5N1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAU | NAT | doub | 1.32Å | 1.40Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| NAT | CAS | sing | 1.32Å | 1.40Å | Aromatic |
| CAV | CAQ | doub | 1.40Å | 1.39Å | Aromatic |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAM | sing | 1.48Å | 1.39Å | |
| CAJ | CAI | sing | 1.53Å | 1.53Å | |
| CAM | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.33Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.39Å | 1.33Å | Aromatic |
| CAO | OAY | sing | 1.37Å | 1.36Å | |
| CAK | CAP | sing | 1.39Å | 1.33Å | Aromatic |
| CAK | CAI | sing | 1.51Å | 1.39Å | |
| CAP | OAW | sing | 1.36Å | 1.36Å | |
| CAI | CAH | sing | 1.47Å | 1.47Å | |
| OAY | CAX | sing | 1.44Å | 1.45Å | |
| OAW | CAX | sing | 1.44Å | 1.44Å | |
| CAH | CAG | trip | 1.17Å | 1.23Å | |
| CAG | C5 | sing | 1.43Å | 1.44Å | |
| NAZ | C6 | sing | 1.38Å | 1.33Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| CBC | CBB | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| CBB | C4 | sing | 1.51Å | 1.39Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | NBA | sing | 1.38Å | 1.33Å | |
| CBC | H1 | sing | 1.09Å | 1.10Å | |
| CBC | H2 | sing | 1.09Å | 1.10Å | |
| CBC | H3 | sing | 1.09Å | 1.10Å | |
| CBB | H4 | sing | 1.09Å | 1.10Å | |
| CBB | H5 | sing | 1.09Å | 1.10Å | |
| NBA | H6 | sing | 0.97Å | 1.00Å | |
| NBA | H7 | sing | 0.97Å | 1.00Å | |
| NAZ | H8 | sing | 0.97Å | 1.00Å | |
| NAZ | H9 | sing | 0.97Å | 1.00Å | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.08Å | 1.08Å | |
| CAX | H15 | sing | 1.09Å | 1.10Å | |
| CAX | H16 | sing | 1.09Å | 1.10Å | |
| CAN | H17 | sing | 1.08Å | 1.08Å | |
| CAR | H18 | sing | 1.08Å | 1.08Å | |
| CAS | H19 | sing | 1.08Å | 1.08Å | |
| CAU | H20 | sing | 1.08Å | 1.08Å | |
| CAV | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAT | CAU | CAV | 119.9° | 120.9° |
| CAU | NAT | CAS | 119.7° | 122.0° |
| NAT | CAU | H20 | 120.1° | 119.6° |
| CAU | CAV | CAQ | 120.1° | 119.0° |
| CAV | CAU | H20 | 120.0° | 119.5° |
| CAU | CAV | H21 | 119.9° | 120.5° |
| NAT | CAS | CAR | 119.9° | 120.8° |
| NAT | CAS | H19 | 120.0° | 119.6° |
| CAV | CAQ | CAR | 120.2° | 118.2° |
| CAV | CAQ | CAM | 119.9° | 120.9° |
| CAQ | CAV | H21 | 119.9° | 120.5° |
| CAS | CAR | CAQ | 120.1° | 119.0° |
| CAS | CAR | H18 | 119.9° | 120.5° |
| CAR | CAS | H19 | 120.1° | 119.6° |
| CAR | CAQ | CAM | 119.9° | 120.9° |
| CAQ | CAR | H18 | 120.0° | 120.5° |
| CAQ | CAM | CAN | 120.8° | 120.1° |
| CAQ | CAM | CAL | 120.7° | 120.0° |
| CAJ | CAI | CAK | 109.5° | 109.5° |
| CAJ | CAI | CAH | 109.5° | 109.5° |
| CAJ | CAI | H10 | 108.5° | 109.5° |
| CAI | CAJ | H11 | 109.5° | 109.5° |
| CAI | CAJ | H12 | 109.5° | 109.5° |
| CAI | CAJ | H13 | 109.4° | 109.5° |
| CAN | CAM | CAL | 118.5° | 119.9° |
| CAM | CAN | CAO | 121.0° | 119.9° |
| CAM | CAN | H17 | 119.5° | 120.0° |
| CAM | CAL | CAK | 117.9° | 120.0° |
| CAM | CAL | H14 | 121.1° | 120.0° |
| CAN | CAO | CAP | 120.6° | 120.0° |
| CAN | CAO | OAY | 128.5° | 131.4° |
| CAO | CAN | H17 | 119.5° | 120.0° |
| CAL | CAK | CAP | 121.2° | 120.2° |
| CAL | CAK | CAI | 119.5° | 119.9° |
| CAK | CAL | H14 | 121.1° | 120.0° |
| CAP | CAO | OAY | 111.0° | 108.6° |
| CAO | CAP | CAK | 120.8° | 120.0° |
| CAO | CAP | OAW | 110.8° | 108.6° |
| CAO | OAY | CAX | 103.9° | 105.5° |
| CAP | CAK | CAI | 119.4° | 119.9° |
| CAK | CAP | OAW | 128.3° | 131.4° |
| CAK | CAI | CAH | 109.5° | 109.4° |
| CAK | CAI | H10 | 110.5° | 109.5° |
| CAP | OAW | CAX | 104.0° | 105.5° |
| CAI | CAH | CAG | 179.9° | 180.0° |
| CAH | CAI | H10 | 109.4° | 109.5° |
| OAY | CAX | OAW | 105.6° | 103.8° |
| OAY | CAX | H15 | 110.4° | 110.6° |
| OAY | CAX | H16 | 110.4° | 110.7° |
| OAW | CAX | H15 | 110.4° | 110.5° |
| OAW | CAX | H16 | 110.4° | 110.6° |
| CAH | CAG | C5 | 180.0° | 180.0° |
| CAG | C5 | C6 | 120.7° | 120.9° |
| CAG | C5 | C4 | 121.2° | 120.9° |
| NAZ | C6 | C5 | 117.0° | 120.6° |
| NAZ | C6 | N1 | 122.4° | 120.6° |
| C6 | NAZ | H8 | 109.5° | 120.0° |
| C6 | NAZ | H9 | 109.5° | 120.0° |
| C6 | C5 | C4 | 118.1° | 118.3° |
| C5 | C6 | N1 | 120.6° | 118.8° |
| C5 | C4 | CBB | 120.9° | 120.5° |
| C5 | C4 | N3 | 119.3° | 119.0° |
| CBC | CBB | C4 | 109.5° | 109.5° |
| CBB | CBC | H1 | 109.5° | 109.5° |
| CBB | CBC | H2 | 109.5° | 109.5° |
| CBB | CBC | H3 | 109.5° | 109.4° |
| CBC | CBB | H4 | 109.5° | 109.4° |
| CBC | CBB | H5 | 109.5° | 109.5° |
| C6 | N1 | C2 | 120.0° | 120.8° |
| CBB | C4 | N3 | 119.8° | 120.5° |
| C4 | CBB | H4 | 109.5° | 109.5° |
| C4 | CBB | H5 | 109.5° | 109.5° |
| C4 | N3 | C2 | 121.1° | 121.1° |
| N1 | C2 | N3 | 120.9° | 122.0° |
| N1 | C2 | NBA | 119.5° | 119.0° |
| N3 | C2 | NBA | 119.5° | 119.0° |
| C2 | NBA | H6 | 109.5° | 120.0° |
| C2 | NBA | H7 | 109.5° | 120.0° |
| H1 | CBC | H2 | 109.5° | 109.5° |
| H1 | CBC | H3 | 109.4° | 109.5° |
| H2 | CBC | H3 | 109.5° | 109.4° |
| H4 | CBB | H5 | 109.5° | 109.4° |
| H6 | NBA | H7 | 109.4° | 120.0° |
| H8 | NAZ | H9 | 109.5° | 120.0° |
| H11 | CAJ | H12 | 109.5° | 109.4° |
| H11 | CAJ | H13 | 109.5° | 109.5° |
| H12 | CAJ | H13 | 109.5° | 109.5° |
| H15 | CAX | H16 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAT | CAU | CAV | H20 | 180.0° | 179.6° |
| NAT | CAU | CAV | CAQ | 0.1° | 0.6° |
| CAU | NAT | CAS | CAR | 0.0° | 0.0° |
| CAU | NAT | CAS | H19 | 180.0° | 179.9° |
| NAT | CAU | CAV | H21 | 179.9° | 179.9° |
| CAV | CAU | NAT | CAS | 0.0° | 0.3° |
| CAU | CAV | CAQ | H21 | 180.0° | 179.5° |
| CAU | CAV | CAQ | CAR | 0.0° | 0.5° |
| CAU | CAV | CAQ | CAM | 180.0° | 179.7° |
| NAT | CAS | CAR | H19 | 180.0° | 180.0° |
| NAT | CAS | CAR | CAQ | 0.0° | 0.0° |
| NAT | CAS | CAR | H18 | 180.0° | 180.0° |
| CAS | NAT | CAU | H20 | 180.0° | 180.0° |
| CAV | CAQ | CAR | CAS | 0.0° | 0.2° |
| CAV | CAQ | CAR | CAM | 180.0° | 179.7° |
| CAV | CAQ | CAM | CAN | 18.0° | 179.7° |
| CAV | CAQ | CAM | CAL | 162.0° | 0.4° |
| CAV | CAQ | CAR | H18 | 180.0° | 179.8° |
| CAQ | CAV | CAU | H20 | 179.9° | 179.8° |
| CAS | CAR | CAQ | H18 | 180.0° | 180.0° |
| CAS | CAR | CAQ | CAM | 180.0° | 180.0° |
| CAR | CAQ | CAM | CAN | 161.9° | 0.0° |
| CAR | CAQ | CAM | CAL | 18.1° | 179.3° |
| CAQ | CAR | CAS | H19 | 179.9° | 180.0° |
| CAR | CAQ | CAV | H21 | 180.0° | 180.0° |
| CAQ | CAM | CAN | CAL | 180.0° | 179.3° |
| CAQ | CAM | CAN | CAO | 180.0° | 180.0° |
| CAQ | CAM | CAL | CAK | 180.0° | 179.7° |
| CAQ | CAM | CAL | H14 | 0.0° | 0.2° |
| CAQ | CAM | CAN | H17 | 0.0° | 0.5° |
| CAM | CAQ | CAR | H18 | 0.0° | 0.0° |
| CAM | CAQ | CAV | H21 | 0.1° | 0.2° |
| CAJ | CAI | CAK | CAL | 62.4° | 59.7° |
| CAJ | CAI | CAK | CAP | 117.6° | 120.0° |
| CAJ | CAI | CAK | CAH | 120.0° | 120.0° |
| CAJ | CAI | CAK | H10 | 119.5° | 120.0° |
| CAJ | CAI | CAH | H10 | 118.8° | 120.0° |
| CAJ | CAI | CAH | CAG | 121.2° | 71.5° |
| CAI | CAJ | H11 | H12 | 120.0° | 120.0° |
| CAI | CAJ | H11 | H13 | 120.0° | 120.0° |
| CAI | CAJ | H12 | H13 | 120.0° | 120.0° |
| CAM | CAN | CAO | H17 | 180.0° | 179.5° |
| CAN | CAM | CAL | CAK | 0.0° | 0.4° |
| CAM | CAN | CAO | CAP | 0.1° | 0.5° |
| CAM | CAN | CAO | OAY | 180.0° | 179.5° |
| CAN | CAM | CAL | H14 | 180.0° | 179.5° |
| CAL | CAM | CAN | CAO | 0.0° | 0.7° |
| CAM | CAL | CAK | H14 | 180.0° | 179.9° |
| CAM | CAL | CAK | CAP | 0.0° | 0.1° |
| CAM | CAL | CAK | CAI | 180.0° | 179.7° |
| CAL | CAM | CAN | H17 | 180.0° | 179.8° |
| CAN | CAO | CAP | OAY | 179.9° | 180.0° |
| CAN | CAO | CAP | CAK | 0.1° | 0.0° |
| CAN | CAO | CAP | OAW | 180.0° | 180.0° |
| CAN | CAO | OAY | CAX | 166.9° | 162.7° |
| CAL | CAK | CAP | CAO | 0.1° | 0.3° |
| CAL | CAK | CAP | CAI | 179.9° | 179.6° |
| CAL | CAK | CAP | OAW | 180.0° | 179.7° |
| CAL | CAK | CAI | CAH | 57.7° | 60.3° |
| CAL | CAK | CAI | H10 | 178.2° | 179.7° |
| CAO | CAP | CAK | OAW | 179.9° | 180.0° |
| CAO | CAP | CAK | CAI | 180.0° | 180.0° |
| CAP | CAO | OAY | CAX | 13.2° | 17.3° |
| CAO | CAP | OAW | CAX | 13.1° | 17.3° |
| CAP | CAO | CAN | H17 | 179.9° | 180.0° |
| OAY | CAO | CAP | CAK | 180.0° | 180.0° |
| OAY | CAO | CAP | OAW | 0.1° | 0.0° |
| CAO | OAY | CAX | OAW | 20.7° | 27.1° |
| CAO | OAY | CAX | H15 | 98.7° | 91.4° |
| CAO | OAY | CAX | H16 | 140.1° | 145.8° |
| OAY | CAO | CAN | H17 | 0.1° | 0.0° |
| CAP | CAK | CAI | CAH | 122.4° | 120.0° |
| CAK | CAP | OAW | CAX | 166.8° | 162.7° |
| CAP | CAK | CAI | H10 | 1.9° | 0.0° |
| CAP | CAK | CAL | H14 | 180.0° | 180.0° |
| CAI | CAK | CAP | OAW | 0.1° | 0.0° |
| CAK | CAI | CAH | H10 | 121.2° | 120.0° |
| CAK | CAI | CAH | CAG | 118.8° | 168.6° |
| CAK | CAI | CAJ | H11 | 180.0° | 60.0° |
| CAK | CAI | CAJ | H12 | 60.0° | 180.0° |
| CAK | CAI | CAJ | H13 | 60.0° | 60.0° |
| CAI | CAK | CAL | H14 | 0.0° | 0.3° |
| CAP | OAW | CAX | OAY | 20.6° | 27.1° |
| CAP | OAW | CAX | H15 | 98.7° | 91.4° |
| CAP | OAW | CAX | H16 | 140.0° | 145.9° |
| CAI | CAH | CAG | C5 | 115.7° | 159.9° |
| CAH | CAI | CAJ | H11 | 59.9° | 59.9° |
| CAH | CAI | CAJ | H12 | 180.0° | 60.0° |
| CAH | CAI | CAJ | H13 | 60.1° | 180.0° |
| OAY | CAX | OAW | H15 | 119.4° | 118.6° |
| OAY | CAX | OAW | H16 | 119.4° | 118.7° |
| OAY | CAX | H15 | H16 | 121.8° | 123.0° |
| OAW | CAX | H15 | H16 | 121.8° | 122.7° |
| CAH | CAG | C5 | C6 | 39.8° | 148.5° |
| CAH | CAG | C5 | C4 | 140.2° | 31.6° |
| CAG | CAH | CAI | H10 | 2.4° | 48.6° |
| CAG | C5 | C6 | NAZ | 0.0° | 0.1° |
| CAG | C5 | C6 | C4 | 179.9° | 179.9° |
| CAG | C5 | C6 | N1 | 180.0° | 180.0° |
| CAG | C5 | C4 | CBB | 0.0° | 0.3° |
| CAG | C5 | C4 | N3 | 180.0° | 180.0° |
| NAZ | C6 | C5 | N1 | 180.0° | 179.9° |
| NAZ | C6 | C5 | C4 | 179.9° | 180.0° |
| NAZ | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | NAZ | H8 | H9 | 120.0° | 180.0° |
| C6 | C5 | C4 | CBB | 180.0° | 179.8° |
| C6 | C5 | C4 | N3 | 0.0° | 0.1° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C5 | C6 | NAZ | H8 | 180.0° | 0.0° |
| C5 | C6 | NAZ | H9 | 60.0° | 180.0° |
| C5 | C4 | CBB | CBC | 111.7° | 89.7° |
| C4 | C5 | C6 | N1 | 0.0° | 0.1° |
| C5 | C4 | CBB | N3 | 180.0° | 179.7° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C5 | C4 | CBB | H4 | 128.3° | 30.3° |
| C5 | C4 | CBB | H5 | 8.3° | 150.3° |
| CBC | CBB | C4 | H4 | 120.0° | 120.0° |
| CBC | CBB | C4 | H5 | 120.0° | 120.0° |
| CBC | CBB | C4 | N3 | 68.3° | 90.0° |
| CBB | CBC | H1 | H2 | 120.0° | 120.0° |
| CBB | CBC | H1 | H3 | 120.0° | 120.0° |
| CBB | CBC | H2 | H3 | 120.0° | 119.9° |
| CBC | CBB | H4 | H5 | 120.0° | 119.9° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | NBA | 180.0° | 179.9° |
| N1 | C6 | NAZ | H8 | 0.0° | 180.0° |
| N1 | C6 | NAZ | H9 | 120.0° | 0.0° |
| CBB | C4 | N3 | C2 | 180.0° | 179.7° |
| C4 | CBB | CBC | H1 | 180.0° | 60.0° |
| C4 | CBB | CBC | H2 | 60.0° | 60.0° |
| C4 | CBB | CBC | H3 | 60.0° | 180.0° |
| C4 | CBB | H4 | H5 | 120.0° | 120.0° |
| C4 | N3 | C2 | N1 | 0.0° | 0.0° |
| C4 | N3 | C2 | NBA | 179.9° | 180.0° |
| N3 | C4 | CBB | H4 | 51.7° | 150.0° |
| N3 | C4 | CBB | H5 | 171.7° | 30.0° |
| N1 | C2 | N3 | NBA | 179.9° | 179.9° |
| N1 | C2 | NBA | H6 | 0.0° | 0.0° |
| N1 | C2 | NBA | H7 | 120.0° | 180.0° |
| N3 | C2 | NBA | H6 | 179.9° | 179.9° |
| N3 | C2 | NBA | H7 | 60.1° | 0.0° |
| C2 | NBA | H6 | H7 | 120.0° | 180.0° |
| H1 | CBC | H2 | H3 | 120.0° | 120.0° |
| H1 | CBC | CBB | H4 | 60.0° | 180.0° |
| H1 | CBC | CBB | H5 | 60.0° | 60.0° |
| H2 | CBC | CBB | H4 | 60.0° | 60.0° |
| H2 | CBC | CBB | H5 | 180.0° | 179.9° |
| H3 | CBC | CBB | H4 | 180.0° | 59.9° |
| H3 | CBC | CBB | H5 | 60.0° | 60.0° |
| H10 | CAI | CAJ | H11 | 59.4° | 180.0° |
| H10 | CAI | CAJ | H12 | 60.7° | 60.0° |
| H10 | CAI | CAJ | H13 | 179.4° | 60.0° |
| H11 | CAJ | H12 | H13 | 120.0° | 120.0° |
| H18 | CAR | CAS | H19 | 0.0° | 0.0° |
| H20 | CAU | CAV | H21 | 0.1° | 0.3° |
