Q96
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O11 | S10 | doub | 1.42Å | 1.46Å | |
O12 | S10 | doub | 1.42Å | 1.47Å | |
S10 | N13 | sing | 1.66Å | 1.72Å | |
S10 | C07 | sing | 1.76Å | 1.82Å | |
N13 | C14 | sing | 1.47Å | 1.46Å | |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C09 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
C06 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C03 | N02 | sing | 1.40Å | 1.45Å | |
C04 | N05 | sing | 1.40Å | 1.46Å | |
C01 | N02 | sing | 1.46Å | 1.45Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C08 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
N02 | H10 | sing | 0.97Å | 1.00Å | |
N05 | H11 | sing | 0.97Å | 1.00Å | |
N05 | H12 | sing | 0.97Å | 1.00Å | |
N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O11 | S10 | O12 | 101.1° | 123.2° |
O11 | S10 | N13 | 112.9° | 106.4° |
O11 | S10 | C07 | 109.6° | 106.4° |
O12 | S10 | N13 | 109.6° | 106.4° |
O12 | S10 | C07 | 113.5° | 106.4° |
N13 | S10 | C07 | 110.0° | 107.2° |
S10 | N13 | C14 | 122.6° | 120.0° |
S10 | N13 | H13 | 106.1° | 120.1° |
S10 | C07 | C08 | 119.6° | 119.9° |
S10 | C07 | C06 | 120.3° | 119.9° |
N13 | C14 | H7 | 109.5° | 109.5° |
N13 | C14 | H8 | 109.4° | 109.5° |
N13 | C14 | H9 | 109.5° | 109.4° |
C14 | N13 | H13 | 106.1° | 119.9° |
C07 | C08 | C09 | 120.0° | 120.2° |
C08 | C07 | C06 | 120.1° | 120.2° |
C07 | C08 | H5 | 120.0° | 119.9° |
C08 | C09 | C03 | 120.0° | 119.9° |
C09 | C08 | H5 | 120.0° | 119.9° |
C08 | C09 | H6 | 120.0° | 120.0° |
C07 | C06 | C04 | 120.0° | 120.0° |
C07 | C06 | H4 | 120.0° | 120.0° |
C09 | C03 | C04 | 120.2° | 119.9° |
C09 | C03 | N02 | 118.6° | 120.1° |
C03 | C09 | H6 | 120.0° | 120.1° |
C06 | C04 | C03 | 119.8° | 119.8° |
C06 | C04 | N05 | 119.3° | 120.1° |
C04 | C06 | H4 | 120.0° | 120.0° |
C04 | C03 | N02 | 121.2° | 120.1° |
C03 | C04 | N05 | 120.9° | 120.1° |
C03 | N02 | C01 | 118.3° | 120.0° |
C03 | N02 | H10 | 107.2° | 120.0° |
C04 | N05 | H11 | 109.5° | 119.9° |
C04 | N05 | H12 | 109.4° | 119.9° |
N02 | C01 | H1 | 109.5° | 109.5° |
N02 | C01 | H2 | 109.5° | 109.5° |
N02 | C01 | H3 | 109.4° | 109.5° |
C01 | N02 | H10 | 107.2° | 120.0° |
H1 | C01 | H2 | 109.5° | 109.4° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.5° |
H7 | C14 | H8 | 109.5° | 109.5° |
H7 | C14 | H9 | 109.5° | 109.5° |
H8 | C14 | H9 | 109.5° | 109.5° |
H11 | N05 | H12 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O11 | S10 | O12 | N13 | 119.4° | 123.0° |
O11 | S10 | O12 | C07 | 117.3° | 123.0° |
O11 | S10 | N13 | C07 | 122.7° | 113.6° |
O11 | S10 | N13 | C14 | 93.8° | 48.5° |
O11 | S10 | C07 | C08 | 20.1° | 23.5° |
O11 | S10 | C07 | C06 | 160.6° | 156.5° |
O11 | S10 | N13 | H13 | 144.4° | 131.4° |
O12 | S10 | N13 | C07 | 125.4° | 113.5° |
O12 | S10 | N13 | C14 | 154.3° | 178.5° |
O12 | S10 | C07 | C08 | 132.3° | 156.5° |
O12 | S10 | C07 | C06 | 48.4° | 23.5° |
O12 | S10 | N13 | H13 | 32.5° | 1.5° |
S10 | N13 | C14 | H13 | 121.8° | 179.9° |
N13 | S10 | C07 | C08 | 104.5° | 90.1° |
N13 | S10 | C07 | C06 | 74.7° | 90.0° |
S10 | N13 | C14 | H7 | 180.0° | 59.9° |
S10 | N13 | C14 | H8 | 60.0° | 180.0° |
S10 | N13 | C14 | H9 | 60.0° | 60.0° |
C07 | S10 | N13 | C14 | 28.9° | 65.0° |
S10 | C07 | C08 | C06 | 179.3° | 180.0° |
S10 | C07 | C08 | C09 | 179.5° | 179.7° |
S10 | C07 | C06 | C04 | 179.9° | 180.0° |
S10 | C07 | C06 | H4 | 0.1° | 0.0° |
S10 | C07 | C08 | H5 | 0.5° | 0.0° |
C07 | S10 | N13 | H13 | 92.9° | 115.0° |
N13 | C14 | H7 | H8 | 120.0° | 120.0° |
N13 | C14 | H7 | H9 | 120.0° | 119.9° |
N13 | C14 | H8 | H9 | 120.0° | 120.0° |
C07 | C08 | C09 | H5 | 180.0° | 179.7° |
C07 | C08 | C09 | C03 | 0.2° | 0.5° |
C08 | C07 | C06 | C04 | 0.6° | 0.0° |
C08 | C07 | C06 | H4 | 179.4° | 180.0° |
C07 | C08 | C09 | H6 | 179.8° | 180.0° |
C09 | C08 | C07 | C06 | 0.2° | 0.3° |
C08 | C09 | C03 | H6 | 180.0° | 179.5° |
C08 | C09 | C03 | C04 | 0.2° | 0.5° |
C08 | C09 | C03 | N02 | 179.3° | 179.8° |
C07 | C06 | C04 | H4 | 180.0° | 180.0° |
C07 | C06 | C04 | C03 | 0.6° | 0.0° |
C07 | C06 | C04 | N05 | 179.5° | 180.0° |
C06 | C07 | C08 | H5 | 179.8° | 180.0° |
C09 | C03 | C04 | C06 | 0.2° | 0.3° |
C09 | C03 | C04 | N02 | 179.4° | 179.7° |
C09 | C03 | C04 | N05 | 179.9° | 179.7° |
C09 | C03 | N02 | C01 | 18.6° | 0.3° |
C03 | C09 | C08 | H5 | 179.8° | 179.8° |
C09 | C03 | N02 | H10 | 139.9° | 179.7° |
C06 | C04 | C03 | N05 | 179.9° | 180.0° |
C06 | C04 | C03 | N02 | 179.7° | 179.9° |
C06 | C04 | N05 | H11 | 180.0° | 179.9° |
C06 | C04 | N05 | H12 | 60.0° | 0.1° |
C04 | C03 | N02 | C01 | 160.9° | 180.0° |
C03 | C04 | C06 | H4 | 179.3° | 180.0° |
C04 | C03 | C09 | H6 | 179.8° | 180.0° |
C04 | C03 | N02 | H10 | 39.6° | 0.0° |
C03 | C04 | N05 | H11 | 0.1° | 0.1° |
C03 | C04 | N05 | H12 | 120.2° | 179.9° |
N02 | C03 | C04 | N05 | 0.4° | 0.1° |
C03 | N02 | C01 | H10 | 121.3° | 179.9° |
C03 | N02 | C01 | H1 | 180.0° | 60.1° |
C03 | N02 | C01 | H2 | 60.0° | 180.0° |
C03 | N02 | C01 | H3 | 60.0° | 60.0° |
N02 | C03 | C09 | H6 | 0.7° | 0.3° |
N05 | C04 | C06 | H4 | 0.5° | 0.0° |
C04 | N05 | H11 | H12 | 120.0° | 179.9° |
N02 | C01 | H1 | H2 | 120.0° | 120.0° |
N02 | C01 | H1 | H3 | 120.0° | 120.1° |
N02 | C01 | H2 | H3 | 120.0° | 120.1° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | N02 | H10 | 58.7° | 120.0° |
H2 | C01 | N02 | H10 | 178.7° | 0.0° |
H3 | C01 | N02 | H10 | 61.3° | 120.0° |
H5 | C08 | C09 | H6 | 0.2° | 0.3° |
H7 | C14 | H8 | H9 | 120.0° | 120.0° |
H7 | C14 | N13 | H13 | 58.2° | 120.0° |
H8 | C14 | N13 | H13 | 178.2° | 0.0° |
H9 | C14 | N13 | H13 | 61.8° | 120.0° |