Q9S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N27 | C26 | sing | 1.39Å | 1.45Å | |
S37 | C26 | sing | 1.76Å | 1.72Å | Aromatic |
S37 | C23 | sing | 1.76Å | 1.72Å | Aromatic |
C26 | N25 | doub | 1.30Å | 1.32Å | Aromatic |
N25 | N24 | sing | 1.38Å | 1.37Å | Aromatic |
C02 | N03 | sing | 1.47Å | 1.54Å | |
C02 | C01 | sing | 1.53Å | 1.53Å | |
C23 | N03 | sing | 1.39Å | 1.44Å | |
C23 | N24 | doub | 1.30Å | 1.32Å | Aromatic |
N03 | C04 | sing | 1.47Å | 1.53Å | |
C01 | C06 | sing | 1.53Å | 1.46Å | |
O07 | C06 | sing | 1.43Å | 1.48Å | |
O07 | C08 | sing | 1.36Å | 1.40Å | |
S22 | C08 | sing | 1.76Å | 1.71Å | Aromatic |
S22 | C11 | sing | 1.76Å | 1.72Å | Aromatic |
C06 | C05 | sing | 1.53Å | 1.45Å | |
C04 | C05 | sing | 1.53Å | 1.51Å | |
C08 | N09 | doub | 1.29Å | 1.32Å | Aromatic |
N09 | N10 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | N12 | sing | 1.39Å | 1.46Å | |
C11 | N10 | doub | 1.30Å | 1.33Å | Aromatic |
N12 | H1 | sing | 0.97Å | 1.00Å | |
N12 | H2 | sing | 0.97Å | 1.00Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
N27 | H12 | sing | 0.97Å | 1.00Å | |
N27 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N27 | C26 | S37 | 128.5° | 125.5° |
N27 | C26 | N25 | 126.2° | 125.4° |
C26 | N27 | H12 | 109.5° | 120.0° |
C26 | N27 | H13 | 109.5° | 120.0° |
C26 | S37 | C23 | 96.2° | 90.4° |
S37 | C26 | N25 | 105.3° | 109.2° |
S37 | C23 | N03 | 128.9° | 125.4° |
S37 | C23 | N24 | 105.1° | 109.2° |
C26 | N25 | N24 | 116.2° | 115.6° |
N25 | N24 | C23 | 117.2° | 115.6° |
N03 | C02 | C01 | 118.3° | 109.5° |
C02 | N03 | C23 | 123.5° | 111.0° |
C02 | N03 | C04 | 114.2° | 111.2° |
N03 | C02 | H5 | 107.2° | 109.5° |
N03 | C02 | H6 | 107.2° | 109.5° |
C02 | C01 | C06 | 114.7° | 109.3° |
C02 | C01 | H3 | 108.2° | 109.5° |
C02 | C01 | H4 | 108.2° | 109.5° |
C01 | C02 | H5 | 107.2° | 109.5° |
C01 | C02 | H6 | 107.2° | 109.4° |
N03 | C23 | N24 | 126.0° | 125.4° |
C23 | N03 | C04 | 122.3° | 111.0° |
N03 | C04 | C05 | 111.6° | 109.5° |
N03 | C04 | H7 | 108.9° | 109.5° |
N03 | C04 | H8 | 109.0° | 109.4° |
C01 | C06 | O07 | 109.1° | 109.5° |
C01 | C06 | C05 | 106.7° | 109.2° |
C06 | C01 | H3 | 108.1° | 109.5° |
C06 | C01 | H4 | 108.2° | 109.5° |
C01 | C06 | H11 | 111.4° | 109.5° |
C06 | O07 | C08 | 107.9° | 117.0° |
O07 | C06 | C05 | 106.8° | 109.5° |
O07 | C06 | H11 | 111.1° | 109.6° |
O07 | C08 | S22 | 128.2° | 125.4° |
O07 | C08 | N09 | 127.5° | 125.4° |
C08 | S22 | C11 | 97.6° | 90.4° |
S22 | C08 | N09 | 104.3° | 109.2° |
S22 | C11 | N12 | 128.2° | 125.5° |
S22 | C11 | N10 | 103.9° | 109.1° |
C06 | C05 | C04 | 107.4° | 109.3° |
C06 | C05 | H9 | 110.0° | 109.5° |
C06 | C05 | H10 | 110.0° | 109.5° |
C05 | C06 | H11 | 111.5° | 109.5° |
C05 | C04 | H7 | 108.9° | 109.5° |
C05 | C04 | H8 | 108.9° | 109.5° |
C04 | C05 | H9 | 110.0° | 109.5° |
C04 | C05 | H10 | 110.0° | 109.5° |
C08 | N09 | N10 | 117.2° | 115.7° |
N09 | N10 | C11 | 117.0° | 115.6° |
N12 | C11 | N10 | 127.8° | 125.4° |
C11 | N12 | H1 | 109.5° | 120.1° |
C11 | N12 | H2 | 109.5° | 120.0° |
H1 | N12 | H2 | 109.4° | 120.0° |
H3 | C01 | H4 | 109.4° | 109.5° |
H5 | C02 | H6 | 109.5° | 109.5° |
H7 | C04 | H8 | 109.5° | 109.5° |
H9 | C05 | H10 | 109.5° | 109.5° |
H12 | N27 | H13 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N27 | C26 | S37 | N25 | 180.0° | 179.7° |
N27 | C26 | S37 | C23 | 179.7° | 179.7° |
N27 | C26 | N25 | N24 | 179.7° | 180.0° |
C26 | N27 | H12 | H13 | 120.0° | 180.0° |
S37 | C26 | N25 | N24 | 0.3° | 0.2° |
C26 | S37 | C23 | N03 | 179.1° | 179.8° |
C26 | S37 | C23 | N24 | 0.3° | 0.3° |
S37 | C26 | N27 | H12 | 0.0° | 179.7° |
S37 | C26 | N27 | H13 | 120.0° | 0.3° |
C23 | S37 | C26 | N25 | 0.4° | 0.0° |
S37 | C23 | N24 | N25 | 0.2° | 0.5° |
S37 | C23 | N03 | C02 | 30.8° | 179.4° |
S37 | C23 | N03 | N24 | 178.5° | 179.4° |
S37 | C23 | N03 | C04 | 147.2° | 56.4° |
C26 | N25 | N24 | C23 | 0.1° | 0.5° |
N25 | C26 | N27 | H12 | 180.0° | 0.0° |
N25 | C26 | N27 | H13 | 60.0° | 180.0° |
N25 | N24 | C23 | N03 | 179.0° | 179.9° |
N03 | C02 | C01 | H5 | 121.3° | 120.0° |
N03 | C02 | C01 | H6 | 121.3° | 120.0° |
C02 | N03 | C23 | C04 | 178.0° | 124.2° |
C02 | N03 | C23 | N24 | 150.7° | 0.0° |
N03 | C02 | C01 | C06 | 23.9° | 59.2° |
C02 | N03 | C04 | C05 | 30.8° | 61.8° |
N03 | C02 | C01 | H3 | 96.9° | 179.1° |
N03 | C02 | C01 | H4 | 144.7° | 60.8° |
N03 | C02 | H5 | H6 | 116.0° | 120.0° |
C02 | N03 | C04 | H7 | 89.5° | 58.3° |
C02 | N03 | C04 | H8 | 151.1° | 178.2° |
C01 | C02 | N03 | C23 | 170.1° | 174.2° |
C01 | C02 | N03 | C04 | 11.7° | 61.8° |
C02 | C01 | C06 | H3 | 120.8° | 119.9° |
C02 | C01 | C06 | H4 | 120.8° | 120.0° |
C02 | C01 | C06 | O07 | 60.0° | 177.6° |
C02 | C01 | C06 | C05 | 55.1° | 57.7° |
C02 | C01 | H3 | H4 | 117.6° | 120.1° |
C01 | C02 | H5 | H6 | 116.0° | 120.0° |
C02 | C01 | C06 | H11 | 176.9° | 62.2° |
C23 | N03 | C04 | C05 | 151.0° | 174.1° |
C23 | N03 | C02 | H5 | 48.9° | 54.2° |
C23 | N03 | C02 | H6 | 68.6° | 65.8° |
C23 | N03 | C04 | H7 | 88.7° | 65.8° |
C23 | N03 | C04 | H8 | 30.7° | 54.1° |
N24 | C23 | N03 | C04 | 31.3° | 124.2° |
N03 | C04 | C05 | C06 | 63.9° | 59.2° |
N03 | C04 | C05 | H7 | 120.3° | 120.0° |
N03 | C04 | C05 | H8 | 120.3° | 119.9° |
C04 | N03 | C02 | H5 | 133.0° | 178.2° |
C04 | N03 | C02 | H6 | 109.6° | 58.2° |
N03 | C04 | H7 | H8 | 119.0° | 119.9° |
N03 | C04 | C05 | H9 | 55.8° | 60.7° |
N03 | C04 | C05 | H10 | 176.5° | 179.2° |
C01 | C06 | O07 | C05 | 115.0° | 119.7° |
C01 | C06 | O07 | H11 | 123.2° | 120.2° |
C01 | C06 | O07 | C08 | 164.3° | 150.0° |
C01 | C06 | C05 | H11 | 121.8° | 119.9° |
C01 | C06 | C05 | C04 | 75.8° | 57.7° |
C06 | C01 | H3 | H4 | 117.6° | 120.1° |
C06 | C01 | C02 | H5 | 145.2° | 179.2° |
C06 | C01 | C02 | H6 | 97.4° | 60.8° |
C01 | C06 | C05 | H9 | 43.8° | 62.3° |
C01 | C06 | C05 | H10 | 164.5° | 177.6° |
C06 | O07 | C08 | S22 | 129.0° | 179.7° |
O07 | C06 | C05 | H11 | 121.6° | 120.2° |
O07 | C06 | C05 | C04 | 40.8° | 177.6° |
C06 | O07 | C08 | N09 | 50.4° | 0.1° |
O07 | C06 | C01 | H3 | 179.2° | 62.5° |
O07 | C06 | C01 | H4 | 60.8° | 57.6° |
O07 | C06 | C05 | H9 | 160.5° | 57.7° |
O07 | C06 | C05 | H10 | 78.9° | 62.5° |
O07 | C08 | S22 | N09 | 179.6° | 179.7° |
O07 | C08 | S22 | C11 | 179.8° | 180.0° |
C08 | O07 | C06 | C05 | 80.7° | 90.3° |
O07 | C08 | N09 | N10 | 179.8° | 179.9° |
C08 | O07 | C06 | H11 | 41.1° | 29.8° |
S22 | C08 | N09 | N10 | 0.6° | 0.2° |
C08 | S22 | C11 | N12 | 179.8° | 179.9° |
C08 | S22 | C11 | N10 | 0.5° | 0.3° |
C11 | S22 | C08 | N09 | 0.6° | 0.3° |
S22 | C11 | N10 | N09 | 0.2° | 0.2° |
S22 | C11 | N12 | N10 | 179.6° | 179.7° |
S22 | C11 | N12 | H1 | 0.0° | 179.8° |
S22 | C11 | N12 | H2 | 120.0° | 0.5° |
C06 | C05 | C04 | H9 | 119.7° | 119.9° |
C06 | C05 | C04 | H10 | 119.7° | 119.9° |
C05 | C06 | C01 | H3 | 65.7° | 177.6° |
C05 | C06 | C01 | H4 | 175.8° | 62.3° |
C06 | C05 | C04 | H7 | 56.5° | 60.8° |
C06 | C05 | C04 | H8 | 175.8° | 179.2° |
C06 | C05 | H9 | H10 | 121.0° | 120.2° |
C05 | C04 | H7 | H8 | 119.0° | 120.1° |
C04 | C05 | H9 | H10 | 121.0° | 120.1° |
C04 | C05 | C06 | H11 | 162.4° | 62.2° |
C08 | N09 | N10 | C11 | 0.3° | 0.0° |
N09 | N10 | C11 | N12 | 179.9° | 180.0° |
C11 | N12 | H1 | H2 | 120.0° | 179.7° |
N10 | C11 | N12 | H1 | 179.7° | 0.1° |
N10 | C11 | N12 | H2 | 60.4° | 179.7° |
H3 | C01 | C02 | H5 | 24.4° | 60.8° |
H3 | C01 | C02 | H6 | 141.9° | 59.1° |
H3 | C01 | C06 | H11 | 56.1° | 57.7° |
H4 | C01 | C02 | H5 | 94.1° | 59.2° |
H4 | C01 | C02 | H6 | 23.4° | 179.2° |
H4 | C01 | C06 | H11 | 62.3° | 177.8° |
H7 | C04 | C05 | H9 | 176.1° | 179.2° |
H7 | C04 | C05 | H10 | 63.2° | 59.1° |
H8 | C04 | C05 | H9 | 64.5° | 59.2° |
H8 | C04 | C05 | H10 | 56.2° | 60.9° |
H9 | C05 | C06 | H11 | 78.0° | 177.8° |
H10 | C05 | C06 | H11 | 42.7° | 57.7° |