UT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAO | sing | 1.53Å | 1.52Å | |
| CAO | OAQ | sing | 1.43Å | 1.42Å | |
| CAH | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| OAQ | CAV | sing | 1.36Å | 1.37Å | |
| CAG | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| CAV | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| OAD | CAR | doub | 1.21Å | 1.24Å | |
| CAT | CAR | sing | 1.47Å | 1.41Å | |
| CAT | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CAU | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | NAP | sing | 1.40Å | 1.37Å | |
| CAR | CAB | sing | 1.51Å | 1.54Å | |
| CAI | CAJ | doub | 1.37Å | 1.40Å | Aromatic |
| CAI | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| NAP | CAS | sing | 1.40Å | 1.36Å | |
| CAJ | CAW | sing | 1.40Å | 1.35Å | Aromatic |
| CAS | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAK | sing | 1.47Å | 1.34Å | Aromatic |
| CAW | CAX | doub | 1.41Å | 1.34Å | Aromatic |
| CAN | CAX | sing | 1.39Å | 1.34Å | Aromatic |
| CAK | CAL | doub | 1.34Å | 1.34Å | Aromatic |
| CAX | NAY | sing | 1.38Å | 1.35Å | Aromatic |
| CAL | NAY | sing | 1.37Å | 1.34Å | Aromatic |
| NAY | SAZ | sing | 1.66Å | 1.65Å | |
| CAC | SAZ | sing | 1.81Å | 1.78Å | |
| SAZ | OAE | doub | 1.42Å | 1.52Å | |
| SAZ | OAF | doub | 1.42Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| NAP | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAO | OAQ | 109.4° | 109.5° |
| CAO | CAA | H1 | 109.5° | 109.5° |
| CAO | CAA | H2 | 109.5° | 109.5° |
| CAO | CAA | H3 | 109.5° | 109.5° |
| CAA | CAO | H18 | 109.5° | 109.5° |
| CAA | CAO | H19 | 109.5° | 109.5° |
| CAO | OAQ | CAV | 114.6° | 117.0° |
| OAQ | CAO | H18 | 109.5° | 109.5° |
| OAQ | CAO | H19 | 109.5° | 109.5° |
| CAG | CAH | CAV | 120.6° | 120.2° |
| CAH | CAG | CAT | 120.3° | 120.0° |
| CAH | CAG | H10 | 119.9° | 120.0° |
| CAG | CAH | H11 | 119.7° | 119.9° |
| CAH | CAV | OAQ | 124.4° | 119.9° |
| CAH | CAV | CAU | 120.2° | 120.1° |
| CAV | CAH | H11 | 119.7° | 119.9° |
| OAQ | CAV | CAU | 115.4° | 119.9° |
| CAG | CAT | CAR | 118.0° | 120.0° |
| CAG | CAT | CAM | 118.3° | 119.8° |
| CAT | CAG | H10 | 119.9° | 120.0° |
| CAV | CAU | CAM | 118.5° | 120.0° |
| CAV | CAU | NAP | 119.0° | 120.0° |
| OAD | CAR | CAT | 122.3° | 120.0° |
| OAD | CAR | CAB | 119.7° | 120.0° |
| CAR | CAT | CAM | 123.7° | 120.1° |
| CAT | CAR | CAB | 117.7° | 120.1° |
| CAT | CAM | CAU | 122.1° | 119.8° |
| CAT | CAM | H16 | 118.9° | 120.1° |
| CAM | CAU | NAP | 122.4° | 120.0° |
| CAU | CAM | H16 | 118.9° | 120.1° |
| CAU | NAP | CAS | 123.3° | 120.0° |
| CAU | NAP | H20 | 118.4° | 120.0° |
| CAR | CAB | H4 | 109.5° | 109.5° |
| CAR | CAB | H5 | 109.5° | 109.5° |
| CAR | CAB | H6 | 109.5° | 109.5° |
| CAJ | CAI | CAS | 119.8° | 120.4° |
| CAI | CAJ | CAW | 119.9° | 119.8° |
| CAJ | CAI | H12 | 120.1° | 119.7° |
| CAI | CAJ | H13 | 120.0° | 120.1° |
| CAI | CAS | NAP | 123.3° | 119.7° |
| CAI | CAS | CAN | 116.9° | 120.5° |
| CAS | CAI | H12 | 120.1° | 119.8° |
| NAP | CAS | CAN | 119.8° | 119.8° |
| CAS | NAP | H20 | 118.3° | 120.0° |
| CAJ | CAW | CAK | 131.5° | 133.9° |
| CAJ | CAW | CAX | 120.7° | 120.1° |
| CAW | CAJ | H13 | 120.0° | 120.1° |
| CAS | CAN | CAX | 121.3° | 119.8° |
| CAS | CAN | H17 | 119.4° | 120.1° |
| CAK | CAW | CAX | 107.8° | 106.0° |
| CAW | CAK | CAL | 108.5° | 107.0° |
| CAW | CAK | H14 | 125.7° | 126.5° |
| CAW | CAX | CAN | 121.3° | 119.4° |
| CAW | CAX | NAY | 107.7° | 107.2° |
| CAN | CAX | NAY | 131.0° | 133.4° |
| CAX | CAN | H17 | 119.3° | 120.1° |
| CAK | CAL | NAY | 107.8° | 110.0° |
| CAL | CAK | H14 | 125.7° | 126.5° |
| CAK | CAL | H15 | 126.1° | 125.0° |
| CAX | NAY | CAL | 108.1° | 109.8° |
| CAX | NAY | SAZ | 126.6° | 125.1° |
| CAL | NAY | SAZ | 124.9° | 125.1° |
| NAY | CAL | H15 | 126.1° | 125.0° |
| NAY | SAZ | CAC | 105.2° | 104.5° |
| NAY | SAZ | OAE | 110.5° | 104.3° |
| NAY | SAZ | OAF | 110.4° | 104.3° |
| CAC | SAZ | OAE | 108.3° | 110.6° |
| CAC | SAZ | OAF | 109.4° | 110.5° |
| SAZ | CAC | H7 | 109.5° | 109.5° |
| SAZ | CAC | H8 | 109.5° | 109.5° |
| SAZ | CAC | H9 | 109.5° | 109.5° |
| OAE | SAZ | OAF | 112.8° | 121.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.4° | 109.4° |
| H4 | CAB | H6 | 109.4° | 109.4° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.4° | 109.5° |
| H7 | CAC | H9 | 109.5° | 109.4° |
| H8 | CAC | H9 | 109.5° | 109.5° |
| H18 | CAO | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAO | OAQ | H18 | 120.0° | 120.0° |
| CAA | CAO | OAQ | H19 | 120.0° | 120.0° |
| CAA | CAO | OAQ | CAV | 93.8° | 180.0° |
| CAO | CAA | H1 | H2 | 120.0° | 120.0° |
| CAO | CAA | H1 | H3 | 120.0° | 120.0° |
| CAO | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAO | H18 | H19 | 120.0° | 120.0° |
| CAO | OAQ | CAV | CAH | 4.6° | 0.0° |
| CAO | OAQ | CAV | CAU | 175.5° | 180.0° |
| OAQ | CAO | CAA | H1 | 180.0° | 180.0° |
| OAQ | CAO | CAA | H2 | 60.0° | 60.0° |
| OAQ | CAO | CAA | H3 | 60.0° | 60.0° |
| OAQ | CAO | H18 | H19 | 120.0° | 120.0° |
| CAG | CAH | CAV | H11 | 180.0° | 180.0° |
| CAG | CAH | CAV | OAQ | 179.5° | 180.0° |
| CAH | CAG | CAT | H10 | 180.0° | 179.7° |
| CAG | CAH | CAV | CAU | 0.4° | 0.0° |
| CAH | CAG | CAT | CAR | 179.3° | 179.7° |
| CAH | CAG | CAT | CAM | 0.3° | 0.3° |
| CAH | CAV | OAQ | CAU | 179.9° | 179.9° |
| CAV | CAH | CAG | CAT | 0.6° | 0.0° |
| CAH | CAV | CAU | CAM | 1.7° | 0.2° |
| CAH | CAV | CAU | NAP | 178.5° | 179.8° |
| CAV | CAH | CAG | H10 | 179.4° | 179.7° |
| OAQ | CAV | CAU | CAM | 178.2° | 179.8° |
| OAQ | CAV | CAU | NAP | 1.5° | 0.3° |
| OAQ | CAV | CAH | H11 | 0.5° | 0.0° |
| CAV | OAQ | CAO | H18 | 146.2° | 60.0° |
| CAV | OAQ | CAO | H19 | 26.2° | 60.0° |
| CAG | CAT | CAR | OAD | 1.3° | 174.4° |
| CAG | CAT | CAR | CAM | 178.9° | 180.0° |
| CAG | CAT | CAM | CAU | 1.0° | 0.5° |
| CAG | CAT | CAR | CAB | 175.0° | 5.5° |
| CAT | CAG | CAH | H11 | 179.4° | 180.0° |
| CAG | CAT | CAM | H16 | 179.0° | 180.0° |
| CAV | CAU | CAM | CAT | 2.1° | 0.4° |
| CAV | CAU | CAM | NAP | 176.6° | 180.0° |
| CAV | CAU | NAP | CAS | 78.0° | 172.3° |
| CAU | CAV | CAH | H11 | 179.6° | 179.9° |
| CAV | CAU | CAM | H16 | 178.0° | 180.0° |
| CAV | CAU | NAP | H20 | 102.0° | 7.8° |
| OAD | CAR | CAT | CAB | 173.7° | 179.9° |
| OAD | CAR | CAT | CAM | 177.6° | 5.6° |
| OAD | CAR | CAB | H4 | 0.0° | 175.0° |
| OAD | CAR | CAB | H5 | 120.0° | 65.0° |
| OAD | CAR | CAB | H6 | 120.0° | 55.0° |
| CAR | CAT | CAM | CAU | 177.8° | 179.5° |
| CAT | CAR | CAB | H4 | 173.8° | 5.0° |
| CAT | CAR | CAB | H5 | 53.8° | 115.0° |
| CAT | CAR | CAB | H6 | 66.2° | 125.0° |
| CAR | CAT | CAG | H10 | 0.8° | 0.0° |
| CAR | CAT | CAM | H16 | 2.2° | 0.0° |
| CAT | CAM | CAU | H16 | 180.0° | 179.5° |
| CAT | CAM | CAU | NAP | 178.7° | 179.5° |
| CAM | CAT | CAR | CAB | 3.9° | 174.4° |
| CAM | CAT | CAG | H10 | 179.7° | 180.0° |
| CAM | CAU | NAP | CAS | 105.4° | 7.7° |
| CAM | CAU | NAP | H20 | 74.6° | 172.2° |
| CAU | NAP | CAS | CAI | 17.9° | 41.2° |
| CAU | NAP | CAS | H20 | 180.0° | 179.9° |
| CAU | NAP | CAS | CAN | 163.0° | 138.8° |
| NAP | CAU | CAM | H16 | 1.3° | 0.0° |
| CAR | CAB | H4 | H5 | 120.0° | 120.0° |
| CAR | CAB | H4 | H6 | 120.0° | 120.1° |
| CAR | CAB | H5 | H6 | 120.0° | 120.1° |
| CAJ | CAI | CAS | H12 | 180.0° | 179.8° |
| CAJ | CAI | CAS | NAP | 179.8° | 180.0° |
| CAI | CAJ | CAW | H13 | 180.0° | 180.0° |
| CAJ | CAI | CAS | CAN | 0.7° | 0.0° |
| CAI | CAJ | CAW | CAK | 179.8° | 179.9° |
| CAI | CAJ | CAW | CAX | 0.1° | 0.0° |
| CAI | CAS | NAP | CAN | 179.1° | 180.0° |
| CAS | CAI | CAJ | CAW | 0.4° | 0.0° |
| CAI | CAS | CAN | CAX | 0.6° | 0.0° |
| CAS | CAI | CAJ | H13 | 179.6° | 180.0° |
| CAI | CAS | CAN | H17 | 179.4° | 179.9° |
| CAI | CAS | NAP | H20 | 162.1° | 138.9° |
| NAP | CAS | CAN | CAX | 179.8° | 180.0° |
| NAP | CAS | CAI | H12 | 0.2° | 0.2° |
| NAP | CAS | CAN | H17 | 0.2° | 0.1° |
| CAJ | CAW | CAK | CAX | 179.9° | 179.9° |
| CAJ | CAW | CAX | CAN | 0.2° | 0.0° |
| CAJ | CAW | CAK | CAL | 179.1° | 180.0° |
| CAJ | CAW | CAX | NAY | 179.0° | 180.0° |
| CAW | CAJ | CAI | H12 | 179.7° | 179.7° |
| CAJ | CAW | CAK | H14 | 0.9° | 0.1° |
| CAS | CAN | CAX | CAW | 0.2° | 0.0° |
| CAS | CAN | CAX | H17 | 180.0° | 179.9° |
| CAS | CAN | CAX | NAY | 178.3° | 180.0° |
| CAN | CAS | CAI | H12 | 179.3° | 179.7° |
| CAN | CAS | NAP | H20 | 17.0° | 41.1° |
| CAK | CAW | CAX | CAN | 179.7° | 179.9° |
| CAW | CAK | CAL | H14 | 180.0° | 179.9° |
| CAK | CAW | CAX | NAY | 0.9° | 0.0° |
| CAW | CAK | CAL | NAY | 2.5° | 0.0° |
| CAK | CAW | CAJ | H13 | 0.3° | 0.1° |
| CAW | CAK | CAL | H15 | 177.4° | 180.0° |
| CAW | CAX | CAN | NAY | 178.5° | 180.0° |
| CAX | CAW | CAK | CAL | 1.0° | 0.0° |
| CAW | CAX | NAY | CAL | 2.5° | 0.0° |
| CAW | CAX | NAY | SAZ | 175.5° | 180.0° |
| CAX | CAW | CAJ | H13 | 179.9° | 180.0° |
| CAX | CAW | CAK | H14 | 179.0° | 180.0° |
| CAW | CAX | CAN | H17 | 179.8° | 179.9° |
| CAN | CAX | NAY | CAL | 178.9° | 179.9° |
| CAN | CAX | NAY | SAZ | 5.9° | 0.0° |
| CAK | CAL | NAY | CAX | 3.1° | 0.0° |
| CAK | CAL | NAY | H15 | 180.0° | 179.9° |
| CAK | CAL | NAY | SAZ | 176.3° | 180.0° |
| CAX | NAY | CAL | SAZ | 173.2° | 179.9° |
| CAX | NAY | SAZ | CAC | 78.2° | 65.0° |
| CAX | NAY | SAZ | OAE | 38.5° | 178.9° |
| CAX | NAY | SAZ | OAF | 164.0° | 51.1° |
| CAX | NAY | CAL | H15 | 176.9° | 179.9° |
| NAY | CAX | CAN | H17 | 1.7° | 0.1° |
| CAL | NAY | SAZ | CAC | 93.8° | 115.0° |
| CAL | NAY | SAZ | OAE | 149.6° | 1.0° |
| CAL | NAY | SAZ | OAF | 24.1° | 128.9° |
| NAY | CAL | CAK | H14 | 177.5° | 179.9° |
| NAY | SAZ | CAC | OAE | 118.1° | 111.6° |
| NAY | SAZ | CAC | OAF | 118.6° | 111.6° |
| NAY | SAZ | OAE | OAF | 124.1° | 116.8° |
| NAY | SAZ | CAC | H7 | 180.0° | 60.0° |
| NAY | SAZ | CAC | H8 | 60.0° | 180.0° |
| NAY | SAZ | CAC | H9 | 60.0° | 60.0° |
| SAZ | NAY | CAL | H15 | 3.7° | 0.0° |
| CAC | SAZ | OAE | OAF | 121.2° | 131.5° |
| SAZ | CAC | H7 | H8 | 120.0° | 120.0° |
| SAZ | CAC | H7 | H9 | 120.0° | 119.9° |
| SAZ | CAC | H8 | H9 | 120.0° | 120.0° |
| OAE | SAZ | CAC | H7 | 61.9° | 171.6° |
| OAE | SAZ | CAC | H8 | 178.1° | 68.4° |
| OAE | SAZ | CAC | H9 | 58.1° | 51.7° |
| OAF | SAZ | CAC | H7 | 61.4° | 51.7° |
| OAF | SAZ | CAC | H8 | 58.6° | 68.4° |
| OAF | SAZ | CAC | H9 | 178.6° | 171.6° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAO | H18 | 60.0° | 60.0° |
| H1 | CAA | CAO | H19 | 60.0° | 60.0° |
| H2 | CAA | CAO | H18 | 60.0° | 60.0° |
| H2 | CAA | CAO | H19 | 180.0° | 180.0° |
| H3 | CAA | CAO | H18 | 180.0° | 180.0° |
| H3 | CAA | CAO | H19 | 60.0° | 60.0° |
| H4 | CAB | H5 | H6 | 119.9° | 119.9° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H10 | CAG | CAH | H11 | 0.6° | 0.3° |
| H12 | CAI | CAJ | H13 | 0.3° | 0.3° |
| H14 | CAK | CAL | H15 | 2.6° | 0.1° |
