4LR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | PAJ | doub | 1.48Å | 1.47Å | |
| OAE | PAJ | sing | 1.61Å | 1.62Å | |
| PAJ | OAD | sing | 1.61Å | 1.51Å | |
| PAJ | OAH | sing | 1.61Å | 1.58Å | |
| CAG | OAH | sing | 1.43Å | 1.48Å | |
| CAG | CAF | sing | 1.51Å | 1.52Å | |
| CAF | CAI | doub | 1.31Å | 1.46Å | |
| CAB | CAI | sing | 1.51Å | 1.55Å | |
| CAI | CAA | sing | 1.51Å | 1.54Å | |
| OAD | H1 | sing | 0.97Å | 0.95Å | |
| OAE | H2 | sing | 0.97Å | 0.95Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAA | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | PAJ | OAE | 101.5° | 109.5° |
| OAC | PAJ | OAD | 120.7° | 109.5° |
| OAC | PAJ | OAH | 113.6° | 109.5° |
| OAE | PAJ | OAD | 111.3° | 109.5° |
| OAE | PAJ | OAH | 101.5° | 109.4° |
| PAJ | OAE | H2 | 109.5° | 114.0° |
| OAD | PAJ | OAH | 106.6° | 109.4° |
| PAJ | OAD | H1 | 109.5° | 114.0° |
| PAJ | OAH | CAG | 116.0° | 123.0° |
| OAH | CAG | CAF | 99.7° | 109.5° |
| OAH | CAG | H3 | 111.9° | 109.5° |
| OAH | CAG | H4 | 111.8° | 109.4° |
| CAG | CAF | CAI | 122.3° | 120.0° |
| CAF | CAG | H3 | 111.8° | 109.5° |
| CAF | CAG | H4 | 111.9° | 109.4° |
| CAG | CAF | H5 | 118.8° | 120.1° |
| CAF | CAI | CAB | 117.8° | 120.0° |
| CAF | CAI | CAA | 120.1° | 120.0° |
| CAI | CAF | H5 | 118.9° | 120.0° |
| CAB | CAI | CAA | 121.6° | 120.0° |
| CAI | CAB | H6 | 109.5° | 109.5° |
| CAI | CAB | H7 | 109.5° | 109.4° |
| CAI | CAB | H8 | 109.5° | 109.5° |
| CAI | CAA | H9 | 109.5° | 109.5° |
| CAI | CAA | H10 | 109.5° | 109.5° |
| CAI | CAA | H11 | 109.5° | 109.5° |
| H3 | CAG | H4 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.5° |
| H9 | CAA | H10 | 109.4° | 109.4° |
| H9 | CAA | H11 | 109.5° | 109.4° |
| H10 | CAA | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | PAJ | OAE | OAD | 129.6° | 120.1° |
| OAC | PAJ | OAE | OAH | 117.3° | 120.0° |
| OAC | PAJ | OAD | OAH | 131.5° | 120.0° |
| OAC | PAJ | OAH | CAG | 49.7° | 54.9° |
| OAC | PAJ | OAD | H1 | 0.0° | 180.0° |
| OAC | PAJ | OAE | H2 | 0.0° | 60.0° |
| OAE | PAJ | OAD | OAH | 109.9° | 119.9° |
| OAE | PAJ | OAH | CAG | 58.4° | 175.0° |
| OAE | PAJ | OAD | H1 | 118.7° | 59.9° |
| OAD | PAJ | OAH | CAG | 175.0° | 65.1° |
| OAD | PAJ | OAE | H2 | 129.6° | 60.0° |
| PAJ | OAH | CAG | CAF | 156.1° | 180.0° |
| OAH | PAJ | OAD | H1 | 131.5° | 60.0° |
| OAH | PAJ | OAE | H2 | 117.3° | 180.0° |
| PAJ | OAH | CAG | H3 | 85.5° | 60.0° |
| PAJ | OAH | CAG | H4 | 37.7° | 60.1° |
| OAH | CAG | CAF | H3 | 118.4° | 120.0° |
| OAH | CAG | CAF | H4 | 118.4° | 119.9° |
| OAH | CAG | CAF | CAI | 107.5° | 135.9° |
| OAH | CAG | H3 | H4 | 124.6° | 120.0° |
| OAH | CAG | CAF | H5 | 72.5° | 44.1° |
| CAG | CAF | CAI | H5 | 180.0° | 180.0° |
| CAG | CAF | CAI | CAB | 3.4° | 172.9° |
| CAG | CAF | CAI | CAA | 174.9° | 7.1° |
| CAF | CAG | H3 | H4 | 124.6° | 120.0° |
| CAF | CAI | CAB | CAA | 171.3° | 180.0° |
| CAI | CAF | CAG | H3 | 10.9° | 15.9° |
| CAI | CAF | CAG | H4 | 134.1° | 104.2° |
| CAF | CAI | CAB | H6 | 180.0° | 90.0° |
| CAF | CAI | CAB | H7 | 60.0° | 150.0° |
| CAF | CAI | CAB | H8 | 60.0° | 30.0° |
| CAF | CAI | CAA | H9 | 180.0° | 5.4° |
| CAF | CAI | CAA | H10 | 60.0° | 125.4° |
| CAF | CAI | CAA | H11 | 60.0° | 114.6° |
| CAB | CAI | CAF | H5 | 176.6° | 7.1° |
| CAI | CAB | H6 | H7 | 120.0° | 119.9° |
| CAI | CAB | H6 | H8 | 120.0° | 120.0° |
| CAI | CAB | H7 | H8 | 120.0° | 120.0° |
| CAB | CAI | CAA | H9 | 8.9° | 174.6° |
| CAB | CAI | CAA | H10 | 111.1° | 54.7° |
| CAB | CAI | CAA | H11 | 128.9° | 65.4° |
| CAA | CAI | CAF | H5 | 5.1° | 172.9° |
| CAA | CAI | CAB | H6 | 8.7° | 90.0° |
| CAA | CAI | CAB | H7 | 128.7° | 30.0° |
| CAA | CAI | CAB | H8 | 111.3° | 150.0° |
| CAI | CAA | H9 | H10 | 120.0° | 120.0° |
| CAI | CAA | H9 | H11 | 120.0° | 120.0° |
| CAI | CAA | H10 | H11 | 120.0° | 120.1° |
| H3 | CAG | CAF | H5 | 169.2° | 164.1° |
| H4 | CAG | CAF | H5 | 45.9° | 75.9° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H9 | CAA | H10 | H11 | 120.0° | 119.9° |
