4RI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAI | C2 | sing | 1.38Å | 1.30Å | |
| CAK | CAL | sing | 1.53Å | 1.53Å | |
| CAK | CAJ | sing | 1.53Å | 1.57Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| CAL | CAM | sing | 1.53Å | 1.56Å | |
| CAJ | C4 | sing | 1.51Å | 1.44Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | CAG | sing | 1.48Å | 1.42Å | |
| CAN | CAO | sing | 1.53Å | 1.52Å | |
| C6 | NAH | sing | 1.38Å | 1.36Å | |
| CAG | CAP | doub | 1.39Å | 1.42Å | Aromatic |
| CAG | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.37Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | H1 | sing | 1.09Å | 1.10Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| NAI | H14 | sing | 0.97Å | 1.00Å | |
| NAI | H15 | sing | 0.97Å | 1.00Å | |
| NAH | H16 | sing | 0.97Å | 1.00Å | |
| NAH | H17 | sing | 0.97Å | 1.00Å | |
| CAP | H18 | sing | 1.08Å | 1.08Å | |
| CAQ | H19 | sing | 1.08Å | 1.08Å | |
| CAR | H20 | sing | 1.08Å | 1.08Å | |
| CAS | H21 | sing | 1.08Å | 1.08Å | |
| CAT | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAI | C2 | N3 | 116.3° | 119.0° |
| NAI | C2 | N1 | 120.6° | 119.0° |
| C2 | NAI | H14 | 109.5° | 120.0° |
| C2 | NAI | H15 | 109.4° | 120.0° |
| CAL | CAK | CAJ | 110.5° | 109.5° |
| CAK | CAL | CAM | 109.4° | 109.5° |
| CAK | CAL | H8 | 109.5° | 109.5° |
| CAK | CAL | H9 | 109.5° | 109.5° |
| CAL | CAK | H10 | 109.2° | 109.5° |
| CAL | CAK | H11 | 109.2° | 109.5° |
| CAK | CAJ | C4 | 113.2° | 109.5° |
| CAJ | CAK | H10 | 109.2° | 109.5° |
| CAJ | CAK | H11 | 109.2° | 109.5° |
| CAK | CAJ | H12 | 108.5° | 109.5° |
| CAK | CAJ | H13 | 108.5° | 109.5° |
| C2 | N3 | C4 | 122.4° | 121.0° |
| N3 | C2 | N1 | 122.7° | 121.9° |
| N3 | C4 | CAJ | 117.8° | 120.4° |
| N3 | C4 | C5 | 117.1° | 119.1° |
| C2 | N1 | C6 | 117.8° | 120.8° |
| CAL | CAM | CAN | 109.0° | 109.5° |
| CAL | CAM | H6 | 109.6° | 109.5° |
| CAL | CAM | H7 | 109.6° | 109.5° |
| CAM | CAL | H8 | 109.5° | 109.5° |
| CAM | CAL | H9 | 109.5° | 109.5° |
| CAJ | C4 | C5 | 125.2° | 120.4° |
| C4 | CAJ | H12 | 108.6° | 109.5° |
| C4 | CAJ | H13 | 108.5° | 109.4° |
| C4 | C5 | C6 | 119.4° | 118.3° |
| C4 | C5 | CAG | 122.0° | 120.8° |
| CAM | CAN | CAO | 109.0° | 109.4° |
| CAM | CAN | H4 | 109.6° | 109.5° |
| CAM | CAN | H5 | 109.6° | 109.4° |
| CAN | CAM | H6 | 109.6° | 109.5° |
| CAN | CAM | H7 | 109.6° | 109.5° |
| N1 | C6 | C5 | 120.5° | 118.9° |
| N1 | C6 | NAH | 122.7° | 120.6° |
| C6 | C5 | CAG | 118.6° | 120.9° |
| C5 | C6 | NAH | 116.8° | 120.6° |
| C5 | CAG | CAP | 119.0° | 120.1° |
| C5 | CAG | CAT | 122.0° | 120.2° |
| CAN | CAO | H1 | 109.5° | 109.5° |
| CAN | CAO | H2 | 109.5° | 109.5° |
| CAN | CAO | H3 | 109.5° | 109.5° |
| CAO | CAN | H4 | 109.6° | 109.5° |
| CAO | CAN | H5 | 109.6° | 109.5° |
| C6 | NAH | H16 | 109.5° | 120.0° |
| C6 | NAH | H17 | 109.5° | 120.0° |
| CAP | CAG | CAT | 118.9° | 119.7° |
| CAG | CAP | CAQ | 119.7° | 119.9° |
| CAG | CAP | H18 | 120.1° | 120.1° |
| CAG | CAT | CAS | 120.6° | 119.9° |
| CAG | CAT | H22 | 119.8° | 120.0° |
| CAP | CAQ | CAR | 120.6° | 120.2° |
| CAQ | CAP | H18 | 120.2° | 120.1° |
| CAP | CAQ | H19 | 119.7° | 120.0° |
| CAT | CAS | CAR | 121.7° | 120.1° |
| CAT | CAS | H21 | 119.1° | 119.9° |
| CAS | CAT | H22 | 119.7° | 120.1° |
| CAQ | CAR | CAS | 118.3° | 120.3° |
| CAR | CAQ | H19 | 119.7° | 119.9° |
| CAQ | CAR | H20 | 120.8° | 119.9° |
| CAS | CAR | H20 | 120.8° | 119.8° |
| CAR | CAS | H21 | 119.2° | 120.0° |
| H1 | CAO | H2 | 109.5° | 109.5° |
| H1 | CAO | H3 | 109.5° | 109.5° |
| H2 | CAO | H3 | 109.5° | 109.5° |
| H4 | CAN | H5 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H8 | CAL | H9 | 109.5° | 109.5° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H12 | CAJ | H13 | 109.4° | 109.5° |
| H14 | NAI | H15 | 109.5° | 120.0° |
| H16 | NAH | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAI | C2 | N3 | N1 | 173.5° | 179.9° |
| NAI | C2 | N3 | C4 | 176.4° | 180.0° |
| NAI | C2 | N1 | C6 | 177.0° | 180.0° |
| C2 | NAI | H14 | H15 | 120.0° | 179.9° |
| CAL | CAK | CAJ | H10 | 120.2° | 120.0° |
| CAL | CAK | CAJ | H11 | 120.2° | 120.0° |
| CAK | CAL | CAM | H8 | 120.0° | 120.0° |
| CAK | CAL | CAM | H9 | 120.0° | 120.0° |
| CAL | CAK | CAJ | C4 | 71.6° | 175.5° |
| CAK | CAL | CAM | CAN | 172.9° | 180.0° |
| CAK | CAL | CAM | H6 | 53.0° | 60.0° |
| CAK | CAL | CAM | H7 | 67.2° | 60.0° |
| CAK | CAL | H8 | H9 | 120.1° | 120.0° |
| CAL | CAK | H10 | H11 | 119.6° | 120.0° |
| CAL | CAK | CAJ | H12 | 167.9° | 64.4° |
| CAL | CAK | CAJ | H13 | 49.0° | 55.5° |
| CAK | CAJ | C4 | N3 | 72.5° | 86.4° |
| CAJ | CAK | CAL | CAM | 83.7° | 180.0° |
| CAK | CAJ | C4 | H12 | 120.6° | 120.0° |
| CAK | CAJ | C4 | H13 | 120.5° | 120.0° |
| CAK | CAJ | C4 | C5 | 108.3° | 93.3° |
| CAJ | CAK | CAL | H8 | 156.3° | 60.0° |
| CAJ | CAK | CAL | H9 | 36.3° | 60.0° |
| CAJ | CAK | H10 | H11 | 119.5° | 120.0° |
| CAK | CAJ | H12 | H13 | 118.3° | 120.0° |
| C2 | N3 | C4 | CAJ | 178.7° | 179.7° |
| C2 | N3 | C4 | C5 | 0.5° | 0.1° |
| N3 | C2 | N1 | C6 | 3.7° | 0.1° |
| N3 | C2 | NAI | H14 | 0.0° | 0.1° |
| N3 | C2 | NAI | H15 | 120.0° | 180.0° |
| C4 | N3 | C2 | N1 | 2.8° | 0.1° |
| N3 | C4 | CAJ | C5 | 179.2° | 179.7° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| N3 | C4 | C5 | CAG | 177.0° | 180.0° |
| N3 | C4 | CAJ | H12 | 48.1° | 153.6° |
| N3 | C4 | CAJ | H13 | 167.0° | 33.6° |
| C2 | N1 | C6 | C5 | 2.4° | 0.1° |
| C2 | N1 | C6 | NAH | 176.9° | 180.0° |
| N1 | C2 | NAI | H14 | 173.7° | 180.0° |
| N1 | C2 | NAI | H15 | 66.3° | 0.1° |
| CAL | CAM | CAN | H6 | 119.9° | 120.0° |
| CAL | CAM | CAN | H7 | 119.9° | 120.0° |
| CAL | CAM | CAN | CAO | 172.4° | 180.0° |
| CAL | CAM | CAN | H4 | 67.7° | 60.0° |
| CAL | CAM | CAN | H5 | 52.5° | 60.0° |
| CAL | CAM | H6 | H7 | 120.2° | 120.0° |
| CAM | CAL | H8 | H9 | 120.0° | 120.0° |
| CAM | CAL | CAK | H10 | 156.1° | 60.0° |
| CAM | CAL | CAK | H11 | 36.4° | 60.0° |
| CAJ | C4 | C5 | C6 | 179.9° | 179.7° |
| CAJ | C4 | C5 | CAG | 2.1° | 0.3° |
| C4 | CAJ | CAK | H10 | 48.6° | 64.5° |
| C4 | CAJ | CAK | H11 | 168.3° | 55.5° |
| C4 | CAJ | H12 | H13 | 118.3° | 120.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | CAG | 177.8° | 179.9° |
| C4 | C5 | C6 | NAH | 179.0° | 180.0° |
| C4 | C5 | CAG | CAP | 63.6° | 111.6° |
| C4 | C5 | CAG | CAT | 117.9° | 68.7° |
| C5 | C4 | CAJ | H12 | 131.1° | 26.7° |
| C5 | C4 | CAJ | H13 | 12.2° | 146.7° |
| CAM | CAN | CAO | H4 | 119.9° | 120.0° |
| CAM | CAN | CAO | H5 | 119.9° | 120.0° |
| CAM | CAN | CAO | H1 | 180.0° | 180.0° |
| CAM | CAN | CAO | H2 | 60.0° | 60.0° |
| CAM | CAN | CAO | H3 | 60.0° | 60.0° |
| CAM | CAN | H4 | H5 | 120.2° | 119.9° |
| CAN | CAM | H6 | H7 | 120.2° | 120.0° |
| CAN | CAM | CAL | H8 | 67.1° | 60.0° |
| CAN | CAM | CAL | H9 | 52.9° | 60.0° |
| N1 | C6 | C5 | NAH | 179.3° | 180.0° |
| N1 | C6 | C5 | CAG | 178.1° | 180.0° |
| N1 | C6 | NAH | H16 | 0.0° | 180.0° |
| N1 | C6 | NAH | H17 | 120.0° | 0.1° |
| C6 | C5 | CAG | CAP | 114.1° | 68.5° |
| C6 | C5 | CAG | CAT | 64.3° | 111.2° |
| C5 | C6 | NAH | H16 | 179.3° | 0.1° |
| C5 | C6 | NAH | H17 | 59.3° | 180.0° |
| CAG | C5 | C6 | NAH | 1.2° | 0.1° |
| C5 | CAG | CAP | CAT | 178.5° | 179.7° |
| C5 | CAG | CAP | CAQ | 178.7° | 180.0° |
| C5 | CAG | CAT | CAS | 179.7° | 179.8° |
| C5 | CAG | CAP | H18 | 1.3° | 0.1° |
| C5 | CAG | CAT | H22 | 0.3° | 0.0° |
| CAN | CAO | H1 | H2 | 120.0° | 120.0° |
| CAN | CAO | H1 | H3 | 120.0° | 120.0° |
| CAN | CAO | H2 | H3 | 120.0° | 120.0° |
| CAO | CAN | H4 | H5 | 120.3° | 120.1° |
| CAO | CAN | CAM | H6 | 52.5° | 60.0° |
| CAO | CAN | CAM | H7 | 67.7° | 60.0° |
| C6 | NAH | H16 | H17 | 120.0° | 179.9° |
| CAG | CAP | CAQ | H18 | 180.0° | 179.9° |
| CAP | CAG | CAT | CAS | 1.8° | 0.5° |
| CAG | CAP | CAQ | CAR | 4.4° | 0.1° |
| CAG | CAP | CAQ | H19 | 175.6° | 179.9° |
| CAP | CAG | CAT | H22 | 178.2° | 179.7° |
| CAT | CAG | CAP | CAQ | 2.8° | 0.3° |
| CAG | CAT | CAS | H22 | 180.0° | 179.7° |
| CAG | CAT | CAS | CAR | 2.5° | 0.6° |
| CAT | CAG | CAP | H18 | 177.2° | 179.8° |
| CAG | CAT | CAS | H21 | 177.5° | 179.7° |
| CAP | CAQ | CAR | H19 | 180.0° | 180.0° |
| CAP | CAQ | CAR | CAS | 5.0° | 0.1° |
| CAP | CAQ | CAR | H20 | 175.0° | 180.0° |
| CAT | CAS | CAR | CAQ | 4.0° | 0.3° |
| CAT | CAS | CAR | H21 | 180.0° | 179.7° |
| CAT | CAS | CAR | H20 | 176.0° | 179.7° |
| CAQ | CAR | CAS | H20 | 180.0° | 180.0° |
| CAR | CAQ | CAP | H18 | 175.6° | 180.0° |
| CAQ | CAR | CAS | H21 | 176.0° | 180.0° |
| CAS | CAR | CAQ | H19 | 175.0° | 179.9° |
| CAR | CAS | CAT | H22 | 177.5° | 179.7° |
| H1 | CAO | H2 | H3 | 120.0° | 120.0° |
| H1 | CAO | CAN | H4 | 60.1° | 60.0° |
| H1 | CAO | CAN | H5 | 60.1° | 60.0° |
| H2 | CAO | CAN | H4 | 179.9° | 60.0° |
| H2 | CAO | CAN | H5 | 59.9° | 180.0° |
| H3 | CAO | CAN | H4 | 59.9° | 180.0° |
| H3 | CAO | CAN | H5 | 179.9° | 60.0° |
| H4 | CAN | CAM | H6 | 172.4° | 180.0° |
| H4 | CAN | CAM | H7 | 52.3° | 60.0° |
| H5 | CAN | CAM | H6 | 67.5° | 60.0° |
| H5 | CAN | CAM | H7 | 172.4° | 180.0° |
| H6 | CAM | CAL | H8 | 173.0° | 180.0° |
| H6 | CAM | CAL | H9 | 67.0° | 60.0° |
| H7 | CAM | CAL | H8 | 52.8° | 60.0° |
| H7 | CAM | CAL | H9 | 172.8° | 180.0° |
| H8 | CAL | CAK | H10 | 36.2° | 180.0° |
| H8 | CAL | CAK | H11 | 83.5° | 60.0° |
| H9 | CAL | CAK | H10 | 83.9° | 60.0° |
| H9 | CAL | CAK | H11 | 156.4° | 180.0° |
| H10 | CAK | CAJ | H12 | 72.0° | 55.5° |
| H10 | CAK | CAJ | H13 | 169.2° | 175.5° |
| H11 | CAK | CAJ | H12 | 47.7° | 175.5° |
| H11 | CAK | CAJ | H13 | 71.2° | 64.5° |
| H18 | CAP | CAQ | H19 | 4.4° | 0.0° |
| H19 | CAQ | CAR | H20 | 5.0° | 0.0° |
| H20 | CAR | CAS | H21 | 4.0° | 0.0° |
| H21 | CAS | CAT | H22 | 2.5° | 0.0° |
