0RO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAK | sing | 1.53Å | 1.54Å | |
| CAI | NAW | sing | 1.47Å | 1.52Å | |
| CAK | NAX | sing | 1.47Å | 1.51Å | |
| NAM | CAL | sing | 1.44Å | 1.52Å | |
| NAM | CAR | doub | 1.28Å | 1.35Å | |
| CAA | CAF | sing | 1.53Å | 1.52Å | |
| N1 | C2 | doub | 1.32Å | 1.41Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| NAX | C6 | sing | 1.38Å | 1.37Å | |
| NAX | CAJ | sing | 1.47Å | 1.49Å | |
| C2 | N3 | sing | 1.31Å | 1.38Å | Aromatic |
| NAW | CAR | sing | 1.38Å | 1.33Å | |
| NAW | CAH | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.42Å | 1.40Å | Aromatic |
| CAL | CAY | sing | 1.54Å | 1.53Å | |
| CAR | SAP | sing | 1.77Å | 1.69Å | |
| CAJ | CAH | sing | 1.53Å | 1.55Å | |
| N3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | CAE | sing | 1.45Å | 1.37Å | Aromatic |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| C4 | SAQ | sing | 1.76Å | 1.63Å | Aromatic |
| CAE | CAS | doub | 1.32Å | 1.36Å | Aromatic |
| CAC | CAY | sing | 1.53Å | 1.52Å | |
| CAS | SAQ | sing | 1.75Å | 1.72Å | Aromatic |
| CAS | CAG | sing | 1.51Å | 1.55Å | |
| CAY | SAP | sing | 1.82Å | 1.77Å | |
| CAY | CAB | sing | 1.53Å | 1.53Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.09Å | 1.10Å | |
| CAJ | H19 | sing | 1.09Å | 1.10Å | |
| CAJ | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| CAE | H22 | sing | 1.08Å | 1.08Å | |
| CAG | H23 | sing | 1.09Å | 1.10Å | |
| CAG | H24 | sing | 1.09Å | 1.10Å | |
| CAF | H25 | sing | 1.09Å | 1.10Å | |
| CAF | H26 | sing | 1.09Å | 1.10Å | |
| CAA | H27 | sing | 1.09Å | 1.10Å | |
| CAA | H28 | sing | 1.09Å | 1.10Å | |
| CAA | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAI | NAW | 107.2° | 108.5° |
| CAI | CAK | NAX | 109.1° | 109.3° |
| CAK | CAI | H13 | 110.0° | 109.7° |
| CAK | CAI | H14 | 110.0° | 109.6° |
| CAI | CAK | H15 | 109.6° | 109.5° |
| CAI | CAK | H16 | 109.6° | 109.5° |
| CAI | NAW | CAR | 120.4° | 120.9° |
| CAI | NAW | CAH | 120.9° | 118.2° |
| NAW | CAI | H13 | 110.0° | 109.6° |
| NAW | CAI | H14 | 110.0° | 109.6° |
| CAK | NAX | C6 | 118.8° | 111.0° |
| CAK | NAX | CAJ | 119.6° | 111.4° |
| NAX | CAK | H15 | 109.6° | 109.5° |
| NAX | CAK | H16 | 109.6° | 109.5° |
| CAL | NAM | CAR | 111.8° | 119.9° |
| NAM | CAL | CAY | 108.9° | 111.3° |
| NAM | CAL | H7 | 109.6° | 109.2° |
| NAM | CAL | H8 | 109.6° | 109.1° |
| NAM | CAR | NAW | 124.3° | 125.1° |
| NAM | CAR | SAP | 115.0° | 109.9° |
| CAA | CAF | CAG | 112.9° | 109.5° |
| CAA | CAF | H25 | 108.6° | 109.4° |
| CAA | CAF | H26 | 108.6° | 109.5° |
| CAF | CAA | H27 | 109.5° | 109.5° |
| CAF | CAA | H28 | 109.5° | 109.5° |
| CAF | CAA | H29 | 109.5° | 109.5° |
| C2 | N1 | C6 | 119.0° | 121.2° |
| N1 | C2 | N3 | 120.3° | 122.2° |
| N1 | C2 | H21 | 119.9° | 118.9° |
| N1 | C6 | NAX | 110.8° | 120.5° |
| N1 | C6 | C5 | 121.2° | 119.0° |
| C6 | NAX | CAJ | 120.7° | 111.1° |
| NAX | C6 | C5 | 128.0° | 120.5° |
| NAX | CAJ | CAH | 109.1° | 109.3° |
| NAX | CAJ | H19 | 109.6° | 109.6° |
| NAX | CAJ | H20 | 109.6° | 109.4° |
| C2 | N3 | C4 | 120.1° | 121.0° |
| N3 | C2 | H21 | 119.8° | 118.9° |
| CAR | NAW | CAH | 118.3° | 120.8° |
| NAW | CAR | SAP | 120.7° | 125.0° |
| NAW | CAH | CAJ | 109.7° | 108.5° |
| NAW | CAH | H17 | 109.4° | 109.6° |
| NAW | CAH | H18 | 109.4° | 109.7° |
| C6 | C5 | C4 | 118.0° | 117.5° |
| C6 | C5 | CAE | 131.7° | 130.5° |
| CAL | CAY | CAC | 112.0° | 110.8° |
| CAL | CAY | SAP | 105.1° | 103.2° |
| CAL | CAY | CAB | 110.2° | 110.7° |
| CAY | CAL | H7 | 109.6° | 109.1° |
| CAY | CAL | H8 | 109.6° | 109.1° |
| CAR | SAP | CAY | 94.8° | 95.7° |
| CAJ | CAH | H17 | 109.4° | 109.6° |
| CAJ | CAH | H18 | 109.4° | 109.8° |
| CAH | CAJ | H19 | 109.6° | 109.5° |
| CAH | CAJ | H20 | 109.6° | 109.5° |
| N3 | C4 | C5 | 121.3° | 119.1° |
| N3 | C4 | SAQ | 125.4° | 131.2° |
| C4 | C5 | CAE | 110.2° | 112.0° |
| C5 | C4 | SAQ | 113.2° | 109.6° |
| C5 | CAE | CAS | 114.1° | 114.9° |
| C5 | CAE | H22 | 122.9° | 122.6° |
| CAF | CAG | CAS | 108.2° | 109.5° |
| CAF | CAG | H23 | 109.8° | 109.5° |
| CAF | CAG | H24 | 109.8° | 109.5° |
| CAG | CAF | H25 | 108.6° | 109.5° |
| CAG | CAF | H26 | 108.6° | 109.5° |
| C4 | SAQ | CAS | 92.2° | 92.2° |
| CAE | CAS | SAQ | 110.2° | 111.3° |
| CAE | CAS | CAG | 129.3° | 124.3° |
| CAS | CAE | H22 | 123.0° | 122.6° |
| CAC | CAY | SAP | 111.8° | 110.6° |
| CAC | CAY | CAB | 111.0° | 110.6° |
| CAY | CAC | H4 | 109.5° | 109.5° |
| CAY | CAC | H5 | 109.4° | 109.5° |
| CAY | CAC | H6 | 109.4° | 109.5° |
| SAQ | CAS | CAG | 120.5° | 124.4° |
| CAS | CAG | H23 | 109.8° | 109.4° |
| CAS | CAG | H24 | 109.8° | 109.5° |
| SAP | CAY | CAB | 106.5° | 110.6° |
| CAY | CAB | H1 | 109.5° | 109.5° |
| CAY | CAB | H2 | 109.5° | 109.5° |
| CAY | CAB | H3 | 109.5° | 109.5° |
| H1 | CAB | H2 | 109.5° | 109.4° |
| H1 | CAB | H3 | 109.4° | 109.4° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H4 | CAC | H5 | 109.5° | 109.4° |
| H4 | CAC | H6 | 109.4° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.5° | 109.1° |
| H13 | CAI | H14 | 109.5° | 109.8° |
| H15 | CAK | H16 | 109.4° | 109.5° |
| H17 | CAH | H18 | 109.5° | 109.6° |
| H19 | CAJ | H20 | 109.4° | 109.5° |
| H23 | CAG | H24 | 109.5° | 109.5° |
| H25 | CAF | H26 | 109.5° | 109.5° |
| H27 | CAA | H28 | 109.5° | 109.5° |
| H27 | CAA | H29 | 109.5° | 109.5° |
| H28 | CAA | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAI | NAW | H13 | 119.6° | 119.7° |
| CAK | CAI | NAW | H14 | 119.6° | 119.7° |
| CAI | CAK | NAX | H15 | 120.0° | 120.0° |
| CAI | CAK | NAX | H16 | 120.0° | 119.9° |
| CAI | CAK | NAX | C6 | 174.9° | 172.7° |
| CAI | CAK | NAX | CAJ | 15.8° | 62.9° |
| CAK | CAI | NAW | CAR | 130.3° | 128.8° |
| CAK | CAI | NAW | CAH | 42.8° | 51.5° |
| CAK | CAI | H13 | H14 | 121.1° | 120.5° |
| CAI | CAK | H15 | H16 | 120.2° | 120.1° |
| NAW | CAI | CAK | NAX | 55.6° | 53.8° |
| CAI | NAW | CAR | NAM | 6.8° | 179.7° |
| CAI | NAW | CAR | CAH | 173.3° | 179.7° |
| CAI | NAW | CAR | SAP | 174.0° | 0.3° |
| CAI | NAW | CAH | CAJ | 13.0° | 51.4° |
| NAW | CAI | H13 | H14 | 121.1° | 120.5° |
| NAW | CAI | CAK | H15 | 64.3° | 66.2° |
| NAW | CAI | CAK | H16 | 175.6° | 173.8° |
| CAI | NAW | CAH | H17 | 133.1° | 68.3° |
| CAI | NAW | CAH | H18 | 107.0° | 171.4° |
| CAK | NAX | C6 | N1 | 12.6° | 0.3° |
| CAK | NAX | C6 | CAJ | 169.2° | 124.6° |
| CAK | NAX | C6 | C5 | 166.7° | 180.0° |
| CAK | NAX | CAJ | CAH | 40.2° | 62.8° |
| NAX | CAK | CAI | H13 | 64.0° | 173.5° |
| NAX | CAK | CAI | H14 | 175.3° | 65.9° |
| NAX | CAK | H15 | H16 | 120.2° | 120.1° |
| CAK | NAX | CAJ | H19 | 160.2° | 177.2° |
| CAK | NAX | CAJ | H20 | 79.7° | 57.1° |
| CAL | NAM | CAR | NAW | 179.3° | 180.0° |
| NAM | CAL | CAY | H7 | 119.9° | 120.5° |
| NAM | CAL | CAY | H8 | 119.9° | 120.4° |
| CAL | NAM | CAR | SAP | 0.2° | 0.0° |
| NAM | CAL | CAY | CAC | 100.7° | 118.5° |
| NAM | CAL | CAY | SAP | 21.0° | 0.0° |
| NAM | CAL | CAY | CAB | 135.3° | 118.5° |
| NAM | CAL | H7 | H8 | 120.2° | 119.1° |
| NAM | CAR | NAW | SAP | 179.1° | 180.0° |
| NAM | CAR | NAW | CAH | 179.9° | 0.0° |
| CAR | NAM | CAL | CAY | 14.4° | 0.0° |
| NAM | CAR | SAP | CAY | 11.5° | 0.0° |
| CAR | NAM | CAL | H7 | 134.3° | 120.5° |
| CAR | NAM | CAL | H8 | 105.5° | 120.4° |
| CAA | CAF | CAG | H25 | 120.5° | 120.0° |
| CAA | CAF | CAG | H26 | 120.5° | 120.0° |
| CAA | CAF | CAG | CAS | 69.8° | 180.0° |
| CAA | CAF | CAG | H23 | 170.4° | 60.0° |
| CAA | CAF | CAG | H24 | 50.0° | 60.0° |
| CAA | CAF | H25 | H26 | 118.5° | 120.0° |
| CAF | CAA | H27 | H28 | 120.0° | 120.0° |
| CAF | CAA | H27 | H29 | 120.0° | 120.0° |
| CAF | CAA | H28 | H29 | 120.0° | 120.0° |
| C2 | N1 | C6 | NAX | 177.0° | 180.0° |
| N1 | C2 | N3 | H21 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 3.6° | 0.3° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| N1 | C6 | NAX | C5 | 179.3° | 179.7° |
| N1 | C6 | NAX | CAJ | 156.5° | 124.9° |
| C6 | N1 | C2 | N3 | 3.6° | 0.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.5° |
| N1 | C6 | C5 | CAE | 176.6° | 179.7° |
| C6 | N1 | C2 | H21 | 176.4° | 180.0° |
| C6 | NAX | CAJ | CAH | 128.8° | 172.9° |
| NAX | C6 | C5 | C4 | 179.8° | 179.7° |
| NAX | C6 | C5 | CAE | 2.7° | 0.0° |
| C6 | NAX | CAK | H15 | 65.2° | 67.3° |
| C6 | NAX | CAK | H16 | 54.9° | 52.8° |
| C6 | NAX | CAJ | H19 | 8.9° | 52.8° |
| C6 | NAX | CAJ | H20 | 111.2° | 67.3° |
| NAX | CAJ | CAH | NAW | 54.2° | 53.7° |
| CAJ | NAX | C6 | C5 | 24.2° | 55.4° |
| NAX | CAJ | CAH | H19 | 120.0° | 120.1° |
| NAX | CAJ | CAH | H20 | 120.0° | 119.8° |
| CAJ | NAX | CAK | H15 | 104.1° | 57.1° |
| CAJ | NAX | CAK | H16 | 135.8° | 177.2° |
| NAX | CAJ | CAH | H17 | 174.2° | 66.0° |
| NAX | CAJ | CAH | H18 | 65.8° | 173.5° |
| NAX | CAJ | H19 | H20 | 120.2° | 120.0° |
| C2 | N3 | C4 | C5 | 2.8° | 0.3° |
| C2 | N3 | C4 | SAQ | 178.8° | 180.0° |
| CAR | NAW | CAH | CAJ | 173.8° | 128.8° |
| NAW | CAR | SAP | CAY | 167.7° | 180.0° |
| CAR | NAW | CAI | H13 | 110.1° | 9.1° |
| CAR | NAW | CAI | H14 | 10.7° | 111.5° |
| CAR | NAW | CAH | H17 | 53.7° | 111.5° |
| CAR | NAW | CAH | H18 | 66.2° | 8.9° |
| CAH | NAW | CAR | SAP | 0.7° | 180.0° |
| NAW | CAH | CAJ | H17 | 120.0° | 119.7° |
| NAW | CAH | CAJ | H18 | 120.0° | 119.8° |
| CAH | NAW | CAI | H13 | 76.8° | 171.2° |
| CAH | NAW | CAI | H14 | 162.4° | 68.3° |
| NAW | CAH | H17 | H18 | 119.8° | 120.4° |
| NAW | CAH | CAJ | H19 | 174.2° | 173.8° |
| NAW | CAH | CAJ | H20 | 65.8° | 66.1° |
| C6 | C5 | C4 | N3 | 2.8° | 0.5° |
| C6 | C5 | C4 | CAE | 177.7° | 179.8° |
| C6 | C5 | C4 | SAQ | 179.2° | 179.7° |
| C6 | C5 | CAE | CAS | 179.2° | 179.2° |
| C6 | C5 | CAE | H22 | 0.8° | 0.0° |
| CAL | CAY | SAP | CAR | 18.5° | 0.0° |
| CAL | CAY | CAC | SAP | 117.7° | 113.9° |
| CAL | CAY | CAC | CAB | 123.6° | 123.1° |
| CAL | CAY | SAP | CAB | 116.9° | 118.4° |
| CAL | CAY | CAB | H1 | 180.0° | 175.2° |
| CAL | CAY | CAB | H2 | 60.0° | 64.8° |
| CAL | CAY | CAB | H3 | 60.0° | 55.3° |
| CAL | CAY | CAC | H4 | 180.0° | 55.3° |
| CAL | CAY | CAC | H5 | 60.0° | 64.7° |
| CAL | CAY | CAC | H6 | 60.0° | 175.3° |
| CAY | CAL | H7 | H8 | 120.2° | 119.1° |
| CAR | SAP | CAY | CAC | 103.2° | 118.6° |
| CAR | SAP | CAY | CAB | 135.4° | 118.5° |
| CAJ | CAH | H17 | H18 | 119.9° | 120.5° |
| CAH | CAJ | H19 | H20 | 120.2° | 120.1° |
| N3 | C4 | C5 | SAQ | 176.4° | 179.8° |
| N3 | C4 | C5 | CAE | 179.5° | 179.7° |
| N3 | C4 | SAQ | CAS | 178.9° | 180.0° |
| C4 | N3 | C2 | H21 | 179.6° | 180.0° |
| C4 | C5 | CAE | CAS | 1.9° | 0.6° |
| C5 | C4 | SAQ | CAS | 2.7° | 0.2° |
| C4 | C5 | CAE | H22 | 178.1° | 179.8° |
| CAE | C5 | C4 | SAQ | 3.1° | 0.1° |
| C5 | CAE | CAS | H22 | 180.0° | 179.2° |
| C5 | CAE | CAS | SAQ | 0.0° | 0.7° |
| C5 | CAE | CAS | CAG | 180.0° | 180.0° |
| CAF | CAG | CAS | CAE | 99.8° | 90.0° |
| CAF | CAG | CAS | SAQ | 80.2° | 90.8° |
| CAF | CAG | CAS | H23 | 119.8° | 120.0° |
| CAF | CAG | CAS | H24 | 119.8° | 120.0° |
| CAF | CAG | H23 | H24 | 120.6° | 120.0° |
| CAG | CAF | H25 | H26 | 118.4° | 120.0° |
| CAG | CAF | CAA | H27 | 180.0° | 60.0° |
| CAG | CAF | CAA | H28 | 60.0° | 180.0° |
| CAG | CAF | CAA | H29 | 60.0° | 60.0° |
| C4 | SAQ | CAS | CAE | 1.6° | 0.6° |
| C4 | SAQ | CAS | CAG | 178.5° | 179.9° |
| CAE | CAS | SAQ | CAG | 180.0° | 179.3° |
| CAE | CAS | CAG | H23 | 140.4° | 150.0° |
| CAE | CAS | CAG | H24 | 20.0° | 30.0° |
| CAC | CAY | SAP | CAB | 121.3° | 122.9° |
| CAC | CAY | CAB | H1 | 55.4° | 61.5° |
| CAC | CAY | CAB | H2 | 64.6° | 58.5° |
| CAC | CAY | CAB | H3 | 175.3° | 178.5° |
| CAY | CAC | H4 | H5 | 120.0° | 120.0° |
| CAY | CAC | H4 | H6 | 120.0° | 120.1° |
| CAY | CAC | H5 | H6 | 119.9° | 120.0° |
| CAC | CAY | CAL | H7 | 19.2° | 121.0° |
| CAC | CAY | CAL | H8 | 139.4° | 1.9° |
| SAQ | CAS | CAE | H22 | 180.0° | 179.9° |
| SAQ | CAS | CAG | H23 | 39.6° | 29.2° |
| SAQ | CAS | CAG | H24 | 160.0° | 149.2° |
| CAG | CAS | CAE | H22 | 0.0° | 0.8° |
| CAS | CAG | H23 | H24 | 120.6° | 120.0° |
| CAS | CAG | CAF | H25 | 50.7° | 60.1° |
| CAS | CAG | CAF | H26 | 169.7° | 60.0° |
| SAP | CAY | CAB | H1 | 66.5° | 61.4° |
| SAP | CAY | CAB | H2 | 173.5° | 178.6° |
| SAP | CAY | CAB | H3 | 53.5° | 58.5° |
| SAP | CAY | CAC | H4 | 62.3° | 58.6° |
| SAP | CAY | CAC | H5 | 57.7° | 178.5° |
| SAP | CAY | CAC | H6 | 177.7° | 61.5° |
| SAP | CAY | CAL | H7 | 140.8° | 120.5° |
| SAP | CAY | CAL | H8 | 99.0° | 120.4° |
| CAY | CAB | H1 | H2 | 120.0° | 120.0° |
| CAY | CAB | H1 | H3 | 120.0° | 120.0° |
| CAY | CAB | H2 | H3 | 120.0° | 120.0° |
| CAB | CAY | CAC | H4 | 56.4° | 178.5° |
| CAB | CAY | CAC | H5 | 176.4° | 58.5° |
| CAB | CAY | CAC | H6 | 63.6° | 61.5° |
| CAB | CAY | CAL | H7 | 104.8° | 2.1° |
| CAB | CAY | CAL | H8 | 15.4° | 121.2° |
| H1 | CAB | H2 | H3 | 120.0° | 119.9° |
| H4 | CAC | H5 | H6 | 120.0° | 119.9° |
| H13 | CAI | CAK | H15 | 176.0° | 53.5° |
| H13 | CAI | CAK | H16 | 55.9° | 66.5° |
| H14 | CAI | CAK | H15 | 55.3° | 174.1° |
| H14 | CAI | CAK | H16 | 64.8° | 54.1° |
| H17 | CAH | CAJ | H19 | 65.8° | 54.1° |
| H17 | CAH | CAJ | H20 | 54.3° | 174.2° |
| H18 | CAH | CAJ | H19 | 54.1° | 66.4° |
| H18 | CAH | CAJ | H20 | 174.2° | 53.7° |
| H23 | CAG | CAF | H25 | 69.1° | 180.0° |
| H23 | CAG | CAF | H26 | 49.9° | 60.0° |
| H24 | CAG | CAF | H25 | 170.5° | 60.0° |
| H24 | CAG | CAF | H26 | 70.5° | 180.0° |
| H25 | CAF | CAA | H27 | 59.5° | 60.0° |
| H25 | CAF | CAA | H28 | 60.5° | 60.0° |
| H25 | CAF | CAA | H29 | 179.5° | 180.0° |
| H26 | CAF | CAA | H27 | 59.5° | 180.0° |
| H26 | CAF | CAA | H28 | 179.5° | 60.0° |
| H26 | CAF | CAA | H29 | 60.5° | 60.0° |
| H27 | CAA | H28 | H29 | 120.0° | 120.0° |
