1TE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAW | CAJ | sing | 1.43Å | 1.41Å | |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | CAD | sing | 1.53Å | 1.34Å | |
| OAV | CAL | doub | 1.21Å | 1.14Å | |
| CAD | CAE | sing | 1.50Å | 1.62Å | |
| CAD | CAF | sing | 1.52Å | 1.34Å | |
| CAE | OAT | doub | 1.21Å | 1.23Å | |
| CAE | NAA | sing | 1.34Å | 1.32Å | |
| CAF | NAA | sing | 1.46Å | 1.65Å | |
| CAF | CAI | sing | 1.54Å | 1.33Å | |
| NAA | CAG | sing | 1.48Å | 1.41Å | |
| CAL | OAU | sing | 1.34Å | 1.15Å | |
| CAL | CAG | sing | 1.51Å | 1.44Å | |
| CAI | CAH | sing | 1.55Å | 1.53Å | |
| CAI | CAS | sing | 1.53Å | 1.49Å | |
| CAH | CAG | sing | 1.55Å | 1.38Å | |
| CAH | SAX | sing | 1.81Å | 1.76Å | |
| NAC | CAR | sing | 1.32Å | 1.32Å | Aromatic |
| NAC | CAP | doub | 1.30Å | 1.33Å | Aromatic |
| CAN | NAB | sing | 1.47Å | 1.48Å | |
| CAN | CAM | sing | 1.54Å | 1.50Å | |
| CAR | CAQ | doub | 1.33Å | 1.34Å | Aromatic |
| SAX | CAM | sing | 1.81Å | 1.77Å | |
| CAP | NAB | sing | 1.39Å | 1.33Å | |
| CAP | SAY | sing | 1.71Å | 1.62Å | Aromatic |
| NAB | CAO | sing | 1.48Å | 1.43Å | |
| CAM | CAO | sing | 1.54Å | 1.50Å | |
| CAQ | SAY | sing | 1.76Å | 1.67Å | Aromatic |
| OAU | H1 | sing | 0.97Å | 0.95Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAD | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| OAW | H8 | sing | 0.97Å | 0.95Å | |
| CAF | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAS | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.09Å | 1.10Å | |
| CAO | H18 | sing | 1.09Å | 1.10Å | |
| CAO | H19 | sing | 1.09Å | 1.10Å | |
| CAR | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAW | CAJ | CAK | 101.7° | 109.5° |
| OAW | CAJ | CAD | 110.2° | 109.5° |
| OAW | CAJ | H4 | 109.4° | 109.5° |
| CAJ | OAW | H8 | 109.5° | 114.1° |
| CAK | CAJ | CAD | 117.1° | 109.4° |
| CAK | CAJ | H4 | 107.6° | 109.5° |
| CAJ | CAK | H5 | 109.5° | 109.5° |
| CAJ | CAK | H6 | 109.5° | 109.5° |
| CAJ | CAK | H7 | 109.5° | 109.5° |
| CAJ | CAD | CAE | 121.2° | 114.0° |
| CAJ | CAD | CAF | 138.6° | 114.0° |
| CAJ | CAD | H3 | 100.8° | 113.3° |
| CAD | CAJ | H4 | 110.4° | 109.5° |
| OAV | CAL | OAU | 122.6° | 120.0° |
| OAV | CAL | CAG | 120.7° | 120.0° |
| CAE | CAD | CAF | 89.4° | 84.8° |
| CAD | CAE | OAT | 145.1° | 133.1° |
| CAD | CAE | NAA | 92.0° | 93.7° |
| CAE | CAD | H3 | 99.0° | 114.0° |
| CAD | CAF | NAA | 89.8° | 88.0° |
| CAD | CAF | CAI | 163.6° | 114.6° |
| CAF | CAD | H3 | 100.9° | 114.0° |
| CAD | CAF | H9 | 97.1° | 114.6° |
| OAT | CAE | NAA | 120.3° | 133.2° |
| CAE | NAA | CAF | 88.6° | 93.1° |
| CAE | NAA | CAG | 158.6° | 118.8° |
| NAA | CAF | CAI | 97.0° | 107.4° |
| CAF | NAA | CAG | 109.9° | 108.8° |
| NAA | CAF | H9 | 95.8° | 115.0° |
| CAF | CAI | CAH | 114.4° | 102.7° |
| CAF | CAI | CAS | 99.1° | 110.8° |
| CAI | CAF | H9 | 97.1° | 114.3° |
| CAF | CAI | H10 | 114.3° | 110.8° |
| NAA | CAG | CAL | 111.9° | 110.3° |
| NAA | CAG | CAH | 106.1° | 105.1° |
| NAA | CAG | H2 | 109.7° | 110.3° |
| OAU | CAL | CAG | 116.5° | 120.1° |
| CAL | OAU | H1 | 109.5° | 117.0° |
| CAL | CAG | CAH | 109.8° | 110.3° |
| CAL | CAG | H2 | 109.2° | 110.2° |
| CAH | CAI | CAS | 105.6° | 110.7° |
| CAI | CAH | CAG | 104.1° | 101.6° |
| CAI | CAH | SAX | 123.1° | 111.0° |
| CAH | CAI | H10 | 111.0° | 110.8° |
| CAI | CAH | H14 | 109.5° | 111.1° |
| CAS | CAI | H10 | 111.5° | 110.8° |
| CAI | CAS | H11 | 109.5° | 109.5° |
| CAI | CAS | H12 | 109.5° | 109.5° |
| CAI | CAS | H13 | 109.4° | 109.5° |
| CAG | CAH | SAX | 101.2° | 111.1° |
| CAH | CAG | H2 | 110.1° | 110.4° |
| CAG | CAH | H14 | 111.7° | 110.9° |
| CAH | SAX | CAM | 97.5° | 103.0° |
| SAX | CAH | H14 | 106.8° | 110.9° |
| CAR | NAC | CAP | 113.7° | 116.9° |
| NAC | CAR | CAQ | 114.5° | 114.6° |
| NAC | CAR | H20 | 122.7° | 122.7° |
| NAC | CAP | NAB | 125.8° | 125.0° |
| NAC | CAP | SAY | 110.0° | 110.1° |
| NAB | CAN | CAM | 87.8° | 87.9° |
| CAN | NAB | CAP | 135.3° | 111.0° |
| CAN | NAB | CAO | 93.0° | 87.8° |
| NAB | CAN | H16 | 114.6° | 113.5° |
| NAB | CAN | H17 | 114.6° | 113.5° |
| CAN | CAM | SAX | 107.4° | 114.2° |
| CAN | CAM | CAO | 89.3° | 83.6° |
| CAN | CAM | H15 | 116.5° | 114.3° |
| CAM | CAN | H16 | 114.6° | 113.4° |
| CAM | CAN | H17 | 114.6° | 113.5° |
| CAR | CAQ | SAY | 107.2° | 108.1° |
| CAQ | CAR | H20 | 122.8° | 122.7° |
| CAR | CAQ | H21 | 126.4° | 126.0° |
| SAX | CAM | CAO | 112.7° | 114.2° |
| SAX | CAM | H15 | 112.2° | 113.3° |
| NAB | CAP | SAY | 124.2° | 124.9° |
| CAP | NAB | CAO | 131.5° | 111.0° |
| CAP | SAY | CAQ | 94.5° | 90.4° |
| NAB | CAO | CAM | 89.6° | 87.9° |
| NAB | CAO | H18 | 114.2° | 113.4° |
| NAB | CAO | H19 | 114.2° | 113.5° |
| CAO | CAM | H15 | 116.5° | 114.1° |
| CAM | CAO | H18 | 114.2° | 113.5° |
| CAM | CAO | H19 | 114.2° | 113.5° |
| SAY | CAQ | H21 | 126.4° | 125.9° |
| H5 | CAK | H6 | 109.4° | 109.5° |
| H5 | CAK | H7 | 109.5° | 109.4° |
| H6 | CAK | H7 | 109.5° | 109.5° |
| H11 | CAS | H12 | 109.5° | 109.5° |
| H11 | CAS | H13 | 109.5° | 109.4° |
| H12 | CAS | H13 | 109.4° | 109.5° |
| H16 | CAN | H17 | 109.5° | 112.8° |
| H18 | CAO | H19 | 109.5° | 112.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAW | CAJ | CAK | CAD | 120.1° | 119.9° |
| OAW | CAJ | CAK | H4 | 114.9° | 120.1° |
| OAW | CAJ | CAD | H4 | 120.9° | 120.1° |
| OAW | CAJ | CAD | CAE | 47.5° | 160.5° |
| OAW | CAJ | CAD | CAF | 84.5° | 65.4° |
| OAW | CAJ | CAD | H3 | 155.1° | 67.0° |
| OAW | CAJ | CAK | H5 | 180.0° | 60.0° |
| OAW | CAJ | CAK | H6 | 60.0° | 60.0° |
| OAW | CAJ | CAK | H7 | 60.0° | 179.9° |
| CAK | CAJ | CAD | H4 | 123.6° | 120.0° |
| CAK | CAJ | CAD | CAE | 163.0° | 79.5° |
| CAK | CAJ | CAD | CAF | 31.0° | 174.7° |
| CAK | CAJ | CAD | H3 | 89.4° | 52.9° |
| CAJ | CAK | H5 | H6 | 120.0° | 120.0° |
| CAJ | CAK | H5 | H7 | 120.0° | 120.0° |
| CAJ | CAK | H6 | H7 | 120.0° | 120.0° |
| CAK | CAJ | OAW | H8 | 180.0° | 60.0° |
| CAJ | CAD | CAE | CAF | 150.5° | 113.9° |
| CAJ | CAD | CAE | H3 | 108.6° | 132.1° |
| CAJ | CAD | CAF | H3 | 120.4° | 132.1° |
| CAJ | CAD | CAE | OAT | 47.0° | 61.3° |
| CAJ | CAD | CAE | NAA | 154.4° | 118.8° |
| CAJ | CAD | CAF | NAA | 143.6° | 118.4° |
| CAJ | CAD | CAF | CAI | 102.0° | 133.3° |
| CAD | CAJ | CAK | H5 | 59.9° | 60.0° |
| CAD | CAJ | CAK | H6 | 60.1° | 180.0° |
| CAD | CAJ | CAK | H7 | 179.9° | 60.0° |
| CAD | CAJ | OAW | H8 | 55.2° | 59.9° |
| CAJ | CAD | CAF | H9 | 47.8° | 1.7° |
| OAV | CAL | CAG | NAA | 0.4° | 26.3° |
| OAV | CAL | OAU | CAG | 175.2° | 180.0° |
| OAV | CAL | CAG | CAH | 117.9° | 89.5° |
| OAV | CAL | OAU | H1 | 0.0° | 0.0° |
| OAV | CAL | CAG | H2 | 121.2° | 148.4° |
| CAE | CAD | CAF | H3 | 99.1° | 114.0° |
| CAD | CAE | OAT | NAA | 155.1° | 179.9° |
| CAE | CAD | CAF | NAA | 3.1° | 4.4° |
| CAE | CAD | CAF | CAI | 117.5° | 112.7° |
| CAD | CAE | NAA | CAG | 147.9° | 108.4° |
| CAE | CAD | CAJ | H4 | 73.5° | 40.5° |
| CAE | CAD | CAF | H9 | 92.7° | 112.2° |
| CAF | CAD | CAE | OAT | 162.5° | 175.2° |
| CAD | CAF | NAA | CAI | 165.0° | 115.2° |
| CAD | CAF | NAA | H9 | 97.1° | 116.4° |
| CAD | CAF | CAI | H9 | 149.8° | 135.2° |
| CAD | CAF | NAA | CAG | 165.4° | 116.9° |
| CAD | CAF | CAI | CAH | 131.2° | 120.1° |
| CAD | CAF | CAI | CAS | 19.4° | 1.8° |
| CAF | CAD | CAJ | H4 | 154.6° | 54.7° |
| CAD | CAF | CAI | H10 | 99.3° | 121.5° |
| OAT | CAE | NAA | CAF | 169.2° | 175.0° |
| OAT | CAE | NAA | CAG | 18.1° | 71.6° |
| OAT | CAE | CAD | H3 | 61.6° | 70.8° |
| CAE | NAA | CAF | CAG | 169.2° | 121.9° |
| CAE | NAA | CAF | CAI | 168.7° | 120.2° |
| CAE | NAA | CAG | CAL | 73.3° | 114.7° |
| CAE | NAA | CAG | CAH | 167.0° | 126.4° |
| CAE | NAA | CAG | H2 | 48.0° | 7.4° |
| NAA | CAE | CAD | H3 | 97.0° | 109.1° |
| CAE | NAA | CAF | H9 | 93.3° | 111.4° |
| NAA | CAF | CAI | H9 | 96.7° | 128.8° |
| CAF | NAA | CAG | CAL | 137.6° | 140.7° |
| NAA | CAF | CAI | CAH | 17.7° | 24.1° |
| NAA | CAF | CAI | CAS | 94.1° | 94.1° |
| CAF | NAA | CAG | CAH | 17.9° | 21.8° |
| CAF | NAA | CAG | H2 | 101.0° | 97.2° |
| NAA | CAF | CAD | H3 | 96.0° | 109.5° |
| NAA | CAF | CAI | H10 | 147.2° | 142.5° |
| CAI | CAF | NAA | CAG | 0.4° | 1.7° |
| CAF | CAI | CAH | CAS | 107.9° | 118.3° |
| CAF | CAI | CAH | H10 | 131.1° | 118.3° |
| CAF | CAI | CAS | H10 | 120.7° | 123.3° |
| CAF | CAI | CAH | CAG | 30.8° | 35.9° |
| CAF | CAI | CAH | SAX | 144.5° | 154.2° |
| CAI | CAF | CAD | H3 | 18.5° | 1.2° |
| CAF | CAI | CAS | H11 | 180.0° | 60.1° |
| CAF | CAI | CAS | H12 | 60.0° | 180.0° |
| CAF | CAI | CAS | H13 | 60.0° | 59.9° |
| CAF | CAI | CAH | H14 | 88.8° | 82.0° |
| NAA | CAG | CAL | OAU | 175.7° | 153.7° |
| NAA | CAG | CAL | CAH | 117.5° | 115.7° |
| NAA | CAG | CAL | H2 | 121.6° | 122.1° |
| NAA | CAG | CAH | CAI | 27.0° | 35.9° |
| NAA | CAG | CAH | H2 | 118.6° | 119.0° |
| NAA | CAG | CAH | SAX | 155.6° | 154.0° |
| CAG | NAA | CAF | H9 | 97.5° | 126.7° |
| NAA | CAG | CAH | H14 | 91.0° | 82.2° |
| OAU | CAL | CAG | CAH | 66.7° | 90.5° |
| OAU | CAL | CAG | H2 | 54.1° | 31.6° |
| CAL | CAG | CAH | CAI | 148.1° | 154.9° |
| CAL | CAG | CAH | H2 | 120.3° | 122.1° |
| CAL | CAG | CAH | SAX | 83.3° | 87.0° |
| CAG | CAL | OAU | H1 | 175.2° | 180.0° |
| CAL | CAG | CAH | H14 | 30.1° | 36.8° |
| CAH | CAI | CAS | H10 | 120.7° | 123.4° |
| CAI | CAH | CAG | SAX | 128.6° | 118.1° |
| CAI | CAH | CAG | H14 | 118.0° | 118.1° |
| CAI | CAH | SAX | H14 | 127.8° | 123.9° |
| CAI | CAH | SAX | CAM | 35.6° | 67.9° |
| CAI | CAH | CAG | H2 | 91.6° | 83.1° |
| CAH | CAI | CAF | H9 | 79.0° | 104.7° |
| CAH | CAI | CAS | H11 | 61.4° | 53.2° |
| CAH | CAI | CAS | H12 | 178.6° | 66.8° |
| CAH | CAI | CAS | H13 | 58.7° | 173.2° |
| CAS | CAI | CAH | CAG | 77.2° | 82.3° |
| CAS | CAI | CAH | SAX | 36.6° | 35.9° |
| CAS | CAI | CAF | H9 | 169.2° | 137.1° |
| CAI | CAS | H11 | H12 | 120.0° | 120.0° |
| CAI | CAS | H11 | H13 | 120.0° | 120.0° |
| CAI | CAS | H12 | H13 | 120.0° | 120.1° |
| CAS | CAI | CAH | H14 | 163.3° | 159.7° |
| CAG | CAH | SAX | H14 | 117.0° | 123.8° |
| CAG | CAH | SAX | CAM | 150.8° | 179.9° |
| CAG | CAH | CAI | H10 | 161.8° | 154.3° |
| CAH | SAX | CAM | CAN | 65.6° | 92.3° |
| CAH | SAX | CAM | CAO | 162.4° | 173.8° |
| SAX | CAH | CAG | H2 | 36.9° | 35.0° |
| SAX | CAH | CAI | H10 | 84.4° | 87.5° |
| CAH | SAX | CAM | H15 | 63.7° | 40.9° |
| NAC | CAR | CAQ | H20 | 180.0° | 179.8° |
| CAR | NAC | CAP | NAB | 179.7° | 179.9° |
| CAR | NAC | CAP | SAY | 0.2° | 0.2° |
| NAC | CAR | CAQ | SAY | 0.2° | 0.3° |
| NAC | CAR | CAQ | H21 | 179.8° | 179.9° |
| NAC | CAP | NAB | CAN | 13.0° | 0.3° |
| CAP | NAC | CAR | CAQ | 0.0° | 0.1° |
| NAC | CAP | NAB | SAY | 179.5° | 179.7° |
| NAC | CAP | NAB | CAO | 159.5° | 95.7° |
| NAC | CAP | SAY | CAQ | 0.3° | 0.3° |
| CAP | NAC | CAR | H20 | 180.0° | 179.9° |
| NAB | CAN | CAM | H16 | 116.1° | 114.8° |
| NAB | CAN | CAM | H17 | 116.1° | 114.8° |
| NAB | CAN | CAM | SAX | 109.6° | 87.6° |
| CAN | NAB | CAP | CAO | 172.5° | 96.0° |
| CAN | NAB | CAP | SAY | 167.6° | 180.0° |
| NAB | CAN | CAM | CAO | 4.0° | 26.1° |
| NAB | CAN | CAM | H15 | 123.5° | 139.7° |
| NAB | CAN | H16 | H17 | 130.3° | 130.9° |
| CAN | NAB | CAO | H18 | 120.7° | 87.8° |
| CAN | NAB | CAO | H19 | 112.2° | 141.8° |
| CAN | CAM | SAX | CAO | 96.7° | 93.9° |
| CAN | CAM | SAX | H15 | 129.3° | 133.2° |
| CAM | CAN | NAB | CAP | 178.6° | 138.7° |
| CAN | CAM | CAO | H15 | 119.5° | 113.8° |
| CAM | CAN | H16 | H17 | 130.3° | 130.8° |
| CAN | CAM | CAO | H18 | 120.6° | 88.7° |
| CAN | CAM | CAO | H19 | 112.3° | 140.9° |
| CAR | CAQ | SAY | CAP | 0.3° | 0.3° |
| CAR | CAQ | SAY | H21 | 180.0° | 179.8° |
| SAX | CAM | CAO | NAB | 104.5° | 87.7° |
| SAX | CAM | CAO | H15 | 131.9° | 132.5° |
| CAM | SAX | CAH | H14 | 92.2° | 56.0° |
| SAX | CAM | CAN | H16 | 134.2° | 27.1° |
| SAX | CAM | CAN | H17 | 6.5° | 157.6° |
| SAX | CAM | CAO | H18 | 12.0° | 157.6° |
| SAX | CAM | CAO | H19 | 139.1° | 27.2° |
| CAP | NAB | CAO | CAM | 178.9° | 138.7° |
| NAB | CAP | SAY | CAQ | 179.8° | 180.0° |
| CAP | NAB | CAN | H16 | 62.5° | 106.6° |
| CAP | NAB | CAN | H17 | 65.3° | 23.9° |
| CAP | NAB | CAO | H18 | 64.6° | 23.9° |
| CAP | NAB | CAO | H19 | 62.4° | 106.5° |
| SAY | CAP | NAB | CAO | 20.0° | 84.0° |
| CAP | SAY | CAQ | H21 | 179.7° | 179.9° |
| NAB | CAO | CAM | H18 | 116.5° | 114.7° |
| NAB | CAO | CAM | H19 | 116.4° | 114.8° |
| NAB | CAO | CAM | H15 | 123.7° | 139.8° |
| CAO | NAB | CAN | H16 | 111.9° | 141.7° |
| CAO | NAB | CAN | H17 | 120.3° | 87.8° |
| NAB | CAO | H18 | H19 | 129.4° | 130.8° |
| CAO | CAM | CAN | H16 | 112.1° | 140.8° |
| CAO | CAM | CAN | H17 | 120.2° | 88.8° |
| CAM | CAO | H18 | H19 | 129.5° | 130.8° |
| SAY | CAQ | CAR | H20 | 179.8° | 179.9° |
| H2 | CAG | CAH | H14 | 150.3° | 158.8° |
| H3 | CAD | CAJ | H4 | 34.1° | 172.9° |
| H3 | CAD | CAF | H9 | 168.2° | 133.8° |
| H4 | CAJ | CAK | H5 | 65.1° | 180.0° |
| H4 | CAJ | CAK | H6 | 174.9° | 60.0° |
| H4 | CAJ | CAK | H7 | 54.9° | 60.0° |
| H4 | CAJ | OAW | H8 | 66.4° | 179.9° |
| H5 | CAK | H6 | H7 | 120.0° | 120.0° |
| H9 | CAF | CAI | H10 | 50.5° | 13.7° |
| H10 | CAI | CAS | H11 | 59.3° | 176.6° |
| H10 | CAI | CAS | H12 | 60.7° | 56.6° |
| H10 | CAI | CAS | H13 | 179.3° | 63.4° |
| H10 | CAI | CAH | H14 | 42.2° | 36.3° |
| H11 | CAS | H12 | H13 | 120.0° | 120.0° |
| H15 | CAM | CAN | H16 | 7.4° | 105.6° |
| H15 | CAM | CAN | H17 | 120.3° | 24.8° |
| H15 | CAM | CAO | H18 | 119.9° | 25.1° |
| H15 | CAM | CAO | H19 | 7.2° | 105.3° |
| H20 | CAR | CAQ | H21 | 0.2° | 0.1° |
