6XZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAQ | CAA | sing | 1.43Å | 1.46Å | |
OAQ | CAS | sing | 1.36Å | 1.37Å | |
CAF | CAS | doub | 1.39Å | 1.40Å | Aromatic |
CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAS | CAE | sing | 1.39Å | 1.40Å | Aromatic |
CAH | CAU | doub | 1.39Å | 1.42Å | Aromatic |
CAE | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAU | CAG | sing | 1.39Å | 1.41Å | Aromatic |
CAU | NBB | sing | 1.40Å | 1.38Å | |
NBB | CAO | sing | 1.47Å | 1.51Å | |
NBB | CAN | sing | 1.47Å | 1.52Å | |
CAO | CAM | sing | 1.53Å | 1.54Å | |
CAN | CAL | sing | 1.53Å | 1.61Å | |
CAM | NBA | sing | 1.47Å | 1.45Å | |
CAL | NBA | sing | 1.47Å | 1.48Å | |
NBA | CAP | sing | 1.47Å | 1.50Å | |
CAP | CAV | sing | 1.51Å | 1.48Å | |
CAK | CAV | doub | 1.36Å | 1.42Å | |
CAK | CAX | sing | 1.41Å | 1.40Å | |
CAV | CAY | sing | 1.46Å | 1.42Å | |
OAB | CAX | doub | 1.22Å | 1.23Å | |
CAX | OAR | sing | 1.34Å | 1.36Å | |
CAY | CAJ | doub | 1.40Å | 1.41Å | Aromatic |
CAY | CAZ | sing | 1.41Å | 1.42Å | Aromatic |
CAJ | CAI | sing | 1.37Å | 1.40Å | Aromatic |
OAR | CAZ | sing | 1.35Å | 1.38Å | |
CAZ | CAW | doub | 1.39Å | 1.39Å | Aromatic |
CAI | CAT | doub | 1.39Å | 1.38Å | Aromatic |
CAW | CAT | sing | 1.39Å | 1.41Å | Aromatic |
CAW | OAD | sing | 1.36Å | 1.36Å | |
CAT | OAC | sing | 1.36Å | 1.36Å | |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAF | H4 | sing | 1.08Å | 1.08Å | |
CAH | H5 | sing | 1.08Å | 1.08Å | |
CAE | H6 | sing | 1.08Å | 1.08Å | |
CAG | H7 | sing | 1.08Å | 1.08Å | |
CAO | H8 | sing | 1.09Å | 1.10Å | |
CAO | H9 | sing | 1.09Å | 1.10Å | |
CAM | H10 | sing | 1.09Å | 1.10Å | |
CAM | H11 | sing | 1.09Å | 1.10Å | |
CAN | H12 | sing | 1.09Å | 1.10Å | |
CAN | H13 | sing | 1.09Å | 1.10Å | |
CAL | H14 | sing | 1.09Å | 1.10Å | |
CAL | H15 | sing | 1.09Å | 1.10Å | |
CAP | H17 | sing | 1.09Å | 1.10Å | |
CAP | H18 | sing | 1.09Å | 1.10Å | |
CAK | H19 | sing | 1.08Å | 1.08Å | |
CAJ | H20 | sing | 1.08Å | 1.08Å | |
CAI | H21 | sing | 1.08Å | 1.08Å | |
OAC | H22 | sing | 0.97Å | 0.95Å | |
OAD | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | OAQ | CAS | 116.4° | 117.0° |
OAQ | CAA | H1 | 109.5° | 109.5° |
OAQ | CAA | H2 | 109.5° | 109.5° |
OAQ | CAA | H3 | 109.5° | 109.4° |
OAQ | CAS | CAF | 121.9° | 120.0° |
OAQ | CAS | CAE | 119.1° | 120.0° |
CAS | CAF | CAH | 120.3° | 120.0° |
CAF | CAS | CAE | 118.9° | 120.0° |
CAS | CAF | H4 | 119.8° | 120.0° |
CAF | CAH | CAU | 121.3° | 120.0° |
CAH | CAF | H4 | 119.8° | 120.0° |
CAF | CAH | H5 | 119.3° | 120.0° |
CAS | CAE | CAG | 120.7° | 120.0° |
CAS | CAE | H6 | 119.6° | 120.0° |
CAH | CAU | CAG | 116.9° | 120.0° |
CAH | CAU | NBB | 123.6° | 120.0° |
CAU | CAH | H5 | 119.4° | 120.0° |
CAE | CAG | CAU | 121.8° | 119.9° |
CAG | CAE | H6 | 119.6° | 120.0° |
CAE | CAG | H7 | 119.1° | 120.0° |
CAG | CAU | NBB | 119.5° | 120.0° |
CAU | CAG | H7 | 119.1° | 120.1° |
CAU | NBB | CAO | 118.7° | 111.0° |
CAU | NBB | CAN | 124.0° | 111.0° |
CAO | NBB | CAN | 117.3° | 110.9° |
NBB | CAO | CAM | 111.1° | 109.4° |
NBB | CAO | H8 | 109.1° | 109.5° |
NBB | CAO | H9 | 109.1° | 109.4° |
NBB | CAN | CAL | 112.0° | 109.3° |
NBB | CAN | H12 | 108.9° | 109.5° |
NBB | CAN | H13 | 108.8° | 109.5° |
CAO | CAM | NBA | 102.0° | 109.3° |
CAM | CAO | H8 | 109.1° | 109.5° |
CAM | CAO | H9 | 109.0° | 109.5° |
CAO | CAM | H10 | 111.3° | 109.5° |
CAO | CAM | H11 | 111.3° | 109.5° |
CAN | CAL | NBA | 113.9° | 109.4° |
CAL | CAN | H12 | 108.9° | 109.5° |
CAL | CAN | H13 | 108.9° | 109.4° |
CAN | CAL | H14 | 108.4° | 109.5° |
CAN | CAL | H15 | 108.4° | 109.5° |
CAM | NBA | CAL | 115.1° | 110.9° |
CAM | NBA | CAP | 106.9° | 111.0° |
NBA | CAM | H10 | 111.3° | 109.5° |
NBA | CAM | H11 | 111.3° | 109.5° |
CAL | NBA | CAP | 109.2° | 111.0° |
NBA | CAL | H14 | 108.4° | 109.5° |
NBA | CAL | H15 | 108.4° | 109.5° |
NBA | CAP | CAV | 115.9° | 109.5° |
NBA | CAP | H17 | 107.8° | 109.5° |
NBA | CAP | H18 | 107.8° | 109.5° |
CAP | CAV | CAK | 124.6° | 120.9° |
CAP | CAV | CAY | 121.7° | 120.9° |
CAV | CAP | H17 | 107.9° | 109.5° |
CAV | CAP | H18 | 107.8° | 109.5° |
CAV | CAK | CAX | 124.9° | 119.8° |
CAK | CAV | CAY | 113.6° | 118.2° |
CAV | CAK | H19 | 117.5° | 120.1° |
CAK | CAX | OAB | 117.4° | 119.1° |
CAK | CAX | OAR | 119.9° | 121.7° |
CAX | CAK | H19 | 117.6° | 120.1° |
CAV | CAY | CAJ | 122.8° | 121.0° |
CAV | CAY | CAZ | 120.7° | 119.0° |
OAB | CAX | OAR | 122.7° | 119.1° |
CAX | OAR | CAZ | 118.2° | 121.4° |
CAJ | CAY | CAZ | 116.5° | 120.0° |
CAY | CAJ | CAI | 123.1° | 119.9° |
CAY | CAJ | H20 | 118.4° | 120.0° |
CAY | CAZ | OAR | 122.6° | 119.9° |
CAY | CAZ | CAW | 120.4° | 119.4° |
CAJ | CAI | CAT | 119.3° | 120.5° |
CAI | CAJ | H20 | 118.5° | 120.1° |
CAJ | CAI | H21 | 120.3° | 119.7° |
OAR | CAZ | CAW | 117.0° | 120.8° |
CAZ | CAW | CAT | 121.6° | 119.7° |
CAZ | CAW | OAD | 116.3° | 120.1° |
CAI | CAT | CAW | 119.2° | 120.5° |
CAI | CAT | OAC | 120.4° | 119.8° |
CAT | CAI | H21 | 120.4° | 119.8° |
CAT | CAW | OAD | 122.1° | 120.2° |
CAW | CAT | OAC | 120.5° | 119.7° |
CAW | OAD | H23 | 109.5° | 114.0° |
CAT | OAC | H22 | 109.5° | 113.9° |
H1 | CAA | H2 | 109.4° | 109.5° |
H1 | CAA | H3 | 109.5° | 109.5° |
H2 | CAA | H3 | 109.5° | 109.5° |
H8 | CAO | H9 | 109.4° | 109.5° |
H10 | CAM | H11 | 109.5° | 109.5° |
H12 | CAN | H13 | 109.4° | 109.5° |
H14 | CAL | H15 | 109.4° | 109.5° |
H17 | CAP | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | OAQ | CAS | CAF | 119.6° | 0.3° |
CAA | OAQ | CAS | CAE | 60.7° | 180.0° |
OAQ | CAA | H1 | H2 | 120.0° | 120.0° |
OAQ | CAA | H1 | H3 | 120.0° | 119.9° |
OAQ | CAA | H2 | H3 | 120.0° | 120.0° |
OAQ | CAS | CAF | CAE | 179.7° | 179.7° |
OAQ | CAS | CAF | CAH | 180.0° | 180.0° |
OAQ | CAS | CAE | CAG | 179.8° | 180.0° |
CAS | OAQ | CAA | H1 | 180.0° | 180.0° |
CAS | OAQ | CAA | H2 | 60.0° | 60.0° |
CAS | OAQ | CAA | H3 | 60.0° | 60.0° |
OAQ | CAS | CAF | H4 | 0.0° | 0.0° |
OAQ | CAS | CAE | H6 | 0.2° | 0.0° |
CAS | CAF | CAH | H4 | 180.0° | 179.9° |
CAS | CAF | CAH | CAU | 0.4° | 0.1° |
CAF | CAS | CAE | CAG | 0.5° | 0.3° |
CAS | CAF | CAH | H5 | 179.6° | 179.9° |
CAF | CAS | CAE | H6 | 179.5° | 179.7° |
CAH | CAF | CAS | CAE | 0.3° | 0.3° |
CAF | CAH | CAU | H5 | 180.0° | 180.0° |
CAF | CAH | CAU | CAG | 0.7° | 0.2° |
CAF | CAH | CAU | NBB | 178.6° | 180.0° |
CAS | CAE | CAG | H6 | 180.0° | 179.9° |
CAS | CAE | CAG | CAU | 0.8° | 0.0° |
CAE | CAS | CAF | H4 | 179.7° | 179.7° |
CAS | CAE | CAG | H7 | 179.2° | 180.0° |
CAH | CAU | CAG | CAE | 0.9° | 0.3° |
CAH | CAU | CAG | NBB | 178.0° | 179.8° |
CAH | CAU | NBB | CAO | 38.6° | 180.0° |
CAH | CAU | NBB | CAN | 143.9° | 56.2° |
CAU | CAH | CAF | H4 | 179.6° | 180.0° |
CAH | CAU | CAG | H7 | 179.1° | 179.7° |
CAE | CAG | CAU | H7 | 180.0° | 180.0° |
CAE | CAG | CAU | NBB | 178.8° | 180.0° |
CAG | CAU | NBB | CAO | 139.2° | 0.2° |
CAG | CAU | NBB | CAN | 38.3° | 123.6° |
CAG | CAU | CAH | H5 | 179.3° | 179.8° |
CAU | CAG | CAE | H6 | 179.2° | 180.0° |
CAU | NBB | CAO | CAN | 177.6° | 123.9° |
CAU | NBB | CAO | CAM | 162.9° | 176.8° |
CAU | NBB | CAN | CAL | 149.9° | 176.8° |
NBB | CAU | CAH | H5 | 1.4° | 0.0° |
NBB | CAU | CAG | H7 | 1.2° | 0.1° |
CAU | NBB | CAO | H8 | 76.8° | 63.2° |
CAU | NBB | CAO | H9 | 42.7° | 56.8° |
CAU | NBB | CAN | H12 | 89.7° | 56.8° |
CAU | NBB | CAN | H13 | 29.6° | 63.3° |
NBB | CAO | CAM | H8 | 120.3° | 120.0° |
NBB | CAO | CAM | H9 | 120.3° | 119.9° |
CAO | NBB | CAN | CAL | 27.6° | 59.3° |
NBB | CAO | CAM | NBA | 67.1° | 58.4° |
NBB | CAO | H8 | H9 | 119.3° | 120.0° |
NBB | CAO | CAM | H10 | 174.1° | 178.4° |
NBB | CAO | CAM | H11 | 51.6° | 61.5° |
CAO | NBB | CAN | H12 | 92.8° | 179.3° |
CAO | NBB | CAN | H13 | 148.0° | 60.6° |
CAN | NBB | CAO | CAM | 19.4° | 59.4° |
NBB | CAN | CAL | H12 | 120.4° | 120.0° |
NBB | CAN | CAL | H13 | 120.4° | 119.9° |
NBB | CAN | CAL | NBA | 27.8° | 58.4° |
CAN | NBB | CAO | H8 | 100.8° | 60.7° |
CAN | NBB | CAO | H9 | 139.7° | 179.3° |
NBB | CAN | H12 | H13 | 118.8° | 120.1° |
NBB | CAN | CAL | H14 | 148.4° | 61.6° |
NBB | CAN | CAL | H15 | 92.9° | 178.4° |
CAO | CAM | NBA | H10 | 118.8° | 120.0° |
CAO | CAM | NBA | H11 | 118.8° | 120.0° |
CAO | CAM | NBA | CAL | 69.1° | 59.3° |
CAO | CAM | NBA | CAP | 169.3° | 176.8° |
CAM | CAO | H8 | H9 | 119.2° | 120.0° |
CAO | CAM | H10 | H11 | 123.5° | 120.1° |
CAN | CAL | NBA | CAM | 22.2° | 59.3° |
CAN | CAL | NBA | H14 | 120.7° | 120.0° |
CAN | CAL | NBA | H15 | 120.7° | 120.0° |
CAN | CAL | NBA | CAP | 142.5° | 176.8° |
CAL | CAN | H12 | H13 | 118.9° | 120.0° |
CAN | CAL | H14 | H15 | 118.0° | 120.0° |
CAM | NBA | CAL | CAP | 120.3° | 123.8° |
CAM | NBA | CAP | CAV | 100.5° | 170.0° |
NBA | CAM | CAO | H8 | 53.1° | 61.6° |
NBA | CAM | CAO | H9 | 172.6° | 178.3° |
NBA | CAM | H10 | H11 | 123.5° | 120.0° |
CAM | NBA | CAL | H14 | 98.5° | 60.7° |
CAM | NBA | CAL | H15 | 142.8° | 179.3° |
CAM | NBA | CAP | H17 | 20.4° | 50.0° |
CAM | NBA | CAP | H18 | 138.5° | 70.0° |
CAL | NBA | CAP | CAV | 134.3° | 66.2° |
CAL | NBA | CAM | H10 | 172.1° | 179.3° |
CAL | NBA | CAM | H11 | 49.6° | 60.6° |
NBA | CAL | CAN | H12 | 92.6° | 178.4° |
NBA | CAL | CAN | H13 | 148.1° | 61.6° |
NBA | CAL | H14 | H15 | 118.0° | 120.1° |
CAL | NBA | CAP | H17 | 104.8° | 173.8° |
CAL | NBA | CAP | H18 | 13.4° | 53.8° |
NBA | CAP | CAV | H17 | 120.9° | 120.0° |
NBA | CAP | CAV | H18 | 120.9° | 120.0° |
NBA | CAP | CAV | CAK | 2.7° | 95.3° |
NBA | CAP | CAV | CAY | 177.5° | 85.0° |
CAP | NBA | CAM | H10 | 50.5° | 56.8° |
CAP | NBA | CAM | H11 | 71.9° | 63.2° |
CAP | NBA | CAL | H14 | 21.8° | 63.2° |
CAP | NBA | CAL | H15 | 96.9° | 56.9° |
NBA | CAP | H17 | H18 | 117.1° | 120.0° |
CAP | CAV | CAK | CAY | 175.2° | 179.7° |
CAP | CAV | CAK | CAX | 179.2° | 180.0° |
CAP | CAV | CAY | CAJ | 0.2° | 0.0° |
CAP | CAV | CAY | CAZ | 177.5° | 179.7° |
CAV | CAP | H17 | H18 | 117.1° | 120.0° |
CAP | CAV | CAK | H19 | 0.8° | 0.1° |
CAV | CAK | CAX | H19 | 180.0° | 179.9° |
CAV | CAK | CAX | OAB | 178.6° | 180.0° |
CAV | CAK | CAX | OAR | 2.0° | 0.0° |
CAK | CAV | CAY | CAJ | 175.6° | 179.7° |
CAK | CAV | CAY | CAZ | 2.1° | 0.6° |
CAK | CAV | CAP | H17 | 118.3° | 24.7° |
CAK | CAV | CAP | H18 | 123.6° | 144.7° |
CAX | CAK | CAV | CAY | 4.0° | 0.3° |
CAK | CAX | OAB | OAR | 179.4° | 180.0° |
CAK | CAX | OAR | CAZ | 2.0° | 0.0° |
CAV | CAY | CAJ | CAZ | 177.8° | 179.7° |
CAV | CAY | CAJ | CAI | 178.7° | 180.0° |
CAV | CAY | CAZ | OAR | 1.5° | 0.5° |
CAV | CAY | CAZ | CAW | 178.5° | 179.7° |
CAY | CAV | CAP | H17 | 56.6° | 155.0° |
CAY | CAV | CAP | H18 | 61.5° | 35.0° |
CAY | CAV | CAK | H19 | 176.1° | 179.8° |
CAV | CAY | CAJ | H20 | 1.3° | 0.0° |
OAB | CAX | OAR | CAZ | 177.4° | 180.0° |
OAB | CAX | CAK | H19 | 1.4° | 0.1° |
CAX | OAR | CAZ | CAY | 3.7° | 0.3° |
CAX | OAR | CAZ | CAW | 176.3° | 180.0° |
OAR | CAX | CAK | H19 | 178.0° | 179.9° |
CAY | CAJ | CAI | H20 | 180.0° | 180.0° |
CAJ | CAY | CAZ | OAR | 179.4° | 179.7° |
CAJ | CAY | CAZ | CAW | 0.6° | 0.0° |
CAY | CAJ | CAI | CAT | 0.6° | 0.0° |
CAY | CAJ | CAI | H21 | 179.4° | 180.0° |
CAZ | CAY | CAJ | CAI | 0.8° | 0.2° |
CAY | CAZ | OAR | CAW | 180.0° | 179.8° |
CAY | CAZ | CAW | CAT | 0.1° | 0.6° |
CAY | CAZ | CAW | OAD | 179.6° | 179.7° |
CAZ | CAY | CAJ | H20 | 179.1° | 179.7° |
CAJ | CAI | CAT | H21 | 180.0° | 180.0° |
CAJ | CAI | CAT | CAW | 0.1° | 0.6° |
CAJ | CAI | CAT | OAC | 179.7° | 180.0° |
OAR | CAZ | CAW | CAT | 179.9° | 179.2° |
OAR | CAZ | CAW | OAD | 0.4° | 0.0° |
CAZ | CAW | CAT | CAI | 0.2° | 0.8° |
CAZ | CAW | CAT | OAD | 179.7° | 179.2° |
CAZ | CAW | CAT | OAC | 180.0° | 179.7° |
CAZ | CAW | OAD | H23 | 180.0° | 90.0° |
CAI | CAT | CAW | OAC | 179.8° | 179.5° |
CAI | CAT | CAW | OAD | 179.9° | 180.0° |
CAT | CAI | CAJ | H20 | 179.4° | 180.0° |
CAI | CAT | OAC | H22 | 180.0° | 90.0° |
CAW | CAT | CAI | H21 | 179.9° | 179.4° |
CAW | CAT | OAC | H22 | 0.2° | 89.5° |
CAT | CAW | OAD | H23 | 0.3° | 89.1° |
OAD | CAW | CAT | OAC | 0.3° | 0.5° |
OAC | CAT | CAI | H21 | 0.3° | 0.0° |
H1 | CAA | H2 | H3 | 120.0° | 120.0° |
H4 | CAF | CAH | H5 | 0.4° | 0.0° |
H6 | CAE | CAG | H7 | 0.8° | 0.0° |
H8 | CAO | CAM | H10 | 65.6° | 58.3° |
H8 | CAO | CAM | H11 | 171.9° | 178.4° |
H9 | CAO | CAM | H10 | 53.8° | 61.7° |
H9 | CAO | CAM | H11 | 68.6° | 58.4° |
H12 | CAN | CAL | H14 | 28.0° | 58.4° |
H12 | CAN | CAL | H15 | 146.7° | 61.6° |
H13 | CAN | CAL | H14 | 91.2° | 178.4° |
H13 | CAN | CAL | H15 | 27.5° | 58.4° |
H20 | CAJ | CAI | H21 | 0.6° | 0.0° |