2RO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAW | sing | 1.53Å | 1.57Å | |
| CAK | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAW | sing | 1.53Å | 1.57Å | |
| CAI | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | CAW | sing | 1.51Å | 1.48Å | |
| CAR | CAJ | doub | 1.38Å | 1.42Å | Aromatic |
| CAW | CAC | sing | 1.53Å | 1.58Å | |
| CAQ | CAL | sing | 1.51Å | 1.44Å | |
| CAQ | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.53Å | 1.56Å | |
| CAJ | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAT | sing | 1.51Å | 1.38Å | |
| OAF | CAV | doub | 1.22Å | 1.25Å | |
| CAT | CAV | sing | 1.47Å | 1.43Å | |
| CAT | CAS | doub | 1.36Å | 1.41Å | |
| CAV | NAO | sing | 1.35Å | 1.42Å | |
| OAD | CAP | doub | 1.21Å | 1.25Å | |
| CAS | CAP | sing | 1.48Å | 1.44Å | |
| CAS | NAN | sing | 1.38Å | 1.42Å | |
| CAP | OAG | sing | 1.35Å | 1.26Å | |
| NAO | CAU | sing | 1.34Å | 1.38Å | |
| NAN | CAU | sing | 1.34Å | 1.40Å | |
| CAU | OAE | doub | 1.22Å | 1.24Å | |
| OAG | H1 | sing | 0.97Å | 0.95Å | |
| NAN | H2 | sing | 0.97Å | 1.00Å | |
| NAO | H3 | sing | 0.97Å | 1.00Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| CAK | H19 | sing | 1.08Å | 1.08Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAW | CAB | 109.1° | 109.4° |
| CAA | CAW | CAR | 112.8° | 109.5° |
| CAA | CAW | CAC | 107.7° | 109.5° |
| CAW | CAA | H16 | 109.5° | 109.5° |
| CAW | CAA | H17 | 109.5° | 109.5° |
| CAW | CAA | H18 | 109.5° | 109.5° |
| CAI | CAK | CAR | 121.8° | 120.0° |
| CAK | CAI | CAQ | 122.9° | 120.0° |
| CAI | CAK | H19 | 119.1° | 119.9° |
| CAK | CAI | H20 | 118.5° | 120.0° |
| CAK | CAR | CAW | 128.6° | 120.0° |
| CAK | CAR | CAJ | 114.9° | 120.0° |
| CAR | CAK | H19 | 119.1° | 120.0° |
| CAB | CAW | CAR | 112.8° | 109.4° |
| CAB | CAW | CAC | 105.6° | 109.5° |
| CAW | CAB | H10 | 109.5° | 109.4° |
| CAW | CAB | H11 | 109.5° | 109.4° |
| CAW | CAB | H12 | 109.5° | 109.5° |
| CAI | CAQ | CAL | 124.8° | 120.0° |
| CAI | CAQ | CAH | 116.1° | 120.0° |
| CAQ | CAI | H20 | 118.6° | 120.0° |
| CAW | CAR | CAJ | 116.4° | 120.1° |
| CAR | CAW | CAC | 108.4° | 109.5° |
| CAR | CAJ | CAH | 122.3° | 120.0° |
| CAR | CAJ | H9 | 118.9° | 120.0° |
| CAW | CAC | H13 | 109.5° | 109.5° |
| CAW | CAC | H14 | 109.5° | 109.5° |
| CAW | CAC | H15 | 109.5° | 109.5° |
| CAL | CAQ | CAH | 119.0° | 120.0° |
| CAQ | CAL | CAM | 103.9° | 109.5° |
| CAQ | CAL | H6 | 110.9° | 109.5° |
| CAQ | CAL | H7 | 110.8° | 109.4° |
| CAQ | CAH | CAJ | 122.0° | 120.0° |
| CAQ | CAH | H8 | 119.0° | 120.0° |
| CAL | CAM | CAT | 109.3° | 109.5° |
| CAL | CAM | H4 | 109.5° | 109.5° |
| CAL | CAM | H5 | 109.5° | 109.5° |
| CAM | CAL | H6 | 110.9° | 109.5° |
| CAM | CAL | H7 | 110.9° | 109.5° |
| CAJ | CAH | H8 | 119.0° | 120.0° |
| CAH | CAJ | H9 | 118.9° | 120.0° |
| CAM | CAT | CAV | 122.9° | 120.8° |
| CAM | CAT | CAS | 119.0° | 120.8° |
| CAT | CAM | H4 | 109.5° | 109.4° |
| CAT | CAM | H5 | 109.5° | 109.5° |
| OAF | CAV | CAT | 124.2° | 120.6° |
| OAF | CAV | NAO | 116.3° | 120.6° |
| CAV | CAT | CAS | 118.0° | 118.4° |
| CAT | CAV | NAO | 119.4° | 118.8° |
| CAT | CAS | CAP | 124.3° | 120.3° |
| CAT | CAS | NAN | 120.3° | 119.3° |
| CAV | NAO | CAU | 122.4° | 120.4° |
| CAV | NAO | H3 | 118.8° | 119.8° |
| OAD | CAP | CAS | 123.1° | 120.0° |
| OAD | CAP | OAG | 120.1° | 120.0° |
| CAP | CAS | NAN | 114.8° | 120.3° |
| CAS | CAP | OAG | 116.8° | 120.0° |
| CAS | NAN | CAU | 121.7° | 121.2° |
| CAS | NAN | H2 | 119.1° | 119.4° |
| CAP | OAG | H1 | 109.5° | 117.0° |
| NAO | CAU | NAN | 117.8° | 121.7° |
| NAO | CAU | OAE | 119.9° | 119.1° |
| CAU | NAO | H3 | 118.8° | 119.8° |
| NAN | CAU | OAE | 122.3° | 119.2° |
| CAU | NAN | H2 | 119.2° | 119.4° |
| H4 | CAM | H5 | 109.5° | 109.5° |
| H6 | CAL | H7 | 109.4° | 109.5° |
| H10 | CAB | H11 | 109.5° | 109.5° |
| H10 | CAB | H12 | 109.4° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.5° | 109.4° |
| H13 | CAC | H15 | 109.5° | 109.5° |
| H14 | CAC | H15 | 109.5° | 109.4° |
| H16 | CAA | H17 | 109.5° | 109.4° |
| H16 | CAA | H18 | 109.4° | 109.5° |
| H17 | CAA | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAW | CAR | CAK | 9.6° | 0.0° |
| CAA | CAW | CAB | CAR | 126.2° | 120.0° |
| CAA | CAW | CAB | CAC | 115.5° | 120.0° |
| CAA | CAW | CAR | CAC | 119.2° | 120.0° |
| CAA | CAW | CAR | CAJ | 174.9° | 180.0° |
| CAA | CAW | CAB | H10 | 180.0° | 180.0° |
| CAA | CAW | CAB | H11 | 60.0° | 60.0° |
| CAA | CAW | CAB | H12 | 60.0° | 60.0° |
| CAA | CAW | CAC | H13 | 180.0° | 60.0° |
| CAA | CAW | CAC | H14 | 60.0° | 60.0° |
| CAA | CAW | CAC | H15 | 60.0° | 179.9° |
| CAW | CAA | H16 | H17 | 120.0° | 120.0° |
| CAW | CAA | H16 | H18 | 120.0° | 120.0° |
| CAW | CAA | H17 | H18 | 120.0° | 120.1° |
| CAI | CAK | CAR | H19 | 180.0° | 179.4° |
| CAK | CAI | CAQ | H20 | 180.0° | 179.5° |
| CAI | CAK | CAR | CAW | 177.2° | 179.7° |
| CAI | CAK | CAR | CAJ | 1.6° | 0.2° |
| CAK | CAI | CAQ | CAL | 179.0° | 179.7° |
| CAK | CAI | CAQ | CAH | 1.4° | 0.6° |
| CAK | CAR | CAW | CAB | 133.9° | 120.0° |
| CAR | CAK | CAI | CAQ | 0.0° | 0.5° |
| CAK | CAR | CAW | CAJ | 175.5° | 180.0° |
| CAK | CAR | CAW | CAC | 109.5° | 120.0° |
| CAK | CAR | CAJ | CAH | 1.9° | 0.0° |
| CAK | CAR | CAJ | H9 | 178.1° | 180.0° |
| CAR | CAK | CAI | H20 | 180.0° | 179.9° |
| CAB | CAW | CAR | CAC | 116.6° | 120.0° |
| CAB | CAW | CAR | CAJ | 50.7° | 60.0° |
| CAW | CAB | H10 | H11 | 120.0° | 119.9° |
| CAW | CAB | H10 | H12 | 120.0° | 120.0° |
| CAW | CAB | H11 | H12 | 120.0° | 120.0° |
| CAB | CAW | CAC | H13 | 63.5° | 180.0° |
| CAB | CAW | CAC | H14 | 176.5° | 60.0° |
| CAB | CAW | CAC | H15 | 56.5° | 60.0° |
| CAB | CAW | CAA | H16 | 180.0° | 60.0° |
| CAB | CAW | CAA | H17 | 60.0° | 60.0° |
| CAB | CAW | CAA | H18 | 60.0° | 180.0° |
| CAI | CAQ | CAL | CAH | 177.5° | 179.7° |
| CAI | CAQ | CAL | CAM | 90.8° | 90.3° |
| CAI | CAQ | CAH | CAJ | 1.2° | 0.3° |
| CAI | CAQ | CAL | H6 | 150.0° | 149.7° |
| CAI | CAQ | CAL | H7 | 28.3° | 29.8° |
| CAI | CAQ | CAH | H8 | 178.8° | 179.8° |
| CAQ | CAI | CAK | H19 | 180.0° | 180.0° |
| CAW | CAR | CAJ | CAH | 177.9° | 180.0° |
| CAW | CAR | CAJ | H9 | 2.1° | 0.0° |
| CAR | CAW | CAB | H10 | 53.7° | 60.0° |
| CAR | CAW | CAB | H11 | 173.8° | 180.0° |
| CAR | CAW | CAB | H12 | 66.2° | 60.0° |
| CAR | CAW | CAC | H13 | 57.6° | 60.1° |
| CAR | CAW | CAC | H14 | 62.3° | 180.0° |
| CAR | CAW | CAC | H15 | 177.7° | 60.0° |
| CAR | CAW | CAA | H16 | 53.8° | 60.0° |
| CAR | CAW | CAA | H17 | 66.2° | 180.0° |
| CAR | CAW | CAA | H18 | 173.8° | 60.0° |
| CAW | CAR | CAK | H19 | 2.8° | 0.3° |
| CAJ | CAR | CAW | CAC | 65.9° | 60.0° |
| CAR | CAJ | CAH | CAQ | 0.5° | 0.0° |
| CAR | CAJ | CAH | H9 | 180.0° | 180.0° |
| CAR | CAJ | CAH | H8 | 179.6° | 179.9° |
| CAJ | CAR | CAK | H19 | 178.4° | 179.7° |
| CAC | CAW | CAB | H10 | 64.5° | 60.0° |
| CAC | CAW | CAB | H11 | 55.5° | 60.0° |
| CAC | CAW | CAB | H12 | 175.5° | 180.0° |
| CAW | CAC | H13 | H14 | 120.0° | 120.0° |
| CAW | CAC | H13 | H15 | 120.0° | 120.1° |
| CAW | CAC | H14 | H15 | 120.0° | 120.0° |
| CAC | CAW | CAA | H16 | 65.8° | 180.0° |
| CAC | CAW | CAA | H17 | 174.2° | 60.0° |
| CAC | CAW | CAA | H18 | 54.2° | 60.0° |
| CAQ | CAL | CAM | H6 | 119.1° | 120.0° |
| CAQ | CAL | CAM | H7 | 119.1° | 120.0° |
| CAL | CAQ | CAH | CAJ | 178.9° | 180.0° |
| CAQ | CAL | CAM | CAT | 84.2° | 180.0° |
| CAQ | CAL | CAM | H4 | 155.8° | 60.0° |
| CAQ | CAL | CAM | H5 | 35.8° | 60.0° |
| CAQ | CAL | H6 | H7 | 122.6° | 120.0° |
| CAL | CAQ | CAH | H8 | 1.1° | 0.1° |
| CAL | CAQ | CAI | H20 | 1.0° | 0.2° |
| CAH | CAQ | CAL | CAM | 86.7° | 90.0° |
| CAQ | CAH | CAJ | H8 | 180.0° | 179.9° |
| CAH | CAQ | CAL | H6 | 32.5° | 30.0° |
| CAH | CAQ | CAL | H7 | 154.2° | 150.0° |
| CAQ | CAH | CAJ | H9 | 179.5° | 179.9° |
| CAH | CAQ | CAI | H20 | 178.6° | 179.9° |
| CAL | CAM | CAT | H4 | 120.0° | 120.0° |
| CAL | CAM | CAT | H5 | 120.0° | 120.0° |
| CAL | CAM | CAT | CAV | 59.4° | 88.1° |
| CAL | CAM | CAT | CAS | 122.2° | 91.3° |
| CAL | CAM | H4 | H5 | 120.1° | 120.0° |
| CAM | CAL | H6 | H7 | 122.6° | 120.0° |
| CAM | CAT | CAV | OAF | 1.2° | 0.3° |
| CAM | CAT | CAV | CAS | 178.4° | 179.5° |
| CAM | CAT | CAV | NAO | 179.3° | 180.0° |
| CAM | CAT | CAS | CAP | 5.3° | 0.3° |
| CAM | CAT | CAS | NAN | 176.2° | 180.0° |
| CAT | CAM | H4 | H5 | 120.1° | 120.0° |
| CAT | CAM | CAL | H6 | 35.0° | 60.0° |
| CAT | CAM | CAL | H7 | 156.7° | 60.0° |
| OAF | CAV | CAT | NAO | 179.5° | 179.7° |
| OAF | CAV | CAT | CAS | 179.7° | 179.7° |
| OAF | CAV | NAO | CAU | 176.1° | 180.0° |
| OAF | CAV | NAO | H3 | 3.8° | 0.1° |
| CAV | CAT | CAS | CAP | 176.2° | 179.7° |
| CAV | CAT | CAS | NAN | 5.3° | 0.6° |
| CAT | CAV | NAO | CAU | 3.4° | 0.3° |
| CAT | CAV | NAO | H3 | 176.6° | 179.8° |
| CAV | CAT | CAM | H4 | 60.6° | 31.9° |
| CAV | CAT | CAM | H5 | 179.3° | 151.9° |
| CAS | CAT | CAV | NAO | 0.8° | 0.6° |
| CAT | CAS | CAP | OAD | 52.9° | 6.3° |
| CAT | CAS | CAP | NAN | 171.4° | 179.7° |
| CAT | CAS | CAP | OAG | 126.4° | 173.4° |
| CAT | CAS | NAN | CAU | 5.9° | 0.3° |
| CAT | CAS | NAN | H2 | 174.1° | 179.7° |
| CAS | CAT | CAM | H4 | 117.8° | 148.7° |
| CAS | CAT | CAM | H5 | 2.2° | 28.7° |
| CAV | NAO | CAU | H3 | 180.0° | 179.9° |
| CAV | NAO | CAU | NAN | 3.0° | 0.0° |
| CAV | NAO | CAU | OAE | 176.9° | 180.0° |
| OAD | CAP | CAS | OAG | 179.3° | 179.7° |
| OAD | CAP | CAS | NAN | 135.7° | 174.0° |
| OAD | CAP | OAG | H1 | 0.0° | 0.1° |
| CAP | CAS | NAN | CAU | 177.6° | 180.0° |
| CAS | CAP | OAG | H1 | 179.3° | 179.8° |
| CAP | CAS | NAN | H2 | 2.3° | 0.0° |
| NAN | CAS | CAP | OAG | 45.0° | 6.3° |
| CAS | NAN | CAU | NAO | 1.6° | 0.0° |
| CAS | NAN | CAU | H2 | 180.0° | 180.0° |
| CAS | NAN | CAU | OAE | 178.5° | 180.0° |
| NAO | CAU | NAN | OAE | 179.9° | 180.0° |
| NAO | CAU | NAN | H2 | 178.4° | 180.0° |
| NAN | CAU | NAO | H3 | 177.0° | 179.9° |
| OAE | CAU | NAN | H2 | 1.5° | 0.0° |
| OAE | CAU | NAO | H3 | 3.1° | 0.1° |
| H4 | CAM | CAL | H6 | 85.1° | 180.0° |
| H4 | CAM | CAL | H7 | 36.7° | 60.0° |
| H5 | CAM | CAL | H6 | 154.9° | 60.0° |
| H5 | CAM | CAL | H7 | 83.3° | 180.0° |
| H8 | CAH | CAJ | H9 | 0.4° | 0.0° |
| H10 | CAB | H11 | H12 | 120.0° | 120.1° |
| H13 | CAC | H14 | H15 | 120.0° | 120.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
| H19 | CAK | CAI | H20 | 0.0° | 0.5° |
