59X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAK | sing | 1.53Å | 1.49Å | |
| CAI | NAW | sing | 1.47Å | 1.55Å | |
| CAK | NAX | sing | 1.47Å | 1.49Å | |
| NAM | CAL | sing | 1.45Å | 1.53Å | |
| NAM | CAR | doub | 1.28Å | 1.35Å | |
| NAX | C6 | sing | 1.38Å | 1.36Å | |
| NAX | CAJ | sing | 1.47Å | 1.53Å | |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| NAW | CAR | sing | 1.38Å | 1.35Å | |
| NAW | CAH | sing | 1.47Å | 1.47Å | |
| CAL | CAY | sing | 1.54Å | 1.47Å | |
| CAJ | CAH | sing | 1.53Å | 1.54Å | |
| CAR | SAP | sing | 1.77Å | 1.67Å | |
| FAC | CAF | sing | 1.40Å | 1.34Å | |
| C5 | C4 | doub | 1.40Å | 1.35Å | Aromatic |
| C5 | CAE | sing | 1.45Å | 1.37Å | Aromatic |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| N3 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | SAQ | sing | 1.76Å | 1.65Å | Aromatic |
| CAE | CAS | doub | 1.32Å | 1.34Å | Aromatic |
| CAS | SAQ | sing | 1.75Å | 1.72Å | Aromatic |
| CAS | CAG | sing | 1.51Å | 1.55Å | |
| CAB | CAY | sing | 1.53Å | 1.54Å | |
| CAY | SAP | sing | 1.82Å | 1.78Å | |
| CAY | CAA | sing | 1.53Å | 1.56Å | |
| CAF | H1 | sing | 1.09Å | 1.10Å | |
| CAF | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.09Å | 1.10Å | |
| CAH | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAL | H21 | sing | 1.09Å | 1.10Å | |
| CAL | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAI | NAW | 106.9° | 108.5° |
| CAI | CAK | NAX | 113.1° | 109.3° |
| CAI | CAK | H7 | 108.5° | 109.5° |
| CAI | CAK | H8 | 108.5° | 109.5° |
| CAK | CAI | H9 | 110.1° | 109.6° |
| CAK | CAI | H10 | 110.1° | 109.6° |
| CAI | NAW | CAR | 119.6° | 120.9° |
| CAI | NAW | CAH | 119.6° | 118.3° |
| NAW | CAI | H9 | 110.1° | 109.7° |
| NAW | CAI | H10 | 110.1° | 109.7° |
| CAK | NAX | C6 | 118.6° | 111.0° |
| CAK | NAX | CAJ | 116.5° | 111.3° |
| NAX | CAK | H7 | 108.6° | 109.5° |
| NAX | CAK | H8 | 108.6° | 109.5° |
| CAL | NAM | CAR | 115.9° | 119.8° |
| NAM | CAL | CAY | 108.4° | 111.3° |
| NAM | CAL | H21 | 109.8° | 109.3° |
| NAM | CAL | H22 | 109.7° | 108.9° |
| NAM | CAR | NAW | 125.2° | 125.0° |
| NAM | CAR | SAP | 110.6° | 110.0° |
| C6 | NAX | CAJ | 123.8° | 111.0° |
| NAX | C6 | N1 | 112.7° | 120.5° |
| NAX | C6 | C5 | 127.6° | 120.5° |
| NAX | CAJ | CAH | 102.8° | 109.3° |
| NAX | CAJ | H11 | 111.1° | 109.5° |
| NAX | CAJ | H12 | 111.1° | 109.5° |
| C6 | N1 | C2 | 121.0° | 121.2° |
| N1 | C6 | C5 | 119.8° | 119.0° |
| N1 | C2 | N3 | 118.7° | 122.2° |
| N1 | C2 | H6 | 120.7° | 119.0° |
| C6 | C5 | C4 | 117.6° | 117.5° |
| C6 | C5 | CAE | 130.8° | 130.5° |
| C2 | N3 | C4 | 120.2° | 121.0° |
| N3 | C2 | H6 | 120.6° | 118.8° |
| CAR | NAW | CAH | 120.8° | 120.9° |
| NAW | CAR | SAP | 124.2° | 125.0° |
| NAW | CAH | CAJ | 107.4° | 108.5° |
| NAW | CAH | H13 | 110.0° | 109.6° |
| NAW | CAH | H14 | 110.0° | 109.8° |
| CAL | CAY | CAB | 105.7° | 110.8° |
| CAL | CAY | SAP | 107.1° | 103.3° |
| CAL | CAY | CAA | 112.6° | 110.7° |
| CAY | CAL | H21 | 109.7° | 109.1° |
| CAY | CAL | H22 | 109.7° | 109.1° |
| CAH | CAJ | H11 | 111.1° | 109.5° |
| CAH | CAJ | H12 | 111.1° | 109.5° |
| CAJ | CAH | H13 | 110.0° | 109.6° |
| CAJ | CAH | H14 | 110.0° | 109.6° |
| CAR | SAP | CAY | 97.4° | 95.7° |
| FAC | CAF | CAG | 106.2° | 109.5° |
| FAC | CAF | H1 | 110.3° | 109.5° |
| FAC | CAF | H2 | 110.3° | 109.5° |
| C4 | C5 | CAE | 111.6° | 112.0° |
| C5 | C4 | N3 | 122.6° | 119.1° |
| C5 | C4 | SAQ | 111.4° | 109.6° |
| C5 | CAE | CAS | 115.7° | 114.8° |
| C5 | CAE | H5 | 122.1° | 122.6° |
| CAF | CAG | CAS | 106.5° | 109.5° |
| CAG | CAF | H1 | 110.3° | 109.5° |
| CAG | CAF | H2 | 110.3° | 109.5° |
| CAF | CAG | H3 | 110.2° | 109.5° |
| CAF | CAG | H4 | 110.2° | 109.5° |
| N3 | C4 | SAQ | 125.9° | 131.3° |
| C4 | SAQ | CAS | 93.4° | 92.2° |
| CAE | CAS | SAQ | 107.7° | 111.4° |
| CAE | CAS | CAG | 124.7° | 124.3° |
| CAS | CAE | H5 | 122.1° | 122.6° |
| SAQ | CAS | CAG | 127.6° | 124.3° |
| CAS | CAG | H3 | 110.2° | 109.4° |
| CAS | CAG | H4 | 110.2° | 109.4° |
| CAB | CAY | SAP | 109.9° | 110.7° |
| CAB | CAY | CAA | 110.2° | 110.6° |
| CAY | CAB | H18 | 109.5° | 109.4° |
| CAY | CAB | H19 | 109.5° | 109.5° |
| CAY | CAB | H20 | 109.5° | 109.5° |
| SAP | CAY | CAA | 111.1° | 110.6° |
| CAY | CAA | H15 | 109.5° | 109.5° |
| CAY | CAA | H16 | 109.5° | 109.4° |
| CAY | CAA | H17 | 109.5° | 109.4° |
| H1 | CAF | H2 | 109.5° | 109.5° |
| H3 | CAG | H4 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H9 | CAI | H10 | 109.5° | 109.8° |
| H11 | CAJ | H12 | 109.5° | 109.5° |
| H13 | CAH | H14 | 109.5° | 109.7° |
| H15 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H17 | 109.4° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.5° |
| H18 | CAB | H19 | 109.5° | 109.4° |
| H18 | CAB | H20 | 109.5° | 109.5° |
| H19 | CAB | H20 | 109.4° | 109.5° |
| H21 | CAL | H22 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAI | NAW | H9 | 119.6° | 119.7° |
| CAK | CAI | NAW | H10 | 119.6° | 119.7° |
| CAI | CAK | NAX | H7 | 120.5° | 119.9° |
| CAI | CAK | NAX | H8 | 120.5° | 120.0° |
| CAI | CAK | NAX | C6 | 176.8° | 172.8° |
| CAI | CAK | NAX | CAJ | 7.9° | 63.1° |
| CAK | CAI | NAW | CAR | 143.9° | 128.9° |
| CAK | CAI | NAW | CAH | 35.1° | 51.2° |
| CAI | CAK | H7 | H8 | 118.3° | 120.1° |
| CAK | CAI | H9 | H10 | 121.2° | 120.5° |
| NAW | CAI | CAK | NAX | 50.9° | 53.9° |
| CAI | NAW | CAR | NAM | 2.6° | 0.2° |
| CAI | NAW | CAR | CAH | 178.9° | 179.9° |
| CAI | NAW | CAH | CAJ | 25.0° | 51.2° |
| CAI | NAW | CAR | SAP | 176.2° | 180.0° |
| NAW | CAI | CAK | H7 | 69.6° | 173.8° |
| NAW | CAI | CAK | H8 | 171.5° | 66.2° |
| NAW | CAI | H9 | H10 | 121.2° | 120.5° |
| CAI | NAW | CAH | H13 | 144.6° | 170.9° |
| CAI | NAW | CAH | H14 | 94.7° | 68.6° |
| CAK | NAX | C6 | CAJ | 168.1° | 124.3° |
| CAK | NAX | C6 | N1 | 11.8° | 124.3° |
| CAK | NAX | C6 | C5 | 168.8° | 55.7° |
| CAK | NAX | CAJ | CAH | 52.6° | 63.1° |
| NAX | CAK | H7 | H8 | 118.4° | 120.1° |
| NAX | CAK | CAI | H9 | 68.7° | 65.9° |
| NAX | CAK | CAI | H10 | 170.5° | 173.6° |
| CAK | NAX | CAJ | H11 | 171.6° | 56.8° |
| CAK | NAX | CAJ | H12 | 66.3° | 176.9° |
| CAL | NAM | CAR | NAW | 177.0° | 179.8° |
| NAM | CAL | CAY | H21 | 119.8° | 120.7° |
| NAM | CAL | CAY | H22 | 119.8° | 120.2° |
| CAL | NAM | CAR | SAP | 2.0° | 0.4° |
| NAM | CAL | CAY | CAB | 108.7° | 118.3° |
| NAM | CAL | CAY | SAP | 8.4° | 0.2° |
| NAM | CAL | CAY | CAA | 130.9° | 118.6° |
| NAM | CAL | H21 | H22 | 120.5° | 119.0° |
| NAM | CAR | NAW | SAP | 178.9° | 179.8° |
| NAM | CAR | NAW | CAH | 178.5° | 179.7° |
| CAR | NAM | CAL | CAY | 7.2° | 0.4° |
| NAM | CAR | SAP | CAY | 2.9° | 0.2° |
| CAR | NAM | CAL | H21 | 127.0° | 120.1° |
| CAR | NAM | CAL | H22 | 112.6° | 120.8° |
| NAX | C6 | N1 | C5 | 179.5° | 180.0° |
| NAX | C6 | N1 | C2 | 178.6° | 180.0° |
| C6 | NAX | CAJ | CAH | 115.6° | 172.7° |
| NAX | C6 | C5 | C4 | 179.0° | 180.0° |
| NAX | C6 | C5 | CAE | 1.9° | 0.0° |
| C6 | NAX | CAK | H7 | 56.3° | 52.8° |
| C6 | NAX | CAK | H8 | 62.6° | 67.3° |
| C6 | NAX | CAJ | H11 | 3.3° | 67.3° |
| C6 | NAX | CAJ | H12 | 125.5° | 52.8° |
| CAJ | NAX | C6 | N1 | 156.3° | 0.0° |
| CAJ | NAX | C6 | C5 | 23.1° | 180.0° |
| NAX | CAJ | CAH | NAW | 66.7° | 53.8° |
| NAX | CAJ | CAH | H11 | 118.9° | 120.0° |
| NAX | CAJ | CAH | H12 | 118.9° | 120.0° |
| CAJ | NAX | CAK | H7 | 112.6° | 176.9° |
| CAJ | NAX | CAK | H8 | 128.4° | 56.9° |
| NAX | CAJ | H11 | H12 | 123.1° | 120.0° |
| NAX | CAJ | CAH | H13 | 173.6° | 173.5° |
| NAX | CAJ | CAH | H14 | 52.9° | 66.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.3° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | CAE | 178.7° | 180.0° |
| C6 | N1 | C2 | H6 | 179.9° | 179.9° |
| C2 | N1 | C6 | C5 | 0.9° | 0.0° |
| N1 | C2 | N3 | H6 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 1.2° | 0.6° |
| C6 | C5 | C4 | CAE | 179.2° | 180.0° |
| C6 | C5 | C4 | N3 | 1.0° | 0.2° |
| C6 | C5 | C4 | SAQ | 177.1° | 180.0° |
| C6 | C5 | CAE | CAS | 179.7° | 180.0° |
| C6 | C5 | CAE | H5 | 0.3° | 0.1° |
| C2 | N3 | C4 | C5 | 1.8° | 0.5° |
| C2 | N3 | C4 | SAQ | 177.3° | 179.8° |
| CAR | NAW | CAH | CAJ | 156.1° | 128.9° |
| NAW | CAR | SAP | CAY | 178.0° | 179.9° |
| CAR | NAW | CAI | H9 | 96.5° | 111.4° |
| CAR | NAW | CAI | H10 | 24.3° | 9.2° |
| CAR | NAW | CAH | H13 | 36.5° | 9.2° |
| CAR | NAW | CAH | H14 | 84.2° | 111.4° |
| NAW | CAH | CAJ | H13 | 119.7° | 119.7° |
| NAW | CAH | CAJ | H14 | 119.7° | 119.8° |
| CAH | NAW | CAR | SAP | 2.7° | 0.1° |
| CAH | NAW | CAI | H9 | 84.5° | 68.5° |
| CAH | NAW | CAI | H10 | 154.6° | 170.9° |
| NAW | CAH | CAJ | H11 | 174.3° | 66.1° |
| NAW | CAH | CAJ | H12 | 52.2° | 173.8° |
| NAW | CAH | H13 | H14 | 121.0° | 120.6° |
| CAL | CAY | SAP | CAR | 7.0° | 0.0° |
| CAL | CAY | CAB | SAP | 115.2° | 113.9° |
| CAL | CAY | CAB | CAA | 122.0° | 123.1° |
| CAL | CAY | SAP | CAA | 123.4° | 118.5° |
| CAL | CAY | CAA | H15 | 180.0° | 175.3° |
| CAL | CAY | CAA | H16 | 60.0° | 64.7° |
| CAL | CAY | CAA | H17 | 60.0° | 55.3° |
| CAL | CAY | CAB | H18 | 180.0° | 55.3° |
| CAL | CAY | CAB | H19 | 60.0° | 64.6° |
| CAL | CAY | CAB | H20 | 60.0° | 175.4° |
| CAY | CAL | H21 | H22 | 120.5° | 119.2° |
| CAH | CAJ | H11 | H12 | 123.1° | 120.1° |
| CAJ | CAH | H13 | H14 | 121.0° | 120.4° |
| CAR | SAP | CAY | CAB | 107.4° | 118.6° |
| CAR | SAP | CAY | CAA | 130.3° | 118.5° |
| FAC | CAF | CAG | H1 | 119.5° | 120.0° |
| FAC | CAF | CAG | H2 | 119.5° | 120.0° |
| FAC | CAF | CAG | CAS | 64.9° | 180.0° |
| FAC | CAF | H1 | H2 | 121.5° | 120.0° |
| FAC | CAF | CAG | H3 | 54.6° | 60.0° |
| FAC | CAF | CAG | H4 | 175.5° | 60.1° |
| C5 | C4 | N3 | SAQ | 175.5° | 179.7° |
| C4 | C5 | CAE | CAS | 1.2° | 0.1° |
| C5 | C4 | SAQ | CAS | 4.0° | 0.0° |
| C4 | C5 | CAE | H5 | 178.8° | 180.0° |
| CAE | C5 | C4 | N3 | 179.7° | 179.7° |
| CAE | C5 | C4 | SAQ | 3.6° | 0.0° |
| C5 | CAE | CAS | H5 | 180.0° | 179.9° |
| C5 | CAE | CAS | SAQ | 1.7° | 0.1° |
| C5 | CAE | CAS | CAG | 178.8° | 180.0° |
| CAF | CAG | CAS | CAE | 97.0° | 90.0° |
| CAF | CAG | CAS | SAQ | 86.6° | 89.9° |
| CAF | CAG | CAS | H3 | 119.5° | 120.0° |
| CAF | CAG | CAS | H4 | 119.5° | 120.0° |
| CAG | CAF | H1 | H2 | 121.5° | 120.0° |
| CAF | CAG | H3 | H4 | 121.3° | 120.1° |
| N3 | C4 | SAQ | CAS | 179.9° | 179.7° |
| C4 | N3 | C2 | H6 | 178.8° | 179.8° |
| C4 | SAQ | CAS | CAE | 3.2° | 0.0° |
| C4 | SAQ | CAS | CAG | 179.9° | 180.0° |
| CAE | CAS | SAQ | CAG | 176.9° | 179.9° |
| CAE | CAS | CAG | H3 | 143.5° | 30.0° |
| CAE | CAS | CAG | H4 | 22.6° | 150.0° |
| SAQ | CAS | CAG | H3 | 32.9° | 150.0° |
| SAQ | CAS | CAG | H4 | 153.9° | 30.0° |
| SAQ | CAS | CAE | H5 | 178.3° | 180.0° |
| CAS | CAG | CAF | H1 | 175.6° | 60.0° |
| CAS | CAG | CAF | H2 | 54.5° | 60.0° |
| CAS | CAG | H3 | H4 | 121.4° | 119.9° |
| CAG | CAS | CAE | H5 | 1.3° | 0.1° |
| CAB | CAY | SAP | CAA | 122.3° | 122.9° |
| CAB | CAY | CAA | H15 | 62.2° | 61.5° |
| CAB | CAY | CAA | H16 | 57.8° | 58.5° |
| CAB | CAY | CAA | H17 | 177.8° | 178.5° |
| CAY | CAB | H18 | H19 | 120.0° | 120.0° |
| CAY | CAB | H18 | H20 | 120.0° | 120.1° |
| CAY | CAB | H19 | H20 | 120.0° | 120.1° |
| CAB | CAY | CAL | H21 | 11.2° | 121.0° |
| CAB | CAY | CAL | H22 | 131.5° | 1.9° |
| SAP | CAY | CAA | H15 | 59.9° | 61.5° |
| SAP | CAY | CAA | H16 | 179.9° | 178.5° |
| SAP | CAY | CAA | H17 | 60.1° | 58.6° |
| SAP | CAY | CAB | H18 | 64.8° | 58.6° |
| SAP | CAY | CAB | H19 | 55.2° | 178.5° |
| SAP | CAY | CAB | H20 | 175.2° | 61.4° |
| SAP | CAY | CAL | H21 | 128.3° | 120.4° |
| SAP | CAY | CAL | H22 | 111.4° | 120.4° |
| CAY | CAA | H15 | H16 | 120.0° | 119.9° |
| CAY | CAA | H15 | H17 | 120.0° | 120.0° |
| CAY | CAA | H16 | H17 | 120.0° | 120.0° |
| CAA | CAY | CAB | H18 | 58.0° | 178.5° |
| CAA | CAY | CAB | H19 | 178.0° | 58.5° |
| CAA | CAY | CAB | H20 | 62.0° | 61.5° |
| CAA | CAY | CAL | H21 | 109.3° | 2.0° |
| CAA | CAY | CAL | H22 | 11.1° | 121.2° |
| H1 | CAF | CAG | H3 | 64.9° | 180.0° |
| H1 | CAF | CAG | H4 | 56.0° | 59.9° |
| H2 | CAF | CAG | H3 | 174.1° | 60.0° |
| H2 | CAF | CAG | H4 | 65.0° | 179.9° |
| H7 | CAK | CAI | H9 | 170.8° | 54.0° |
| H7 | CAK | CAI | H10 | 49.9° | 66.5° |
| H8 | CAK | CAI | H9 | 51.9° | 174.1° |
| H8 | CAK | CAI | H10 | 68.9° | 53.6° |
| H11 | CAJ | CAH | H13 | 54.7° | 53.6° |
| H11 | CAJ | CAH | H14 | 66.0° | 174.0° |
| H12 | CAJ | CAH | H13 | 67.5° | 66.5° |
| H12 | CAJ | CAH | H14 | 171.9° | 53.9° |
| H15 | CAA | H16 | H17 | 120.0° | 120.1° |
| H18 | CAB | H19 | H20 | 120.0° | 120.0° |
