BRN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.39Å | 1.40Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.38Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | NA | doub | 1.30Å | 1.38Å | |
| C7 | NB | sing | 1.38Å | 1.38Å | |
| NA | HA | sing | 0.97Å | 1.02Å | |
| NB | HB1 | sing | 0.97Å | 1.02Å | |
| NB | HB2 | sing | 0.97Å | 1.02Å | |
| N1 | N | sing | 1.40Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N | N1' | doub | 1.29Å | 1.27Å | |
| N1' | C1' | sing | 1.37Å | 1.43Å | |
| C1' | C2' | doub | 1.40Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.37Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.40Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.40Å | 1.38Å | Aromatic |
| C4' | C7' | sing | 1.48Å | 1.37Å | |
| C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | NA' | doub | 1.30Å | 1.39Å | |
| C7' | NB' | sing | 1.38Å | 1.39Å | |
| NA' | HA' | sing | 0.97Å | 1.02Å | |
| NB' | HB'1 | sing | 0.97Å | 1.02Å | |
| NB' | HB'2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | N1 | 117.3° | 119.9° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H2 | 121.1° | 120.0° |
| C6 | C1 | N1 | 122.3° | 119.9° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| C1 | N1 | N | 120.5° | 119.9° |
| C1 | N1 | HN1 | 108.3° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.5° | 119.9° |
| C2 | C3 | H3 | 119.2° | 120.1° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C3 | C4 | C5 | 118.1° | 119.9° |
| C3 | C4 | C7 | 120.8° | 120.1° |
| C5 | C4 | C7 | 121.1° | 120.0° |
| C4 | C5 | C6 | 121.8° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | C7 | NA | 120.1° | 120.0° |
| C4 | C7 | NB | 118.9° | 120.0° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.0° |
| NA | C7 | NB | 120.5° | 120.0° |
| C7 | NA | HA | 109.0° | 120.0° |
| C7 | NB | HB1 | 118.9° | 120.0° |
| C7 | NB | HB2 | 108.8° | 120.0° |
| HB1 | NB | HB2 | 108.9° | 120.0° |
| N | N1 | HN1 | 108.3° | 120.0° |
| N1 | N | N1' | 112.6° | 120.0° |
| N | N1' | C1' | 110.3° | 120.0° |
| N1' | C1' | C2' | 125.4° | 120.0° |
| N1' | C1' | C6' | 114.1° | 120.0° |
| C2' | C1' | C6' | 120.5° | 120.0° |
| C1' | C2' | C3' | 119.2° | 119.9° |
| C1' | C2' | H2' | 121.1° | 120.0° |
| C1' | C6' | C5' | 119.5° | 120.0° |
| C1' | C6' | H6' | 120.0° | 120.0° |
| C3' | C2' | H2' | 119.7° | 120.0° |
| C2' | C3' | C4' | 121.0° | 120.0° |
| C2' | C3' | H3' | 118.8° | 120.0° |
| C4' | C3' | H3' | 120.2° | 120.0° |
| C3' | C4' | C5' | 119.6° | 120.0° |
| C3' | C4' | C7' | 121.4° | 120.0° |
| C5' | C4' | C7' | 119.0° | 120.0° |
| C4' | C5' | C6' | 120.2° | 120.0° |
| C4' | C5' | H5' | 119.4° | 120.0° |
| C4' | C7' | NA' | 119.6° | 120.0° |
| C4' | C7' | NB' | 119.6° | 120.0° |
| C6' | C5' | H5' | 120.4° | 120.0° |
| C5' | C6' | H6' | 120.6° | 120.0° |
| NA' | C7' | NB' | 119.3° | 120.0° |
| C7' | NA' | HA' | 116.7° | 120.1° |
| C7' | NB' | HB'1 | 119.7° | 120.0° |
| C7' | NB' | HB'2 | 108.6° | 120.0° |
| HB'1 | NB' | HB'2 | 108.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N1 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.2° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C2 | C1 | N1 | N | 168.3° | 180.0° |
| C2 | C1 | N1 | HN1 | 66.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| C6 | C1 | N1 | N | 12.0° | 0.0° |
| C6 | C1 | N1 | HN1 | 113.3° | 180.0° |
| N1 | C1 | C2 | C3 | 180.0° | 180.0° |
| N1 | C1 | C2 | H2 | 0.0° | 0.0° |
| N1 | C1 | C6 | C5 | 179.3° | 179.8° |
| N1 | C1 | C6 | H6 | 0.6° | 0.1° |
| C1 | N1 | N | HN1 | 125.3° | 180.0° |
| C1 | N1 | N | N1' | 153.5° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | C7 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C7 | NA | 162.8° | 0.0° |
| C3 | C4 | C7 | NB | 24.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| C5 | C4 | C7 | NA | 17.9° | 179.8° |
| C5 | C4 | C7 | NB | 154.5° | 0.2° |
| C7 | C4 | C5 | C6 | 179.1° | 179.8° |
| C7 | C4 | C5 | H5 | 1.0° | 0.2° |
| C4 | C7 | NA | NB | 172.2° | 180.0° |
| C4 | C7 | NA | HA | 20.9° | 0.0° |
| C4 | C7 | NB | HB1 | 180.0° | 180.0° |
| C4 | C7 | NB | HB2 | 54.7° | 0.3° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
| NA | C7 | NB | HB1 | 7.7° | 0.0° |
| NA | C7 | NB | HB2 | 117.6° | 179.7° |
| NB | C7 | NA | HA | 166.9° | 180.0° |
| C7 | NB | HB1 | HB2 | 125.3° | 179.7° |
| N1 | N | N1' | C1' | 178.8° | 180.0° |
| HN1 | N1 | N | N1' | 28.2° | 0.0° |
| N | N1' | C1' | C2' | 16.8° | 180.0° |
| N | N1' | C1' | C6' | 162.1° | 0.2° |
| N1' | C1' | C2' | C6' | 178.8° | 179.8° |
| N1' | C1' | C2' | C3' | 178.4° | 180.0° |
| N1' | C1' | C2' | H2' | 1.7° | 0.0° |
| N1' | C1' | C6' | C5' | 179.5° | 179.7° |
| N1' | C1' | C6' | H6' | 0.5° | 0.2° |
| C1' | C2' | C3' | H2' | 179.9° | 180.0° |
| C1' | C2' | C3' | C4' | 1.6° | 0.0° |
| C1' | C2' | C3' | H3' | 178.4° | 179.9° |
| C2' | C1' | C6' | C5' | 0.5° | 0.5° |
| C2' | C1' | C6' | H6' | 179.5° | 180.0° |
| C6' | C1' | C2' | C3' | 0.5° | 0.2° |
| C6' | C1' | C2' | H2' | 179.5° | 179.8° |
| C1' | C6' | C5' | C4' | 0.4° | 0.6° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | H5' | 179.6° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 1.8° | 0.0° |
| C2' | C3' | C4' | C7' | 178.8° | 180.0° |
| H2' | C2' | C3' | C4' | 178.3° | 180.0° |
| H2' | C2' | C3' | H3' | 1.6° | 0.1° |
| C3' | C4' | C5' | C7' | 179.5° | 180.0° |
| C3' | C4' | C5' | C6' | 0.8° | 0.3° |
| C3' | C4' | C5' | H5' | 179.3° | 179.9° |
| C3' | C4' | C7' | NA' | 9.7° | 0.0° |
| C3' | C4' | C7' | NB' | 156.5° | 180.0° |
| H3' | C3' | C4' | C5' | 178.3° | 180.0° |
| H3' | C3' | C4' | C7' | 1.2° | 0.1° |
| C4' | C5' | C6' | H5' | 179.9° | 179.7° |
| C4' | C5' | C6' | H6' | 179.7° | 180.0° |
| C5' | C4' | C7' | NA' | 169.8° | 180.0° |
| C5' | C4' | C7' | NB' | 24.0° | 0.0° |
| C7' | C4' | C5' | C6' | 179.8° | 179.7° |
| C7' | C4' | C5' | H5' | 0.2° | 0.0° |
| C4' | C7' | NA' | NB' | 166.3° | 180.0° |
| C4' | C7' | NA' | HA' | 107.3° | 180.0° |
| C4' | C7' | NB' | HB'1 | 180.0° | 180.0° |
| C4' | C7' | NB' | HB'2 | 54.7° | 0.0° |
| H5' | C5' | C6' | H6' | 0.4° | 0.2° |
| NA' | C7' | NB' | HB'1 | 13.7° | 0.0° |
| NA' | C7' | NB' | HB'2 | 111.5° | 180.0° |
| NB' | C7' | NA' | HA' | 58.9° | 0.0° |
| C7' | NB' | HB'1 | HB'2 | 125.2° | 180.0° |
