3RO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAO | sing | 1.74Å | 1.79Å | |
| CAO | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAP | sing | 1.38Å | 1.42Å | Aromatic |
| CAG | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | CAJ | sing | 1.51Å | 1.32Å | |
| CAP | CAH | doub | 1.38Å | 1.42Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.63Å | |
| CAF | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAR | sing | 1.51Å | 1.43Å | |
| OAC | CAT | doub | 1.22Å | 1.25Å | |
| CAR | CAT | sing | 1.47Å | 1.42Å | |
| CAR | CAQ | doub | 1.36Å | 1.36Å | |
| CAT | NAM | sing | 1.35Å | 1.41Å | |
| CAN | OAD | doub | 1.21Å | 1.22Å | |
| CAN | CAQ | sing | 1.48Å | 1.56Å | |
| CAN | OAA | sing | 1.35Å | 1.24Å | |
| CAQ | NAL | sing | 1.38Å | 1.42Å | |
| NAM | CAS | sing | 1.34Å | 1.35Å | |
| NAL | CAS | sing | 1.34Å | 1.40Å | |
| CAS | OAB | doub | 1.22Å | 1.24Å | |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| NAM | H2 | sing | 0.97Å | 1.00Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| NAL | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAO | CAI | 116.3° | 120.0° |
| CL1 | CAO | CAG | 118.8° | 120.0° |
| CAI | CAO | CAG | 124.9° | 120.0° |
| CAO | CAI | CAP | 114.2° | 120.0° |
| CAO | CAI | H8 | 122.9° | 120.0° |
| CAO | CAG | CAF | 119.8° | 120.0° |
| CAO | CAG | H9 | 120.1° | 120.0° |
| CAI | CAP | CAJ | 119.7° | 120.1° |
| CAI | CAP | CAH | 121.8° | 120.0° |
| CAP | CAI | H8 | 122.9° | 119.9° |
| CAG | CAF | CAH | 118.4° | 120.0° |
| CAF | CAG | H9 | 120.1° | 120.0° |
| CAG | CAF | H10 | 120.8° | 120.0° |
| CAJ | CAP | CAH | 118.3° | 120.0° |
| CAP | CAJ | CAK | 113.7° | 109.5° |
| CAP | CAJ | H6 | 108.4° | 109.5° |
| CAP | CAJ | H7 | 108.4° | 109.5° |
| CAP | CAH | CAF | 120.6° | 120.0° |
| CAP | CAH | H11 | 119.7° | 120.0° |
| CAJ | CAK | CAR | 114.1° | 109.5° |
| CAJ | CAK | H4 | 108.3° | 109.5° |
| CAJ | CAK | H5 | 108.3° | 109.5° |
| CAK | CAJ | H6 | 108.4° | 109.5° |
| CAK | CAJ | H7 | 108.4° | 109.4° |
| CAH | CAF | H10 | 120.8° | 120.0° |
| CAF | CAH | H11 | 119.7° | 120.0° |
| CAK | CAR | CAT | 115.8° | 120.9° |
| CAK | CAR | CAQ | 123.3° | 120.8° |
| CAR | CAK | H4 | 108.3° | 109.4° |
| CAR | CAK | H5 | 108.3° | 109.5° |
| OAC | CAT | CAR | 125.2° | 120.5° |
| OAC | CAT | NAM | 118.6° | 120.5° |
| CAT | CAR | CAQ | 120.7° | 118.3° |
| CAR | CAT | NAM | 116.2° | 118.9° |
| CAR | CAQ | CAN | 125.9° | 120.2° |
| CAR | CAQ | NAL | 118.9° | 119.4° |
| CAT | NAM | CAS | 126.0° | 120.4° |
| CAT | NAM | H2 | 117.0° | 119.8° |
| OAD | CAN | CAQ | 114.3° | 120.0° |
| OAD | CAN | OAA | 135.2° | 120.0° |
| CAQ | CAN | OAA | 109.8° | 120.0° |
| CAN | CAQ | NAL | 115.2° | 120.3° |
| CAN | OAA | H1 | 109.5° | 117.0° |
| CAQ | NAL | CAS | 122.8° | 121.2° |
| CAQ | NAL | H12 | 118.6° | 119.4° |
| NAM | CAS | NAL | 115.0° | 121.8° |
| NAM | CAS | OAB | 122.1° | 119.1° |
| CAS | NAM | H2 | 117.0° | 119.8° |
| NAL | CAS | OAB | 122.9° | 119.1° |
| CAS | NAL | H12 | 118.6° | 119.4° |
| H4 | CAK | H5 | 109.4° | 109.5° |
| H6 | CAJ | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAO | CAI | CAG | 177.6° | 179.9° |
| CL1 | CAO | CAI | CAP | 176.5° | 179.9° |
| CL1 | CAO | CAG | CAF | 179.9° | 179.9° |
| CL1 | CAO | CAI | H8 | 3.5° | 0.1° |
| CL1 | CAO | CAG | H9 | 0.0° | 0.1° |
| CAO | CAI | CAP | H8 | 180.0° | 179.9° |
| CAI | CAO | CAG | CAF | 2.4° | 0.0° |
| CAO | CAI | CAP | CAJ | 178.8° | 180.0° |
| CAO | CAI | CAP | CAH | 5.8° | 0.3° |
| CAI | CAO | CAG | H9 | 177.6° | 180.0° |
| CAG | CAO | CAI | CAP | 1.1° | 0.0° |
| CAO | CAG | CAF | H9 | 180.0° | 179.9° |
| CAO | CAG | CAF | CAH | 1.2° | 0.3° |
| CAG | CAO | CAI | H8 | 178.8° | 180.0° |
| CAO | CAG | CAF | H10 | 178.8° | 180.0° |
| CAI | CAP | CAJ | CAH | 175.5° | 179.7° |
| CAI | CAP | CAJ | CAK | 92.0° | 89.7° |
| CAI | CAP | CAH | CAF | 7.3° | 0.5° |
| CAI | CAP | CAJ | H6 | 147.3° | 150.3° |
| CAI | CAP | CAJ | H7 | 28.6° | 30.2° |
| CAI | CAP | CAH | H11 | 172.8° | 179.7° |
| CAG | CAF | CAH | CAP | 3.4° | 0.5° |
| CAG | CAF | CAH | H10 | 180.0° | 179.7° |
| CAG | CAF | CAH | H11 | 176.6° | 179.7° |
| CAP | CAJ | CAK | H6 | 120.6° | 120.0° |
| CAP | CAJ | CAK | H7 | 120.6° | 120.0° |
| CAJ | CAP | CAH | CAF | 177.3° | 179.7° |
| CAP | CAJ | CAK | CAR | 78.3° | 180.0° |
| CAP | CAJ | CAK | H4 | 161.0° | 60.0° |
| CAP | CAJ | CAK | H5 | 42.4° | 60.1° |
| CAP | CAJ | H6 | H7 | 118.1° | 120.0° |
| CAJ | CAP | CAI | H8 | 1.2° | 0.0° |
| CAJ | CAP | CAH | H11 | 2.7° | 0.0° |
| CAH | CAP | CAJ | CAK | 92.5° | 90.0° |
| CAP | CAH | CAF | H11 | 180.0° | 179.7° |
| CAH | CAP | CAJ | H6 | 28.2° | 30.0° |
| CAH | CAP | CAJ | H7 | 146.9° | 150.0° |
| CAH | CAP | CAI | H8 | 174.1° | 179.8° |
| CAP | CAH | CAF | H10 | 176.6° | 179.7° |
| CAJ | CAK | CAR | H4 | 120.7° | 120.0° |
| CAJ | CAK | CAR | H5 | 120.7° | 120.0° |
| CAJ | CAK | CAR | CAT | 74.4° | 88.2° |
| CAJ | CAK | CAR | CAQ | 101.1° | 91.3° |
| CAJ | CAK | H4 | H5 | 117.9° | 120.0° |
| CAK | CAJ | H6 | H7 | 118.1° | 120.0° |
| CAH | CAF | CAG | H9 | 178.8° | 179.8° |
| CAK | CAR | CAT | OAC | 2.2° | 0.2° |
| CAK | CAR | CAT | CAQ | 175.6° | 179.5° |
| CAK | CAR | CAT | NAM | 177.6° | 180.0° |
| CAK | CAR | CAQ | CAN | 0.2° | 0.3° |
| CAK | CAR | CAQ | NAL | 180.0° | 180.0° |
| CAR | CAK | H4 | H5 | 117.9° | 120.0° |
| CAR | CAK | CAJ | H6 | 42.3° | 60.0° |
| CAR | CAK | CAJ | H7 | 161.1° | 60.0° |
| OAC | CAT | CAR | NAM | 179.8° | 179.8° |
| OAC | CAT | CAR | CAQ | 177.8° | 179.8° |
| OAC | CAT | NAM | CAS | 179.3° | 180.0° |
| OAC | CAT | NAM | H2 | 0.7° | 0.0° |
| CAT | CAR | CAQ | CAN | 175.4° | 179.8° |
| CAT | CAR | CAQ | NAL | 4.7° | 0.5° |
| CAR | CAT | NAM | CAS | 0.5° | 0.2° |
| CAR | CAT | NAM | H2 | 179.5° | 179.8° |
| CAT | CAR | CAK | H4 | 46.3° | 31.8° |
| CAT | CAR | CAK | H5 | 164.9° | 151.9° |
| CAQ | CAR | CAT | NAM | 2.0° | 0.5° |
| CAR | CAQ | CAN | OAD | 56.6° | 6.4° |
| CAR | CAQ | CAN | NAL | 179.9° | 179.7° |
| CAR | CAQ | CAN | OAA | 131.3° | 173.7° |
| CAR | CAQ | NAL | CAS | 6.3° | 0.3° |
| CAQ | CAR | CAK | H4 | 138.2° | 148.7° |
| CAQ | CAR | CAK | H5 | 19.6° | 28.6° |
| CAR | CAQ | NAL | H12 | 173.7° | 179.7° |
| CAT | NAM | CAS | H2 | 180.0° | 180.0° |
| CAT | NAM | CAS | NAL | 1.8° | 0.1° |
| CAT | NAM | CAS | OAB | 178.8° | 180.0° |
| OAD | CAN | CAQ | OAA | 172.1° | 180.0° |
| OAD | CAN | CAQ | NAL | 123.3° | 174.0° |
| OAD | CAN | OAA | H1 | 0.0° | 0.0° |
| CAN | CAQ | NAL | CAS | 173.9° | 180.0° |
| CAQ | CAN | OAA | H1 | 169.8° | 180.0° |
| CAN | CAQ | NAL | H12 | 6.1° | 0.0° |
| OAA | CAN | CAQ | NAL | 48.8° | 6.0° |
| CAQ | NAL | CAS | NAM | 4.6° | 0.0° |
| CAQ | NAL | CAS | H12 | 180.0° | 180.0° |
| CAQ | NAL | CAS | OAB | 176.0° | 180.0° |
| NAM | CAS | NAL | OAB | 179.4° | 180.0° |
| NAM | CAS | NAL | H12 | 175.3° | 180.0° |
| NAL | CAS | NAM | H2 | 178.2° | 179.9° |
| OAB | CAS | NAM | H2 | 1.2° | 0.0° |
| OAB | CAS | NAL | H12 | 4.0° | 0.0° |
| H4 | CAK | CAJ | H6 | 78.4° | 180.0° |
| H4 | CAK | CAJ | H7 | 40.4° | 60.0° |
| H5 | CAK | CAJ | H6 | 163.0° | 60.0° |
| H5 | CAK | CAJ | H7 | 78.2° | 180.0° |
| H9 | CAG | CAF | H10 | 1.2° | 0.0° |
| H10 | CAF | CAH | H11 | 3.4° | 0.0° |
