAH | CAY | CAK | H8 | 179.4° | 180.0° |
| CAY | CAH | CAF | H10 | 179.1° | 179.7° |
| CAT | CAX | CAK | CAY | 179.5° | 180.0° |
| CAX | CAT | OAV | H6 | 120.2° | 120.0° |
| CAX | CAT | OAV | H7 | 120.3° | 120.0° |
| CAX | CAT | OAV | CAZ | 176.3° | 180.0° |
| CAX | CAT | H6 | H7 | 119.3° | 120.0° |
| CAT | CAX | CAK | H8 | 0.5° | 0.1° |
| CAT | CAX | CAG | H9 | 0.4° | 0.1° |
| CAX | CAK | CAY | H8 | 180.0° | 180.0° |
| CAX | CAK | CAY | OAU | 179.9° | 179.8° |
| CAK | CAX | CAT | OAV | 21.3° | 90.0° |
| CAK | CAX | CAT | H6 | 98.9° | 30.1° |
| CAK | CAX | CAT | H7 | 141.6° | 150.0° |
| CAK | CAX | CAG | H9 | 179.4° | 179.7° |
| CAS | CAR | CAQ | H14 | 120.2° | 120.0° |
| CAS | CAR | CAQ | H15 | 120.3° | 120.0° |
| CAR | CAS | OAU | H12 | 120.2° | 120.0° |
| CAR | CAS | OAU | H13 | 120.2° | 120.0° |
| CAR | CAS | OAU | CAY | 111.4° | 180.0° |
| CAS | CAR | CAQ | CAP | 121.8° | 180.0° |
| CAR | CAS | H12 | H13 | 119.3° | 120.0° |
| CAS | CAR | H14 | H15 | 119.3° | 120.0° |
| CAS | CAR | CAQ | H16 | 1.9° | 60.0° |
| CAS | CAR | CAQ | H17 | 118.2° | 60.0° |
| CAQ | CAR | CAS | OAU | 67.7° | 180.0° |
| CAR | CAQ | CAP | H16 | 119.9° | 120.0° |
| CAR | CAQ | CAP | H17 | 119.9° | 120.0° |
| CAR | CAQ | CAP | CAO | 166.1° | NaN° |
| CAQ | CAR | CAS | H12 | 52.5° | 60.0° |
| CAQ | CAR | CAS | H13 | 172.1° | 60.0° |
| CAQ | CAR | H14 | H15 | 119.2° | 120.0° |
| CAR | CAQ | H16 | H17 | 120.3° | 119.9° |
| CAR | CAQ | CAP | H18 | 45.6° | 60.0° |
| CAR | CAQ | CAP | H19 | 73.4° | 60.0° |
| CAS | OAU | CAY | CAK | 155.3° | 179.7° |
| OAU | CAS | H12 | H13 | 119.4° | 120.0° |
| OAU | CAS | CAR | H14 | 52.5° | 60.0° |
| OAU | CAS | CAR | H15 | 172.1° | 60.0° |
| CAK | CAY | CAH | H11 | 180.0° | 180.0° |
| OAU | CAY | CAK | H8 | 0.2° | 0.3° |
| OAU | CAY | CAH | H11 | 0.7° | 0.3° |
| CAY | OAU | CAS | H12 | 128.4° | 60.0° |
| CAY | OAU | CAS | H13 | 8.8° | 60.0° |
| CAT | OAV | CAZ | CAJ | 13.7° | 0.0° |
| CAT | OAV | CAZ | CBA | 169.1° | 179.4° |
| OAV | CAT | H6 | H7 | 119.2° | 120.0° |
| CAQ | CAP | CAO | H18 | 120.6° | 120.0° |
| CAQ | CAP | CAO | H19 | 120.6° | 120.0° |
| CAQ | CAP | CAO | CAN | 150.3° | 180.0° |
| CAP | CAQ | CAR | H14 | 118.0° | 60.0° |
| CAP | CAQ | CAR | H15 | 1.6° | 60.0° |
| CAP | CAQ | H16 | H17 | 120.3° | 120.1° |
| CAQ | CAP | H18 | H19 | 118.3° | 120.0° |
| CAQ | CAP | CAO | H20 | 30.8° | 60.0° |
| CAQ | CAP | CAO | H21 | 90.2° | 60.0° |
| CAP | CAO | CAN | CAM | 121.4° | 180.0° |
| CAP | CAO | CAN | H20 | 119.5° | 120.0° |
| CAP | CAO | CAN | H21 | 119.5° | 120.0° |
| CAO | CAP | CAQ | H16 | 74.0° | 60.0° |
| CAO | CAP | CAQ | H17 | 46.2° | 60.0° |
| CAO | CAP | H18 | H19 | 118.3° | 120.0° |
| CAP | CAO | H20 | H21 | 121.5° | 120.0° |
| CAP | CAO | CAN | H22 | 117.6° | 60.0° |
| CAP | CAO | CAN | H23 | 0.4° | 60.0° |
| CAI | CAJ | CAZ | H5 | 180.0° | 179.7° |
| CAI | CAJ | CAZ | OAV | 178.9° | 180.0° |
| CAJ | CAI | CAW | H4 | 180.0° | 180.0° |
| CAI | CAJ | CAZ | CBA | 1.7° | 0.6° |
| CAJ | CAI | CAW | CAL | 0.3° | 0.1° |
| CAJ | CAI | CAW | BRE | 179.0° | 180.0° |
| CAJ | CAZ | OAV | CBA | 177.2° | 179.4° |
| CAZ | CAJ | CAI | CAW | 1.0° | 0.4° |
| CAJ | CAZ | CBA | CAL | 1.0° | 0.7° |
| CAJ | CAZ | CBA | PBB | 174.8° | 179.7° |
| CAZ | CAJ | CAI | H4 | 179.0° | 179.7° |
| OAV | CAZ | CBA | CAL | 178.3° | 180.0° |
| OAV | CAZ | CBA | PBB | 2.4° | 0.3° |
| OAV | CAZ | CAJ | H5 | 1.2° | 0.3° |
| CAZ | OAV | CAT | H6 | 63.5° | 60.0° |
| CAZ | OAV | CAT | H7 | 56.0° | 60.0° |
| CAN | CAM | CAA | H24 | 119.9° | 120.1° |
| CAN | CAM | CAA | H25 | 119.8° | 120.0° |
| CAM | CAN | CAO | H22 | 121.0° | 120.1° |
| CAM | CAN | CAO | H23 | 121.0° | 120.0° |
| CAM | CAN | CAO | H20 | 119.1° | 60.0° |
| CAM | CAN | CAO | H21 | 1.9° | 60.1° |
| CAM | CAN | H22 | H23 | 116.9° | 120.0° |
| CAN | CAM | H24 | H25 | 120.5° | 120.0° |
| CAN | CAM | CAA | H26 | 180.0° | 59.9° |
| CAN | CAM | CAA | H27 | 60.0° | 60.0° |
| CAN | CAM | CAA | H28 | 60.0° | 180.0° |
| CAA | CAM | CAN | CAO | 120.8° | 180.0° |
| CAA | CAM | CAN | H22 | 0.2° | 60.0° |
| CAA | CAM | CAN | H23 | 118.2° | 60.1° |
| CAA | CAM | H24 | H25 | 120.4° | 119.9° |
| CAM | CAA | H26 | H27 | 120.0° | 119.9° |
| CAM | CAA | H26 | H28 | 120.0° | 120.0° |
| CAM | CAA | H27 | H28 | 120.0° | 120.0° |
| CAN | CAO | CAP | H18 | 89.2° | 60.0° |
| CAN | CAO | CAP | H19 | 29.7° | 60.0° |
| CAN | CAO | H20 | H21 | 121.4° | 120.0° |
| CAO | CAN | H22 | H23 | 116.9° | 119.9° |
| CAO | CAN | CAM | H24 | 1.0° | 60.0° |
| CAO | CAN | CAM | H25 | 119.3° | 60.1° |
| CAI | CAW | CAL | BRE | 179.3° | 179.9° |
| CAI | CAW | CAL | CBA | 0.9° | 0.1° |
| CAI | CAW | CAL | H3 | 179.1° | 180.0° |
| CAW | CAI | CAJ | H5 | 179.0° | 180.0° |
| CAZ | CBA | CAL | CAW | 0.2° | 0.4° |
| CAZ | CBA | CAL | PBB | 176.8° | 179.6° |
| CAZ | CBA | PBB | OAB | 100.5° | 90.3° |
| CAZ | CBA | PBB | OAC | 34.6° | 149.7° |
| CAZ | CBA | PBB | OAD | 139.3° | 29.7° |
| CAZ | CBA | CAL | H3 | 179.8° | 179.7° |
| CBA | CAZ | CAJ | H5 | 178.3° | 179.7° |
| CAW | CAL | CBA | H3 | 180.0° | 179.9° |
| CAW | CAL | CBA | PBB | 177.1° | 180.0° |
| CAL | CAW | CAI | H4 | 179.7° | 179.9° |
| BRE | CAW | CAL | CBA | 178.4° | 180.0° |
| BRE | CAW | CAL | H3 | 1.5° | 0.1° |
| BRE | CAW | CAI | H4 | 1.0° | 0.0° |
| CAL | CBA | PBB | OAB | 83.4° | 90.1° |
| CAL | CBA | PBB | OAC | 141.5° | 30.0° |
| CAL | CBA | PBB | OAD | 36.8° | 149.9° |
| CBA | PBB | OAB | OAC | 133.2° | 120.0° |
| CBA | PBB | OAB | OAD | 119.2° | 120.0° |
| CBA | PBB | OAC | OAD | 108.8° | 120.0° |
| CBA | PBB | OAC | H1 | 138.8° | 60.0° |
| CBA | PBB | OAD | H2 | 129.6° | 60.0° |
| PBB | CBA | CAL | H3 | 3.0° | 0.1° |
| OAB | PBB | OAC | OAD | 112.4° | 120.0° |
| OAB | PBB | OAC | H1 | 0.0° | 60.0° |
| OAB | PBB | OAD | H2 | 0.0° | 60.0° |
| OAC | PBB | OAD | H2 | 118.1° | 180.0° |
| OAD | PBB | OAC | H1 | 112.4° | 180.0° |
| H4 | CAI | CAJ | H5 | 1.0° | 0.0° |
| H9 | CAG | CAF | H10 | 1.3° | 0.0° |
| H10 | CAF | CAH | H11 | 0.9° | 0.0° |
| H12 | CAS | CAR | H14 | 172.7° | 180.0° |
| H12 | CAS | CAR | H15 | 67.7° | 60.0° |
| H13 | CAS | CAR | H14 | 67.7° | 60.0° |
| H13 | CAS | CAR | H15 | 51.9° | 180.0° |
| H14 | CAR | CAQ | H16 | 122.1° | 180.0° |
| H14 | CAR | CAQ | H17 | 2.0° | 60.0° |
| H15 | CAR | CAQ | H16 | 118.3° | 60.0° |
| H15 | CAR | CAQ | H17 | 121.5° | 180.0° |
| H16 | CAQ | CAP | H18 | 165.5° | 180.0° |
| H16 | CAQ | CAP | H19 | 46.6° | 60.0° |
| H17 | CAQ | CAP | H18 | 74.4° | 60.0° |
| H17 | CAQ | CAP | H19 | 166.7° | 180.0° |
| H18 | CAP | CAO | H20 | 151.3° | 180.0° |
| H18 | CAP | CAO | H21 | 30.3° | 60.0° |
| H19 | CAP | CAO | H20 | 89.8° | 60.0° |
| H19 | CAP | CAO | H21 | 149.2° | 180.0° |
| H20 | CAO | CAN | H22 | 1.9° | 180.0° |
| H20 | CAO | CAN | H23 | 119.9° | 60.0° |
| H21 | CAO | CAN | H22 | 122.9° | 60.0° |
| H21 | CAO | CAN | H23 | 119.1° | 180.0° |
| H22 | CAN | CAM | H24 | 120.0° | 180.0° |
| H22 | CAN | CAM | H25 | 119.6° | 60.0° |
| H23 | CAN | CAM | H24 | 122.0° | 60.0° |
| H23 | CAN | CAM | H25 | 1.7° | 180.0° |
| H24 | CAM | CAA | H26 | 60.1° | 180.0° |
| H24 | CAM | CAA | H27 | 179.8° | 60.0° |
| H24 | CAM | CAA | H28 | 59.9° | 60.0° |
| H25 | CAM | CAA | H26 | 60.2° | 60.0° |
| H25 | CAM | CAA | H27 | 59.9° | 180.0° |
| H25 | CAM | CAA | H28 | 179.8° | 60.0° |
| H26 | CAA | H27 | H28 | 120.0° | 120.0° |
