Q8M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C09 | N03 | doub | 1.31Å | 1.30Å | Aromatic |
C09 | N02 | sing | 1.35Å | 1.36Å | Aromatic |
C13 | C12 | sing | 1.55Å | 1.54Å | |
C13 | C14 | sing | 1.55Å | 1.53Å | |
N03 | C08 | sing | 1.34Å | 1.35Å | Aromatic |
C12 | N02 | sing | 1.47Å | 1.48Å | |
C12 | C11 | sing | 1.54Å | 1.55Å | |
N02 | C07 | sing | 1.37Å | 1.36Å | Aromatic |
CL1 | C06 | sing | 1.74Å | 1.73Å | |
C14 | C10 | sing | 1.54Å | 1.53Å | |
C08 | C07 | doub | 1.35Å | 1.35Å | Aromatic |
C08 | N01 | sing | 1.41Å | 1.39Å | |
C11 | C10 | sing | 1.54Å | 1.53Å | |
C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
O01 | C05 | sing | 1.36Å | 1.38Å | |
C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | S01 | sing | 1.66Å | 1.65Å | |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C02 | BR1 | sing | 1.89Å | 1.88Å | |
C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | S01 | sing | 1.76Å | 1.79Å | |
S01 | O02 | doub | 1.42Å | 1.42Å | |
S01 | O03 | doub | 1.42Å | 1.42Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.08Å | 1.08Å | |
C03 | H6 | sing | 1.08Å | 1.08Å | |
C07 | H7 | sing | 1.08Å | 1.08Å | |
C09 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
N01 | H14 | sing | 0.97Å | 1.00Å | |
O01 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N03 | C09 | N02 | 112.2° | 108.8° |
C09 | N03 | C08 | 104.2° | 109.4° |
N03 | C09 | H8 | 123.9° | 125.7° |
C09 | N02 | C12 | 124.3° | 126.4° |
C09 | N02 | C07 | 106.5° | 107.2° |
N02 | C09 | H8 | 123.9° | 125.5° |
C12 | C13 | C14 | 105.6° | 102.8° |
C13 | C12 | N02 | 110.1° | 110.5° |
C13 | C12 | C11 | 107.3° | 104.2° |
C12 | C13 | H3 | 110.4° | 110.7° |
C12 | C13 | H4 | 110.5° | 110.8° |
C13 | C12 | H11 | 109.4° | 110.5° |
C13 | C14 | C10 | 105.6° | 104.2° |
C14 | C13 | H3 | 110.4° | 110.7° |
C14 | C13 | H4 | 110.4° | 110.8° |
C13 | C14 | H12 | 110.4° | 110.5° |
C13 | C14 | H13 | 110.4° | 110.5° |
N03 | C08 | C07 | 112.1° | 107.9° |
N03 | C08 | N01 | 118.3° | 126.0° |
N02 | C12 | C11 | 110.3° | 110.6° |
C12 | N02 | C07 | 129.3° | 126.4° |
N02 | C12 | H11 | 110.3° | 110.4° |
C12 | C11 | C10 | 106.3° | 106.6° |
C12 | C11 | H9 | 110.2° | 110.0° |
C12 | C11 | H10 | 110.3° | 110.1° |
C11 | C12 | H11 | 109.4° | 110.5° |
N02 | C07 | C08 | 105.0° | 106.6° |
N02 | C07 | H7 | 127.5° | 126.6° |
CL1 | C06 | C01 | 119.0° | 120.0° |
CL1 | C06 | C05 | 120.6° | 120.0° |
C14 | C10 | C11 | 106.0° | 106.6° |
C14 | C10 | H1 | 110.3° | 110.1° |
C14 | C10 | H2 | 110.3° | 110.1° |
C10 | C14 | H12 | 110.5° | 110.4° |
C10 | C14 | H13 | 110.4° | 110.5° |
C07 | C08 | N01 | 129.6° | 126.0° |
C08 | C07 | H7 | 127.5° | 126.7° |
C08 | N01 | S01 | 116.5° | 120.0° |
C08 | N01 | H14 | 107.7° | 120.1° |
C11 | C10 | H1 | 110.3° | 110.0° |
C11 | C10 | H2 | 110.3° | 110.0° |
C10 | C11 | H9 | 110.3° | 110.0° |
C10 | C11 | H10 | 110.2° | 110.0° |
C01 | C06 | C05 | 120.4° | 119.9° |
C06 | C01 | C02 | 119.7° | 120.1° |
C06 | C01 | H5 | 120.2° | 120.0° |
C06 | C05 | O01 | 120.3° | 120.1° |
C06 | C05 | C04 | 120.3° | 119.9° |
O01 | C05 | C04 | 119.4° | 120.0° |
C05 | O01 | H15 | 109.5° | 114.0° |
C01 | C02 | BR1 | 120.9° | 120.0° |
C01 | C02 | C03 | 119.7° | 120.0° |
C02 | C01 | H5 | 120.2° | 119.9° |
N01 | S01 | C04 | 105.7° | 107.2° |
N01 | S01 | O02 | 110.5° | 106.4° |
N01 | S01 | O03 | 106.3° | 106.4° |
S01 | N01 | H14 | 107.7° | 120.0° |
C05 | C04 | C03 | 118.8° | 120.0° |
C05 | C04 | S01 | 120.6° | 120.0° |
BR1 | C02 | C03 | 119.5° | 120.0° |
C02 | C03 | C04 | 121.1° | 120.1° |
C02 | C03 | H6 | 119.4° | 119.9° |
C03 | C04 | S01 | 120.6° | 120.0° |
C04 | C03 | H6 | 119.4° | 120.0° |
C04 | S01 | O02 | 106.9° | 106.4° |
C04 | S01 | O03 | 108.8° | 106.4° |
O02 | S01 | O03 | 118.0° | 123.2° |
H1 | C10 | H2 | 109.5° | 110.0° |
H3 | C13 | H4 | 109.5° | 110.8° |
H9 | C11 | H10 | 109.5° | 110.0° |
H12 | C14 | H13 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N03 | C09 | N02 | H8 | 180.0° | 179.9° |
N03 | C09 | N02 | C12 | 179.8° | 180.0° |
N03 | C09 | N02 | C07 | 0.1° | 0.2° |
C09 | N03 | C08 | C07 | 0.7° | 0.2° |
C09 | N03 | C08 | N01 | 179.1° | 179.8° |
C09 | N02 | C12 | C13 | 109.2° | 60.0° |
N02 | C09 | N03 | C08 | 0.4° | 0.0° |
C09 | N02 | C12 | C07 | 179.6° | 179.8° |
C09 | N02 | C12 | C11 | 132.6° | 54.8° |
C09 | N02 | C07 | C08 | 0.6° | 0.3° |
C09 | N02 | C07 | H7 | 179.4° | 179.9° |
C09 | N02 | C12 | H11 | 11.7° | 177.4° |
C12 | C13 | C14 | H3 | 119.4° | 118.3° |
C12 | C13 | C14 | H4 | 119.4° | 118.3° |
C13 | C12 | N02 | C11 | 118.2° | 114.8° |
C13 | C12 | N02 | H11 | 120.9° | 122.5° |
C13 | C12 | C11 | H11 | 118.6° | 118.7° |
C13 | C12 | N02 | C07 | 70.5° | 120.2° |
C12 | C13 | C14 | C10 | 28.4° | 37.9° |
C13 | C12 | C11 | C10 | 2.9° | 23.6° |
C12 | C13 | H3 | H4 | 121.8° | 123.4° |
C13 | C12 | C11 | H9 | 122.5° | 95.7° |
C13 | C12 | C11 | H10 | 116.6° | 142.9° |
C12 | C13 | C14 | H12 | 91.0° | 80.8° |
C12 | C13 | C14 | H13 | 147.8° | 156.6° |
C14 | C13 | C12 | N02 | 104.4° | 156.6° |
C14 | C13 | C12 | C11 | 15.7° | 37.9° |
C13 | C14 | C10 | H12 | 119.4° | 118.7° |
C13 | C14 | C10 | H13 | 119.4° | 118.7° |
C13 | C14 | C10 | C11 | 30.5° | 23.5° |
C13 | C14 | C10 | H1 | 149.9° | 142.9° |
C13 | C14 | C10 | H2 | 89.0° | 95.8° |
C14 | C13 | H3 | H4 | 121.8° | 123.3° |
C14 | C13 | C12 | H11 | 134.2° | 80.9° |
C13 | C14 | H12 | H13 | 121.8° | 122.6° |
N03 | C08 | C07 | N02 | 0.8° | 0.3° |
N03 | C08 | C07 | N01 | 178.1° | 180.0° |
N03 | C08 | N01 | S01 | 112.4° | 5.3° |
N03 | C08 | C07 | H7 | 179.2° | 179.9° |
C08 | N03 | C09 | H8 | 179.7° | 180.0° |
N03 | C08 | N01 | H14 | 8.6° | 174.7° |
N02 | C12 | C11 | H11 | 121.5° | 122.6° |
C12 | N02 | C07 | C08 | 179.7° | 179.9° |
N02 | C12 | C11 | C10 | 122.8° | 142.3° |
N02 | C12 | C13 | H3 | 15.0° | 38.4° |
N02 | C12 | C13 | H4 | 136.2° | 85.0° |
C12 | N02 | C07 | H7 | 0.3° | 0.3° |
C12 | N02 | C09 | H8 | 0.1° | 0.1° |
N02 | C12 | C11 | H9 | 117.6° | 23.0° |
N02 | C12 | C11 | H10 | 3.3° | 98.4° |
C11 | C12 | N02 | C07 | 47.7° | 125.0° |
C12 | C11 | C10 | C14 | 20.5° | 0.0° |
C12 | C11 | C10 | H9 | 119.5° | 119.3° |
C12 | C11 | C10 | H10 | 119.5° | 119.3° |
C12 | C11 | C10 | H1 | 139.9° | 119.3° |
C12 | C11 | C10 | H2 | 99.0° | 119.4° |
C11 | C12 | C13 | H3 | 135.1° | 80.4° |
C11 | C12 | C13 | H4 | 103.7° | 156.2° |
C12 | C11 | H9 | H10 | 121.4° | 121.4° |
N02 | C07 | C08 | H7 | 180.0° | 179.7° |
N02 | C07 | C08 | N01 | 178.9° | 179.7° |
C07 | N02 | C09 | H8 | 179.8° | 179.9° |
C07 | N02 | C12 | H11 | 168.7° | 2.4° |
CL1 | C06 | C01 | C05 | 179.9° | 179.5° |
CL1 | C06 | C05 | O01 | 0.3° | 0.3° |
CL1 | C06 | C01 | C02 | 179.7° | 180.0° |
CL1 | C06 | C05 | C04 | 179.6° | 180.0° |
CL1 | C06 | C01 | H5 | 0.4° | 0.2° |
C14 | C10 | C11 | H1 | 119.4° | 119.3° |
C14 | C10 | C11 | H2 | 119.5° | 119.4° |
C14 | C10 | H1 | H2 | 121.6° | 121.4° |
C10 | C14 | C13 | H3 | 147.8° | 80.4° |
C10 | C14 | C13 | H4 | 91.0° | 156.2° |
C14 | C10 | C11 | H9 | 140.0° | 119.3° |
C14 | C10 | C11 | H10 | 99.0° | 119.3° |
C10 | C14 | H12 | H13 | 121.8° | 122.6° |
C07 | C08 | N01 | S01 | 69.5° | 174.7° |
C07 | C08 | N01 | H14 | 169.5° | 5.2° |
C08 | N01 | S01 | H14 | 121.0° | 180.0° |
C08 | N01 | S01 | C04 | 81.9° | 63.9° |
C08 | N01 | S01 | O02 | 33.4° | 49.6° |
C08 | N01 | S01 | O03 | 162.5° | 177.5° |
N01 | C08 | C07 | H7 | 1.0° | 0.0° |
C11 | C10 | H1 | H2 | 121.6° | 121.3° |
C10 | C11 | H9 | H10 | 121.4° | 121.4° |
C10 | C11 | C12 | H11 | 115.7° | 95.1° |
C11 | C10 | C14 | H12 | 88.9° | 95.1° |
C11 | C10 | C14 | H13 | 149.9° | 142.3° |
C01 | C06 | C05 | O01 | 179.8° | 179.8° |
C06 | C01 | C02 | H5 | 180.0° | 179.8° |
C01 | C06 | C05 | C04 | 0.3° | 0.5° |
C06 | C01 | C02 | BR1 | 179.8° | 179.8° |
C06 | C01 | C02 | C03 | 0.4° | 0.2° |
C06 | C05 | O01 | C04 | 180.0° | 179.7° |
C05 | C06 | C01 | C02 | 0.2° | 0.5° |
C06 | C05 | C04 | C03 | 0.5° | 0.3° |
C06 | C05 | C04 | S01 | 179.8° | 179.8° |
C05 | C06 | C01 | H5 | 179.8° | 179.8° |
C06 | C05 | O01 | H15 | 180.0° | 84.6° |
O01 | C05 | C04 | C03 | 179.5° | 180.0° |
O01 | C05 | C04 | S01 | 0.1° | 0.1° |
C01 | C02 | BR1 | C03 | 179.7° | 180.0° |
C01 | C02 | C03 | C04 | 0.7° | 0.0° |
C01 | C02 | C03 | H6 | 179.2° | 180.0° |
N01 | S01 | C04 | C05 | 57.8° | 64.5° |
N01 | S01 | C04 | C03 | 121.9° | 115.4° |
N01 | S01 | C04 | O02 | 117.7° | 113.5° |
N01 | S01 | C04 | O03 | 113.8° | 113.5° |
N01 | S01 | O02 | O03 | 122.5° | 122.9° |
C05 | C04 | C03 | C02 | 0.8° | 0.0° |
C05 | C04 | C03 | S01 | 179.7° | 179.9° |
C05 | C04 | S01 | O02 | 175.5° | 178.1° |
C05 | C04 | S01 | O03 | 56.0° | 49.0° |
C05 | C04 | C03 | H6 | 179.2° | 179.9° |
C04 | C05 | O01 | H15 | 0.0° | 95.1° |
BR1 | C02 | C03 | C04 | 179.5° | 180.0° |
BR1 | C02 | C01 | H5 | 0.2° | 0.0° |
BR1 | C02 | C03 | H6 | 0.5° | 0.0° |
C02 | C03 | C04 | H6 | 180.0° | 180.0° |
C02 | C03 | C04 | S01 | 179.6° | 180.0° |
C03 | C02 | C01 | H5 | 179.5° | 180.0° |
C03 | C04 | S01 | O02 | 4.2° | 1.9° |
C03 | C04 | S01 | O03 | 124.3° | 131.1° |
C04 | S01 | O02 | O03 | 122.9° | 123.0° |
S01 | C04 | C03 | H6 | 0.5° | 0.0° |
C04 | S01 | N01 | H14 | 39.1° | 116.1° |
O02 | S01 | N01 | H14 | 154.4° | 130.4° |
O03 | S01 | N01 | H14 | 76.5° | 2.5° |
H1 | C10 | C11 | H9 | 100.6° | 121.4° |
H1 | C10 | C11 | H10 | 20.4° | 0.0° |
H1 | C10 | C14 | H12 | 30.5° | 24.2° |
H1 | C10 | C14 | H13 | 90.7° | 98.4° |
H2 | C10 | C11 | H9 | 20.5° | 0.1° |
H2 | C10 | C11 | H10 | 141.5° | 121.3° |
H2 | C10 | C14 | H12 | 151.6° | 145.5° |
H2 | C10 | C14 | H13 | 30.4° | 22.9° |
H3 | C13 | C12 | H11 | 106.4° | 160.9° |
H3 | C13 | C14 | H12 | 28.3° | 161.0° |
H3 | C13 | C14 | H13 | 92.8° | 38.3° |
H4 | C13 | C12 | H11 | 14.8° | 37.5° |
H4 | C13 | C14 | H12 | 149.6° | 37.6° |
H4 | C13 | C14 | H13 | 28.4° | 85.0° |
H9 | C11 | C12 | H11 | 3.9° | 145.6° |
H10 | C11 | C12 | H11 | 124.8° | 24.2° |