45K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | CAW | sing | 1.39Å | 1.34Å | |
| N3 | CAT | sing | 1.34Å | 1.34Å | |
| CAH | CAW | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.36Å | 1.40Å | Aromatic |
| OAA | CAT | doub | 1.22Å | 1.24Å | |
| CAW | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CAT | CAU | sing | 1.47Å | 1.39Å | |
| CAG | CAV | doub | 1.41Å | 1.40Å | Aromatic |
| CAY | CAU | sing | 1.48Å | 1.39Å | |
| CAY | CAX | doub | 1.40Å | 1.40Å | Aromatic |
| CAU | CAD | doub | 1.36Å | 1.40Å | |
| CAV | CAX | sing | 1.40Å | 1.42Å | Aromatic |
| CAV | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| CAX | SAP | sing | 1.76Å | 1.71Å | Aromatic |
| N2 | CAD | sing | 1.36Å | 1.34Å | |
| N2 | CAQ | sing | 1.40Å | 1.34Å | |
| N1 | CAI | doub | 1.28Å | 1.35Å | Aromatic |
| CAE | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| SAP | CAI | sing | 1.71Å | 1.70Å | Aromatic |
| CAF | CAR | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.42Å | Aromatic |
| CAR | CAK | sing | 1.52Å | 1.55Å | |
| CAS | CAL | sing | 1.52Å | 1.55Å | |
| OAB | SAZ | doub | 1.42Å | 1.49Å | |
| CAK | SAZ | sing | 1.83Å | 1.82Å | |
| CAL | SAZ | sing | 1.83Å | 1.80Å | |
| SAZ | OAC | doub | 1.42Å | 1.50Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAW | N3 | CAT | 108.2° | 111.3° |
| N3 | CAW | CAH | 130.9° | 131.7° |
| N3 | CAW | CAY | 109.6° | 109.2° |
| CAW | N3 | H1 | 125.9° | 124.3° |
| N3 | CAT | OAA | 124.8° | 126.0° |
| N3 | CAT | CAU | 109.5° | 108.0° |
| CAT | N3 | H1 | 125.9° | 124.4° |
| CAW | CAH | CAG | 121.2° | 120.9° |
| CAH | CAW | CAY | 119.5° | 119.1° |
| CAW | CAH | H6 | 119.4° | 119.6° |
| CAH | CAG | CAV | 119.9° | 121.1° |
| CAH | CAG | H5 | 120.0° | 119.5° |
| CAG | CAH | H6 | 119.4° | 119.5° |
| OAA | CAT | CAU | 124.8° | 126.0° |
| CAW | CAY | CAU | 105.6° | 106.5° |
| CAW | CAY | CAX | 119.3° | 120.4° |
| CAT | CAU | CAY | 106.6° | 105.0° |
| CAT | CAU | CAD | 125.4° | 127.5° |
| CAG | CAV | CAX | 118.9° | 118.5° |
| CAG | CAV | N1 | 127.8° | 129.7° |
| CAV | CAG | H5 | 120.0° | 119.4° |
| CAU | CAY | CAX | 135.0° | 133.2° |
| CAY | CAU | CAD | 127.9° | 127.5° |
| CAY | CAX | CAV | 121.1° | 120.1° |
| CAY | CAX | SAP | 132.7° | 131.9° |
| CAU | CAD | N2 | 120.2° | 120.0° |
| CAU | CAD | H2 | 119.9° | 120.0° |
| CAX | CAV | N1 | 113.3° | 111.8° |
| CAV | CAX | SAP | 106.2° | 108.0° |
| CAV | N1 | CAI | 117.4° | 117.9° |
| CAX | SAP | CAI | 95.6° | 90.8° |
| CAD | N2 | CAQ | 124.6° | 120.0° |
| N2 | CAD | H2 | 119.9° | 120.0° |
| CAD | N2 | H14 | 117.7° | 120.0° |
| N2 | CAQ | CAE | 119.1° | 120.2° |
| N2 | CAQ | CAJ | 122.1° | 120.3° |
| CAQ | N2 | H14 | 117.7° | 120.0° |
| N1 | CAI | SAP | 107.4° | 111.5° |
| N1 | CAI | H7 | 126.3° | 124.3° |
| CAQ | CAE | CAF | 120.8° | 119.5° |
| CAE | CAQ | CAJ | 118.4° | 119.4° |
| CAQ | CAE | H3 | 119.6° | 120.3° |
| CAE | CAF | CAR | 120.9° | 121.2° |
| CAF | CAE | H3 | 119.6° | 120.2° |
| CAE | CAF | H4 | 119.6° | 119.4° |
| CAQ | CAJ | CAS | 121.5° | 121.0° |
| CAQ | CAJ | H8 | 119.2° | 119.4° |
| SAP | CAI | H7 | 126.3° | 124.2° |
| CAF | CAR | CAS | 118.5° | 119.4° |
| CAF | CAR | CAK | 127.5° | 125.2° |
| CAR | CAF | H4 | 119.6° | 119.4° |
| CAJ | CAS | CAR | 119.4° | 119.4° |
| CAJ | CAS | CAL | 126.9° | 125.2° |
| CAS | CAJ | H8 | 119.3° | 119.5° |
| CAS | CAR | CAK | 114.0° | 115.3° |
| CAR | CAS | CAL | 113.5° | 115.3° |
| CAR | CAK | SAZ | 100.2° | 103.9° |
| CAR | CAK | H9 | 111.7° | 110.5° |
| CAR | CAK | H10 | 111.7° | 110.7° |
| CAS | CAL | SAZ | 101.2° | 103.9° |
| CAS | CAL | H11 | 111.5° | 110.6° |
| CAS | CAL | H12 | 111.5° | 110.6° |
| OAB | SAZ | CAK | 109.4° | 109.9° |
| OAB | SAZ | CAL | 112.1° | 109.8° |
| OAB | SAZ | OAC | 115.1° | 120.3° |
| CAK | SAZ | CAL | 95.2° | 94.0° |
| CAK | SAZ | OAC | 111.0° | 109.9° |
| SAZ | CAK | H9 | 111.7° | 110.5° |
| SAZ | CAK | H10 | 111.7° | 110.5° |
| CAL | SAZ | OAC | 112.3° | 109.9° |
| SAZ | CAL | H11 | 111.5° | 110.6° |
| SAZ | CAL | H12 | 111.5° | 110.5° |
| H9 | CAK | H10 | 109.5° | 110.5° |
| H11 | CAL | H12 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAW | N3 | CAT | H1 | 180.0° | 179.9° |
| N3 | CAW | CAH | CAY | 175.6° | 180.0° |
| N3 | CAW | CAH | CAG | 177.0° | 180.0° |
| CAW | N3 | CAT | OAA | 176.7° | 180.0° |
| CAW | N3 | CAT | CAU | 7.4° | 0.0° |
| N3 | CAW | CAY | CAU | 2.5° | 0.0° |
| N3 | CAW | CAY | CAX | 178.4° | 180.0° |
| N3 | CAW | CAH | H6 | 3.0° | 0.0° |
| CAT | N3 | CAW | CAH | 177.9° | 180.0° |
| N3 | CAT | OAA | CAU | 167.7° | 180.0° |
| CAT | N3 | CAW | CAY | 6.2° | 0.0° |
| N3 | CAT | CAU | CAY | 5.7° | 0.0° |
| N3 | CAT | CAU | CAD | 178.2° | 179.9° |
| CAW | CAH | CAG | H6 | 180.0° | 179.9° |
| CAW | CAH | CAG | CAV | 0.8° | 0.0° |
| CAH | CAW | CAY | CAU | 179.0° | 180.0° |
| CAH | CAW | CAY | CAX | 1.9° | 0.0° |
| CAH | CAW | N3 | H1 | 2.1° | 0.0° |
| CAW | CAH | CAG | H5 | 179.2° | 180.0° |
| CAG | CAH | CAW | CAY | 1.4° | 0.0° |
| CAH | CAG | CAV | H5 | 180.0° | 180.0° |
| CAH | CAG | CAV | CAX | 2.4° | 0.0° |
| CAH | CAG | CAV | N1 | 179.1° | 180.0° |
| OAA | CAT | CAU | CAY | 175.1° | 180.0° |
| OAA | CAT | CAU | CAD | 8.9° | 0.1° |
| OAA | CAT | N3 | H1 | 3.3° | 0.0° |
| CAW | CAY | CAU | CAT | 1.9° | 0.0° |
| CAW | CAY | CAU | CAX | 178.9° | 180.0° |
| CAW | CAY | CAU | CAD | 177.8° | 179.9° |
| CAW | CAY | CAX | CAV | 0.3° | 0.0° |
| CAW | CAY | CAX | SAP | 179.5° | 180.0° |
| CAY | CAW | N3 | H1 | 173.8° | 180.0° |
| CAY | CAW | CAH | H6 | 178.6° | 180.0° |
| CAT | CAU | CAY | CAD | 175.9° | 179.9° |
| CAT | CAU | CAY | CAX | 177.0° | 180.0° |
| CAT | CAU | CAD | N2 | 10.6° | 0.0° |
| CAU | CAT | N3 | H1 | 172.6° | 180.0° |
| CAT | CAU | CAD | H2 | 169.4° | 180.0° |
| CAG | CAV | CAX | CAY | 1.9° | 0.0° |
| CAG | CAV | CAX | N1 | 178.7° | 180.0° |
| CAG | CAV | CAX | SAP | 178.3° | 180.0° |
| CAG | CAV | N1 | CAI | 179.0° | 180.0° |
| CAV | CAG | CAH | H6 | 179.2° | 180.0° |
| CAU | CAY | CAX | CAV | 179.0° | 180.0° |
| CAU | CAY | CAX | SAP | 0.8° | 0.0° |
| CAY | CAU | CAD | N2 | 174.2° | 179.9° |
| CAY | CAU | CAD | H2 | 5.8° | 0.1° |
| CAX | CAY | CAU | CAD | 1.1° | 0.1° |
| CAY | CAX | CAV | SAP | 179.8° | 180.0° |
| CAY | CAX | CAV | N1 | 179.4° | 180.0° |
| CAY | CAX | SAP | CAI | 178.9° | 180.0° |
| CAU | CAD | N2 | H2 | 180.0° | 180.0° |
| CAU | CAD | N2 | CAQ | 179.8° | 179.9° |
| CAU | CAD | N2 | H14 | 0.2° | 0.1° |
| CAX | CAV | N1 | CAI | 0.4° | 0.0° |
| CAV | CAX | SAP | CAI | 0.9° | 0.0° |
| CAX | CAV | CAG | H5 | 177.6° | 180.0° |
| N1 | CAV | CAX | SAP | 0.4° | 0.0° |
| CAV | N1 | CAI | SAP | 1.1° | 0.0° |
| N1 | CAV | CAG | H5 | 0.9° | 0.0° |
| CAV | N1 | CAI | H7 | 178.9° | 180.0° |
| CAX | SAP | CAI | N1 | 1.1° | 0.0° |
| CAX | SAP | CAI | H7 | 178.9° | 180.0° |
| CAD | N2 | CAQ | H14 | 180.0° | 179.9° |
| CAD | N2 | CAQ | CAE | 154.8° | 0.1° |
| CAD | N2 | CAQ | CAJ | 32.7° | 180.0° |
| N2 | CAQ | CAE | CAJ | 172.8° | 179.9° |
| N2 | CAQ | CAE | CAF | 178.3° | 179.9° |
| N2 | CAQ | CAJ | CAS | 180.0° | 179.9° |
| CAQ | N2 | CAD | H2 | 0.2° | 0.0° |
| N2 | CAQ | CAE | H3 | 1.8° | 0.2° |
| N2 | CAQ | CAJ | H8 | 0.0° | 0.0° |
| N1 | CAI | SAP | H7 | 180.0° | 179.9° |
| CAQ | CAE | CAF | H3 | 180.0° | 179.7° |
| CAQ | CAE | CAF | CAR | 2.9° | 0.0° |
| CAE | CAQ | CAJ | CAS | 7.4° | 0.0° |
| CAQ | CAE | CAF | H4 | 177.0° | 180.0° |
| CAE | CAQ | CAJ | H8 | 172.6° | 179.9° |
| CAE | CAQ | N2 | H14 | 25.2° | 180.0° |
| CAF | CAE | CAQ | CAJ | 5.5° | 0.0° |
| CAE | CAF | CAR | H4 | 180.0° | 179.9° |
| CAE | CAF | CAR | CAS | 2.1° | 0.0° |
| CAE | CAF | CAR | CAK | 179.1° | 179.9° |
| CAQ | CAJ | CAS | H8 | 180.0° | 179.9° |
| CAQ | CAJ | CAS | CAR | 6.8° | 0.0° |
| CAQ | CAJ | CAS | CAL | 177.3° | 180.0° |
| CAJ | CAQ | CAE | H3 | 174.6° | 179.7° |
| CAJ | CAQ | N2 | H14 | 147.3° | 0.1° |
| CAF | CAR | CAS | CAJ | 4.0° | 0.1° |
| CAF | CAR | CAS | CAK | 179.0° | 180.0° |
| CAF | CAR | CAS | CAL | 179.6° | 180.0° |
| CAF | CAR | CAK | SAZ | 155.6° | 161.9° |
| CAR | CAF | CAE | H3 | 177.1° | 179.7° |
| CAF | CAR | CAK | H9 | 85.9° | 43.4° |
| CAF | CAR | CAK | H10 | 37.1° | 79.4° |
| CAJ | CAS | CAR | CAL | 176.4° | 179.9° |
| CAJ | CAS | CAR | CAK | 177.1° | 179.9° |
| CAJ | CAS | CAL | SAZ | 151.1° | 161.9° |
| CAJ | CAS | CAL | H11 | 32.5° | 79.5° |
| CAJ | CAS | CAL | H12 | 90.3° | 43.2° |
| CAS | CAR | CAK | SAZ | 25.5° | 18.1° |
| CAR | CAS | CAL | SAZ | 25.0° | 18.1° |
| CAS | CAR | CAF | H4 | 177.9° | 180.0° |
| CAR | CAS | CAJ | H8 | 173.2° | 179.9° |
| CAS | CAR | CAK | H9 | 92.9° | 136.6° |
| CAS | CAR | CAK | H10 | 144.0° | 100.6° |
| CAR | CAS | CAL | H11 | 143.6° | 100.6° |
| CAR | CAS | CAL | H12 | 93.6° | 136.7° |
| CAK | CAR | CAS | CAL | 0.7° | 0.0° |
| CAR | CAK | SAZ | OAB | 80.2° | 137.0° |
| CAR | CAK | SAZ | H9 | 118.5° | 118.6° |
| CAR | CAK | SAZ | H10 | 118.5° | 118.8° |
| CAR | CAK | SAZ | CAL | 35.5° | 24.3° |
| CAR | CAK | SAZ | OAC | 151.8° | 88.5° |
| CAK | CAR | CAF | H4 | 1.0° | 0.0° |
| CAR | CAK | H9 | H10 | 124.3° | 122.9° |
| CAS | CAL | SAZ | OAB | 78.0° | 137.1° |
| CAS | CAL | SAZ | CAK | 35.4° | 24.3° |
| CAS | CAL | SAZ | H11 | 118.6° | 118.6° |
| CAS | CAL | SAZ | H12 | 118.6° | 118.7° |
| CAS | CAL | SAZ | OAC | 150.6° | 88.5° |
| CAL | CAS | CAJ | H8 | 2.7° | 0.2° |
| CAS | CAL | H11 | H12 | 123.9° | 122.8° |
| OAB | SAZ | CAK | CAL | 115.7° | 112.7° |
| OAB | SAZ | CAK | OAC | 128.1° | 134.4° |
| OAB | SAZ | CAL | OAC | 131.4° | 134.4° |
| OAB | SAZ | CAK | H9 | 161.3° | 104.4° |
| OAB | SAZ | CAK | H10 | 38.3° | 18.2° |
| OAB | SAZ | CAL | H11 | 40.6° | 18.4° |
| OAB | SAZ | CAL | H12 | 163.4° | 104.3° |
| CAK | SAZ | CAL | OAC | 115.2° | 112.8° |
| SAZ | CAK | H9 | H10 | 124.3° | 122.7° |
| CAK | SAZ | CAL | H11 | 154.0° | 94.4° |
| CAK | SAZ | CAL | H12 | 83.2° | 142.9° |
| CAL | SAZ | CAK | H9 | 83.0° | 142.8° |
| CAL | SAZ | CAK | H10 | 154.0° | 94.5° |
| SAZ | CAL | H11 | H12 | 123.9° | 122.7° |
| OAC | SAZ | CAK | H9 | 33.3° | 30.0° |
| OAC | SAZ | CAK | H10 | 89.8° | 152.7° |
| OAC | SAZ | CAL | H11 | 90.8° | 152.8° |
| OAC | SAZ | CAL | H12 | 32.0° | 30.1° |
| H2 | CAD | N2 | H14 | 179.8° | 179.9° |
| H3 | CAE | CAF | H4 | 2.9° | 0.3° |
| H5 | CAG | CAH | H6 | 0.8° | 0.0° |
