2XZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAU | CBC | sing | 1.76Å | 1.69Å | Aromatic |
| SAU | CBD | sing | 1.76Å | 1.63Å | Aromatic |
| CAM | CAJ | sing | 1.53Å | 1.50Å | |
| CAM | CBC | sing | 1.51Å | 1.50Å | |
| CAJ | CAA | sing | 1.53Å | 1.55Å | |
| CBC | CBB | doub | 1.34Å | 1.33Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAX | sing | 1.40Å | 1.40Å | Aromatic |
| NAD | C4 | sing | 1.39Å | 1.33Å | |
| CAG | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CBD | CAX | sing | 1.48Å | 1.33Å | |
| CBD | NAQ | doub | 1.30Å | 1.31Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| CAB | OAR | sing | 1.43Å | 1.44Å | |
| NAC | C6 | sing | 1.39Å | 1.34Å | |
| CAX | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| CBB | NAQ | sing | 1.31Å | 1.33Å | Aromatic |
| CBB | CAN | sing | 1.51Å | 1.52Å | |
| C2 | SAT | sing | 1.76Å | 1.80Å | |
| CAZ | OAR | sing | 1.36Å | 1.36Å | |
| CAZ | CBA | doub | 1.39Å | 1.38Å | Aromatic |
| SAT | CAN | sing | 1.81Å | 1.83Å | |
| CAI | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | OAS | sing | 1.36Å | 1.35Å | |
| OAS | CAL | sing | 1.43Å | 1.41Å | |
| CAL | CAK | sing | 1.53Å | 1.50Å | |
| CAK | OAE | sing | 1.43Å | 1.39Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| CAK | H2 | sing | 1.09Å | 1.10Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.08Å | 1.08Å | |
| CAF | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAJ | 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 | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| CAN | H20 | sing | 1.09Å | 1.10Å | |
| NAC | H21 | sing | 0.97Å | 1.00Å | |
| NAC | H22 | sing | 0.97Å | 1.00Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| NAD | H24 | sing | 0.97Å | 1.00Å | |
| NAD | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBC | SAU | CBD | 92.9° | 89.9° |
| SAU | CBC | CAM | 126.7° | 125.9° |
| SAU | CBC | CBB | 108.9° | 108.2° |
| SAU | CBD | CAX | 129.4° | 125.5° |
| SAU | CBD | NAQ | 109.8° | 109.1° |
| CAJ | CAM | CBC | 105.5° | 109.4° |
| CAM | CAJ | CAA | 108.9° | 109.4° |
| CAJ | CAM | H12 | 110.5° | 109.5° |
| CAJ | CAM | H13 | 110.4° | 109.5° |
| CAM | CAJ | H14 | 109.6° | 109.5° |
| CAM | CAJ | H15 | 109.6° | 109.5° |
| CAM | CBC | CBB | 124.4° | 125.9° |
| CBC | CAM | H12 | 110.5° | 109.4° |
| CBC | CAM | H13 | 110.5° | 109.5° |
| CAA | CAJ | H14 | 109.6° | 109.5° |
| CAA | CAJ | H15 | 109.6° | 109.4° |
| CAJ | CAA | H16 | 109.5° | 109.5° |
| CAJ | CAA | H17 | 109.5° | 109.5° |
| CAJ | CAA | H18 | 109.4° | 109.4° |
| CBC | CBB | NAQ | 112.5° | 115.9° |
| CBC | CBB | CAN | 126.4° | 122.1° |
| CAG | CAF | CAX | 121.6° | 120.0° |
| CAF | CAG | CAZ | 118.2° | 120.2° |
| CAF | CAG | H10 | 120.9° | 119.9° |
| CAG | CAF | H11 | 119.2° | 120.0° |
| CAF | CAX | CBD | 121.4° | 120.1° |
| CAF | CAX | CAI | 119.6° | 119.9° |
| CAX | CAF | H11 | 119.2° | 120.0° |
| NAD | C4 | C5 | 122.8° | 120.4° |
| NAD | C4 | N3 | 117.9° | 120.5° |
| C4 | NAD | H24 | 109.5° | 120.0° |
| C4 | NAD | H25 | 109.5° | 120.0° |
| CAG | CAZ | OAR | 125.2° | 120.0° |
| CAG | CAZ | CBA | 120.2° | 120.1° |
| CAZ | CAG | H10 | 120.9° | 119.9° |
| CAX | CBD | NAQ | 120.6° | 125.4° |
| CBD | CAX | CAI | 118.8° | 120.1° |
| CBD | NAQ | CBB | 115.7° | 117.0° |
| C4 | C5 | C6 | 118.3° | 118.4° |
| C5 | C4 | N3 | 119.2° | 119.1° |
| C4 | C5 | H23 | 120.9° | 120.8° |
| C5 | C6 | NAC | 121.2° | 120.4° |
| C5 | C6 | N1 | 119.2° | 119.1° |
| C6 | C5 | H23 | 120.9° | 120.8° |
| C4 | N3 | C2 | 121.9° | 120.8° |
| CAB | OAR | CAZ | 117.2° | 117.0° |
| OAR | CAB | H7 | 109.5° | 109.5° |
| OAR | CAB | H8 | 109.5° | 109.5° |
| OAR | CAB | H9 | 109.5° | 109.5° |
| NAC | C6 | N1 | 119.6° | 120.5° |
| C6 | NAC | H21 | 109.5° | 120.0° |
| C6 | NAC | H22 | 109.5° | 120.0° |
| CAX | CAI | CBA | 118.4° | 119.8° |
| CAX | CAI | H6 | 120.8° | 120.1° |
| C6 | N1 | C2 | 121.3° | 120.8° |
| N3 | C2 | N1 | 120.2° | 121.7° |
| N3 | C2 | SAT | 116.3° | 119.2° |
| N1 | C2 | SAT | 123.6° | 119.2° |
| NAQ | CBB | CAN | 120.8° | 122.1° |
| CBB | CAN | SAT | 115.0° | 109.5° |
| CBB | CAN | H19 | 108.1° | 109.4° |
| CBB | CAN | H20 | 108.1° | 109.4° |
| C2 | SAT | CAN | 106.4° | 100.0° |
| OAR | CAZ | CBA | 114.6° | 119.9° |
| CAZ | CBA | CAI | 122.1° | 120.0° |
| CAZ | CBA | OAS | 113.1° | 120.1° |
| SAT | CAN | H19 | 108.1° | 109.5° |
| SAT | CAN | H20 | 108.1° | 109.5° |
| CAI | CBA | OAS | 124.8° | 119.9° |
| CBA | CAI | H6 | 120.8° | 120.1° |
| CBA | OAS | CAL | 120.4° | 117.0° |
| OAS | CAL | CAK | 99.9° | 109.5° |
| OAS | CAL | H4 | 111.8° | 109.5° |
| OAS | CAL | H5 | 111.8° | 109.5° |
| CAL | CAK | OAE | 105.5° | 109.5° |
| CAL | CAK | H2 | 110.5° | 109.5° |
| CAL | CAK | H3 | 110.5° | 109.5° |
| CAK | CAL | H4 | 111.8° | 109.4° |
| CAK | CAL | H5 | 111.8° | 109.5° |
| CAK | OAE | H1 | 109.5° | 114.0° |
| OAE | CAK | H2 | 110.5° | 109.5° |
| OAE | CAK | H3 | 110.4° | 109.5° |
| H2 | CAK | H3 | 109.5° | 109.4° |
| H4 | CAL | H5 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.4° | 109.4° |
| H7 | CAB | H9 | 109.4° | 109.5° |
| H8 | CAB | H9 | 109.5° | 109.4° |
| H12 | CAM | H13 | 109.5° | 109.5° |
| H14 | CAJ | H15 | 109.5° | 109.5° |
| H16 | CAA | H17 | 109.4° | 109.5° |
| H16 | CAA | H18 | 109.5° | 109.5° |
| H17 | CAA | H18 | 109.5° | 109.5° |
| H19 | CAN | H20 | 109.5° | 109.5° |
| H21 | NAC | H22 | 109.4° | 120.0° |
| H24 | NAD | H25 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAU | CBC | CAM | CAJ | 60.8° | 90.0° |
| SAU | CBC | CAM | CBB | 177.1° | 179.7° |
| CBC | SAU | CBD | CAX | 176.7° | 180.0° |
| CBC | SAU | CBD | NAQ | 0.4° | 0.3° |
| SAU | CBC | CBB | NAQ | 2.9° | 0.1° |
| SAU | CBC | CBB | CAN | 177.5° | 180.0° |
| SAU | CBC | CAM | H12 | 58.6° | 29.9° |
| SAU | CBC | CAM | H13 | 179.9° | 150.0° |
| CBD | SAU | CBC | CAM | 178.9° | 180.0° |
| CBD | SAU | CBC | CBB | 1.4° | 0.2° |
| SAU | CBD | CAX | CAF | 18.1° | 0.3° |
| SAU | CBD | CAX | NAQ | 175.9° | 179.7° |
| SAU | CBD | CAX | CAI | 167.2° | 179.9° |
| SAU | CBD | NAQ | CBB | 2.2° | 0.2° |
| CAJ | CAM | CBC | H12 | 119.4° | 120.0° |
| CAJ | CAM | CBC | H13 | 119.4° | 120.0° |
| CAM | CAJ | CAA | H14 | 119.9° | 120.0° |
| CAM | CAJ | CAA | H15 | 119.9° | 120.0° |
| CAJ | CAM | CBC | CBB | 122.1° | 89.7° |
| CAJ | CAM | H12 | H13 | 121.8° | 120.1° |
| CAM | CAJ | H14 | H15 | 120.3° | 120.0° |
| CAM | CAJ | CAA | H16 | 180.0° | 180.0° |
| CAM | CAJ | CAA | H17 | 60.0° | 60.0° |
| CAM | CAJ | CAA | H18 | 60.0° | 60.0° |
| CBC | CAM | CAJ | CAA | 118.6° | 180.0° |
| CAM | CBC | CBB | NAQ | 179.5° | 179.9° |
| CAM | CBC | CBB | CAN | 4.9° | 0.3° |
| CBC | CAM | H12 | H13 | 121.9° | 120.0° |
| CBC | CAM | CAJ | H14 | 121.5° | 60.0° |
| CBC | CAM | CAJ | H15 | 1.3° | 60.0° |
| CAA | CAJ | CAM | H12 | 122.0° | 60.1° |
| CAA | CAJ | CAM | H13 | 0.8° | 60.1° |
| CAA | CAJ | H14 | H15 | 120.2° | 120.0° |
| CAJ | CAA | H16 | H17 | 120.0° | 120.0° |
| CAJ | CAA | H16 | H18 | 120.0° | 120.0° |
| CAJ | CAA | H17 | H18 | 120.0° | 120.0° |
| CBC | CBB | NAQ | CBD | 3.4° | 0.1° |
| CBC | CBB | NAQ | CAN | 174.9° | 179.8° |
| CBC | CBB | CAN | SAT | 92.3° | 90.0° |
| CBB | CBC | CAM | H12 | 118.6° | 150.4° |
| CBB | CBC | CAM | H13 | 2.7° | 30.3° |
| CBC | CBB | CAN | H19 | 28.5° | 150.0° |
| CBC | CBB | CAN | H20 | 146.9° | 30.0° |
| CAG | CAF | CAX | H11 | 180.0° | 179.8° |
| CAF | CAG | CAZ | H10 | 180.0° | 180.0° |
| CAG | CAF | CAX | CBD | 177.6° | 180.0° |
| CAG | CAF | CAX | CAI | 3.0° | 0.2° |
| CAF | CAG | CAZ | OAR | 179.5° | 180.0° |
| CAF | CAG | CAZ | CBA | 0.2° | 0.0° |
| CAX | CAF | CAG | CAZ | 1.5° | 0.2° |
| CAF | CAX | CBD | CAI | 174.7° | 179.8° |
| CAF | CAX | CBD | NAQ | 157.9° | 180.0° |
| CAF | CAX | CAI | CBA | 3.2° | 0.1° |
| CAF | CAX | CAI | H6 | 176.8° | 180.0° |
| CAX | CAF | CAG | H10 | 178.5° | 179.7° |
| NAD | C4 | C5 | N3 | 178.7° | 179.7° |
| NAD | C4 | C5 | C6 | 179.0° | 180.0° |
| NAD | C4 | N3 | C2 | 179.8° | 179.7° |
| NAD | C4 | C5 | H23 | 1.1° | 0.3° |
| C4 | NAD | H24 | H25 | 120.0° | 180.0° |
| CAG | CAZ | OAR | CAB | 35.9° | 0.0° |
| CAG | CAZ | OAR | CBA | 179.8° | 180.0° |
| CAG | CAZ | CBA | CAI | 0.5° | 0.3° |
| CAG | CAZ | CBA | OAS | 179.7° | 179.9° |
| CAZ | CAG | CAF | H11 | 178.5° | 180.0° |
| CAX | CBD | NAQ | CBB | 178.9° | 180.0° |
| CBD | CAX | CAI | CBA | 178.0° | 179.7° |
| CBD | CAX | CAI | H6 | 2.0° | 0.2° |
| CBD | CAX | CAF | H11 | 2.3° | 0.3° |
| NAQ | CBD | CAX | CAI | 16.8° | 0.2° |
| CBD | NAQ | CBB | CAN | 178.4° | 179.7° |
| C4 | C5 | C6 | H23 | 180.0° | 179.7° |
| C4 | C5 | C6 | NAC | 178.6° | 179.7° |
| C4 | C5 | C6 | N1 | 1.0° | 0.3° |
| C5 | C4 | N3 | C2 | 1.5° | 0.0° |
| C5 | C4 | NAD | H24 | 178.7° | 0.0° |
| C5 | C4 | NAD | H25 | 58.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.3° |
| C5 | C6 | NAC | N1 | 177.6° | 180.0° |
| C5 | C6 | N1 | C2 | 1.2° | 0.0° |
| C5 | C6 | NAC | H21 | 177.6° | 180.0° |
| C5 | C6 | NAC | H22 | 57.6° | 0.0° |
| C4 | N3 | C2 | N1 | 1.4° | 0.3° |
| C4 | N3 | C2 | SAT | 179.1° | 180.0° |
| N3 | C4 | C5 | H23 | 179.7° | 180.0° |
| N3 | C4 | NAD | H24 | 0.0° | 179.7° |
| N3 | C4 | NAD | H25 | 120.0° | 0.3° |
| CAB | OAR | CAZ | CBA | 144.4° | 180.0° |
| OAR | CAB | H7 | H8 | 120.0° | 120.1° |
| OAR | CAB | H7 | H9 | 120.0° | 120.0° |
| OAR | CAB | H8 | H9 | 120.0° | 120.0° |
| NAC | C6 | N1 | C2 | 178.9° | 180.0° |
| C6 | NAC | H21 | H22 | 120.0° | 180.0° |
| NAC | C6 | C5 | H23 | 1.3° | 0.0° |
| CAX | CAI | CBA | CAZ | 2.0° | 0.3° |
| CAX | CAI | CBA | H6 | 180.0° | 179.9° |
| CAX | CAI | CBA | OAS | 178.9° | 180.0° |
| CAI | CAX | CAF | H11 | 177.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.1° | 0.3° |
| C6 | N1 | C2 | SAT | 179.4° | 180.0° |
| N1 | C6 | NAC | H21 | 0.0° | 0.0° |
| N1 | C6 | NAC | H22 | 120.0° | 180.0° |
| N1 | C6 | C5 | H23 | 178.9° | 180.0° |
| N3 | C2 | N1 | SAT | 179.5° | 179.7° |
| N3 | C2 | SAT | CAN | 172.8° | 180.0° |
| N1 | C2 | SAT | CAN | 7.7° | 0.3° |
| NAQ | CBB | CAN | SAT | 93.5° | 89.8° |
| NAQ | CBB | CAN | H19 | 145.7° | 30.2° |
| NAQ | CBB | CAN | H20 | 27.3° | 150.2° |
| CBB | CAN | SAT | C2 | 118.4° | 180.0° |
| CBB | CAN | SAT | H19 | 120.8° | 120.0° |
| CBB | CAN | SAT | H20 | 120.8° | 120.0° |
| CBB | CAN | H19 | H20 | 117.5° | 120.0° |
| C2 | SAT | CAN | H19 | 2.4° | 60.0° |
| C2 | SAT | CAN | H20 | 120.7° | 60.0° |
| OAR | CAZ | CBA | CAI | 179.3° | 179.7° |
| OAR | CAZ | CBA | OAS | 0.0° | 0.0° |
| CAZ | OAR | CAB | H7 | 180.0° | 179.9° |
| CAZ | OAR | CAB | H8 | 60.0° | 59.9° |
| CAZ | OAR | CAB | H9 | 60.0° | 60.0° |
| OAR | CAZ | CAG | H10 | 0.5° | 0.0° |
| CAZ | CBA | CAI | OAS | 179.1° | 179.6° |
| CAZ | CBA | OAS | CAL | 156.9° | 179.7° |
| CAZ | CBA | CAI | H6 | 178.0° | 179.8° |
| CBA | CAZ | CAG | H10 | 179.8° | 180.0° |
| SAT | CAN | H19 | H20 | 117.5° | 120.0° |
| CAI | CBA | OAS | CAL | 23.9° | 0.1° |
| CBA | OAS | CAL | CAK | 146.7° | 180.0° |
| CBA | OAS | CAL | H4 | 28.3° | 60.0° |
| CBA | OAS | CAL | H5 | 94.8° | 60.0° |
| OAS | CBA | CAI | H6 | 1.2° | 0.1° |
| OAS | CAL | CAK | H4 | 118.4° | 120.0° |
| OAS | CAL | CAK | H5 | 118.4° | 120.0° |
| OAS | CAL | CAK | OAE | 146.9° | 65.0° |
| OAS | CAL | CAK | H2 | 27.5° | 55.0° |
| OAS | CAL | CAK | H3 | 93.8° | 175.0° |
| OAS | CAL | H4 | H5 | 124.5° | 120.1° |
| CAL | CAK | OAE | H2 | 119.4° | 120.0° |
| CAL | CAK | OAE | H3 | 119.4° | 120.0° |
| CAL | CAK | OAE | H1 | 180.0° | 180.0° |
| CAL | CAK | H2 | H3 | 121.8° | 120.0° |
| CAK | CAL | H4 | H5 | 124.4° | 120.0° |
| OAE | CAK | H2 | H3 | 121.8° | 120.0° |
| OAE | CAK | CAL | H4 | 94.7° | 175.0° |
| OAE | CAK | CAL | H5 | 28.4° | 55.0° |
| H1 | OAE | CAK | H2 | 60.6° | 59.9° |
| H1 | OAE | CAK | H3 | 60.6° | 60.0° |
| H2 | CAK | CAL | H4 | 145.9° | 65.0° |
| H2 | CAK | CAL | H5 | 91.0° | 175.0° |
| H3 | CAK | CAL | H4 | 24.6° | 55.0° |
| H3 | CAK | CAL | H5 | 147.8° | 65.0° |
| H7 | CAB | H8 | H9 | 120.0° | 119.9° |
| H10 | CAG | CAF | H11 | 1.5° | 0.0° |
| H12 | CAM | CAJ | H14 | 2.1° | 179.9° |
| H12 | CAM | CAJ | H15 | 118.1° | 59.9° |
| H13 | CAM | CAJ | H14 | 119.1° | 60.0° |
| H13 | CAM | CAJ | H15 | 120.7° | NaN° |
| H14 | CAJ | CAA | H16 | 60.1° | 60.0° |
| H14 | CAJ | CAA | H17 | 179.9° | 180.0° |
| H14 | CAJ | CAA | H18 | 59.9° | 60.0° |
| H15 | CAJ | CAA | H16 | 60.1° | 60.0° |
| H15 | CAJ | CAA | H17 | 59.9° | 60.0° |
| H15 | CAJ | CAA | H18 | 179.9° | 180.0° |
| H16 | CAA | H17 | H18 | 120.0° | 120.0° |
