3W1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAL | sing | 1.74Å | 1.73Å | |
| CAG | CAL | sing | 1.40Å | 1.31Å | Aromatic |
| CAG | NAK | doub | 1.31Å | 1.32Å | Aromatic |
| CAL | CAH | doub | 1.35Å | 1.32Å | Aromatic |
| NAK | NAO | sing | 1.40Å | 1.17Å | Aromatic |
| CAH | NAO | sing | 1.35Å | 1.34Å | Aromatic |
| NAO | CAJ | sing | 1.47Å | 1.47Å | |
| CAF | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAN | sing | 1.51Å | 1.40Å | |
| CAN | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAI | sing | 1.51Å | 1.41Å | |
| NAA | CAI | sing | 1.47Å | 1.48Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| NAA | H9 | sing | 1.01Å | 1.00Å | |
| NAA | H10 | sing | 1.01Å | 1.00Å | |
| CAD | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAL | CAG | 125.7° | 126.0° |
| CL1 | CAL | CAH | 128.4° | 126.1° |
| CAL | CAG | NAK | 107.9° | 108.2° |
| CAG | CAL | CAH | 106.0° | 107.9° |
| CAL | CAG | H2 | 126.0° | 125.9° |
| CAG | NAK | NAO | 109.1° | 108.2° |
| NAK | CAG | H2 | 126.1° | 125.8° |
| CAL | CAH | NAO | 105.3° | 107.8° |
| CAL | CAH | H1 | 127.4° | 126.2° |
| NAK | NAO | CAH | 111.8° | 107.9° |
| NAK | NAO | CAJ | 122.5° | 126.0° |
| CAH | NAO | CAJ | 125.6° | 126.1° |
| NAO | CAH | H1 | 127.4° | 126.1° |
| NAO | CAJ | CAN | 109.0° | 109.5° |
| NAO | CAJ | H3 | 109.6° | 109.5° |
| NAO | CAJ | H4 | 109.6° | 109.5° |
| CAN | CAF | CAD | 119.9° | 120.0° |
| CAF | CAN | CAJ | 122.2° | 120.0° |
| CAF | CAN | CAE | 119.6° | 120.0° |
| CAN | CAF | H13 | 120.0° | 119.9° |
| CAF | CAD | CAM | 120.3° | 120.0° |
| CAF | CAD | H12 | 119.9° | 120.0° |
| CAD | CAF | H13 | 120.1° | 120.0° |
| CAJ | CAN | CAE | 118.2° | 120.0° |
| CAN | CAJ | H3 | 109.6° | 109.5° |
| CAN | CAJ | H4 | 109.6° | 109.5° |
| CAN | CAE | CAC | 120.3° | 120.0° |
| CAN | CAE | H5 | 119.8° | 120.0° |
| CAD | CAM | CAC | 119.2° | 120.0° |
| CAD | CAM | CAI | 122.6° | 120.0° |
| CAM | CAD | H12 | 119.9° | 120.0° |
| CAE | CAC | CAM | 120.7° | 120.0° |
| CAC | CAE | H5 | 119.9° | 120.0° |
| CAE | CAC | H6 | 119.7° | 120.0° |
| CAC | CAM | CAI | 118.1° | 120.0° |
| CAM | CAC | H6 | 119.7° | 120.0° |
| CAM | CAI | NAA | 114.0° | 109.5° |
| CAM | CAI | H7 | 108.3° | 109.5° |
| CAM | CAI | H8 | 108.3° | 109.4° |
| NAA | CAI | H7 | 108.3° | 109.5° |
| NAA | CAI | H8 | 108.3° | 109.5° |
| CAI | NAA | H9 | 109.5° | 111.0° |
| CAI | NAA | H10 | 109.4° | 111.0° |
| H3 | CAJ | H4 | 109.5° | 109.4° |
| H7 | CAI | H8 | 109.5° | 109.5° |
| H9 | NAA | H10 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAL | CAG | CAH | 180.0° | 180.0° |
| CL1 | CAL | CAG | NAK | 179.9° | 180.0° |
| CL1 | CAL | CAH | NAO | 179.9° | 180.0° |
| CL1 | CAL | CAH | H1 | 0.1° | 0.2° |
| CL1 | CAL | CAG | H2 | 0.1° | 0.0° |
| CAL | CAG | NAK | H2 | 180.0° | 180.0° |
| CAL | CAG | NAK | NAO | 0.1° | 0.0° |
| CAG | CAL | CAH | NAO | 0.1° | 0.0° |
| CAG | CAL | CAH | H1 | 179.9° | 179.8° |
| NAK | CAG | CAL | CAH | 0.2° | 0.0° |
| CAG | NAK | NAO | CAH | 0.0° | 0.0° |
| CAG | NAK | NAO | CAJ | 179.7° | 179.8° |
| CAL | CAH | NAO | NAK | 0.1° | 0.0° |
| CAL | CAH | NAO | H1 | 180.0° | 179.8° |
| CAL | CAH | NAO | CAJ | 179.5° | 179.8° |
| CAH | CAL | CAG | H2 | 179.8° | 180.0° |
| NAK | NAO | CAH | CAJ | 179.6° | 179.7° |
| NAK | NAO | CAJ | CAN | 97.6° | 55.3° |
| NAK | NAO | CAH | H1 | 179.9° | 179.8° |
| NAO | NAK | CAG | H2 | 179.9° | 180.0° |
| NAK | NAO | CAJ | H3 | 142.5° | 64.7° |
| NAK | NAO | CAJ | H4 | 22.4° | 175.3° |
| CAH | NAO | CAJ | CAN | 82.0° | 125.0° |
| CAH | NAO | CAJ | H3 | 37.9° | 114.9° |
| CAH | NAO | CAJ | H4 | 158.1° | 5.0° |
| NAO | CAJ | CAN | CAF | 26.5° | 90.3° |
| NAO | CAJ | CAN | H3 | 119.9° | 120.0° |
| NAO | CAJ | CAN | H4 | 119.9° | 120.0° |
| NAO | CAJ | CAN | CAE | 154.5° | 90.1° |
| CAJ | NAO | CAH | H1 | 0.5° | 0.0° |
| NAO | CAJ | H3 | H4 | 120.2° | 120.0° |
| CAN | CAF | CAD | H13 | 180.0° | 179.7° |
| CAF | CAN | CAJ | CAE | 179.0° | 179.7° |
| CAN | CAF | CAD | CAM | 0.3° | 0.5° |
| CAF | CAN | CAE | CAC | 0.8° | 0.4° |
| CAF | CAN | CAJ | H3 | 146.4° | 149.7° |
| CAF | CAN | CAJ | H4 | 93.4° | 29.7° |
| CAF | CAN | CAE | H5 | 179.1° | 179.8° |
| CAN | CAF | CAD | H12 | 179.7° | 179.8° |
| CAD | CAF | CAN | CAJ | 179.3° | 179.7° |
| CAD | CAF | CAN | CAE | 0.4° | 0.6° |
| CAF | CAD | CAM | H12 | 180.0° | 179.7° |
| CAF | CAD | CAM | CAC | 0.4° | 0.2° |
| CAF | CAD | CAM | CAI | 179.8° | 179.8° |
| CAJ | CAN | CAE | CAC | 179.8° | 180.0° |
| CAN | CAJ | H3 | H4 | 120.2° | 120.0° |
| CAJ | CAN | CAE | H5 | 0.1° | 0.1° |
| CAJ | CAN | CAF | H13 | 0.7° | 0.0° |
| CAN | CAE | CAC | H5 | 180.0° | 179.9° |
| CAN | CAE | CAC | CAM | 0.7° | 0.1° |
| CAE | CAN | CAJ | H3 | 34.6° | 30.0° |
| CAE | CAN | CAJ | H4 | 85.6° | 149.9° |
| CAN | CAE | CAC | H6 | 179.3° | 180.0° |
| CAE | CAN | CAF | H13 | 179.7° | 179.7° |
| CAD | CAM | CAC | CAE | 0.1° | 0.0° |
| CAD | CAM | CAC | CAI | 179.4° | 180.0° |
| CAD | CAM | CAI | NAA | 24.2° | 90.0° |
| CAD | CAM | CAC | H6 | 180.0° | 180.0° |
| CAD | CAM | CAI | H7 | 144.9° | 30.0° |
| CAD | CAM | CAI | H8 | 96.5° | 150.0° |
| CAM | CAD | CAF | H13 | 179.7° | 179.7° |
| CAE | CAC | CAM | H6 | 180.0° | 180.0° |
| CAE | CAC | CAM | CAI | 179.3° | 180.0° |
| CAC | CAM | CAI | NAA | 156.4° | 90.0° |
| CAM | CAC | CAE | H5 | 179.3° | 180.0° |
| CAC | CAM | CAI | H7 | 35.8° | 150.0° |
| CAC | CAM | CAI | H8 | 82.9° | 30.0° |
| CAC | CAM | CAD | H12 | 179.6° | 180.0° |
| CAM | CAI | NAA | H7 | 120.6° | 120.0° |
| CAM | CAI | NAA | H8 | 120.7° | 119.9° |
| CAI | CAM | CAC | H6 | 0.7° | 0.0° |
| CAM | CAI | H7 | H8 | 117.9° | 120.0° |
| CAM | CAI | NAA | H9 | 180.0° | 180.0° |
| CAM | CAI | NAA | H10 | 60.0° | 56.1° |
| CAI | CAM | CAD | H12 | 0.2° | 0.1° |
| NAA | CAI | H7 | H8 | 118.0° | 120.0° |
| CAI | NAA | H9 | H10 | 120.0° | 124.0° |
| H5 | CAE | CAC | H6 | 0.7° | 0.1° |
| H7 | CAI | NAA | H9 | 59.4° | 60.0° |
| H7 | CAI | NAA | H10 | 179.4° | 176.1° |
| H8 | CAI | NAA | H9 | 59.3° | 60.0° |
| H8 | CAI | NAA | H10 | 60.7° | 63.9° |
| H12 | CAD | CAF | H13 | 0.3° | 0.0° |
