2H1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAJ | C6 | sing | 1.38Å | 1.34Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| CAZ | OAY | sing | 1.43Å | 1.43Å | |
| CAZ | CBA | sing | 1.51Å | 1.41Å | |
| OAY | CAU | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.41Å | 1.35Å | Aromatic |
| C5 | CAI | sing | 1.46Å | 1.35Å | Aromatic |
| CAU | NAT | doub | 1.32Å | 1.36Å | Aromatic |
| CAU | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| NAT | CAQ | sing | 1.34Å | 1.35Å | Aromatic |
| CAV | CAW | doub | 1.36Å | 1.39Å | Aromatic |
| CAX | CAP | sing | 1.51Å | 1.40Å | |
| CAQ | CAP | doub | 1.41Å | 1.40Å | Aromatic |
| CAQ | CAR | sing | 1.42Å | 1.40Å | Aromatic |
| CAP | CAO | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| CAW | CAR | sing | 1.41Å | 1.39Å | Aromatic |
| CAR | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CBB | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CBC | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CBA | CBF | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAI | sing | 1.48Å | 1.34Å | |
| C4 | NAG | sing | 1.36Å | 1.33Å | Aromatic |
| CAI | NAH | doub | 1.31Å | 1.33Å | Aromatic |
| CBC | CBD | doub | 1.38Å | 1.39Å | Aromatic |
| CBF | CBE | doub | 1.38Å | 1.39Å | Aromatic |
| NAG | NAH | sing | 1.40Å | 1.22Å | Aromatic |
| NAG | CAK | sing | 1.46Å | 1.45Å | |
| CAM | CAK | sing | 1.53Å | 1.54Å | |
| CBD | CBE | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.53Å | 1.52Å | |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| NAJ | H9 | sing | 0.97Å | 1.00Å | |
| NAJ | H10 | sing | 0.97Å | 1.00Å | |
| CAS | H11 | sing | 1.08Å | 1.08Å | |
| CAO | H12 | sing | 1.08Å | 1.08Å | |
| CAX | H13 | sing | 1.09Å | 1.10Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| CAX | H15 | sing | 1.09Å | 1.10Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAV | H17 | sing | 1.08Å | 1.08Å | |
| CAZ | H18 | sing | 1.09Å | 1.10Å | |
| CAZ | H19 | sing | 1.09Å | 1.10Å | |
| CBB | H20 | sing | 1.08Å | 1.08Å | |
| CBC | H21 | sing | 1.08Å | 1.08Å | |
| CBD | H22 | sing | 1.08Å | 1.08Å | |
| CBE | H23 | sing | 1.08Å | 1.08Å | |
| CBF | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAJ | C6 | N1 | 118.9° | 120.8° |
| NAJ | C6 | C5 | 119.8° | 120.8° |
| C6 | NAJ | H9 | 109.5° | 120.0° |
| C6 | NAJ | H10 | 109.4° | 120.0° |
| C6 | N1 | C2 | 119.8° | 121.1° |
| N1 | C6 | C5 | 121.3° | 118.4° |
| N1 | C2 | N3 | 118.3° | 122.6° |
| N1 | C2 | H8 | 120.8° | 118.7° |
| C6 | C5 | C4 | 118.9° | 118.5° |
| C6 | C5 | CAI | 137.7° | 135.0° |
| C2 | N3 | C4 | 119.4° | 120.7° |
| N3 | C2 | H8 | 120.8° | 118.7° |
| OAY | CAZ | CBA | 106.1° | 109.5° |
| CAZ | OAY | CAU | 112.9° | 117.0° |
| OAY | CAZ | H18 | 110.3° | 109.5° |
| OAY | CAZ | H19 | 110.3° | 109.4° |
| CAZ | CBA | CBB | 120.2° | 120.0° |
| CAZ | CBA | CBF | 120.8° | 120.0° |
| CBA | CAZ | H18 | 110.3° | 109.4° |
| CBA | CAZ | H19 | 110.3° | 109.5° |
| OAY | CAU | NAT | 120.5° | 119.2° |
| OAY | CAU | CAV | 119.6° | 119.2° |
| C4 | C5 | CAI | 103.4° | 106.5° |
| C5 | C4 | N3 | 122.2° | 118.6° |
| C5 | C4 | NAG | 108.0° | 106.9° |
| C5 | CAI | CAN | 130.1° | 126.3° |
| C5 | CAI | NAH | 108.9° | 107.4° |
| NAT | CAU | CAV | 119.9° | 121.6° |
| CAU | NAT | CAQ | 121.7° | 121.3° |
| CAU | CAV | CAW | 119.6° | 119.9° |
| CAU | CAV | H17 | 120.2° | 120.0° |
| NAT | CAQ | CAP | 120.3° | 120.8° |
| NAT | CAQ | CAR | 119.8° | 119.8° |
| CAV | CAW | CAR | 118.6° | 118.3° |
| CAV | CAW | H16 | 120.7° | 120.9° |
| CAW | CAV | H17 | 120.2° | 120.1° |
| CAX | CAP | CAQ | 120.6° | 120.0° |
| CAX | CAP | CAO | 119.9° | 119.9° |
| CAP | CAX | H13 | 109.5° | 109.5° |
| CAP | CAX | H14 | 109.4° | 109.5° |
| CAP | CAX | H15 | 109.5° | 109.5° |
| CAP | CAQ | CAR | 119.9° | 119.4° |
| CAQ | CAP | CAO | 119.6° | 120.1° |
| CAQ | CAR | CAW | 120.4° | 119.1° |
| CAQ | CAR | CAS | 119.9° | 119.7° |
| CAP | CAO | CAN | 120.7° | 120.9° |
| CAP | CAO | H12 | 119.6° | 119.5° |
| N3 | C4 | NAG | 129.8° | 134.5° |
| CAW | CAR | CAS | 119.7° | 121.2° |
| CAR | CAW | H16 | 120.7° | 120.8° |
| CAR | CAS | CAN | 120.6° | 119.4° |
| CAR | CAS | H11 | 119.7° | 120.3° |
| CBA | CBB | CBC | 120.1° | 120.0° |
| CBB | CBA | CBF | 119.0° | 120.0° |
| CBA | CBB | H20 | 119.9° | 120.0° |
| CBB | CBC | CBD | 120.5° | 120.0° |
| CBC | CBB | H20 | 119.9° | 120.0° |
| CBB | CBC | H21 | 119.8° | 120.0° |
| CAO | CAN | CAS | 119.2° | 120.4° |
| CAO | CAN | CAI | 120.9° | 119.8° |
| CAN | CAO | H12 | 119.6° | 119.6° |
| CBA | CBF | CBE | 120.8° | 120.0° |
| CBA | CBF | H24 | 119.6° | 120.0° |
| CAS | CAN | CAI | 119.9° | 119.8° |
| CAN | CAS | H11 | 119.7° | 120.3° |
| CAN | CAI | NAH | 120.9° | 126.3° |
| C4 | NAG | NAH | 110.6° | 109.4° |
| C4 | NAG | CAK | 122.4° | 125.2° |
| CAI | NAH | NAG | 109.0° | 109.9° |
| CBC | CBD | CBE | 119.9° | 120.0° |
| CBD | CBC | H21 | 119.8° | 120.0° |
| CBC | CBD | H22 | 120.0° | 120.0° |
| CBF | CBE | CBD | 119.7° | 120.0° |
| CBF | CBE | H23 | 120.2° | 120.0° |
| CBE | CBF | H24 | 119.6° | 119.9° |
| NAH | NAG | CAK | 127.0° | 125.3° |
| NAG | CAK | CAM | 110.0° | 109.5° |
| NAG | CAK | CAL | 109.2° | 109.4° |
| NAG | CAK | H4 | 109.7° | 109.5° |
| CAM | CAK | CAL | 110.6° | 109.5° |
| CAM | CAK | H4 | 108.6° | 109.5° |
| CAK | CAM | H5 | 109.5° | 109.5° |
| CAK | CAM | H6 | 109.5° | 109.4° |
| CAK | CAM | H7 | 109.5° | 109.5° |
| CBE | CBD | H22 | 120.1° | 119.9° |
| CBD | CBE | H23 | 120.1° | 120.0° |
| CAK | CAL | H1 | 109.5° | 109.5° |
| CAK | CAL | H2 | 109.5° | 109.5° |
| CAK | CAL | H3 | 109.5° | 109.5° |
| CAL | CAK | H4 | 108.8° | 109.5° |
| H1 | CAL | H2 | 109.4° | 109.5° |
| H1 | CAL | H3 | 109.4° | 109.4° |
| H2 | CAL | H3 | 109.5° | 109.5° |
| H5 | CAM | H6 | 109.5° | 109.5° |
| H5 | CAM | H7 | 109.4° | 109.4° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H9 | NAJ | H10 | 109.5° | 120.0° |
| H13 | CAX | H14 | 109.5° | 109.4° |
| H13 | CAX | H15 | 109.5° | 109.5° |
| H14 | CAX | H15 | 109.5° | 109.5° |
| H18 | CAZ | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAJ | C6 | N1 | C5 | 177.1° | 180.0° |
| NAJ | C6 | N1 | C2 | 178.4° | 180.0° |
| NAJ | C6 | C5 | C4 | 177.8° | 180.0° |
| NAJ | C6 | C5 | CAI | 1.5° | 0.3° |
| C6 | NAJ | H9 | H10 | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| N1 | C6 | C5 | CAI | 178.6° | 179.7° |
| C6 | N1 | C2 | H8 | 179.2° | 180.0° |
| N1 | C6 | NAJ | H9 | 0.0° | 16.3° |
| N1 | C6 | NAJ | H10 | 120.0° | 163.7° |
| C2 | N1 | C6 | C5 | 1.3° | 0.0° |
| N1 | C2 | N3 | H8 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C6 | C5 | C4 | CAI | 179.5° | 179.7° |
| C6 | C5 | C4 | N3 | 0.3° | 0.0° |
| C6 | C5 | CAI | CAN | 1.9° | 0.0° |
| C6 | C5 | C4 | NAG | 179.6° | 180.0° |
| C6 | C5 | CAI | NAH | 179.4° | 179.9° |
| C5 | C6 | NAJ | H9 | 177.1° | 163.7° |
| C5 | C6 | NAJ | H10 | 62.8° | 16.3° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| C2 | N3 | C4 | NAG | 179.9° | 180.0° |
| OAY | CAZ | CBA | H18 | 119.4° | 120.0° |
| OAY | CAZ | CBA | H19 | 119.5° | 120.0° |
| CAZ | OAY | CAU | NAT | 10.8° | 0.0° |
| CAZ | OAY | CAU | CAV | 168.7° | 180.0° |
| OAY | CAZ | CBA | CBB | 69.1° | 89.7° |
| OAY | CAZ | CBA | CBF | 111.1° | 90.0° |
| OAY | CAZ | H18 | H19 | 121.5° | 120.0° |
| CBA | CAZ | OAY | CAU | 131.2° | 180.0° |
| CAZ | CBA | CBB | CBF | 179.8° | 179.7° |
| CAZ | CBA | CBB | CBC | 179.7° | 180.0° |
| CAZ | CBA | CBF | CBE | 180.0° | 179.8° |
| CBA | CAZ | H18 | H19 | 121.6° | 120.0° |
| CAZ | CBA | CBB | H20 | 0.3° | 0.0° |
| CAZ | CBA | CBF | H24 | 0.0° | 0.0° |
| OAY | CAU | NAT | CAV | 179.5° | 180.0° |
| OAY | CAU | NAT | CAQ | 179.9° | 180.0° |
| OAY | CAU | CAV | CAW | 179.7° | 179.8° |
| OAY | CAU | CAV | H17 | 0.3° | 0.0° |
| CAU | OAY | CAZ | H18 | 11.7° | 60.0° |
| CAU | OAY | CAZ | H19 | 109.3° | 60.0° |
| C5 | C4 | N3 | NAG | 179.2° | 180.0° |
| C4 | C5 | CAI | CAN | 178.8° | 179.7° |
| C4 | C5 | CAI | NAH | 1.2° | 0.4° |
| C5 | C4 | NAG | NAH | 0.1° | 0.0° |
| C5 | C4 | NAG | CAK | 179.5° | 179.7° |
| CAI | C5 | C4 | N3 | 179.8° | 179.8° |
| C5 | CAI | CAN | CAO | 134.4° | 135.6° |
| C5 | CAI | CAN | CAS | 49.1° | 44.7° |
| C5 | CAI | CAN | NAH | 177.3° | 179.9° |
| CAI | C5 | C4 | NAG | 0.8° | 0.2° |
| C5 | CAI | NAH | NAG | 1.2° | 0.4° |
| NAT | CAU | CAV | CAW | 0.2° | 0.2° |
| CAU | NAT | CAQ | CAP | 179.6° | 180.0° |
| CAU | NAT | CAQ | CAR | 0.7° | 0.3° |
| NAT | CAU | CAV | H17 | 179.9° | 180.0° |
| CAV | CAU | NAT | CAQ | 0.5° | 0.0° |
| CAU | CAV | CAW | H17 | 180.0° | 179.7° |
| CAU | CAV | CAW | CAR | 0.1° | 0.2° |
| CAU | CAV | CAW | H16 | 179.9° | 179.8° |
| NAT | CAQ | CAP | CAX | 0.0° | 0.1° |
| NAT | CAQ | CAP | CAR | 179.7° | 179.8° |
| NAT | CAQ | CAP | CAO | 179.6° | 180.0° |
| NAT | CAQ | CAR | CAW | 0.4° | 0.3° |
| NAT | CAQ | CAR | CAS | 180.0° | 180.0° |
| CAV | CAW | CAR | CAQ | 0.1° | 0.0° |
| CAV | CAW | CAR | H16 | 180.0° | 180.0° |
| CAV | CAW | CAR | CAS | 179.6° | 179.8° |
| CAX | CAP | CAQ | CAO | 179.6° | 180.0° |
| CAX | CAP | CAQ | CAR | 179.7° | 179.7° |
| CAX | CAP | CAO | CAN | 178.9° | 180.0° |
| CAX | CAP | CAO | H12 | 1.0° | 0.0° |
| CAP | CAX | H13 | H14 | 120.0° | 120.0° |
| CAP | CAX | H13 | H15 | 120.0° | 120.1° |
| CAP | CAX | H14 | H15 | 120.0° | 120.1° |
| CAP | CAQ | CAR | CAW | 179.9° | 180.0° |
| CAP | CAQ | CAR | CAS | 0.3° | 0.2° |
| CAQ | CAP | CAO | CAN | 0.6° | 0.0° |
| CAQ | CAP | CAO | H12 | 179.4° | 180.0° |
| CAQ | CAP | CAX | H13 | 90.2° | 90.0° |
| CAQ | CAP | CAX | H14 | 149.8° | 30.0° |
| CAQ | CAP | CAX | H15 | 29.8° | 150.0° |
| CAR | CAQ | CAP | CAO | 0.1° | 0.3° |
| CAQ | CAR | CAW | CAS | 179.5° | 179.7° |
| CAQ | CAR | CAS | CAN | 1.6° | 0.1° |
| CAQ | CAR | CAS | H11 | 178.4° | 180.0° |
| CAQ | CAR | CAW | H16 | 179.9° | 180.0° |
| CAP | CAO | CAN | H12 | 180.0° | 179.9° |
| CAP | CAO | CAN | CAS | 1.8° | 0.3° |
| CAP | CAO | CAN | CAI | 178.3° | 179.9° |
| CAO | CAP | CAX | H13 | 90.2° | 90.0° |
| CAO | CAP | CAX | H14 | 29.8° | 150.0° |
| CAO | CAP | CAX | H15 | 149.8° | 30.0° |
| N3 | C4 | NAG | NAH | 179.4° | 180.0° |
| N3 | C4 | NAG | CAK | 0.3° | 0.3° |
| C4 | N3 | C2 | H8 | 179.9° | 180.0° |
| CAW | CAR | CAS | CAN | 178.9° | 179.7° |
| CAW | CAR | CAS | H11 | 1.1° | 0.2° |
| CAR | CAW | CAV | H17 | 179.9° | 180.0° |
| CAR | CAS | CAN | CAO | 2.3° | 0.3° |
| CAR | CAS | CAN | H11 | 180.0° | 179.9° |
| CAR | CAS | CAN | CAI | 178.8° | 180.0° |
| CAS | CAR | CAW | H16 | 0.4° | 0.3° |
| CBA | CBB | CBC | H20 | 180.0° | 180.0° |
| CBA | CBB | CBC | CBD | 0.2° | 0.0° |
| CBB | CBA | CBF | CBE | 0.2° | 0.5° |
| CBB | CBA | CAZ | H18 | 171.4° | 150.3° |
| CBB | CBA | CAZ | H19 | 50.3° | 30.3° |
| CBA | CBB | CBC | H21 | 179.8° | 180.0° |
| CBB | CBA | CBF | H24 | 179.8° | 179.7° |
| CBC | CBB | CBA | CBF | 0.1° | 0.3° |
| CBB | CBC | CBD | H21 | 180.0° | 180.0° |
| CBB | CBC | CBD | CBE | 0.0° | 0.0° |
| CBB | CBC | CBD | H22 | 180.0° | 179.9° |
| CAO | CAN | CAS | CAI | 176.5° | 179.6° |
| CAO | CAN | CAI | NAH | 48.3° | 44.2° |
| CAO | CAN | CAS | H11 | 177.7° | 179.8° |
| CBA | CBF | CBE | H24 | 180.0° | 179.8° |
| CBA | CBF | CBE | CBD | 0.4° | 0.5° |
| CBF | CBA | CAZ | H18 | 8.4° | 30.0° |
| CBF | CBA | CAZ | H19 | 129.5° | 150.0° |
| CBF | CBA | CBB | H20 | 179.9° | 179.7° |
| CBA | CBF | CBE | H23 | 179.6° | 179.8° |
| CAS | CAN | CAI | NAH | 128.2° | 135.4° |
| CAS | CAN | CAO | H12 | 178.2° | 179.7° |
| CAN | CAI | NAH | NAG | 179.0° | 179.7° |
| CAI | CAN | CAS | H11 | 1.2° | 0.1° |
| CAI | CAN | CAO | H12 | 1.7° | 0.0° |
| C4 | NAG | NAH | CAI | 0.7° | 0.2° |
| C4 | NAG | NAH | CAK | 179.6° | 179.7° |
| C4 | NAG | CAK | CAM | 112.9° | 120.3° |
| C4 | NAG | CAK | CAL | 125.6° | 119.7° |
| C4 | NAG | CAK | H4 | 6.5° | 0.3° |
| CAI | NAH | NAG | CAK | 179.7° | 180.0° |
| CBC | CBD | CBE | CBF | 0.3° | 0.2° |
| CBC | CBD | CBE | H22 | 180.0° | 179.9° |
| CBD | CBC | CBB | H20 | 179.8° | 180.0° |
| CBC | CBD | CBE | H23 | 179.8° | 180.0° |
| CBF | CBE | CBD | H23 | 180.0° | 179.8° |
| CBF | CBE | CBD | H22 | 179.7° | 179.9° |
| NAH | NAG | CAK | CAM | 67.5° | 60.0° |
| NAH | NAG | CAK | CAL | 54.0° | 60.0° |
| NAH | NAG | CAK | H4 | 173.1° | 180.0° |
| NAG | CAK | CAM | CAL | 120.7° | 120.0° |
| NAG | CAK | CAM | H4 | 120.0° | 120.0° |
| NAG | CAK | CAL | H4 | 119.7° | 120.0° |
| NAG | CAK | CAL | H1 | 180.0° | 179.9° |
| NAG | CAK | CAL | H2 | 60.0° | 60.0° |
| NAG | CAK | CAL | H3 | 60.0° | 60.0° |
| NAG | CAK | CAM | H5 | 180.0° | 60.0° |
| NAG | CAK | CAM | H6 | 60.0° | 60.0° |
| NAG | CAK | CAM | H7 | 60.0° | 179.9° |
| CAM | CAK | CAL | H4 | 119.2° | 120.0° |
| CAM | CAK | CAL | H1 | 58.8° | 60.0° |
| CAM | CAK | CAL | H2 | 61.1° | 180.0° |
| CAM | CAK | CAL | H3 | 178.8° | 59.9° |
| CAK | CAM | H5 | H6 | 120.0° | 120.0° |
| CAK | CAM | H5 | H7 | 120.0° | 120.0° |
| CAK | CAM | H6 | H7 | 120.0° | 120.0° |
| CBE | CBD | CBC | H21 | 180.0° | 180.0° |
| CBD | CBE | CBF | H24 | 179.6° | 179.8° |
| CAK | CAL | H1 | H2 | 120.0° | 120.0° |
| CAK | CAL | H1 | H3 | 120.0° | 119.9° |
| CAK | CAL | H2 | H3 | 120.0° | 120.0° |
| CAL | CAK | CAM | H5 | 59.3° | 60.0° |
| CAL | CAK | CAM | H6 | 179.3° | 180.0° |
| CAL | CAK | CAM | H7 | 60.7° | 60.0° |
| H1 | CAL | H2 | H3 | 119.9° | 120.0° |
| H1 | CAL | CAK | H4 | 60.3° | 60.0° |
| H2 | CAL | CAK | H4 | 179.7° | 60.0° |
| H3 | CAL | CAK | H4 | 59.7° | 179.9° |
| H4 | CAK | CAM | H5 | 60.0° | 180.0° |
| H4 | CAK | CAM | H6 | 60.0° | 60.0° |
| H4 | CAK | CAM | H7 | 180.0° | 60.0° |
| H5 | CAM | H6 | H7 | 120.0° | 120.0° |
| H13 | CAX | H14 | H15 | 120.0° | 120.0° |
| H16 | CAW | CAV | H17 | 0.1° | 0.0° |
| H20 | CBB | CBC | H21 | 0.2° | 0.0° |
| H21 | CBC | CBD | H22 | 0.0° | 0.1° |
| H22 | CBD | CBE | H23 | 0.3° | 0.1° |
| H23 | CBE | CBF | H24 | 0.3° | 0.0° |
