36I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | CAE | sing | 1.48Å | 1.38Å | |
| N3 | C4 | doub | 1.33Å | 1.30Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.34Å | Aromatic |
| C4 | NAQ | sing | 1.39Å | 1.31Å | |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | SAI | sing | 1.76Å | 1.63Å | Aromatic |
| C6 | CAA | sing | 1.40Å | 1.36Å | Aromatic |
| CAA | CAH | doub | 1.32Å | 1.33Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAO | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | SAI | sing | 1.76Å | 1.69Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.36Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | NAQ | sing | 1.47Å | 1.46Å | |
| CAP | CAS | sing | 1.53Å | 1.50Å | |
| NAQ | CAR | sing | 1.47Å | 1.50Å | |
| CAR | CAU | sing | 1.53Å | 1.44Å | |
| CAS | OAT | sing | 1.43Å | 1.44Å | |
| OAT | CAU | sing | 1.43Å | 1.36Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAP | HAPA | sing | 1.09Å | 1.10Å | |
| CAR | HAR | sing | 1.09Å | 1.10Å | |
| CAR | HARA | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HASA | sing | 1.09Å | 1.10Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.8° | 121.1° |
| N1 | C2 | N3 | 118.0° | 122.3° |
| N1 | C2 | CAE | 120.2° | 118.8° |
| N1 | C6 | C5 | 119.0° | 117.8° |
| N1 | C6 | CAA | 126.2° | 129.7° |
| N3 | C2 | CAE | 121.7° | 118.9° |
| C2 | N3 | C4 | 121.5° | 120.7° |
| C2 | CAE | CAF | 118.7° | 120.1° |
| C2 | CAE | CAM | 122.2° | 120.1° |
| N3 | C4 | C5 | 120.9° | 119.0° |
| N3 | C4 | NAQ | 115.7° | 120.5° |
| C5 | C4 | NAQ | 123.4° | 120.5° |
| C4 | C5 | C6 | 118.9° | 119.0° |
| C4 | C5 | SAI | 131.5° | 131.5° |
| C4 | NAQ | CAP | 118.4° | 111.0° |
| C4 | NAQ | CAR | 117.0° | 111.0° |
| C6 | C5 | SAI | 109.6° | 109.5° |
| C5 | C6 | CAA | 114.8° | 112.5° |
| C5 | SAI | CAH | 93.4° | 91.5° |
| C6 | CAA | CAH | 111.6° | 115.8° |
| C6 | CAA | HAA | 124.2° | 122.1° |
| CAA | CAH | SAI | 110.6° | 110.8° |
| CAH | CAA | HAA | 124.2° | 122.1° |
| CAA | CAH | HAH | 124.7° | 124.6° |
| CAF | CAE | CAM | 118.8° | 119.8° |
| CAE | CAF | CAG | 121.5° | 119.9° |
| CAE | CAF | HAF | 119.2° | 120.1° |
| CAE | CAM | CAN | 119.8° | 119.8° |
| CAE | CAM | HAM | 120.1° | 120.0° |
| CAF | CAG | CAO | 119.2° | 120.1° |
| CAG | CAF | HAF | 119.2° | 120.1° |
| CAF | CAG | HAG | 120.4° | 119.9° |
| CAG | CAO | CAN | 119.5° | 120.3° |
| CAO | CAG | HAG | 120.4° | 120.0° |
| CAG | CAO | HAO | 120.2° | 119.8° |
| SAI | CAH | HAH | 124.7° | 124.6° |
| CAM | CAN | CAO | 121.1° | 120.2° |
| CAN | CAM | HAM | 120.1° | 120.1° |
| CAM | CAN | HAN | 119.4° | 119.9° |
| CAO | CAN | HAN | 119.4° | 119.9° |
| CAN | CAO | HAO | 120.3° | 119.9° |
| NAQ | CAP | CAS | 102.9° | 109.2° |
| CAP | NAQ | CAR | 124.5° | 110.8° |
| NAQ | CAP | HAP | 111.1° | 109.5° |
| NAQ | CAP | HAPA | 111.1° | 109.5° |
| CAP | CAS | OAT | 106.1° | 109.3° |
| CAS | CAP | HAP | 111.1° | 109.5° |
| CAS | CAP | HAPA | 111.1° | 109.5° |
| CAP | CAS | HAS | 110.3° | 109.5° |
| CAP | CAS | HASA | 110.3° | 109.5° |
| NAQ | CAR | CAU | 113.2° | 109.3° |
| NAQ | CAR | HAR | 108.5° | 109.5° |
| NAQ | CAR | HARA | 108.5° | 109.5° |
| CAR | CAU | OAT | 112.0° | 109.3° |
| CAU | CAR | HAR | 108.6° | 109.5° |
| CAU | CAR | HARA | 108.5° | 109.5° |
| CAR | CAU | HAU | 108.8° | 109.5° |
| CAR | CAU | HAUA | 108.8° | 109.5° |
| CAS | OAT | CAU | 106.7° | 113.7° |
| OAT | CAS | HAS | 110.3° | 109.5° |
| OAT | CAS | HASA | 110.3° | 109.5° |
| OAT | CAU | HAU | 108.9° | 109.5° |
| OAT | CAU | HAUA | 108.8° | 109.5° |
| HAP | CAP | HAPA | 109.4° | 109.5° |
| HAR | CAR | HARA | 109.5° | 109.5° |
| HAS | CAS | HASA | 109.4° | 109.5° |
| HAU | CAU | HAUA | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | CAE | 175.3° | 180.0° |
| N1 | C2 | N3 | C4 | 1.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.1° |
| C2 | N1 | C6 | CAA | 178.9° | 180.0° |
| N1 | C2 | CAE | CAF | 166.6° | 0.0° |
| N1 | C2 | CAE | CAM | 6.9° | 179.7° |
| C6 | N1 | C2 | N3 | 1.4° | 0.0° |
| C6 | N1 | C2 | CAE | 176.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| N1 | C6 | C5 | CAA | 179.4° | 179.9° |
| N1 | C6 | C5 | SAI | 179.9° | 180.0° |
| N1 | C6 | CAA | CAH | 179.9° | 180.0° |
| N1 | C6 | CAA | HAA | 0.1° | 0.1° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | NAQ | 180.0° | 180.0° |
| N3 | C2 | CAE | CAF | 8.6° | 180.0° |
| N3 | C2 | CAE | CAM | 177.9° | 0.3° |
| CAE | C2 | N3 | C4 | 176.7° | 180.0° |
| C2 | CAE | CAF | CAM | 173.8° | 179.7° |
| C2 | CAE | CAF | CAG | 175.0° | 180.0° |
| C2 | CAE | CAM | CAN | 175.5° | 180.0° |
| C2 | CAE | CAF | HAF | 5.0° | 0.1° |
| C2 | CAE | CAM | HAM | 4.6° | 0.0° |
| N3 | C4 | C5 | NAQ | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.0° |
| N3 | C4 | C5 | SAI | 179.9° | 180.0° |
| N3 | C4 | NAQ | CAP | 165.7° | 0.0° |
| N3 | C4 | NAQ | CAR | 10.6° | 123.6° |
| C4 | C5 | C6 | SAI | 179.5° | 179.9° |
| C4 | C5 | C6 | CAA | 180.0° | 180.0° |
| C4 | C5 | SAI | CAH | 179.6° | 180.0° |
| C5 | C4 | NAQ | CAP | 13.9° | 180.0° |
| C5 | C4 | NAQ | CAR | 169.8° | 56.4° |
| NAQ | C4 | C5 | C6 | 178.9° | 179.9° |
| NAQ | C4 | C5 | SAI | 0.5° | 0.0° |
| C4 | NAQ | CAP | CAR | 176.1° | 123.7° |
| C4 | NAQ | CAP | CAS | 149.4° | 177.6° |
| C4 | NAQ | CAR | CAU | 165.2° | 177.6° |
| C4 | NAQ | CAP | HAP | 91.6° | 57.7° |
| C4 | NAQ | CAP | HAPA | 30.5° | 62.4° |
| C4 | NAQ | CAR | HAR | 44.6° | 62.4° |
| C4 | NAQ | CAR | HARA | 74.3° | 57.7° |
| C5 | C6 | CAA | CAH | 0.5° | 0.0° |
| C6 | C5 | SAI | CAH | 0.2° | 0.0° |
| C5 | C6 | CAA | HAA | 179.5° | 180.0° |
| SAI | C5 | C6 | CAA | 0.4° | 0.1° |
| C5 | SAI | CAH | CAA | 0.1° | 0.0° |
| C5 | SAI | CAH | HAH | 179.9° | 180.0° |
| C6 | CAA | CAH | HAA | 180.0° | 180.0° |
| C6 | CAA | CAH | SAI | 0.4° | 0.0° |
| C6 | CAA | CAH | HAH | 179.6° | 180.0° |
| CAA | CAH | SAI | HAH | 180.0° | 180.0° |
| CAE | CAF | CAG | HAF | 180.0° | 179.9° |
| CAE | CAF | CAG | CAO | 0.4° | 0.0° |
| CAF | CAE | CAM | CAN | 1.9° | 0.3° |
| CAE | CAF | CAG | HAG | 179.6° | 180.0° |
| CAF | CAE | CAM | HAM | 178.1° | 179.7° |
| CAM | CAE | CAF | CAG | 1.3° | 0.3° |
| CAE | CAM | CAN | HAM | 180.0° | 180.0° |
| CAE | CAM | CAN | CAO | 0.9° | 0.0° |
| CAM | CAE | CAF | HAF | 178.7° | 179.8° |
| CAE | CAM | CAN | HAN | 179.1° | 180.0° |
| CAF | CAG | CAO | HAG | 180.0° | 180.0° |
| CAF | CAG | CAO | CAN | 1.4° | 0.3° |
| CAF | CAG | CAO | HAO | 178.6° | 180.0° |
| CAG | CAO | CAN | CAM | 0.8° | 0.3° |
| CAG | CAO | CAN | HAO | 180.0° | 179.7° |
| CAO | CAG | CAF | HAF | 179.6° | 179.9° |
| CAG | CAO | CAN | HAN | 179.2° | 179.7° |
| SAI | CAH | CAA | HAA | 179.6° | 180.0° |
| CAM | CAN | CAO | HAN | 180.0° | 180.0° |
| CAM | CAN | CAO | HAO | 179.3° | 180.0° |
| CAN | CAO | CAG | HAG | 178.6° | 179.7° |
| CAO | CAN | CAM | HAM | 179.1° | 180.0° |
| NAQ | CAP | CAS | HAP | 119.0° | 119.9° |
| NAQ | CAP | CAS | HAPA | 118.9° | 119.9° |
| CAP | NAQ | CAR | CAU | 11.0° | 58.6° |
| NAQ | CAP | CAS | OAT | 59.0° | 56.9° |
| NAQ | CAP | HAP | HAPA | 123.1° | 120.1° |
| CAP | NAQ | CAR | HAR | 131.5° | 61.3° |
| CAP | NAQ | CAR | HARA | 109.6° | 178.6° |
| NAQ | CAP | CAS | HAS | 178.5° | 63.1° |
| NAQ | CAP | CAS | HASA | 60.5° | 176.8° |
| CAS | CAP | NAQ | CAR | 26.6° | 58.6° |
| CAP | CAS | OAT | HAS | 119.5° | 120.0° |
| CAP | CAS | OAT | HASA | 119.5° | 119.9° |
| CAP | CAS | OAT | CAU | 84.4° | 58.7° |
| CAS | CAP | HAP | HAPA | 123.0° | 120.1° |
| CAP | CAS | HAS | HASA | 121.6° | 120.1° |
| NAQ | CAR | CAU | HAR | 120.6° | 120.0° |
| NAQ | CAR | CAU | HARA | 120.5° | 120.0° |
| NAQ | CAR | CAU | OAT | 27.9° | 56.8° |
| CAR | NAQ | CAP | HAP | 92.3° | 178.6° |
| CAR | NAQ | CAP | HAPA | 145.6° | 61.3° |
| NAQ | CAR | HAR | HARA | 118.3° | 120.1° |
| NAQ | CAR | CAU | HAU | 92.5° | 176.8° |
| NAQ | CAR | CAU | HAUA | 148.3° | 63.1° |
| CAR | CAU | OAT | CAS | 64.5° | 58.7° |
| CAR | CAU | OAT | HAU | 120.4° | 120.0° |
| CAR | CAU | OAT | HAUA | 120.4° | 119.9° |
| CAU | CAR | HAR | HARA | 118.3° | 120.1° |
| CAR | CAU | HAU | HAUA | 118.8° | 120.1° |
| OAT | CAS | CAP | HAP | 60.0° | 176.8° |
| OAT | CAS | CAP | HAPA | 178.0° | 63.0° |
| OAT | CAS | HAS | HASA | 121.6° | 120.1° |
| CAS | OAT | CAU | HAU | 55.9° | 178.6° |
| CAS | OAT | CAU | HAUA | 175.1° | 61.3° |
| OAT | CAU | CAR | HAR | 148.5° | 63.1° |
| OAT | CAU | CAR | HARA | 92.6° | 176.8° |
| CAU | OAT | CAS | HAS | 156.2° | 61.3° |
| CAU | OAT | CAS | HASA | 35.1° | 178.6° |
| OAT | CAU | HAU | HAUA | 118.8° | 120.1° |
| HAA | CAA | CAH | HAH | 0.4° | 0.0° |
| HAF | CAF | CAG | HAG | 0.4° | 0.0° |
| HAG | CAG | CAO | HAO | 1.4° | 0.0° |
| HAM | CAM | CAN | HAN | 0.9° | 0.0° |
| HAN | CAN | CAO | HAO | 0.7° | 0.0° |
| HAP | CAP | CAS | HAS | 59.5° | 56.8° |
| HAP | CAP | CAS | HASA | 179.4° | 63.3° |
| HAPA | CAP | CAS | HAS | 62.6° | 177.0° |
| HAPA | CAP | CAS | HASA | 58.5° | 56.9° |
| HAR | CAR | CAU | HAU | 28.1° | 56.9° |
| HAR | CAR | CAU | HAUA | 91.2° | 177.0° |
| HARA | CAR | CAU | HAU | 147.0° | 63.2° |
| HARA | CAR | CAU | HAUA | 27.8° | 56.9° |
