560
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAE | C6 | sing | 1.38Å | 1.33Å | |
| CAJ | CAI | sing | 1.53Å | 1.52Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| CAI | CAH | sing | 1.47Å | 1.47Å | |
| CAI | CAK | sing | 1.51Å | 1.39Å | |
| CAH | CAG | trip | 1.17Å | 1.21Å | |
| CAG | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | NAA | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CBA | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CBA | CAZ | doub | 1.39Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | CBC | sing | 1.51Å | 1.40Å | |
| CAU | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.48Å | 1.40Å | |
| CAM | CAV | doub | 1.40Å | 1.35Å | Aromatic |
| CAZ | CAV | sing | 1.39Å | 1.34Å | Aromatic |
| CAZ | OAY | sing | 1.37Å | 1.36Å | |
| NAS | CAR | sing | 1.47Å | 1.47Å | |
| CAT | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | OAW | sing | 1.36Å | 1.37Å | |
| OAY | CAX | sing | 1.44Å | 1.44Å | |
| CBC | CBD | sing | 1.53Å | 1.52Å | |
| CAQ | CAR | sing | 1.51Å | 1.39Å | |
| CAQ | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| OAW | CAX | sing | 1.44Å | 1.44Å | |
| CAI | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.08Å | 1.08Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAT | H10 | sing | 1.08Å | 1.08Å | |
| CAU | H11 | sing | 1.08Å | 1.08Å | |
| CAX | H12 | sing | 1.09Å | 1.10Å | |
| CAX | H13 | sing | 1.09Å | 1.10Å | |
| CBA | H14 | sing | 1.08Å | 1.08Å | |
| CBC | H15 | sing | 1.09Å | 1.10Å | |
| CBC | H16 | sing | 1.09Å | 1.10Å | |
| CBD | H17 | sing | 1.09Å | 1.10Å | |
| CBD | H18 | sing | 1.09Å | 1.10Å | |
| CBD | H19 | sing | 1.09Å | 1.10Å | |
| NAA | H20 | sing | 0.97Å | 1.00Å | |
| NAA | H21 | sing | 0.97Å | 1.00Å | |
| NAE | H22 | sing | 0.97Å | 1.00Å | |
| NAE | H23 | sing | 0.97Å | 1.00Å | |
| NAS | H24 | sing | 1.01Å | 1.00Å | |
| NAS | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAE | C6 | N1 | 119.8° | 120.6° |
| NAE | C6 | C5 | 119.9° | 120.6° |
| C6 | NAE | H22 | 109.5° | 120.0° |
| C6 | NAE | H23 | 109.4° | 120.0° |
| CAJ | CAI | CAH | 110.8° | 109.5° |
| CAJ | CAI | CAK | 112.9° | 109.5° |
| CAJ | CAI | H1 | 105.1° | 109.5° |
| CAI | CAJ | H2 | 109.5° | 109.5° |
| CAI | CAJ | H3 | 109.5° | 109.5° |
| CAI | CAJ | H4 | 109.5° | 109.5° |
| N1 | C6 | C5 | 120.3° | 118.9° |
| C6 | N1 | C2 | 118.5° | 120.7° |
| C6 | C5 | CAG | 119.6° | 120.9° |
| C6 | C5 | C4 | 119.6° | 118.2° |
| N1 | C2 | NAA | 118.4° | 119.0° |
| N1 | C2 | N3 | 123.3° | 122.0° |
| CAH | CAI | CAK | 114.9° | 109.4° |
| CAI | CAH | CAG | 175.0° | 179.9° |
| CAH | CAI | H1 | 105.6° | 109.5° |
| CAI | CAK | CAL | 123.3° | 119.8° |
| CAI | CAK | CBA | 118.3° | 119.8° |
| CAK | CAI | H1 | 106.6° | 109.4° |
| CAH | CAG | C5 | 176.0° | 180.0° |
| CAG | C5 | C4 | 120.8° | 120.9° |
| C5 | C4 | N3 | 118.1° | 119.1° |
| C5 | C4 | CBC | 122.8° | 120.5° |
| NAA | C2 | N3 | 118.3° | 119.0° |
| C2 | NAA | H20 | 109.5° | 120.0° |
| C2 | NAA | H21 | 109.4° | 120.0° |
| C2 | N3 | C4 | 120.1° | 121.1° |
| CAL | CAK | CBA | 118.4° | 120.3° |
| CAK | CAL | CAM | 118.2° | 120.0° |
| CAK | CAL | H5 | 120.9° | 120.0° |
| CAK | CBA | CAZ | 121.6° | 120.3° |
| CAK | CBA | H14 | 119.2° | 119.8° |
| CAL | CAM | CAN | 116.9° | 120.1° |
| CAL | CAM | CAV | 120.7° | 119.8° |
| CAM | CAL | H5 | 120.9° | 119.9° |
| CBA | CAZ | CAV | 120.8° | 119.9° |
| CBA | CAZ | OAY | 127.7° | 131.5° |
| CAZ | CBA | H14 | 119.2° | 119.9° |
| N3 | C4 | CBC | 119.0° | 120.4° |
| C4 | CBC | CBD | 110.4° | 109.4° |
| C4 | CBC | H15 | 109.2° | 109.4° |
| C4 | CBC | H16 | 109.2° | 109.5° |
| CAT | CAU | CAN | 120.4° | 119.9° |
| CAU | CAT | CAQ | 120.1° | 120.1° |
| CAU | CAT | H10 | 120.0° | 120.0° |
| CAT | CAU | H11 | 119.8° | 120.0° |
| CAU | CAN | CAM | 119.5° | 120.1° |
| CAU | CAN | CAO | 118.5° | 119.7° |
| CAN | CAU | H11 | 119.8° | 120.1° |
| CAN | CAM | CAV | 122.4° | 120.1° |
| CAM | CAN | CAO | 122.0° | 120.2° |
| CAM | CAV | CAZ | 120.3° | 119.7° |
| CAM | CAV | OAW | 130.6° | 131.6° |
| CAV | CAZ | OAY | 111.5° | 108.6° |
| CAZ | CAV | OAW | 109.1° | 108.7° |
| CAZ | OAY | CAX | 103.4° | 105.5° |
| NAS | CAR | CAQ | 111.8° | 109.4° |
| NAS | CAR | H8 | 108.9° | 109.4° |
| NAS | CAR | H9 | 108.9° | 109.5° |
| CAR | NAS | H24 | 109.5° | 111.0° |
| CAR | NAS | H25 | 109.4° | 111.0° |
| CAT | CAQ | CAR | 121.2° | 119.9° |
| CAT | CAQ | CAP | 119.9° | 120.3° |
| CAQ | CAT | H10 | 119.9° | 120.0° |
| CAN | CAO | CAP | 121.5° | 119.9° |
| CAN | CAO | H6 | 119.2° | 120.1° |
| CAV | OAW | CAX | 104.5° | 105.5° |
| OAY | CAX | OAW | 104.8° | 103.7° |
| OAY | CAX | H12 | 110.6° | 110.6° |
| OAY | CAX | H13 | 110.6° | 110.7° |
| CBD | CBC | H15 | 109.3° | 109.5° |
| CBD | CBC | H16 | 109.3° | 109.5° |
| CBC | CBD | H17 | 109.5° | 109.5° |
| CBC | CBD | H18 | 109.5° | 109.5° |
| CBC | CBD | H19 | 109.4° | 109.5° |
| CAR | CAQ | CAP | 118.9° | 119.9° |
| CAQ | CAR | H8 | 108.9° | 109.4° |
| CAQ | CAR | H9 | 108.9° | 109.5° |
| CAQ | CAP | CAO | 119.6° | 120.1° |
| CAQ | CAP | H7 | 120.2° | 119.9° |
| CAP | CAO | H6 | 119.2° | 120.0° |
| CAO | CAP | H7 | 120.2° | 120.0° |
| OAW | CAX | H12 | 110.6° | 110.6° |
| OAW | CAX | H13 | 110.6° | 110.6° |
| H2 | CAJ | H3 | 109.5° | 109.4° |
| H2 | CAJ | H4 | 109.5° | 109.5° |
| H3 | CAJ | H4 | 109.4° | 109.5° |
| H8 | CAR | H9 | 109.4° | 109.5° |
| H12 | CAX | H13 | 109.5° | 110.5° |
| H15 | CBC | H16 | 109.5° | 109.5° |
| H17 | CBD | H18 | 109.5° | 109.5° |
| H17 | CBD | H19 | 109.5° | 109.4° |
| H18 | CBD | H19 | 109.5° | 109.5° |
| H20 | NAA | H21 | 109.5° | 120.1° |
| H22 | NAE | H23 | 109.5° | 120.0° |
| H24 | NAS | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAE | C6 | N1 | C5 | 178.8° | 179.9° |
| NAE | C6 | N1 | C2 | 180.0° | 180.0° |
| NAE | C6 | C5 | CAG | 0.6° | 0.1° |
| NAE | C6 | C5 | C4 | 179.3° | 180.0° |
| C6 | NAE | H22 | H23 | 120.0° | 180.0° |
| CAJ | CAI | CAH | CAK | 129.5° | 120.0° |
| CAJ | CAI | CAH | H1 | 113.3° | 120.1° |
| CAJ | CAI | CAK | H1 | 114.9° | 120.0° |
| CAJ | CAI | CAH | CAG | 41.7° | 91.6° |
| CAJ | CAI | CAK | CAL | 81.8° | 120.0° |
| CAJ | CAI | CAK | CBA | 97.9° | 60.3° |
| CAI | CAJ | H2 | H3 | 120.0° | 120.0° |
| CAI | CAJ | H2 | H4 | 120.0° | 120.0° |
| CAI | CAJ | H3 | H4 | 120.0° | 120.0° |
| N1 | C6 | C5 | CAG | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | N1 | C2 | NAA | 179.4° | 180.0° |
| C6 | N1 | C2 | N3 | 1.9° | 0.1° |
| N1 | C6 | NAE | H22 | 0.0° | 0.0° |
| N1 | C6 | NAE | H23 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.2° | 0.1° |
| C6 | C5 | CAG | CAH | 1.0° | 18.4° |
| C6 | C5 | CAG | C4 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.5° | 0.0° |
| C6 | C5 | C4 | CBC | 179.5° | 179.8° |
| C5 | C6 | NAE | H22 | 178.8° | 180.0° |
| C5 | C6 | NAE | H23 | 58.9° | 0.0° |
| N1 | C2 | NAA | N3 | 178.7° | 180.0° |
| N1 | C2 | N3 | C4 | 2.0° | 0.0° |
| N1 | C2 | NAA | H20 | 0.0° | 0.0° |
| N1 | C2 | NAA | H21 | 120.0° | 180.0° |
| CAH | CAI | CAK | H1 | 116.6° | 120.0° |
| CAI | CAH | CAG | C5 | 5.1° | 166.9° |
| CAH | CAI | CAK | CAL | 46.7° | 120.0° |
| CAH | CAI | CAK | CBA | 133.6° | 59.7° |
| CAH | CAI | CAJ | H2 | 180.0° | 60.0° |
| CAH | CAI | CAJ | H3 | 60.0° | 180.0° |
| CAH | CAI | CAJ | H4 | 60.0° | 60.0° |
| CAK | CAI | CAH | CAG | 171.2° | 148.5° |
| CAI | CAK | CAL | CBA | 179.7° | 179.7° |
| CAI | CAK | CAL | CAM | 179.6° | 180.0° |
| CAI | CAK | CBA | CAZ | 179.6° | 179.8° |
| CAK | CAI | CAJ | H2 | 49.4° | 180.0° |
| CAK | CAI | CAJ | H3 | 70.6° | 60.0° |
| CAK | CAI | CAJ | H4 | 169.4° | 60.0° |
| CAI | CAK | CAL | H5 | 0.4° | 0.0° |
| CAI | CAK | CBA | H14 | 0.4° | 0.0° |
| CAH | CAG | C5 | C4 | 179.0° | 161.5° |
| CAG | CAH | CAI | H1 | 71.6° | 28.5° |
| CAG | C5 | C4 | N3 | 179.5° | 180.0° |
| CAG | C5 | C4 | CBC | 0.4° | 0.3° |
| C5 | C4 | N3 | C2 | 1.2° | 0.0° |
| C5 | C4 | N3 | CBC | 179.1° | 179.8° |
| C5 | C4 | CBC | CBD | 101.2° | 89.7° |
| C5 | C4 | CBC | H15 | 138.7° | 30.2° |
| C5 | C4 | CBC | H16 | 19.0° | 150.3° |
| NAA | C2 | N3 | C4 | 179.4° | 180.0° |
| C2 | NAA | H20 | H21 | 120.0° | 180.0° |
| C2 | N3 | C4 | CBC | 179.7° | 179.8° |
| N3 | C2 | NAA | H20 | 178.7° | 180.0° |
| N3 | C2 | NAA | H21 | 61.3° | 0.0° |
| CAK | CAL | CAM | H5 | 180.0° | 180.0° |
| CAL | CAK | CBA | CAZ | 0.7° | 0.5° |
| CAK | CAL | CAM | CAN | 179.2° | 180.0° |
| CAK | CAL | CAM | CAV | 1.1° | 0.1° |
| CAL | CAK | CAI | H1 | 163.3° | 0.0° |
| CAL | CAK | CBA | H14 | 179.3° | 179.8° |
| CBA | CAK | CAL | CAM | 0.1° | 0.2° |
| CAK | CBA | CAZ | H14 | 180.0° | 179.8° |
| CAK | CBA | CAZ | CAV | 0.6° | 0.5° |
| CAK | CBA | CAZ | OAY | 179.6° | 179.8° |
| CBA | CAK | CAI | H1 | 17.0° | 179.7° |
| CBA | CAK | CAL | H5 | 179.8° | 179.8° |
| CAL | CAM | CAN | CAU | 7.2° | 129.8° |
| CAL | CAM | CAN | CAV | 178.0° | 180.0° |
| CAL | CAM | CAV | CAZ | 1.2° | 0.1° |
| CAL | CAM | CAN | CAO | 173.6° | 50.0° |
| CAL | CAM | CAV | OAW | 179.9° | 180.0° |
| CBA | CAZ | CAV | CAM | 0.3° | 0.2° |
| CBA | CAZ | CAV | OAY | 179.1° | 179.8° |
| CBA | CAZ | CAV | OAW | 179.3° | 179.7° |
| CBA | CAZ | OAY | CAX | 165.0° | 163.0° |
| N3 | C4 | CBC | CBD | 77.8° | 90.0° |
| N3 | C4 | CBC | H15 | 42.3° | 150.0° |
| N3 | C4 | CBC | H16 | 162.0° | 30.0° |
| C4 | CBC | CBD | H15 | 120.1° | 119.9° |
| C4 | CBC | CBD | H16 | 120.1° | 120.0° |
| C4 | CBC | H15 | H16 | 119.6° | 120.0° |
| C4 | CBC | CBD | H17 | 180.0° | 60.1° |
| C4 | CBC | CBD | H18 | 60.0° | 60.0° |
| C4 | CBC | CBD | H19 | 60.0° | 180.0° |
| CAT | CAU | CAN | H11 | 180.0° | 179.6° |
| CAT | CAU | CAN | CAM | 179.7° | 179.8° |
| CAU | CAT | CAQ | H10 | 180.0° | 179.8° |
| CAT | CAU | CAN | CAO | 0.4° | 0.5° |
| CAU | CAT | CAQ | CAR | 179.6° | 179.8° |
| CAU | CAT | CAQ | CAP | 0.2° | 0.3° |
| CAU | CAN | CAM | CAO | 179.3° | 179.7° |
| CAU | CAN | CAM | CAV | 170.9° | 50.3° |
| CAN | CAU | CAT | CAQ | 0.4° | 0.5° |
| CAU | CAN | CAO | CAP | 0.1° | 0.3° |
| CAU | CAN | CAO | H6 | 179.9° | 179.8° |
| CAN | CAU | CAT | H10 | 179.6° | 179.7° |
| CAN | CAM | CAV | CAZ | 179.2° | 180.0° |
| CAN | CAM | CAV | OAW | 2.1° | 0.0° |
| CAM | CAN | CAO | CAP | 179.4° | 180.0° |
| CAN | CAM | CAL | H5 | 0.8° | 0.0° |
| CAM | CAN | CAO | H6 | 0.6° | 0.1° |
| CAM | CAN | CAU | H11 | 0.3° | 0.3° |
| CAM | CAV | CAZ | OAW | 179.0° | 179.9° |
| CAM | CAV | CAZ | OAY | 178.8° | 180.0° |
| CAV | CAM | CAN | CAO | 8.4° | 130.0° |
| CAM | CAV | OAW | CAX | 165.5° | 162.8° |
| CAV | CAM | CAL | H5 | 178.9° | 179.9° |
| CAV | CAZ | OAY | CAX | 15.9° | 17.2° |
| CAZ | CAV | OAW | CAX | 15.6° | 17.3° |
| CAV | CAZ | CBA | H14 | 179.4° | 179.8° |
| OAY | CAZ | CAV | OAW | 0.2° | 0.0° |
| CAZ | OAY | CAX | OAW | 24.6° | 27.1° |
| CAZ | OAY | CAX | H12 | 143.8° | 91.5° |
| CAZ | OAY | CAX | H13 | 94.7° | 145.7° |
| OAY | CAZ | CBA | H14 | 0.4° | 0.1° |
| NAS | CAR | CAQ | CAT | 89.0° | 90.0° |
| NAS | CAR | CAQ | H8 | 120.4° | 119.9° |
| NAS | CAR | CAQ | H9 | 120.4° | 120.0° |
| NAS | CAR | CAQ | CAP | 91.2° | 90.1° |
| NAS | CAR | H8 | H9 | 118.9° | 120.1° |
| CAR | NAS | H24 | H25 | 120.0° | 124.0° |
| CAT | CAQ | CAR | CAP | 179.8° | 180.0° |
| CAT | CAQ | CAP | CAO | 0.0° | 0.1° |
| CAT | CAQ | CAP | H7 | 180.0° | 180.0° |
| CAT | CAQ | CAR | H8 | 31.3° | 29.9° |
| CAT | CAQ | CAR | H9 | 150.6° | 150.0° |
| CAQ | CAT | CAU | H11 | 179.5° | 180.0° |
| CAN | CAO | CAP | CAQ | 0.1° | 0.1° |
| CAN | CAO | CAP | H6 | 180.0° | 179.9° |
| CAN | CAO | CAP | H7 | 179.9° | 180.0° |
| CAO | CAN | CAU | H11 | 179.6° | 180.0° |
| CAV | OAW | CAX | OAY | 24.8° | 27.1° |
| CAV | OAW | CAX | H12 | 144.1° | 91.4° |
| CAV | OAW | CAX | H13 | 94.4° | 145.8° |
| OAY | CAX | OAW | H12 | 119.3° | 118.5° |
| OAY | CAX | OAW | H13 | 119.2° | 118.7° |
| OAY | CAX | H12 | H13 | 122.2° | 122.9° |
| CBD | CBC | H15 | H16 | 119.6° | 120.0° |
| CBC | CBD | H17 | H18 | 120.0° | 120.0° |
| CBC | CBD | H17 | H19 | 120.0° | 120.0° |
| CBC | CBD | H18 | H19 | 120.0° | 120.0° |
| CAR | CAQ | CAP | CAO | 179.8° | 180.0° |
| CAR | CAQ | CAP | H7 | 0.2° | 0.0° |
| CAQ | CAR | H8 | H9 | 118.9° | 120.0° |
| CAR | CAQ | CAT | H10 | 0.4° | 0.1° |
| CAQ | CAR | NAS | H24 | 180.0° | 56.0° |
| CAQ | CAR | NAS | H25 | 60.0° | 180.0° |
| CAQ | CAP | CAO | H7 | 180.0° | 179.9° |
| CAQ | CAP | CAO | H6 | 179.9° | 180.0° |
| CAP | CAQ | CAR | H8 | 148.5° | 150.0° |
| CAP | CAQ | CAR | H9 | 29.2° | 29.9° |
| CAP | CAQ | CAT | H10 | 179.8° | 179.9° |
| OAW | CAX | H12 | H13 | 122.1° | 122.8° |
| H1 | CAI | CAJ | H2 | 66.3° | 60.1° |
| H1 | CAI | CAJ | H3 | 173.6° | 59.9° |
| H1 | CAI | CAJ | H4 | 53.7° | 179.9° |
| H2 | CAJ | H3 | H4 | 120.0° | 119.9° |
| H6 | CAO | CAP | H7 | 0.1° | 0.1° |
| H8 | CAR | NAS | H24 | 59.6° | 63.9° |
| H8 | CAR | NAS | H25 | 60.4° | 60.1° |
| H9 | CAR | NAS | H24 | 59.6° | 176.0° |
| H9 | CAR | NAS | H25 | 179.6° | 60.0° |
| H10 | CAT | CAU | H11 | 0.4° | 0.2° |
| H15 | CBC | CBD | H17 | 59.9° | NaN° |
| H15 | CBC | CBD | H18 | 179.9° | 60.0° |
| H15 | CBC | CBD | H19 | 60.1° | 60.0° |
| H16 | CBC | CBD | H17 | 59.9° | 60.0° |
| H16 | CBC | CBD | H18 | 60.1° | 180.0° |
| H16 | CBC | CBD | H19 | 179.9° | 60.0° |
| H17 | CBD | H18 | H19 | 120.0° | 120.0° |
