Q7C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | doub | 1.21Å | 1.23Å | |
O3 | C7 | doub | 1.21Å | 1.22Å | |
C | N | sing | 1.35Å | 1.32Å | |
C | C1 | sing | 1.51Å | 1.51Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C7 | N1 | sing | 1.35Å | 1.35Å | |
C2 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C3 | sing | 1.46Å | 1.47Å | |
C4 | C3 | sing | 1.54Å | 1.53Å | |
C4 | C5 | sing | 1.55Å | 1.52Å | |
O1 | S | doub | 1.42Å | 1.44Å | |
C3 | C6 | sing | 1.54Å | 1.54Å | |
C5 | S | sing | 1.83Å | 1.65Å | |
C6 | S | sing | 1.83Å | 1.79Å | |
S | O2 | doub | 1.42Å | 1.44Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
N | H14 | sing | 0.97Å | 1.00Å | |
N | H15 | sing | 0.97Å | 1.00Å | |
C3 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | N | 123.0° | 120.0° |
O | C | C1 | 121.1° | 119.9° |
O3 | C7 | C8 | 121.6° | 120.0° |
O3 | C7 | N1 | 120.1° | 120.0° |
N | C | C1 | 115.9° | 120.0° |
C | N | H14 | 120.0° | 120.0° |
C | N | H15 | 120.0° | 120.0° |
C | C1 | C2 | 111.3° | 109.5° |
C | C1 | H12 | 109.0° | 109.5° |
C | C1 | H13 | 109.0° | 109.5° |
C1 | C2 | N1 | 113.0° | 109.5° |
C1 | C2 | H10 | 108.6° | 109.5° |
C1 | C2 | H11 | 108.6° | 109.5° |
C2 | C1 | H12 | 109.0° | 109.5° |
C2 | C1 | H13 | 109.0° | 109.5° |
C8 | C7 | N1 | 118.3° | 120.0° |
C7 | C8 | H7 | 109.5° | 109.5° |
C7 | C8 | H8 | 109.5° | 109.5° |
C7 | C8 | H9 | 109.5° | 109.5° |
C7 | N1 | C2 | 116.9° | 120.0° |
C7 | N1 | C3 | 124.2° | 120.0° |
C2 | N1 | C3 | 118.6° | 120.0° |
N1 | C2 | H10 | 108.6° | 109.5° |
N1 | C2 | H11 | 108.6° | 109.4° |
N1 | C3 | C4 | 104.6° | 109.7° |
N1 | C3 | C6 | 117.8° | 109.6° |
N1 | C3 | H16 | 108.2° | 109.6° |
C3 | C4 | C5 | 107.2° | 106.6° |
C4 | C3 | C6 | 110.8° | 108.7° |
C3 | C4 | H1 | 110.0° | 110.0° |
C3 | C4 | H2 | 110.0° | 110.0° |
C4 | C3 | H16 | 107.6° | 109.7° |
C4 | C5 | S | 104.8° | 102.6° |
C5 | C4 | H1 | 110.0° | 110.0° |
C5 | C4 | H2 | 110.0° | 110.1° |
C4 | C5 | H3 | 110.6° | 110.8° |
C4 | C5 | H4 | 110.6° | 110.8° |
O1 | S | C5 | 111.2° | 109.3° |
O1 | S | C6 | 110.4° | 109.4° |
O1 | S | O2 | 117.7° | 120.0° |
C3 | C6 | S | 102.4° | 105.1° |
C3 | C6 | H5 | 111.2° | 110.3° |
C3 | C6 | H6 | 111.2° | 110.4° |
C6 | C3 | H16 | 107.5° | 109.6° |
C5 | S | C6 | 95.7° | 97.0° |
C5 | S | O2 | 109.7° | 109.3° |
S | C5 | H3 | 110.6° | 110.8° |
S | C5 | H4 | 110.6° | 110.8° |
C6 | S | O2 | 110.0° | 109.4° |
S | C6 | H5 | 111.2° | 110.3° |
S | C6 | H6 | 111.2° | 110.3° |
H1 | C4 | H2 | 109.5° | 110.0° |
H3 | C5 | H4 | 109.4° | 110.9° |
H5 | C6 | H6 | 109.5° | 110.3° |
H7 | C8 | H8 | 109.5° | 109.5° |
H7 | C8 | H9 | 109.4° | 109.5° |
H8 | C8 | H9 | 109.5° | 109.5° |
H10 | C2 | H11 | 109.4° | 109.5° |
H12 | C1 | H13 | 109.5° | 109.4° |
H14 | N | H15 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | N | C1 | 176.9° | 180.0° |
O | C | C1 | C2 | 43.0° | 0.0° |
O | C | C1 | H12 | 163.2° | 120.0° |
O | C | C1 | H13 | 77.3° | 120.1° |
O | C | N | H14 | 0.0° | 179.9° |
O | C | N | H15 | 180.0° | 0.0° |
O3 | C7 | C8 | N1 | 177.9° | 180.0° |
O3 | C7 | N1 | C2 | 39.8° | 175.8° |
O3 | C7 | N1 | C3 | 133.8° | 4.5° |
O3 | C7 | C8 | H7 | 0.0° | 174.7° |
O3 | C7 | C8 | H8 | 120.0° | 54.8° |
O3 | C7 | C8 | H9 | 120.0° | 65.3° |
N | C | C1 | C2 | 134.0° | 180.0° |
N | C | C1 | H12 | 13.8° | 60.0° |
N | C | C1 | H13 | 105.7° | 59.9° |
C | N | H14 | H15 | 180.0° | 179.9° |
C | C1 | C2 | H12 | 120.3° | 120.0° |
C | C1 | C2 | H13 | 120.3° | 120.1° |
C | C1 | C2 | N1 | 155.9° | 180.0° |
C | C1 | C2 | H10 | 35.3° | 60.0° |
C | C1 | C2 | H11 | 83.6° | 60.0° |
C | C1 | H12 | H13 | 119.1° | 120.0° |
C1 | C | N | H14 | 176.9° | 0.1° |
C1 | C | N | H15 | 3.1° | 180.0° |
C1 | C2 | N1 | C7 | 62.8° | 84.8° |
C1 | C2 | N1 | H10 | 120.6° | 120.0° |
C1 | C2 | N1 | H11 | 120.5° | 119.9° |
C1 | C2 | N1 | C3 | 123.2° | 95.5° |
C1 | C2 | H10 | H11 | 118.4° | 120.0° |
C2 | C1 | H12 | H13 | 119.2° | 120.0° |
C8 | C7 | N1 | C2 | 138.1° | 4.2° |
C8 | C7 | N1 | C3 | 48.3° | 175.4° |
C7 | C8 | H7 | H8 | 120.0° | 120.0° |
C7 | C8 | H7 | H9 | 120.0° | 120.0° |
C7 | C8 | H8 | H9 | 120.0° | 120.1° |
C7 | N1 | C2 | C3 | 174.0° | 179.7° |
C7 | N1 | C3 | C4 | 70.8° | 60.0° |
C7 | N1 | C3 | C6 | 165.8° | 59.3° |
N1 | C7 | C8 | H7 | 177.8° | 5.3° |
N1 | C7 | C8 | H8 | 62.2° | 125.3° |
N1 | C7 | C8 | H9 | 57.8° | 114.7° |
C7 | N1 | C2 | H10 | 57.7° | 35.2° |
C7 | N1 | C2 | H11 | 176.7° | 155.2° |
C7 | N1 | C3 | H16 | 43.7° | 179.6° |
C2 | N1 | C3 | C4 | 102.7° | 119.7° |
C2 | N1 | C3 | C6 | 20.7° | 121.1° |
N1 | C2 | H10 | H11 | 118.4° | 120.0° |
N1 | C2 | C1 | H12 | 83.9° | 60.0° |
N1 | C2 | C1 | H13 | 35.6° | 60.0° |
C2 | N1 | C3 | H16 | 142.8° | 0.8° |
N1 | C3 | C4 | C6 | 127.9° | 119.8° |
N1 | C3 | C4 | H16 | 114.9° | 120.4° |
N1 | C3 | C4 | C5 | 141.4° | 167.0° |
N1 | C3 | C6 | H16 | 122.5° | 120.3° |
N1 | C3 | C6 | S | 106.1° | 147.8° |
N1 | C3 | C4 | H1 | 99.0° | 47.7° |
N1 | C3 | C4 | H2 | 21.8° | 73.7° |
N1 | C3 | C6 | H5 | 12.7° | 28.8° |
N1 | C3 | C6 | H6 | 135.0° | 93.3° |
C3 | N1 | C2 | H10 | 116.2° | 144.5° |
C3 | N1 | C2 | H11 | 2.7° | 24.4° |
C3 | C4 | C5 | H1 | 119.6° | 119.3° |
C3 | C4 | C5 | H2 | 119.6° | 119.3° |
C4 | C3 | C6 | H16 | 117.2° | 119.8° |
C3 | C4 | C5 | S | 37.7° | 42.4° |
C4 | C3 | C6 | S | 14.1° | 27.9° |
C3 | C4 | H1 | H2 | 121.1° | 121.4° |
C3 | C4 | C5 | H3 | 81.6° | 75.8° |
C3 | C4 | C5 | H4 | 157.0° | 160.7° |
C4 | C3 | C6 | H5 | 133.0° | 91.0° |
C4 | C3 | C6 | H6 | 104.7° | 146.9° |
C4 | C5 | S | O1 | 72.0° | 90.2° |
C5 | C4 | C3 | C6 | 13.5° | 47.2° |
C4 | C5 | S | H3 | 119.3° | 118.2° |
C4 | C5 | S | H4 | 119.3° | 118.3° |
C4 | C5 | S | C6 | 42.5° | 23.2° |
C4 | C5 | S | O2 | 156.1° | 136.6° |
C5 | C4 | H1 | H2 | 121.1° | 121.5° |
C4 | C5 | H3 | H4 | 122.1° | 123.4° |
C5 | C4 | C3 | H16 | 103.6° | 72.6° |
O1 | S | C6 | C3 | 81.6° | 115.5° |
O1 | S | C5 | C6 | 114.4° | 113.4° |
O1 | S | C5 | O2 | 131.9° | 133.2° |
O1 | S | C6 | O2 | 131.5° | 133.2° |
O1 | S | C5 | H3 | 168.7° | 151.5° |
O1 | S | C5 | H4 | 47.3° | 28.0° |
O1 | S | C6 | H5 | 37.2° | 3.4° |
O1 | S | C6 | H6 | 159.5° | 125.5° |
C3 | C6 | S | C5 | 33.5° | 2.2° |
C3 | C6 | S | H5 | 118.9° | 118.9° |
C3 | C6 | S | H6 | 118.9° | 119.0° |
C3 | C6 | S | O2 | 146.8° | 111.2° |
C6 | C3 | C4 | H1 | 133.2° | 72.1° |
C6 | C3 | C4 | H2 | 106.1° | 166.5° |
C3 | C6 | H5 | H6 | 123.3° | 122.2° |
C5 | S | C6 | O2 | 113.4° | 113.4° |
S | C5 | C4 | H1 | 157.3° | 76.9° |
S | C5 | C4 | H2 | 81.9° | 161.7° |
S | C5 | H3 | H4 | 122.1° | 123.4° |
C5 | S | C6 | H5 | 152.3° | 116.8° |
C5 | S | C6 | H6 | 85.4° | 121.1° |
C6 | S | C5 | H3 | 76.8° | 95.1° |
C6 | S | C5 | H4 | 161.7° | 141.4° |
S | C6 | H5 | H6 | 123.3° | 122.1° |
S | C6 | C3 | H16 | 131.4° | 91.9° |
O2 | S | C5 | H3 | 36.8° | 18.4° |
O2 | S | C5 | H4 | 84.6° | 105.1° |
O2 | S | C6 | H5 | 94.3° | 129.8° |
O2 | S | C6 | H6 | 28.0° | 7.7° |
H1 | C4 | C5 | H3 | 38.1° | 164.9° |
H1 | C4 | C5 | H4 | 83.4° | 41.4° |
H1 | C4 | C3 | H16 | 16.0° | 168.2° |
H2 | C4 | C5 | H3 | 158.8° | 43.5° |
H2 | C4 | C5 | H4 | 37.3° | 80.0° |
H2 | C4 | C3 | H16 | 136.7° | 46.8° |
H5 | C6 | C3 | H16 | 109.7° | 149.2° |
H6 | C6 | C3 | H16 | 12.5° | 27.0° |
H7 | C8 | H8 | H9 | 120.0° | 120.0° |
H10 | C2 | C1 | H12 | 155.6° | 180.0° |
H10 | C2 | C1 | H13 | 85.0° | 60.0° |
H11 | C2 | C1 | H12 | 36.7° | 60.0° |
H11 | C2 | C1 | H13 | 156.1° | 179.9° |