QTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAQ | sing | 1.54Å | 1.54Å | |
| CAO | CAN | sing | 1.54Å | 1.48Å | |
| CAQ | NAW | sing | 1.49Å | 1.47Å | |
| CAN | CAP | sing | 1.54Å | 1.51Å | |
| NAW | CAP | sing | 1.49Å | 1.51Å | |
| NAW | CAV | sing | 1.39Å | 1.36Å | |
| CAJ | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | NAX | doub | 1.32Å | 1.42Å | Aromatic |
| CAK | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| NAX | CAM | sing | 1.32Å | 1.43Å | Aromatic |
| NAX | CAR | sing | 1.47Å | 1.49Å | |
| CAR | CAS | sing | 1.51Å | 1.23Å | |
| CAS | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAS | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAU | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAO | CAN | 103.6° | 105.1° |
| CAO | CAQ | NAW | 106.6° | 104.6° |
| CAQ | CAO | H5 | 110.9° | 110.3° |
| CAQ | CAO | H6 | 111.0° | 110.3° |
| CAO | CAQ | H7 | 110.2° | 110.4° |
| CAO | CAQ | H8 | 110.2° | 110.4° |
| CAO | CAN | CAP | 105.7° | 105.1° |
| CAO | CAN | H3 | 110.4° | 110.3° |
| CAO | CAN | H4 | 110.4° | 110.4° |
| CAN | CAO | H5 | 110.9° | 110.3° |
| CAN | CAO | H6 | 110.9° | 110.4° |
| CAQ | NAW | CAP | 102.5° | 104.1° |
| CAQ | NAW | CAV | 136.6° | 111.0° |
| NAW | CAQ | H7 | 110.2° | 110.4° |
| NAW | CAQ | H8 | 110.2° | 110.4° |
| CAN | CAP | NAW | 100.4° | 104.7° |
| CAN | CAP | H1 | 111.7° | 110.4° |
| CAN | CAP | H2 | 111.7° | 110.4° |
| CAP | CAN | H3 | 110.4° | 110.4° |
| CAP | CAN | H4 | 110.4° | 110.3° |
| CAP | NAW | CAV | 120.7° | 111.1° |
| NAW | CAP | H1 | 111.7° | 110.4° |
| NAW | CAP | H2 | 111.7° | 110.4° |
| NAW | CAV | CAJ | 122.3° | 120.8° |
| NAW | CAV | CAK | 119.6° | 120.9° |
| CAV | CAJ | CAL | 122.9° | 119.1° |
| CAJ | CAV | CAK | 118.0° | 118.2° |
| CAV | CAJ | H11 | 118.5° | 120.4° |
| CAJ | CAL | NAX | 119.1° | 120.9° |
| CAL | CAJ | H11 | 118.6° | 120.5° |
| CAJ | CAL | H12 | 120.4° | 119.6° |
| CAV | CAK | CAM | 120.5° | 119.1° |
| CAV | CAK | H9 | 119.7° | 120.5° |
| CAL | NAX | CAM | 118.1° | 121.9° |
| CAL | NAX | CAR | 123.0° | 119.1° |
| NAX | CAL | H12 | 120.5° | 119.6° |
| CAK | CAM | NAX | 121.4° | 120.8° |
| CAM | CAK | H9 | 119.8° | 120.4° |
| CAK | CAM | H10 | 119.3° | 119.6° |
| CAM | NAX | CAR | 119.0° | 119.0° |
| NAX | CAM | H10 | 119.3° | 119.6° |
| NAX | CAR | CAS | 118.7° | 109.5° |
| NAX | CAR | H13 | 107.1° | 109.5° |
| NAX | CAR | H14 | 107.1° | 109.4° |
| CAR | CAS | CAF | 131.3° | 120.0° |
| CAR | CAS | CAG | 109.5° | 120.0° |
| CAS | CAR | H13 | 107.1° | 109.5° |
| CAS | CAR | H14 | 107.1° | 109.4° |
| CAF | CAS | CAG | 118.5° | 120.0° |
| CAS | CAF | CAH | 121.4° | 120.0° |
| CAS | CAF | H17 | 119.3° | 119.9° |
| CAS | CAG | CAI | 119.8° | 120.0° |
| CAS | CAG | H15 | 120.1° | 120.0° |
| CAF | CAH | CAU | 119.8° | 120.0° |
| CAH | CAF | H17 | 119.3° | 120.1° |
| CAF | CAH | H18 | 120.1° | 120.0° |
| CAG | CAI | CAU | 121.4° | 120.0° |
| CAI | CAG | H15 | 120.1° | 120.0° |
| CAG | CAI | H16 | 119.3° | 120.0° |
| CAH | CAU | CAI | 119.1° | 120.0° |
| CAU | CAH | H18 | 120.1° | 120.0° |
| CAH | CAU | H19 | 120.4° | 120.0° |
| CAU | CAI | H16 | 119.3° | 120.0° |
| CAI | CAU | H19 | 120.5° | 120.0° |
| H1 | CAP | H2 | 109.5° | 110.4° |
| H3 | CAN | H4 | 109.4° | 110.2° |
| H5 | CAO | H6 | 109.4° | 110.4° |
| H7 | CAQ | H8 | 109.5° | 110.5° |
| H13 | CAR | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAO | CAN | H5 | 119.1° | 118.8° |
| CAQ | CAO | CAN | H6 | 119.1° | 118.9° |
| CAO | CAQ | NAW | H7 | 119.5° | 118.8° |
| CAO | CAQ | NAW | H8 | 119.5° | 118.7° |
| CAQ | CAO | CAN | CAP | 22.3° | 0.1° |
| CAO | CAQ | NAW | CAP | 32.2° | 39.4° |
| CAO | CAQ | NAW | CAV | 153.7° | 159.0° |
| CAQ | CAO | CAN | H3 | 141.7° | 118.9° |
| CAQ | CAO | CAN | H4 | 97.1° | 119.0° |
| CAQ | CAO | H5 | H6 | 122.8° | 122.2° |
| CAO | CAQ | H7 | H8 | 121.3° | 122.4° |
| CAN | CAO | CAQ | NAW | 6.3° | 23.8° |
| CAO | CAN | CAP | H3 | 119.4° | 118.9° |
| CAO | CAN | CAP | H4 | 119.4° | 119.0° |
| CAO | CAN | CAP | NAW | 42.0° | 23.9° |
| CAO | CAN | CAP | H1 | 76.5° | 94.9° |
| CAO | CAN | CAP | H2 | 160.5° | 142.7° |
| CAO | CAN | H3 | H4 | 121.7° | 122.2° |
| CAN | CAO | H5 | H6 | 122.7° | 122.2° |
| CAN | CAO | CAQ | H7 | 125.9° | 142.6° |
| CAN | CAO | CAQ | H8 | 113.2° | 94.9° |
| CAQ | NAW | CAP | CAN | 45.0° | 39.5° |
| CAQ | NAW | CAP | CAV | 175.2° | 119.5° |
| CAQ | NAW | CAV | CAJ | 59.5° | 32.7° |
| CAQ | NAW | CAV | CAK | 124.4° | 147.6° |
| CAQ | NAW | CAP | H1 | 73.5° | 79.3° |
| CAQ | NAW | CAP | H2 | 163.5° | 158.3° |
| NAW | CAQ | CAO | H5 | 125.4° | 95.0° |
| NAW | CAQ | CAO | H6 | 112.7° | 142.8° |
| NAW | CAQ | H7 | H8 | 121.3° | 122.4° |
| CAN | CAP | NAW | H1 | 118.5° | 118.8° |
| CAN | CAP | NAW | H2 | 118.5° | 118.8° |
| CAN | CAP | NAW | CAV | 139.7° | 159.0° |
| CAN | CAP | H1 | H2 | 124.2° | 122.4° |
| CAP | CAN | H3 | H4 | 121.8° | 122.1° |
| CAP | CAN | CAO | H5 | 96.8° | 118.9° |
| CAP | CAN | CAO | H6 | 141.3° | 118.9° |
| CAP | NAW | CAV | CAJ | 113.7° | 148.0° |
| CAP | NAW | CAV | CAK | 62.4° | 32.2° |
| NAW | CAP | H1 | H2 | 124.3° | 122.4° |
| NAW | CAP | CAN | H3 | 161.4° | 95.0° |
| NAW | CAP | CAN | H4 | 77.4° | 142.9° |
| CAP | NAW | CAQ | H7 | 151.8° | 158.2° |
| CAP | NAW | CAQ | H8 | 87.3° | 79.3° |
| NAW | CAV | CAJ | CAK | 176.2° | 179.8° |
| NAW | CAV | CAJ | CAL | 177.4° | 180.0° |
| NAW | CAV | CAK | CAM | 177.8° | 180.0° |
| CAV | NAW | CAP | H1 | 101.8° | 40.2° |
| CAV | NAW | CAP | H2 | 21.2° | 82.2° |
| CAV | NAW | CAQ | H7 | 34.2° | 82.2° |
| CAV | NAW | CAQ | H8 | 86.7° | 40.3° |
| NAW | CAV | CAK | H9 | 2.2° | 0.0° |
| NAW | CAV | CAJ | H11 | 2.7° | 0.1° |
| CAV | CAJ | CAL | H11 | 180.0° | 180.0° |
| CAV | CAJ | CAL | NAX | 0.4° | 0.1° |
| CAJ | CAV | CAK | CAM | 1.5° | 0.2° |
| CAJ | CAV | CAK | H9 | 178.5° | 179.8° |
| CAV | CAJ | CAL | H12 | 179.7° | 180.0° |
| CAL | CAJ | CAV | CAK | 1.2° | 0.2° |
| CAJ | CAL | NAX | H12 | 180.0° | 179.9° |
| CAJ | CAL | NAX | CAM | 0.2° | 0.2° |
| CAJ | CAL | NAX | CAR | 179.6° | 180.0° |
| CAV | CAK | CAM | H9 | 180.0° | 180.0° |
| CAV | CAK | CAM | NAX | 1.0° | 0.0° |
| CAV | CAK | CAM | H10 | 179.0° | 180.0° |
| CAK | CAV | CAJ | H11 | 178.8° | 179.7° |
| CAL | NAX | CAM | CAK | 0.2° | 0.2° |
| CAL | NAX | CAM | CAR | 179.4° | 179.8° |
| CAL | NAX | CAR | CAS | 97.9° | 89.9° |
| CAL | NAX | CAM | H10 | 179.8° | 179.8° |
| NAX | CAL | CAJ | H11 | 179.7° | 179.9° |
| CAL | NAX | CAR | H13 | 140.8° | 150.1° |
| CAL | NAX | CAR | H14 | 23.5° | 30.0° |
| CAK | CAM | NAX | H10 | 180.0° | 180.0° |
| CAK | CAM | NAX | CAR | 179.2° | 179.9° |
| CAM | NAX | CAR | CAS | 81.5° | 90.2° |
| NAX | CAM | CAK | H9 | 179.0° | 180.0° |
| CAM | NAX | CAL | H12 | 179.8° | 179.7° |
| CAM | NAX | CAR | H13 | 39.8° | 29.7° |
| CAM | NAX | CAR | H14 | 157.2° | 149.8° |
| NAX | CAR | CAS | H13 | 121.3° | 120.0° |
| NAX | CAR | CAS | H14 | 121.3° | 119.9° |
| NAX | CAR | CAS | CAF | 45.0° | 90.1° |
| NAX | CAR | CAS | CAG | 125.2° | 89.7° |
| CAR | NAX | CAM | H10 | 0.8° | 0.0° |
| CAR | NAX | CAL | H12 | 0.4° | 0.1° |
| NAX | CAR | H13 | H14 | 115.8° | 120.0° |
| CAR | CAS | CAF | CAG | 169.5° | 179.8° |
| CAR | CAS | CAF | CAH | 168.2° | 180.0° |
| CAR | CAS | CAG | CAI | 170.2° | 180.0° |
| CAS | CAR | H13 | H14 | 115.8° | 120.0° |
| CAR | CAS | CAG | H15 | 9.8° | 0.1° |
| CAR | CAS | CAF | H17 | 11.8° | 0.1° |
| CAS | CAF | CAH | H17 | 180.0° | 179.9° |
| CAF | CAS | CAG | CAI | 1.4° | 0.2° |
| CAS | CAF | CAH | CAU | 0.5° | 0.0° |
| CAF | CAS | CAR | H13 | 166.3° | 29.9° |
| CAF | CAS | CAR | H14 | 76.3° | 150.0° |
| CAF | CAS | CAG | H15 | 178.6° | 179.7° |
| CAS | CAF | CAH | H18 | 179.5° | 179.9° |
| CAG | CAS | CAF | CAH | 1.3° | 0.2° |
| CAS | CAG | CAI | H15 | 180.0° | 179.9° |
| CAS | CAG | CAI | CAU | 0.9° | 0.1° |
| CAG | CAS | CAR | H13 | 3.9° | 150.3° |
| CAG | CAS | CAR | H14 | 113.5° | 30.2° |
| CAS | CAG | CAI | H16 | 179.1° | 180.0° |
| CAG | CAS | CAF | H17 | 178.7° | 179.7° |
| CAF | CAH | CAU | H18 | 180.0° | 180.0° |
| CAF | CAH | CAU | CAI | 0.1° | 0.3° |
| CAF | CAH | CAU | H19 | 179.9° | 180.0° |
| CAG | CAI | CAU | CAH | 0.1° | 0.3° |
| CAG | CAI | CAU | H16 | 180.0° | 179.9° |
| CAG | CAI | CAU | H19 | 179.9° | 180.0° |
| CAH | CAU | CAI | H19 | 180.0° | 179.7° |
| CAH | CAU | CAI | H16 | 179.9° | 179.8° |
| CAU | CAH | CAF | H17 | 179.5° | 179.9° |
| CAU | CAI | CAG | H15 | 179.1° | 180.0° |
| CAI | CAU | CAH | H18 | 179.9° | 179.7° |
| H1 | CAP | CAN | H3 | 42.9° | 146.2° |
| H1 | CAP | CAN | H4 | 164.1° | 24.1° |
| H2 | CAP | CAN | H3 | 80.0° | 23.8° |
| H2 | CAP | CAN | H4 | 41.1° | 98.3° |
| H3 | CAN | CAO | H5 | 22.6° | 0.1° |
| H3 | CAN | CAO | H6 | 99.2° | 122.1° |
| H4 | CAN | CAO | H5 | 143.8° | 122.2° |
| H4 | CAN | CAO | H6 | 21.9° | 0.1° |
| H5 | CAO | CAQ | H7 | 115.1° | 23.8° |
| H5 | CAO | CAQ | H8 | 5.9° | 146.2° |
| H6 | CAO | CAQ | H7 | 6.8° | 98.5° |
| H6 | CAO | CAQ | H8 | 127.8° | 24.0° |
| H9 | CAK | CAM | H10 | 1.0° | 0.1° |
| H11 | CAJ | CAL | H12 | 0.3° | 0.0° |
| H15 | CAG | CAI | H16 | 0.9° | 0.1° |
| H16 | CAI | CAU | H19 | 0.1° | 0.1° |
| H17 | CAF | CAH | H18 | 0.5° | 0.0° |
| H18 | CAH | CAU | H19 | 0.1° | 0.0° |
