Q9V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | C20 | doub | 1.21Å | 1.21Å | |
C20 | N19 | sing | 1.35Å | 1.42Å | |
C20 | C21 | sing | 1.51Å | 1.54Å | |
N19 | C18 | sing | 1.39Å | 1.42Å | |
S23 | C18 | sing | 1.77Å | 1.74Å | Aromatic |
S23 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
C18 | N17 | doub | 1.30Å | 1.34Å | Aromatic |
C09 | C10 | sing | 1.53Å | 1.51Å | |
C09 | N08 | sing | 1.47Å | 1.45Å | |
C15 | O14 | sing | 1.36Å | 1.42Å | |
C15 | N16 | doub | 1.30Å | 1.34Å | Aromatic |
N17 | N16 | sing | 1.26Å | 1.34Å | Aromatic |
C10 | C11 | sing | 1.53Å | 1.46Å | |
O14 | C11 | sing | 1.43Å | 1.42Å | |
C11 | C12 | sing | 1.53Å | 1.47Å | |
N08 | C13 | sing | 1.47Å | 1.46Å | |
N08 | C07 | sing | 1.39Å | 1.42Å | |
S24 | C07 | sing | 1.76Å | 1.71Å | Aromatic |
S24 | C04 | sing | 1.76Å | 1.71Å | Aromatic |
C13 | C12 | sing | 1.53Å | 1.53Å | |
C07 | N06 | doub | 1.30Å | 1.34Å | Aromatic |
O25 | C02 | doub | 1.21Å | 1.23Å | |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C02 | N03 | sing | 1.35Å | 1.43Å | |
C04 | N03 | sing | 1.39Å | 1.44Å | |
C04 | N05 | doub | 1.30Å | 1.35Å | Aromatic |
N06 | N05 | sing | 1.38Å | 1.36Å | Aromatic |
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 | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
C01 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
N03 | H16 | sing | 0.97Å | 1.00Å | |
N19 | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | C20 | N19 | 119.2° | 120.0° |
O22 | C20 | C21 | 120.5° | 120.1° |
N19 | C20 | C21 | 120.3° | 120.0° |
C20 | N19 | C18 | 115.9° | 120.0° |
C20 | N19 | H17 | 122.0° | 120.1° |
C20 | C21 | H5 | 109.5° | 109.5° |
C20 | C21 | H6 | 109.5° | 109.5° |
C20 | C21 | H7 | 109.5° | 109.5° |
N19 | C18 | S23 | 130.7° | 126.1° |
N19 | C18 | N17 | 122.1° | 126.1° |
C18 | N19 | H17 | 122.1° | 120.0° |
C18 | S23 | C15 | 93.8° | 88.9° |
S23 | C18 | N17 | 107.2° | 107.8° |
S23 | C15 | O14 | 130.2° | 126.1° |
S23 | C15 | N16 | 105.8° | 107.8° |
C18 | N17 | N16 | 115.4° | 117.8° |
C10 | C09 | N08 | 110.8° | 109.5° |
C09 | C10 | C11 | 101.5° | 109.3° |
C09 | C10 | H1 | 111.4° | 109.5° |
C09 | C10 | H2 | 111.5° | 109.5° |
C10 | C09 | H11 | 109.1° | 109.5° |
C10 | C09 | H12 | 109.1° | 109.4° |
C09 | N08 | C13 | 113.6° | 111.3° |
C09 | N08 | C07 | 112.8° | 111.0° |
N08 | C09 | H11 | 109.1° | 109.5° |
N08 | C09 | H12 | 109.1° | 109.5° |
O14 | C15 | N16 | 124.0° | 126.1° |
C15 | O14 | C11 | 113.0° | 117.0° |
C15 | N16 | N17 | 117.8° | 117.8° |
C10 | C11 | O14 | 114.4° | 109.5° |
C10 | C11 | C12 | 104.3° | 109.1° |
C11 | C10 | H1 | 111.5° | 109.5° |
C11 | C10 | H2 | 111.4° | 109.5° |
C10 | C11 | H13 | 108.6° | 109.6° |
O14 | C11 | C12 | 111.5° | 109.5° |
O14 | C11 | H13 | 109.2° | 109.6° |
C11 | C12 | C13 | 108.3° | 109.2° |
C12 | C11 | H13 | 108.6° | 109.4° |
C11 | C12 | H14 | 109.8° | 109.5° |
C11 | C12 | H15 | 109.8° | 109.5° |
C13 | N08 | C07 | 121.3° | 111.0° |
N08 | C13 | C12 | 113.9° | 109.5° |
N08 | C13 | H3 | 108.4° | 109.5° |
N08 | C13 | H4 | 108.4° | 109.5° |
N08 | C07 | S24 | 122.6° | 125.5° |
N08 | C07 | N06 | 131.7° | 125.3° |
C07 | S24 | C04 | 96.9° | 90.4° |
S24 | C07 | N06 | 105.6° | 109.2° |
S24 | C04 | N03 | 124.2° | 125.4° |
S24 | C04 | N05 | 104.7° | 109.2° |
C12 | C13 | H3 | 108.3° | 109.5° |
C12 | C13 | H4 | 108.3° | 109.4° |
C13 | C12 | H14 | 109.8° | 109.5° |
C13 | C12 | H15 | 109.8° | 109.5° |
C07 | N06 | N05 | 116.2° | 115.5° |
O25 | C02 | C01 | 121.3° | 120.0° |
O25 | C02 | N03 | 120.6° | 120.0° |
C01 | C02 | N03 | 118.1° | 120.0° |
C02 | C01 | H8 | 109.5° | 109.5° |
C02 | C01 | H9 | 109.5° | 109.5° |
C02 | C01 | H10 | 109.5° | 109.5° |
C02 | N03 | C04 | 121.2° | 120.0° |
C02 | N03 | H16 | 119.4° | 120.0° |
N03 | C04 | N05 | 131.1° | 125.4° |
C04 | N03 | H16 | 119.4° | 120.0° |
C04 | N05 | N06 | 116.5° | 115.7° |
H1 | C10 | H2 | 109.4° | 109.4° |
H3 | C13 | H4 | 109.5° | 109.5° |
H5 | C21 | H6 | 109.4° | 109.5° |
H5 | C21 | H7 | 109.5° | 109.5° |
H6 | C21 | H7 | 109.4° | 109.4° |
H8 | C01 | H9 | 109.5° | 109.4° |
H8 | C01 | H10 | 109.5° | 109.5° |
H9 | C01 | H10 | 109.5° | 109.5° |
H11 | C09 | H12 | 109.4° | 109.5° |
H14 | C12 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | C20 | N19 | C21 | 178.4° | 180.0° |
O22 | C20 | N19 | C18 | 179.4° | 0.0° |
O22 | C20 | C21 | H5 | 0.0° | 90.0° |
O22 | C20 | C21 | H6 | 120.0° | 30.0° |
O22 | C20 | C21 | H7 | 120.0° | 150.0° |
O22 | C20 | N19 | H17 | 0.6° | 180.0° |
C20 | N19 | C18 | H17 | 180.0° | 180.0° |
C20 | N19 | C18 | S23 | 98.0° | 179.7° |
C20 | N19 | C18 | N17 | 79.9° | 0.0° |
N19 | C20 | C21 | H5 | 178.3° | 90.0° |
N19 | C20 | C21 | H6 | 58.3° | 150.0° |
N19 | C20 | C21 | H7 | 61.6° | 30.0° |
C21 | C20 | N19 | C18 | 2.3° | 180.0° |
C20 | C21 | H5 | H6 | 120.0° | 120.0° |
C20 | C21 | H5 | H7 | 120.0° | 120.0° |
C20 | C21 | H6 | H7 | 120.0° | 120.0° |
C21 | C20 | N19 | H17 | 177.7° | 0.0° |
N19 | C18 | S23 | N17 | 178.1° | 179.8° |
N19 | C18 | S23 | C15 | 179.3° | 179.9° |
N19 | C18 | N17 | N16 | 179.1° | 180.0° |
C18 | S23 | C15 | O14 | 179.9° | 180.0° |
C18 | S23 | C15 | N16 | 1.2° | 0.4° |
S23 | C18 | N17 | N16 | 0.8° | 0.2° |
S23 | C18 | N19 | H17 | 82.0° | 0.3° |
C15 | S23 | C18 | N17 | 1.1° | 0.3° |
S23 | C15 | O14 | N16 | 178.5° | 179.6° |
S23 | C15 | N16 | N17 | 1.0° | 0.3° |
S23 | C15 | O14 | C11 | 83.8° | 179.7° |
C18 | N17 | N16 | C15 | 0.2° | 0.1° |
N17 | C18 | N19 | H17 | 100.1° | 180.0° |
C10 | C09 | N08 | H11 | 120.2° | 120.0° |
C10 | C09 | N08 | H12 | 120.2° | 120.0° |
C09 | C10 | C11 | H1 | 118.7° | 120.0° |
C09 | C10 | C11 | H2 | 118.7° | 120.0° |
C09 | C10 | C11 | O14 | 159.8° | 62.2° |
C09 | C10 | C11 | C12 | 78.1° | 57.7° |
C10 | C09 | N08 | C13 | 49.0° | 61.7° |
C10 | C09 | N08 | C07 | 94.1° | 174.2° |
C09 | C10 | H1 | H2 | 123.7° | 120.1° |
C10 | C09 | H11 | H12 | 119.3° | 120.0° |
C09 | C10 | C11 | H13 | 37.5° | 177.5° |
N08 | C09 | C10 | C11 | 68.6° | 59.2° |
C09 | N08 | C13 | C07 | 139.6° | 124.1° |
C09 | N08 | C07 | S24 | 50.8° | 179.8° |
C09 | N08 | C13 | C12 | 37.8° | 61.8° |
C09 | N08 | C07 | N06 | 127.8° | 0.0° |
N08 | C09 | C10 | H1 | 50.2° | 179.1° |
N08 | C09 | C10 | H2 | 172.7° | 60.9° |
C09 | N08 | C13 | H3 | 82.9° | 58.2° |
C09 | N08 | C13 | H4 | 158.4° | 178.3° |
N08 | C09 | H11 | H12 | 119.4° | 120.0° |
O14 | C15 | N16 | N17 | 179.8° | 180.0° |
C15 | O14 | C11 | C10 | 13.6° | 150.0° |
C15 | O14 | C11 | C12 | 131.7° | 90.3° |
C15 | O14 | C11 | H13 | 108.4° | 29.8° |
N16 | C15 | O14 | C11 | 97.7° | 0.1° |
C10 | C11 | O14 | C12 | 118.1° | 119.7° |
C10 | C11 | O14 | H13 | 122.0° | 120.2° |
C10 | C11 | C12 | H13 | 115.7° | 119.9° |
C10 | C11 | C12 | C13 | 68.7° | 57.7° |
C11 | C10 | H1 | H2 | 123.7° | 120.1° |
C11 | C10 | C09 | H11 | 51.7° | 179.2° |
C11 | C10 | C09 | H12 | 171.2° | 60.8° |
C10 | C11 | C12 | H14 | 51.2° | 62.3° |
C10 | C11 | C12 | H15 | 171.5° | 177.6° |
O14 | C11 | C12 | H13 | 120.3° | 120.2° |
O14 | C11 | C12 | C13 | 167.3° | 62.2° |
O14 | C11 | C10 | H1 | 81.5° | 57.7° |
O14 | C11 | C10 | H2 | 41.1° | 177.8° |
O14 | C11 | C12 | H14 | 72.8° | 177.8° |
O14 | C11 | C12 | H15 | 47.5° | 57.7° |
C11 | C12 | C13 | N08 | 47.4° | 59.2° |
C11 | C12 | C13 | H14 | 119.8° | 120.0° |
C11 | C12 | C13 | H15 | 119.8° | 119.9° |
C12 | C11 | C10 | H1 | 40.6° | 177.7° |
C12 | C11 | C10 | H2 | 163.1° | 62.3° |
C11 | C12 | C13 | H3 | 73.3° | 60.8° |
C11 | C12 | C13 | H4 | 168.0° | 179.2° |
C11 | C12 | H14 | H15 | 120.6° | 120.1° |
C13 | N08 | C07 | S24 | 169.3° | 56.0° |
N08 | C13 | C12 | H3 | 120.7° | 120.0° |
N08 | C13 | C12 | H4 | 120.7° | 120.0° |
C13 | N08 | C07 | N06 | 12.1° | 124.2° |
N08 | C13 | H3 | H4 | 118.0° | 120.0° |
C13 | N08 | C09 | H11 | 71.2° | 178.2° |
C13 | N08 | C09 | H12 | 169.2° | 58.2° |
N08 | C13 | C12 | H14 | 72.5° | 60.8° |
N08 | C13 | C12 | H15 | 167.2° | 179.1° |
N08 | C07 | S24 | N06 | 179.0° | 179.8° |
N08 | C07 | S24 | C04 | 178.6° | 179.9° |
C07 | N08 | C13 | C12 | 101.9° | 174.1° |
N08 | C07 | N06 | N05 | 179.0° | 180.0° |
C07 | N08 | C13 | H3 | 137.5° | 65.9° |
C07 | N08 | C13 | H4 | 18.8° | 54.1° |
C07 | N08 | C09 | H11 | 145.7° | 54.1° |
C07 | N08 | C09 | H12 | 26.2° | 65.9° |
C07 | S24 | C04 | N03 | 179.4° | 180.0° |
C07 | S24 | C04 | N05 | 0.7° | 0.3° |
S24 | C07 | N06 | N05 | 0.1° | 0.2° |
C04 | S24 | C07 | N06 | 0.3° | 0.3° |
S24 | C04 | N03 | C02 | 81.2° | 179.7° |
S24 | C04 | N03 | N05 | 179.8° | 179.7° |
S24 | C04 | N05 | N06 | 0.9° | 0.2° |
S24 | C04 | N03 | H16 | 98.8° | 0.3° |
C12 | C13 | H3 | H4 | 117.9° | 119.9° |
C13 | C12 | C11 | H13 | 47.0° | 177.6° |
C13 | C12 | H14 | H15 | 120.5° | 120.1° |
C07 | N06 | N05 | C04 | 0.8° | 0.0° |
O25 | C02 | C01 | N03 | 179.5° | 180.0° |
O25 | C02 | N03 | C04 | 1.1° | 0.0° |
O25 | C02 | C01 | H8 | 0.0° | 120.0° |
O25 | C02 | C01 | H9 | 120.0° | 0.0° |
O25 | C02 | C01 | H10 | 120.0° | 120.0° |
O25 | C02 | N03 | H16 | 178.8° | 180.0° |
C01 | C02 | N03 | C04 | 179.4° | 180.0° |
C02 | C01 | H8 | H9 | 120.0° | 120.0° |
C02 | C01 | H8 | H10 | 120.0° | 120.0° |
C02 | C01 | H9 | H10 | 120.0° | 120.0° |
C01 | C02 | N03 | H16 | 0.7° | 0.0° |
C02 | N03 | C04 | H16 | 180.0° | 180.0° |
C02 | N03 | C04 | N05 | 98.6° | 0.0° |
N03 | C02 | C01 | H8 | 179.5° | 60.0° |
N03 | C02 | C01 | H9 | 60.5° | 180.0° |
N03 | C02 | C01 | H10 | 59.5° | 60.0° |
N03 | C04 | N05 | N06 | 179.2° | 180.0° |
N05 | C04 | N03 | H16 | 81.4° | 180.0° |
H1 | C10 | C09 | H11 | 170.4° | 60.8° |
H1 | C10 | C09 | H12 | 70.1° | 59.2° |
H1 | C10 | C11 | H13 | 156.3° | 62.5° |
H2 | C10 | C09 | H11 | 67.0° | 59.2° |
H2 | C10 | C09 | H12 | 52.5° | 179.2° |
H2 | C10 | C11 | H13 | 81.2° | 57.5° |
H3 | C13 | C12 | H14 | 166.9° | 179.2° |
H3 | C13 | C12 | H15 | 46.5° | 59.1° |
H4 | C13 | C12 | H14 | 48.2° | 59.2° |
H4 | C13 | C12 | H15 | 72.1° | 60.9° |
H5 | C21 | H6 | H7 | 120.0° | 120.0° |
H8 | C01 | H9 | H10 | 120.0° | 120.0° |
H13 | C11 | C12 | H14 | 166.9° | 57.6° |
H13 | C11 | C12 | H15 | 72.8° | 62.5° |