PBN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | N | sing | 1.47Å | 1.47Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.50Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.12Å | |
C4 | C1' | sing | 1.51Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C1' | C2' | doub | 1.38Å | 1.38Å | Aromatic |
C1' | C6' | sing | 1.38Å | 1.40Å | Aromatic |
C2' | C3' | sing | 1.38Å | 1.38Å | 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 | 1.37Å | Aromatic |
C4' | H4' | sing | 1.08Å | 1.10Å | |
C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
C5' | H5' | sing | 1.08Å | 1.10Å | |
C6' | H6' | sing | 1.08Å | 1.10Å | |
N | HN1 | sing | 1.01Å | 1.02Å | |
N | HN2 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N | 118.5° | 109.5° |
C2 | C1 | H11 | 109.0° | 109.5° |
C2 | C1 | H12 | 109.0° | 109.5° |
C1 | C2 | C3 | 107.1° | 109.5° |
C1 | C2 | H21 | 113.1° | 109.5° |
C1 | C2 | H22 | 113.0° | 109.4° |
N | C1 | H11 | 108.9° | 109.5° |
N | C1 | H12 | 108.9° | 109.4° |
C1 | N | HN1 | 118.5° | 106.7° |
C1 | N | HN2 | 109.0° | 106.7° |
H11 | C1 | H12 | 101.1° | 109.4° |
C3 | C2 | H21 | 113.1° | 109.5° |
C3 | C2 | H22 | 113.1° | 109.4° |
C2 | C3 | C4 | 113.3° | 109.5° |
C2 | C3 | H31 | 110.8° | 109.5° |
C2 | C3 | H32 | 110.8° | 109.4° |
H21 | C2 | H22 | 97.4° | 109.5° |
C4 | C3 | H31 | 110.8° | 109.5° |
C4 | C3 | H32 | 110.8° | 109.4° |
C3 | C4 | C1' | 117.7° | 109.5° |
C3 | C4 | H41 | 109.2° | 109.5° |
C3 | C4 | H42 | 109.2° | 109.4° |
H31 | C3 | H32 | 99.5° | 109.5° |
C1' | C4 | H41 | 109.2° | 109.6° |
C1' | C4 | H42 | 109.2° | 109.5° |
C4 | C1' | C2' | 120.7° | 120.0° |
C4 | C1' | C6' | 118.6° | 120.0° |
H41 | C4 | H42 | 100.9° | 109.4° |
C2' | C1' | C6' | 118.1° | 120.0° |
C1' | C2' | C3' | 118.8° | 120.0° |
C1' | C2' | H2' | 120.7° | 120.0° |
C1' | C6' | C5' | 122.8° | 120.0° |
C1' | C6' | H6' | 118.9° | 120.0° |
C3' | C2' | H2' | 120.5° | 120.0° |
C2' | C3' | C4' | 122.8° | 120.0° |
C2' | C3' | H3' | 118.2° | 120.0° |
C4' | C3' | H3' | 118.9° | 120.0° |
C3' | C4' | C5' | 118.9° | 120.0° |
C3' | C4' | H4' | 121.1° | 120.0° |
C5' | C4' | H4' | 120.0° | 120.0° |
C4' | C5' | C6' | 118.5° | 120.0° |
C4' | C5' | H5' | 120.2° | 120.0° |
C6' | C5' | H5' | 121.3° | 120.0° |
C5' | C6' | H6' | 118.3° | 120.0° |
HN1 | N | HN2 | 108.9° | 106.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N | H11 | 125.3° | 120.1° |
C2 | C1 | N | H12 | 125.3° | 120.0° |
C2 | C1 | H11 | H12 | 114.7° | 120.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 120.0° |
C1 | C2 | H21 | H22 | 119.0° | 120.0° |
C1 | C2 | C3 | C4 | 130.5° | 180.0° |
C1 | C2 | C3 | H31 | 104.2° | 60.0° |
C1 | C2 | C3 | H32 | 5.2° | 60.1° |
C2 | C1 | N | HN1 | 180.0° | 180.0° |
C2 | C1 | N | HN2 | 54.8° | 66.3° |
N | C1 | H11 | H12 | 114.6° | 120.0° |
N | C1 | C2 | C3 | 141.4° | 180.0° |
N | C1 | C2 | H21 | 16.1° | 60.0° |
N | C1 | C2 | H22 | 93.4° | 60.0° |
C1 | N | HN1 | HN2 | 125.2° | 113.8° |
H11 | C1 | C2 | C3 | 16.1° | 59.9° |
H11 | C1 | C2 | H21 | 109.1° | 180.0° |
H11 | C1 | C2 | H22 | 141.4° | 60.0° |
H11 | C1 | N | HN1 | 54.7° | 59.9° |
H11 | C1 | N | HN2 | 70.5° | 53.8° |
H12 | C1 | C2 | C3 | 93.3° | 60.0° |
H12 | C1 | C2 | H21 | 141.4° | 60.0° |
H12 | C1 | C2 | H22 | 31.9° | 180.0° |
H12 | C1 | N | HN1 | 54.7° | 60.0° |
H12 | C1 | N | HN2 | 179.9° | 173.8° |
C3 | C2 | H21 | H22 | 119.1° | 120.0° |
C2 | C3 | C4 | H31 | 125.3° | 120.1° |
C2 | C3 | C4 | H32 | 125.3° | 119.9° |
C2 | C3 | H31 | H32 | 116.7° | 120.0° |
C2 | C3 | C4 | C1' | 58.5° | 180.0° |
C2 | C3 | C4 | H41 | 66.7° | 59.9° |
C2 | C3 | C4 | H42 | 176.3° | 60.0° |
H21 | C2 | C3 | C4 | 5.2° | 59.9° |
H21 | C2 | C3 | H31 | 130.5° | 180.0° |
H21 | C2 | C3 | H32 | 120.0° | 60.0° |
H22 | C2 | C3 | C4 | 104.3° | 60.1° |
H22 | C2 | C3 | H31 | 21.0° | 60.0° |
H22 | C2 | C3 | H32 | 130.4° | 180.0° |
C4 | C3 | H31 | H32 | 116.7° | 119.9° |
C3 | C4 | C1' | H41 | 125.3° | 120.1° |
C3 | C4 | C1' | H42 | 125.2° | 119.9° |
C3 | C4 | H41 | H42 | 115.0° | 119.9° |
C3 | C4 | C1' | C2' | 40.2° | 90.1° |
C3 | C4 | C1' | C6' | 158.4° | 90.2° |
H31 | C3 | C4 | C1' | 176.2° | 59.9° |
H31 | C3 | C4 | H41 | 58.6° | 180.0° |
H31 | C3 | C4 | H42 | 51.0° | 60.1° |
H32 | C3 | C4 | C1' | 66.8° | 60.1° |
H32 | C3 | C4 | H41 | 168.0° | 60.0° |
H32 | C3 | C4 | H42 | 58.5° | 179.9° |
C1' | C4 | H41 | H42 | 115.0° | 120.1° |
C4 | C1' | C2' | C6' | 161.5° | 179.7° |
C4 | C1' | C2' | C3' | 161.8° | 180.0° |
C4 | C1' | C2' | H2' | 18.2° | 0.1° |
C4 | C1' | C6' | C5' | 162.2° | 179.9° |
C4 | C1' | C6' | H6' | 17.8° | 0.3° |
H41 | C4 | C1' | C2' | 165.4° | 30.0° |
H41 | C4 | C1' | C6' | 33.2° | 149.7° |
H42 | C4 | C1' | C2' | 85.1° | 150.0° |
H42 | C4 | C1' | C6' | 76.4° | 29.7° |
C1' | C2' | C3' | H2' | 180.0° | 179.9° |
C1' | C2' | C3' | C4' | 0.1° | 0.0° |
C1' | C2' | C3' | H3' | 179.9° | 180.0° |
C2' | C1' | C6' | C5' | 0.3° | 0.5° |
C2' | C1' | C6' | H6' | 179.7° | 180.0° |
C6' | C1' | C2' | C3' | 0.3° | 0.3° |
C6' | C1' | C2' | H2' | 179.7° | 179.8° |
C1' | C6' | C5' | C4' | 0.1° | 0.3° |
C1' | C6' | C5' | H6' | 180.0° | 179.6° |
C1' | C6' | C5' | H5' | 180.0° | 179.7° |
C2' | C3' | C4' | H3' | 180.0° | 180.0° |
C2' | C3' | C4' | C5' | 0.1° | 0.1° |
C2' | C3' | C4' | H4' | 179.9° | 180.0° |
H2' | C2' | C3' | C4' | 179.9° | 180.0° |
H2' | C2' | C3' | H3' | 0.1° | 0.0° |
C3' | C4' | C5' | H4' | 180.0° | 180.0° |
C3' | C4' | C5' | C6' | 0.1° | 0.1° |
C3' | C4' | C5' | H5' | 179.9° | 180.0° |
H3' | C3' | C4' | C5' | 179.9° | 179.9° |
H3' | C3' | C4' | H4' | 0.1° | 0.0° |
C4' | C5' | C6' | H5' | 180.0° | 180.0° |
C4' | C5' | C6' | H6' | 179.9° | 179.9° |
H4' | C4' | C5' | C6' | 179.9° | 179.9° |
H4' | C4' | C5' | H5' | 0.1° | 0.1° |
H5' | C5' | C6' | H6' | 0.1° | 0.1° |