OHJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | C10 | sing | 1.43Å | 1.41Å | |
C07 | N06 | sing | 1.37Å | 1.36Å | Aromatic |
C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
N06 | C05 | sing | 1.35Å | 1.35Å | Aromatic |
C10 | C08 | sing | 1.51Å | 1.52Å | |
C08 | N09 | sing | 1.34Å | 1.36Å | Aromatic |
C05 | N09 | doub | 1.31Å | 1.33Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.52Å | |
C04 | C03 | sing | 1.53Å | 1.51Å | |
C03 | C02 | sing | 1.53Å | 1.53Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C02 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C03 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C04 | H11 | sing | 1.09Å | 1.10Å | |
N06 | H12 | sing | 0.97Å | 1.00Å | |
C07 | H13 | sing | 1.08Å | 1.08Å | |
O11 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | C10 | C08 | 111.3° | 109.4° |
O11 | C10 | H1 | 109.0° | 109.5° |
O11 | C10 | H2 | 109.1° | 109.5° |
C10 | O11 | H15 | 109.5° | 114.0° |
N06 | C07 | C08 | 105.7° | 106.8° |
C07 | N06 | C05 | 109.9° | 107.2° |
C07 | N06 | H12 | 125.1° | 126.4° |
N06 | C07 | H13 | 127.1° | 126.6° |
C07 | C08 | C10 | 126.0° | 126.0° |
C07 | C08 | N09 | 107.4° | 108.1° |
C08 | C07 | H13 | 127.2° | 126.6° |
N06 | C05 | N09 | 107.8° | 108.7° |
N06 | C05 | C04 | 127.0° | 125.7° |
C05 | N06 | H12 | 125.1° | 126.4° |
C10 | C08 | N09 | 126.5° | 125.9° |
C08 | C10 | H1 | 109.0° | 109.5° |
C08 | C10 | H2 | 109.0° | 109.5° |
C08 | N09 | C05 | 109.2° | 109.2° |
N09 | C05 | C04 | 125.2° | 125.7° |
C05 | C04 | C03 | 114.8° | 109.5° |
C05 | C04 | H10 | 108.1° | 109.5° |
C05 | C04 | H11 | 108.1° | 109.5° |
C04 | C03 | C02 | 114.0° | 109.5° |
C04 | C03 | H8 | 108.3° | 109.5° |
C04 | C03 | H9 | 108.3° | 109.5° |
C03 | C04 | H10 | 108.1° | 109.4° |
C03 | C04 | H11 | 108.1° | 109.5° |
C03 | C02 | C01 | 110.0° | 109.5° |
C03 | C02 | H6 | 109.3° | 109.5° |
C03 | C02 | H7 | 109.3° | 109.5° |
C02 | C03 | H8 | 108.3° | 109.5° |
C02 | C03 | H9 | 108.4° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.5° | 109.5° |
C01 | C02 | H6 | 109.3° | 109.4° |
C01 | C02 | H7 | 109.4° | 109.5° |
H1 | C10 | H2 | 109.4° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.5° |
H4 | C01 | H5 | 109.4° | 109.4° |
H6 | C02 | H7 | 109.5° | 109.5° |
H8 | C03 | H9 | 109.5° | 109.5° |
H10 | C04 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | C10 | C08 | C07 | 1.9° | 0.1° |
O11 | C10 | C08 | H1 | 120.3° | 120.0° |
O11 | C10 | C08 | H2 | 120.3° | 120.0° |
O11 | C10 | C08 | N09 | 178.9° | 180.0° |
O11 | C10 | H1 | H2 | 119.2° | 120.0° |
N06 | C07 | C08 | H13 | 180.0° | 179.9° |
C07 | N06 | C05 | H12 | 180.0° | 179.9° |
N06 | C07 | C08 | C10 | 179.5° | 180.0° |
N06 | C07 | C08 | N09 | 1.2° | 0.0° |
C07 | N06 | C05 | N09 | 0.9° | 0.0° |
C07 | N06 | C05 | C04 | 177.8° | 179.7° |
C08 | C07 | N06 | C05 | 1.3° | 0.0° |
C07 | C08 | C10 | N09 | 179.2° | 180.0° |
C07 | C08 | N09 | C05 | 0.7° | 0.0° |
C07 | C08 | C10 | H1 | 122.2° | 119.9° |
C07 | C08 | C10 | H2 | 118.4° | 120.1° |
C08 | C07 | N06 | H12 | 178.8° | 179.9° |
N06 | C05 | N09 | C08 | 0.1° | 0.0° |
N06 | C05 | N09 | C04 | 178.7° | 179.7° |
N06 | C05 | C04 | C03 | 51.6° | 125.3° |
N06 | C05 | C04 | H10 | 172.3° | 5.4° |
N06 | C05 | C04 | H11 | 69.2° | 114.7° |
C05 | N06 | C07 | H13 | 178.7° | 179.9° |
C10 | C08 | N09 | C05 | 180.0° | 180.0° |
C08 | C10 | H1 | H2 | 119.2° | 120.0° |
C10 | C08 | C07 | H13 | 0.5° | 0.1° |
C08 | C10 | O11 | H15 | 180.0° | 180.0° |
C08 | N09 | C05 | C04 | 178.6° | 179.7° |
N09 | C08 | C10 | H1 | 58.6° | 60.0° |
N09 | C08 | C10 | H2 | 60.8° | 60.0° |
N09 | C08 | C07 | H13 | 178.8° | 180.0° |
N09 | C05 | C04 | C03 | 129.9° | 55.1° |
N09 | C05 | C04 | H10 | 9.2° | 175.0° |
N09 | C05 | C04 | H11 | 109.3° | 64.9° |
N09 | C05 | N06 | H12 | 179.2° | 180.0° |
C05 | C04 | C03 | H10 | 120.8° | 120.0° |
C05 | C04 | C03 | H11 | 120.8° | 120.0° |
C05 | C04 | C03 | C02 | 167.8° | 180.0° |
C05 | C04 | C03 | H8 | 71.5° | 60.0° |
C05 | C04 | C03 | H9 | 47.1° | 60.0° |
C05 | C04 | H10 | H11 | 117.6° | 120.1° |
C04 | C05 | N06 | H12 | 2.1° | 0.4° |
C04 | C03 | C02 | H8 | 120.7° | 120.0° |
C04 | C03 | C02 | H9 | 120.7° | 120.0° |
C04 | C03 | C02 | C01 | 172.6° | 180.0° |
C04 | C03 | C02 | H6 | 67.4° | 60.0° |
C04 | C03 | C02 | H7 | 52.5° | 60.0° |
C04 | C03 | H8 | H9 | 117.9° | 120.0° |
C03 | C04 | H10 | H11 | 117.5° | 120.0° |
C03 | C02 | C01 | H6 | 120.1° | 120.0° |
C03 | C02 | C01 | H7 | 120.1° | 120.0° |
C03 | C02 | C01 | H3 | 180.0° | 180.0° |
C03 | C02 | C01 | H4 | 60.0° | 60.0° |
C03 | C02 | C01 | H5 | 60.0° | 59.9° |
C03 | C02 | H6 | H7 | 119.7° | 120.0° |
C02 | C03 | H8 | H9 | 118.0° | 120.0° |
C02 | C03 | C04 | H10 | 47.1° | 60.0° |
C02 | C03 | C04 | H11 | 71.4° | 60.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C01 | C02 | H6 | H7 | 119.8° | 120.0° |
C01 | C02 | C03 | H8 | 51.9° | 60.0° |
C01 | C02 | C03 | H9 | 66.8° | 60.0° |
H1 | C10 | O11 | H15 | 59.7° | 60.0° |
H2 | C10 | O11 | H15 | 59.7° | 60.0° |
H3 | C01 | H4 | H5 | 120.0° | 120.0° |
H3 | C01 | C02 | H6 | 60.0° | 60.0° |
H3 | C01 | C02 | H7 | 59.9° | 60.0° |
H4 | C01 | C02 | H6 | 180.0° | 60.0° |
H4 | C01 | C02 | H7 | 60.1° | 180.0° |
H5 | C01 | C02 | H6 | 60.1° | 180.0° |
H5 | C01 | C02 | H7 | 179.9° | 60.1° |
H6 | C02 | C03 | H8 | 172.0° | 180.0° |
H6 | C02 | C03 | H9 | 53.3° | 60.0° |
H7 | C02 | C03 | H8 | 68.2° | 60.0° |
H7 | C02 | C03 | H9 | 173.1° | 180.0° |
H8 | C03 | C04 | H10 | 167.7° | 180.0° |
H8 | C03 | C04 | H11 | 49.3° | 60.0° |
H9 | C03 | C04 | H10 | 73.6° | 60.0° |
H9 | C03 | C04 | H11 | 167.9° | 180.0° |
H12 | N06 | C07 | H13 | 1.2° | 0.0° |