6BT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | doub | 1.38Å | 1.34Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.43Å | Aromatic |
| CAE | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAJ | sing | 1.51Å | 1.53Å | |
| CAM | CAN | sing | 1.51Å | 1.53Å | |
| CAJ | CAI | sing | 1.53Å | 1.51Å | |
| CAN | CAG | sing | 1.53Å | 1.53Å | |
| CAN | NAK | sing | 1.47Å | 1.44Å | |
| CAI | NAK | sing | 1.47Å | 1.43Å | |
| CAG | OAA | sing | 1.43Å | 1.45Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| OAA | H7 | sing | 0.97Å | 0.95Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| NAK | H9 | sing | 1.01Å | 1.00Å | |
| CAE | H11 | sing | 1.08Å | 1.08Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAE | 120.8° | 119.8° |
| CAC | CAD | CAF | 117.3° | 119.9° |
| CAD | CAC | H12 | 119.6° | 120.1° |
| CAC | CAD | H13 | 121.3° | 120.1° |
| CAC | CAE | CAL | 121.6° | 120.4° |
| CAC | CAE | H11 | 119.2° | 119.8° |
| CAE | CAC | H12 | 119.6° | 120.1° |
| CAD | CAF | CAM | 123.9° | 120.4° |
| CAF | CAD | H13 | 121.4° | 120.0° |
| CAD | CAF | H14 | 118.1° | 119.8° |
| CAE | CAL | CAM | 120.4° | 119.9° |
| CAE | CAL | CAJ | 118.2° | 118.5° |
| CAL | CAE | H11 | 119.2° | 119.8° |
| CAF | CAM | CAL | 116.0° | 119.7° |
| CAF | CAM | CAN | 123.4° | 118.4° |
| CAM | CAF | H14 | 118.0° | 119.8° |
| CAM | CAL | CAJ | 121.4° | 121.6° |
| CAL | CAM | CAN | 120.6° | 121.9° |
| CAL | CAJ | CAI | 111.4° | 109.9° |
| CAL | CAJ | H1 | 109.0° | 109.4° |
| CAL | CAJ | H2 | 109.0° | 109.3° |
| CAM | CAN | CAG | 113.4° | 109.3° |
| CAM | CAN | NAK | 112.3° | 110.5° |
| CAM | CAN | H8 | 107.2° | 109.3° |
| CAJ | CAI | NAK | 111.7° | 108.5° |
| CAI | CAJ | H1 | 109.0° | 109.4° |
| CAI | CAJ | H2 | 109.0° | 109.4° |
| CAJ | CAI | H5 | 108.9° | 109.6° |
| CAJ | CAI | H6 | 108.9° | 109.6° |
| CAG | CAN | NAK | 108.3° | 109.2° |
| CAN | CAG | OAA | 106.7° | 109.5° |
| CAN | CAG | H3 | 110.2° | 109.5° |
| CAN | CAG | H4 | 110.2° | 109.5° |
| CAG | CAN | H8 | 107.2° | 109.3° |
| CAN | NAK | CAI | 115.6° | 110.2° |
| NAK | CAN | H8 | 108.3° | 109.3° |
| CAN | NAK | H9 | 107.9° | 111.0° |
| NAK | CAI | H5 | 108.9° | 109.7° |
| NAK | CAI | H6 | 108.9° | 109.6° |
| CAI | NAK | H9 | 107.9° | 111.0° |
| OAA | CAG | H3 | 110.1° | 109.4° |
| OAA | CAG | H4 | 110.1° | 109.5° |
| CAG | OAA | H7 | 109.5° | 114.1° |
| H1 | CAJ | H2 | 109.5° | 109.4° |
| H3 | CAG | H4 | 109.5° | 109.4° |
| H5 | CAI | H6 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAE | H12 | 180.0° | 179.9° |
| CAC | CAD | CAF | H13 | 180.0° | 179.8° |
| CAD | CAC | CAE | CAL | 1.8° | 0.1° |
| CAC | CAD | CAF | CAM | 1.3° | 0.1° |
| CAD | CAC | CAE | H11 | 178.2° | 180.0° |
| CAC | CAD | CAF | H14 | 178.7° | 180.0° |
| CAE | CAC | CAD | CAF | 2.2° | 0.0° |
| CAC | CAE | CAL | H11 | 180.0° | 179.9° |
| CAC | CAE | CAL | CAM | 0.3° | 0.2° |
| CAC | CAE | CAL | CAJ | 178.1° | 179.8° |
| CAE | CAC | CAD | H13 | 177.8° | 179.9° |
| CAD | CAF | CAM | H14 | 180.0° | 179.9° |
| CAD | CAF | CAM | CAL | 0.1° | 0.2° |
| CAD | CAF | CAM | CAN | 179.4° | 179.7° |
| CAF | CAD | CAC | H12 | 177.8° | 179.9° |
| CAE | CAL | CAM | CAF | 0.6° | 0.3° |
| CAE | CAL | CAM | CAJ | 178.3° | 180.0° |
| CAE | CAL | CAM | CAN | 179.9° | 179.7° |
| CAE | CAL | CAJ | CAI | 165.4° | 163.1° |
| CAE | CAL | CAJ | H1 | 45.1° | 76.7° |
| CAE | CAL | CAJ | H2 | 74.3° | 43.0° |
| CAL | CAE | CAC | H12 | 178.2° | 180.0° |
| CAF | CAM | CAL | CAN | 179.3° | 179.9° |
| CAF | CAM | CAL | CAJ | 178.9° | 179.7° |
| CAF | CAM | CAN | CAG | 42.7° | 42.4° |
| CAF | CAM | CAN | NAK | 165.9° | 162.6° |
| CAF | CAM | CAN | H8 | 75.3° | 77.1° |
| CAM | CAF | CAD | H13 | 178.7° | 179.9° |
| CAM | CAL | CAJ | CAI | 16.3° | 16.9° |
| CAL | CAM | CAN | CAG | 138.0° | 137.6° |
| CAL | CAM | CAN | NAK | 14.8° | 17.4° |
| CAM | CAL | CAJ | H1 | 136.6° | 103.2° |
| CAM | CAL | CAJ | H2 | 104.0° | 137.0° |
| CAL | CAM | CAN | H8 | 103.9° | 102.8° |
| CAM | CAL | CAE | H11 | 179.7° | 179.9° |
| CAL | CAM | CAF | H14 | 179.9° | 179.9° |
| CAJ | CAL | CAM | CAN | 1.8° | 0.4° |
| CAL | CAJ | CAI | H1 | 120.3° | 120.1° |
| CAL | CAJ | CAI | H2 | 120.3° | 120.1° |
| CAL | CAJ | CAI | NAK | 44.5° | 50.5° |
| CAL | CAJ | H1 | H2 | 119.1° | 119.7° |
| CAL | CAJ | CAI | H5 | 75.8° | 69.2° |
| CAL | CAJ | CAI | H6 | 164.8° | 170.1° |
| CAJ | CAL | CAE | H11 | 2.0° | 0.2° |
| CAM | CAN | CAG | NAK | 125.4° | 121.0° |
| CAM | CAN | CAG | H8 | 118.1° | 119.5° |
| CAM | CAN | NAK | H8 | 118.1° | 120.3° |
| CAM | CAN | NAK | CAI | 45.6° | 52.5° |
| CAM | CAN | CAG | OAA | 158.6° | 174.0° |
| CAM | CAN | CAG | H3 | 39.1° | 54.0° |
| CAM | CAN | CAG | H4 | 81.8° | 66.0° |
| CAM | CAN | NAK | H9 | 75.3° | 70.9° |
| CAN | CAM | CAF | H14 | 0.6° | 0.2° |
| CAJ | CAI | NAK | CAN | 62.4° | 71.3° |
| CAJ | CAI | NAK | H5 | 120.3° | 119.7° |
| CAJ | CAI | NAK | H6 | 120.3° | 119.6° |
| CAI | CAJ | H1 | H2 | 119.1° | 119.8° |
| CAJ | CAI | H5 | H6 | 119.0° | 120.5° |
| CAJ | CAI | NAK | H9 | 58.5° | 52.1° |
| CAG | CAN | NAK | H8 | 115.9° | 119.5° |
| CAG | CAN | NAK | CAI | 171.7° | 172.7° |
| CAN | CAG | OAA | H3 | 119.6° | 120.0° |
| CAN | CAG | OAA | H4 | 119.6° | 120.1° |
| CAN | CAG | H3 | H4 | 121.3° | 120.1° |
| CAN | CAG | OAA | H7 | 180.0° | 180.0° |
| CAG | CAN | NAK | H9 | 50.8° | 49.3° |
| CAN | NAK | CAI | H9 | 120.9° | 123.4° |
| NAK | CAN | CAG | OAA | 33.2° | 65.0° |
| NAK | CAN | CAG | H3 | 86.3° | 175.0° |
| NAK | CAN | CAG | H4 | 152.8° | 55.0° |
| CAN | NAK | CAI | H5 | 57.9° | 48.4° |
| CAN | NAK | CAI | H6 | 177.3° | 169.0° |
| NAK | CAI | CAJ | H1 | 164.8° | 69.6° |
| NAK | CAI | CAJ | H2 | 75.8° | 170.5° |
| NAK | CAI | H5 | H6 | 119.0° | 120.5° |
| CAI | NAK | CAN | H8 | 72.5° | 67.8° |
| OAA | CAG | H3 | H4 | 121.3° | 120.0° |
| OAA | CAG | CAN | H8 | 83.3° | 54.5° |
| H1 | CAJ | CAI | H5 | 44.5° | 170.6° |
| H1 | CAJ | CAI | H6 | 74.9° | 50.0° |
| H2 | CAJ | CAI | H5 | 163.9° | 50.8° |
| H2 | CAJ | CAI | H6 | 44.5° | 69.8° |
| H3 | CAG | OAA | H7 | 60.4° | 60.0° |
| H3 | CAG | CAN | H8 | 157.1° | 65.5° |
| H4 | CAG | OAA | H7 | 60.4° | 59.9° |
| H4 | CAG | CAN | H8 | 36.2° | 174.5° |
| H5 | CAI | NAK | H9 | 178.8° | 171.8° |
| H6 | CAI | NAK | H9 | 61.9° | 67.5° |
| H8 | CAN | NAK | H9 | 166.6° | 168.8° |
| H11 | CAE | CAC | H12 | 1.8° | 0.1° |
| H12 | CAC | CAD | H13 | 2.2° | 0.2° |
| H13 | CAD | CAF | H14 | 1.3° | 0.1° |
