4IS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| FAA | CAI | sing | 1.35Å | 1.31Å | |
| CAI | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAM | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| NAC | CAF | doub | 1.29Å | 1.33Å | |
| NAC | CAG | sing | 1.47Å | 1.46Å | |
| CAH | CAF | sing | 1.48Å | 1.33Å | |
| CAH | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | FAB | sing | 1.35Å | 1.28Å | |
| CAK | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.51Å | 1.38Å | |
| CAG | CAE | sing | 1.55Å | 1.50Å | |
| CAD | CAE | sing | 1.55Å | 1.50Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAD | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAE | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAL | CAM | 119.8° | 120.2° |
| CAL | CAI | FAA | 120.0° | 120.1° |
| CAL | CAI | CAH | 120.5° | 119.8° |
| CAI | CAL | H9 | 120.1° | 119.9° |
| CAL | CAM | CAK | 120.0° | 120.4° |
| CAM | CAL | H9 | 120.1° | 120.0° |
| CAL | CAM | H10 | 120.0° | 119.8° |
| FAA | CAI | CAH | 119.5° | 120.1° |
| CAI | CAH | CAF | 119.2° | 120.2° |
| CAI | CAH | CAJ | 119.6° | 119.7° |
| CAM | CAK | FAB | 119.6° | 119.9° |
| CAM | CAK | CAJ | 120.2° | 120.2° |
| CAK | CAM | H10 | 120.0° | 119.8° |
| CAF | NAC | CAG | 108.6° | 112.3° |
| NAC | CAF | CAH | 122.5° | 124.5° |
| NAC | CAF | CAD | 112.6° | 111.0° |
| NAC | CAG | CAE | 102.9° | 105.1° |
| NAC | CAG | H6 | 111.1° | 110.4° |
| NAC | CAG | H7 | 111.1° | 110.4° |
| CAF | CAH | CAJ | 121.2° | 120.1° |
| CAH | CAF | CAD | 124.9° | 124.5° |
| CAH | CAJ | CAK | 119.9° | 119.8° |
| CAH | CAJ | H8 | 120.0° | 120.1° |
| FAB | CAK | CAJ | 120.2° | 119.9° |
| CAK | CAJ | H8 | 120.1° | 120.1° |
| CAF | CAD | CAE | 103.7° | 103.9° |
| CAF | CAD | H1 | 110.9° | 110.6° |
| CAF | CAD | H2 | 110.9° | 110.7° |
| CAG | CAE | CAD | 102.0° | 101.0° |
| CAG | CAE | H3 | 111.3° | 111.1° |
| CAG | CAE | H4 | 111.3° | 111.2° |
| CAE | CAG | H6 | 111.1° | 110.3° |
| CAE | CAG | H7 | 111.1° | 110.3° |
| CAE | CAD | H1 | 110.9° | 110.5° |
| CAE | CAD | H2 | 110.9° | 110.5° |
| CAD | CAE | H3 | 111.3° | 111.1° |
| CAD | CAE | H4 | 111.3° | 111.2° |
| H1 | CAD | H2 | 109.5° | 110.5° |
| H3 | CAE | H4 | 109.5° | 111.0° |
| H6 | CAG | H7 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAL | CAM | H9 | 180.0° | 180.0° |
| CAL | CAI | FAA | CAH | 179.3° | 180.0° |
| CAI | CAL | CAM | CAK | 0.2° | 0.2° |
| CAL | CAI | CAH | CAF | 179.7° | 180.0° |
| CAL | CAI | CAH | CAJ | 0.1° | 0.3° |
| CAI | CAL | CAM | H10 | 179.8° | 180.0° |
| CAM | CAL | CAI | FAA | 179.5° | 180.0° |
| CAM | CAL | CAI | CAH | 0.2° | 0.0° |
| CAL | CAM | CAK | H10 | 180.0° | 179.8° |
| CAL | CAM | CAK | FAB | 179.8° | 179.7° |
| CAL | CAM | CAK | CAJ | 0.1° | 0.3° |
| FAA | CAI | CAH | CAF | 0.4° | 0.0° |
| FAA | CAI | CAH | CAJ | 179.2° | 179.8° |
| FAA | CAI | CAL | H9 | 0.5° | 0.0° |
| CAI | CAH | CAF | NAC | 2.9° | 0.2° |
| CAI | CAH | CAF | CAJ | 179.6° | 179.8° |
| CAI | CAH | CAJ | CAK | 0.4° | 0.3° |
| CAI | CAH | CAF | CAD | 176.8° | 179.7° |
| CAI | CAH | CAJ | H8 | 179.6° | 179.7° |
| CAH | CAI | CAL | H9 | 179.8° | 180.0° |
| CAM | CAK | CAJ | CAH | 0.4° | 0.0° |
| CAM | CAK | FAB | CAJ | 179.7° | 180.0° |
| CAM | CAK | CAJ | H8 | 179.6° | 180.0° |
| CAK | CAM | CAL | H9 | 179.8° | 179.7° |
| NAC | CAF | CAH | CAD | 179.7° | 179.9° |
| NAC | CAF | CAH | CAJ | 176.7° | 180.0° |
| CAF | NAC | CAG | CAE | 19.4° | 16.3° |
| NAC | CAF | CAD | CAE | 19.9° | 16.1° |
| NAC | CAF | CAD | H1 | 99.2° | 102.5° |
| NAC | CAF | CAD | H2 | 139.0° | 134.7° |
| CAF | NAC | CAG | H6 | 138.3° | 135.2° |
| CAF | NAC | CAG | H7 | 99.5° | 102.7° |
| CAG | NAC | CAF | CAH | 179.4° | 179.9° |
| CAG | NAC | CAF | CAD | 0.4° | 0.0° |
| NAC | CAG | CAE | H6 | 118.9° | 119.0° |
| NAC | CAG | CAE | H7 | 118.9° | 119.0° |
| NAC | CAG | CAE | CAD | 29.7° | 24.2° |
| NAC | CAG | CAE | H3 | 89.0° | 93.7° |
| NAC | CAG | CAE | H4 | 148.5° | 142.2° |
| NAC | CAG | H6 | H7 | 123.0° | 122.2° |
| CAF | CAH | CAJ | CAK | 180.0° | 180.0° |
| CAH | CAF | CAD | CAE | 159.8° | 164.0° |
| CAH | CAF | CAD | H1 | 81.1° | 77.4° |
| CAH | CAF | CAD | H2 | 40.7° | 45.4° |
| CAF | CAH | CAJ | H8 | 0.0° | 0.1° |
| CAH | CAJ | CAK | FAB | 179.9° | 180.0° |
| CAH | CAJ | CAK | H8 | 180.0° | 180.0° |
| CAJ | CAH | CAF | CAD | 3.6° | 0.1° |
| FAB | CAK | CAJ | H8 | 0.1° | 0.0° |
| FAB | CAK | CAM | H10 | 0.2° | 0.1° |
| CAJ | CAK | CAM | H10 | 179.9° | 180.0° |
| CAF | CAD | CAE | CAG | 30.3° | 23.8° |
| CAF | CAD | CAE | H1 | 119.1° | 118.6° |
| CAF | CAD | CAE | H2 | 119.0° | 118.8° |
| CAF | CAD | H1 | H2 | 122.6° | 122.9° |
| CAF | CAD | CAE | H3 | 88.5° | 94.1° |
| CAF | CAD | CAE | H4 | 149.1° | 141.8° |
| CAG | CAE | CAD | H3 | 118.8° | 117.9° |
| CAG | CAE | CAD | H4 | 118.8° | 118.0° |
| CAG | CAE | CAD | H1 | 88.8° | 94.9° |
| CAG | CAE | CAD | H2 | 149.4° | 142.5° |
| CAG | CAE | H3 | H4 | 123.5° | 124.2° |
| CAE | CAG | H6 | H7 | 123.1° | 122.1° |
| CAE | CAD | H1 | H2 | 122.7° | 122.6° |
| CAD | CAE | H3 | H4 | 123.5° | 124.2° |
| CAD | CAE | CAG | H6 | 148.6° | 143.2° |
| CAD | CAE | CAG | H7 | 89.2° | 94.8° |
| H1 | CAD | CAE | H3 | 152.4° | 147.3° |
| H1 | CAD | CAE | H4 | 30.0° | 23.1° |
| H2 | CAD | CAE | H3 | 30.6° | 24.7° |
| H2 | CAD | CAE | H4 | 91.9° | 99.5° |
| H3 | CAE | CAG | H6 | 29.9° | 25.2° |
| H3 | CAE | CAG | H7 | 152.0° | 147.3° |
| H4 | CAE | CAG | H6 | 92.6° | 98.8° |
| H4 | CAE | CAG | H7 | 29.6° | 23.2° |
| H9 | CAL | CAM | H10 | 0.2° | 0.1° |
