IGT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C07 | C06 | sing | 1.51Å | 1.52Å | |
N05 | C03 | sing | 1.35Å | 1.48Å | |
N05 | C06 | sing | 1.37Å | 1.45Å | |
O04 | C03 | doub | 1.22Å | 1.18Å | |
C03 | N02 | sing | 1.35Å | 1.48Å | |
C06 | C08 | doub | 1.35Å | 1.50Å | |
C08 | N09 | sing | 1.41Å | 1.45Å | |
C08 | C10 | sing | 1.42Å | 1.51Å | |
N02 | C01 | sing | 1.47Å | 1.46Å | |
N02 | C10 | sing | 1.35Å | 1.46Å | |
C10 | O11 | doub | 1.22Å | 1.20Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
N09 | H8 | sing | 0.97Å | 1.00Å | |
N09 | H9 | sing | 0.97Å | 1.00Å | |
N05 | H7 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C06 | N05 | 118.0° | 120.2° |
C07 | C06 | C08 | 121.9° | 120.3° |
C06 | C07 | H4 | 109.5° | 109.5° |
C06 | C07 | H5 | 109.5° | 109.5° |
C06 | C07 | H6 | 109.4° | 109.4° |
C03 | N05 | C06 | 119.8° | 120.6° |
N05 | C03 | O04 | 120.8° | 119.5° |
N05 | C03 | N02 | 121.0° | 121.0° |
C03 | N05 | H7 | 120.1° | 119.7° |
N05 | C06 | C08 | 120.1° | 119.6° |
C06 | N05 | H7 | 120.1° | 119.7° |
O04 | C03 | N02 | 118.2° | 119.5° |
C03 | N02 | C01 | 116.2° | 119.8° |
C03 | N02 | C10 | 120.4° | 120.4° |
C06 | C08 | N09 | 120.6° | 120.5° |
C06 | C08 | C10 | 120.0° | 119.1° |
N09 | C08 | C10 | 119.4° | 120.5° |
C08 | N09 | H8 | 109.5° | 120.0° |
C08 | N09 | H9 | 109.5° | 120.0° |
C08 | C10 | N02 | 118.8° | 119.4° |
C08 | C10 | O11 | 119.0° | 120.4° |
C01 | N02 | C10 | 123.4° | 119.8° |
N02 | C01 | H1 | 109.5° | 109.4° |
N02 | C01 | H2 | 109.5° | 109.5° |
N02 | C01 | H3 | 109.5° | 109.5° |
N02 | C10 | O11 | 122.3° | 120.3° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C07 | H5 | 109.4° | 109.6° |
H4 | C07 | H6 | 109.4° | 109.5° |
H5 | C07 | H6 | 109.5° | 109.4° |
H8 | N09 | H9 | 109.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C06 | N05 | C03 | 179.8° | 179.8° |
C07 | C06 | N05 | C08 | 178.2° | 179.9° |
C07 | C06 | C08 | N09 | 0.7° | 0.1° |
C07 | C06 | C08 | C10 | 180.0° | 180.0° |
C06 | C07 | H4 | H5 | 120.0° | 120.1° |
C06 | C07 | H4 | H6 | 120.0° | 119.9° |
C06 | C07 | H5 | H6 | 120.0° | 119.9° |
C07 | C06 | N05 | H7 | 0.2° | 0.0° |
C03 | N05 | C06 | H7 | 180.0° | 179.8° |
N05 | C03 | O04 | N02 | 178.5° | 179.9° |
C03 | N05 | C06 | C08 | 1.6° | 0.1° |
N05 | C03 | N02 | C01 | 179.6° | 180.0° |
N05 | C03 | N02 | C10 | 0.8° | 0.1° |
C06 | N05 | C03 | O04 | 178.3° | 179.8° |
C06 | N05 | C03 | N02 | 0.2° | 0.1° |
N05 | C06 | C08 | N09 | 178.9° | 180.0° |
N05 | C06 | C08 | C10 | 1.9° | 0.1° |
N05 | C06 | C07 | H4 | 180.0° | 90.0° |
N05 | C06 | C07 | H5 | 60.0° | 30.1° |
N05 | C06 | C07 | H6 | 60.0° | 150.0° |
O04 | C03 | N02 | C01 | 1.1° | 0.0° |
O04 | C03 | N02 | C10 | 179.4° | 180.0° |
O04 | C03 | N05 | H7 | 1.8° | 0.0° |
C03 | N02 | C10 | C08 | 0.5° | 0.3° |
C03 | N02 | C01 | C10 | 179.5° | 179.9° |
C03 | N02 | C10 | O11 | 179.4° | 180.0° |
C03 | N02 | C01 | H1 | 180.0° | 0.0° |
C03 | N02 | C01 | H2 | 60.0° | 120.0° |
C03 | N02 | C01 | H3 | 60.0° | 119.9° |
N02 | C03 | N05 | H7 | 179.7° | 180.0° |
C06 | C08 | N09 | C10 | 179.3° | 179.9° |
C06 | C08 | C10 | N02 | 0.8° | 0.3° |
C06 | C08 | C10 | O11 | 178.1° | 180.0° |
C08 | C06 | C07 | H4 | 1.8° | 89.9° |
C08 | C06 | C07 | H5 | 121.8° | 150.0° |
C08 | C06 | C07 | H6 | 118.2° | 30.1° |
C06 | C08 | N09 | H8 | 180.0° | 0.1° |
C06 | C08 | N09 | H9 | 60.0° | 180.0° |
C08 | C06 | N05 | H7 | 178.4° | 180.0° |
N09 | C08 | C10 | N02 | 179.9° | 179.8° |
N09 | C08 | C10 | O11 | 1.1° | 0.1° |
C08 | N09 | H8 | H9 | 120.0° | 180.0° |
C08 | C10 | N02 | C01 | 179.9° | 179.7° |
C08 | C10 | N02 | O11 | 178.9° | 179.7° |
C10 | C08 | N09 | H8 | 0.8° | 180.0° |
C10 | C08 | N09 | H9 | 119.2° | 0.0° |
C01 | N02 | C10 | O11 | 1.0° | 0.1° |
N02 | C01 | H1 | H2 | 120.0° | 120.0° |
N02 | C01 | H1 | H3 | 120.0° | 119.9° |
N02 | C01 | H2 | H3 | 120.0° | 120.0° |
C10 | N02 | C01 | H1 | 0.5° | 179.9° |
C10 | N02 | C01 | H2 | 119.5° | 60.0° |
C10 | N02 | C01 | H3 | 120.4° | 60.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H4 | C07 | H5 | H6 | 120.0° | 120.0° |