I3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OA2 | V1 | sing | 1.59Å | 1.94Å | |
| CAE | CAD | doub | 1.41Å | 1.38Å | Aromatic |
| CAE | NAH | sing | 1.32Å | 1.36Å | Aromatic |
| CAD | CAF | sing | 1.36Å | 1.36Å | Aromatic |
| V1 | NAH | sing | 2.13Å | 1.97Å | |
| V1 | OA1 | doub | 1.59Å | 1.66Å | |
| V1 | OAA | sing | 1.61Å | 1.78Å | |
| NAH | CAM | doub | 1.36Å | 1.39Å | Aromatic |
| CAF | CAL | doub | 1.41Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.41Å | 1.43Å | Aromatic |
| CAM | CAJ | sing | 1.46Å | 1.41Å | Aromatic |
| CAL | CAI | sing | 1.41Å | 1.41Å | Aromatic |
| OAA | CAJ | sing | 1.31Å | 1.35Å | |
| CAJ | CAK | doub | 1.41Å | 1.37Å | Aromatic |
| CAI | CAG | doub | 1.37Å | 1.37Å | Aromatic |
| CAK | CAG | sing | 1.41Å | 1.42Å | Aromatic |
| CAD | H1 | sing | 0.94Å | 1.08Å | |
| CAE | H2 | sing | 0.94Å | 1.08Å | |
| CAF | H3 | sing | 0.94Å | 1.08Å | |
| CAG | H4 | sing | 0.94Å | 1.08Å | |
| CAI | H5 | sing | 0.94Å | 1.08Å | |
| CAK | H6 | sing | 0.94Å | 1.08Å | |
| H7 | OA2 | sing | 0.86Å | 0.95Å | |
| H8 | OA2 | sing | 0.86Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OA2 | V1 | NAH | 89.8° | 86.4° |
| OA2 | V1 | OA1 | 112.3° | 100.8° |
| OA2 | V1 | OAA | 144.0° | 165.7° |
| V1 | OA2 | H7 | 109.5° | 112.5° |
| V1 | OA2 | H8 | 109.5° | 109.5° |
| CAD | CAE | NAH | 120.1° | 123.9° |
| CAE | CAD | CAF | 118.3° | 119.0° |
| CAE | CAD | H1 | 120.9° | 120.4° |
| CAD | CAE | H2 | 119.9° | 118.3° |
| CAE | NAH | V1 | 134.5° | 144.0° |
| CAE | NAH | CAM | 119.8° | 117.5° |
| NAH | CAE | H2 | 120.0° | 117.8° |
| CAD | CAF | CAL | 126.9° | 119.0° |
| CAF | CAD | H1 | 120.9° | 120.6° |
| CAD | CAF | H3 | 116.5° | 120.7° |
| NAH | V1 | OA1 | 95.5° | 87.5° |
| NAH | V1 | OAA | 88.2° | 91.7° |
| V1 | NAH | CAM | 105.4° | 98.5° |
| OA1 | V1 | OAA | 103.7° | 93.3° |
| V1 | OAA | CAJ | 114.1° | 114.0° |
| NAH | CAM | CAL | 123.8° | 122.7° |
| NAH | CAM | CAJ | 117.5° | 116.7° |
| CAF | CAL | CAM | 110.9° | 117.8° |
| CAF | CAL | CAI | 128.0° | 123.0° |
| CAL | CAF | H3 | 116.5° | 120.3° |
| CAL | CAM | CAJ | 118.8° | 120.6° |
| CAM | CAL | CAI | 121.0° | 119.2° |
| CAM | CAJ | OAA | 114.5° | 119.0° |
| CAM | CAJ | CAK | 120.2° | 117.4° |
| CAL | CAI | CAG | 118.1° | 120.6° |
| CAL | CAI | H5 | 120.9° | 119.7° |
| OAA | CAJ | CAK | 125.3° | 123.6° |
| CAJ | CAK | CAG | 120.2° | 120.7° |
| CAJ | CAK | H6 | 119.9° | 119.0° |
| CAI | CAG | CAK | 121.7° | 121.5° |
| CAI | CAG | H4 | 119.2° | 119.6° |
| CAG | CAI | H5 | 121.0° | 119.6° |
| CAK | CAG | H4 | 119.1° | 119.0° |
| CAG | CAK | H6 | 119.9° | 120.3° |
| H7 | OA2 | H8 | 109.5° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OA2 | V1 | NAH | CAE | 34.5° | 14.2° |
| OA2 | V1 | NAH | OA1 | 112.4° | 100.9° |
| OA2 | V1 | NAH | OAA | 144.0° | 165.8° |
| OA2 | V1 | OA1 | OAA | 178.4° | 177.5° |
| OA2 | V1 | NAH | CAM | 140.0° | 165.3° |
| OA2 | V1 | OAA | CAJ | 83.1° | 81.7° |
| V1 | OA2 | H7 | H8 | 120.0° | 120.6° |
| CAD | CAE | NAH | H2 | 180.0° | 180.0° |
| CAE | CAD | CAF | H1 | 180.0° | 180.0° |
| CAD | CAE | NAH | V1 | 176.2° | 179.4° |
| CAD | CAE | NAH | CAM | 2.3° | 0.0° |
| CAE | CAD | CAF | CAL | 2.9° | 0.0° |
| CAE | CAD | CAF | H3 | 177.1° | 179.9° |
| NAH | CAE | CAD | CAF | 0.8° | 0.0° |
| CAE | NAH | V1 | CAM | 174.5° | 179.5° |
| CAE | NAH | V1 | OA1 | 77.9° | 86.8° |
| CAE | NAH | V1 | OAA | 178.5° | 180.0° |
| CAE | NAH | CAM | CAL | 0.5° | 0.0° |
| CAE | NAH | CAM | CAJ | 178.7° | 180.0° |
| NAH | CAE | CAD | H1 | 179.2° | 180.0° |
| CAD | CAF | CAL | H3 | 180.0° | 179.9° |
| CAD | CAF | CAL | CAM | 4.3° | 0.0° |
| CAD | CAF | CAL | CAI | 178.2° | 180.0° |
| CAF | CAD | CAE | H2 | 179.2° | 180.0° |
| NAH | V1 | OA1 | OAA | 89.5° | 91.6° |
| V1 | NAH | CAM | CAL | 176.0° | 179.6° |
| V1 | NAH | CAM | CAJ | 3.3° | 0.3° |
| NAH | V1 | OAA | CAJ | 4.2° | 0.6° |
| V1 | NAH | CAE | H2 | 3.8° | 0.6° |
| NAH | V1 | OA2 | H7 | 95.9° | 63.8° |
| NAH | V1 | OA2 | H8 | 24.1° | 176.8° |
| OA1 | V1 | NAH | CAM | 107.6° | 93.7° |
| OA1 | V1 | OAA | CAJ | 99.5° | 88.2° |
| OA1 | V1 | OA2 | H7 | 0.0° | 23.0° |
| OA1 | V1 | OA2 | H8 | 120.0° | 96.4° |
| OAA | V1 | NAH | CAM | 4.0° | 0.5° |
| V1 | OAA | CAJ | CAM | 3.3° | 0.6° |
| V1 | OAA | CAJ | CAK | 176.4° | 179.5° |
| OAA | V1 | OA2 | H7 | 177.4° | 146.8° |
| OAA | V1 | OA2 | H8 | 62.6° | 93.8° |
| NAH | CAM | CAL | CAF | 2.5° | 0.0° |
| NAH | CAM | CAL | CAJ | 179.3° | 179.9° |
| NAH | CAM | CAL | CAI | 179.8° | 180.0° |
| NAH | CAM | CAJ | OAA | 0.4° | 0.1° |
| NAH | CAM | CAJ | CAK | 180.0° | 180.0° |
| CAM | NAH | CAE | H2 | 177.7° | 179.9° |
| CAF | CAL | CAM | CAI | 177.7° | 179.9° |
| CAF | CAL | CAM | CAJ | 178.2° | 179.9° |
| CAF | CAL | CAI | CAG | 177.0° | 180.0° |
| CAL | CAF | CAD | H1 | 177.2° | 179.9° |
| CAF | CAL | CAI | H5 | 3.0° | 0.0° |
| CAL | CAM | CAJ | OAA | 178.9° | 180.0° |
| CAL | CAM | CAJ | CAK | 0.7° | 0.1° |
| CAM | CAL | CAI | CAG | 0.3° | 0.0° |
| CAM | CAL | CAF | H3 | 175.7° | 179.9° |
| CAM | CAL | CAI | H5 | 179.7° | 180.0° |
| CAJ | CAM | CAL | CAI | 0.5° | 0.0° |
| CAM | CAJ | OAA | CAK | 179.6° | 179.9° |
| CAM | CAJ | CAK | CAG | 0.1° | 0.1° |
| CAM | CAJ | CAK | H6 | 179.9° | 180.0° |
| CAL | CAI | CAG | H5 | 180.0° | 180.0° |
| CAL | CAI | CAG | CAK | 0.9° | 0.0° |
| CAI | CAL | CAF | H3 | 1.8° | 0.1° |
| CAL | CAI | CAG | H4 | 179.1° | 180.0° |
| OAA | CAJ | CAK | CAG | 179.5° | 180.0° |
| OAA | CAJ | CAK | H6 | 0.5° | 0.1° |
| CAJ | CAK | CAG | CAI | 0.7° | 0.0° |
| CAJ | CAK | CAG | H6 | 180.0° | 179.9° |
| CAJ | CAK | CAG | H4 | 179.3° | 179.9° |
| CAI | CAG | CAK | H4 | 180.0° | 180.0° |
| CAI | CAG | CAK | H6 | 179.3° | 179.9° |
| CAK | CAG | CAI | H5 | 179.1° | 180.0° |
| H1 | CAD | CAE | H2 | 0.8° | 0.0° |
| H1 | CAD | CAF | H3 | 2.8° | 0.0° |
| H4 | CAG | CAI | H5 | 0.9° | 0.0° |
| H4 | CAG | CAK | H6 | 0.7° | 0.0° |
