N4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C1' | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.53Å | 1.53Å | |
| C1' | H1'1 | sing | 1.09Å | 1.11Å | |
| C1' | H1'2 | sing | 1.09Å | 1.12Å | |
| C2' | C3' | sing | 1.53Å | 1.52Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| C3' | C4' | sing | 1.53Å | 1.50Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.12Å | |
| C4' | H4'1 | sing | 1.09Å | 1.11Å | |
| C4' | H4'2 | sing | 1.09Å | 1.11Å | |
| C4' | H4'3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | C1' | 121.8° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 121.4° | 120.0° |
| C6 | C1 | C1' | 118.7° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 119.4° | 120.0° |
| C1 | C1' | C2' | 109.2° | 109.5° |
| C1 | C1' | H1'1 | 112.3° | 109.5° |
| C1 | C1' | H1'2 | 112.3° | 109.5° |
| C3 | C2 | H2 | 118.6° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.0° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C2' | C1' | H1'1 | 112.4° | 109.5° |
| C2' | C1' | H1'2 | 112.3° | 109.4° |
| C1' | C2' | C3' | 112.0° | 109.5° |
| C1' | C2' | H2'1 | 111.3° | 109.5° |
| C1' | C2' | H2'2 | 111.3° | 109.5° |
| H1'1 | C1' | H1'2 | 98.1° | 109.4° |
| C3' | C2' | H2'1 | 111.3° | 109.5° |
| C3' | C2' | H2'2 | 111.3° | 109.4° |
| C2' | C3' | C4' | 112.8° | 109.6° |
| C2' | C3' | H3'1 | 111.1° | 109.6° |
| C2' | C3' | H3'2 | 111.1° | 109.4° |
| H2'1 | C2' | H2'2 | 99.1° | 109.5° |
| C4' | C3' | H3'1 | 111.0° | 109.5° |
| C4' | C3' | H3'2 | 111.0° | 109.4° |
| C3' | C4' | H4'1 | 112.7° | 109.5° |
| C3' | C4' | H4'2 | 111.0° | 109.4° |
| C3' | C4' | H4'3 | 111.0° | 109.5° |
| H3'1 | C3' | H3'2 | 99.3° | 109.4° |
| H4'1 | C4' | H4'2 | 111.1° | 109.4° |
| H4'1 | C4' | H4'3 | 110.9° | 109.5° |
| H4'2 | C4' | H4'3 | 99.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C1' | 176.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | H6 | 179.3° | 180.0° |
| C2 | C1 | C1' | C2' | 74.7° | 90.0° |
| C2 | C1 | C1' | H1'1 | 50.7° | 30.0° |
| C2 | C1 | C1' | H1'2 | 160.1° | 150.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| C6 | C1 | C1' | C2' | 102.0° | 90.2° |
| C6 | C1 | C1' | H1'1 | 132.7° | 149.8° |
| C6 | C1 | C1' | H1'2 | 23.3° | 29.7° |
| C1' | C1 | C2 | C3 | 176.1° | 180.0° |
| C1' | C1 | C2 | H2 | 3.9° | 0.1° |
| C1' | C1 | C6 | C5 | 176.0° | 179.9° |
| C1' | C1 | C6 | H6 | 4.0° | 0.2° |
| C1 | C1' | C2' | H1'1 | 125.3° | 120.1° |
| C1 | C1' | C2' | H1'2 | 125.2° | 120.0° |
| C1 | C1' | H1'1 | H1'2 | 118.2° | 120.1° |
| C1 | C1' | C2' | C3' | 75.6° | 180.0° |
| C1 | C1' | C2' | H2'1 | 49.6° | 60.0° |
| C1 | C1' | C2' | H2'2 | 159.1° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | H4 | 177.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.1° | 179.9° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.2° |
| C3 | C4 | C5 | H5 | 178.1° | 179.9° |
| H3 | C3 | C4 | C5 | 177.9° | 180.0° |
| H3 | C3 | C4 | H4 | 2.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| H4 | C4 | C5 | C6 | 178.0° | 179.9° |
| H4 | C4 | C5 | H5 | 1.9° | 0.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| C2' | C1' | H1'1 | H1'2 | 118.2° | 119.9° |
| C1' | C2' | C3' | H2'1 | 125.2° | 120.1° |
| C1' | C2' | C3' | H2'2 | 125.3° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 117.2° | 120.0° |
| C1' | C2' | C3' | C4' | 64.9° | 180.0° |
| C1' | C2' | C3' | H3'1 | 60.3° | 59.9° |
| C1' | C2' | C3' | H3'2 | 169.8° | 60.1° |
| H1'1 | C1' | C2' | C3' | 159.1° | 59.9° |
| H1'1 | C1' | C2' | H2'1 | 75.7° | 180.0° |
| H1'1 | C1' | C2' | H2'2 | 33.8° | 60.0° |
| H1'2 | C1' | C2' | C3' | 49.6° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 174.8° | 60.0° |
| H1'2 | C1' | C2' | H2'2 | 75.7° | 180.0° |
| C3' | C2' | H2'1 | H2'2 | 117.2° | 119.9° |
| C2' | C3' | C4' | H3'1 | 125.3° | 120.2° |
| C2' | C3' | C4' | H3'2 | 125.3° | 119.9° |
| C2' | C3' | H3'1 | H3'2 | 116.9° | 120.0° |
| C2' | C3' | C4' | H4'1 | 179.9° | 179.9° |
| C2' | C3' | C4' | H4'2 | 54.7° | 60.1° |
| C2' | C3' | C4' | H4'3 | 54.8° | 59.9° |
| H2'1 | C2' | C3' | C4' | 169.8° | 59.9° |
| H2'1 | C2' | C3' | H3'1 | 64.9° | 179.9° |
| H2'1 | C2' | C3' | H3'2 | 44.5° | 60.0° |
| H2'2 | C2' | C3' | C4' | 60.3° | 60.1° |
| H2'2 | C2' | C3' | H3'1 | 174.4° | 60.1° |
| H2'2 | C2' | C3' | H3'2 | 65.0° | 180.0° |
| C4' | C3' | H3'1 | H3'2 | 116.8° | 119.9° |
| C3' | C4' | H4'1 | H4'2 | 125.3° | 119.9° |
| C3' | C4' | H4'1 | H4'3 | 125.2° | 120.1° |
| C3' | C4' | H4'2 | H4'3 | 116.9° | 120.0° |
| H3'1 | C3' | C4' | H4'1 | 54.6° | 59.9° |
| H3'1 | C3' | C4' | H4'2 | 180.0° | 60.1° |
| H3'1 | C3' | C4' | H4'3 | 70.5° | 179.9° |
| H3'2 | C3' | C4' | H4'1 | 54.7° | 60.0° |
| H3'2 | C3' | C4' | H4'2 | 70.6° | 180.0° |
| H3'2 | C3' | C4' | H4'3 | 179.9° | 60.1° |
| H4'1 | C4' | H4'2 | H4'3 | 116.8° | 119.9° |
