1L1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N29 | S28 | sing | 1.66Å | 1.61Å | |
O30 | S28 | doub | 1.42Å | 1.43Å | |
S28 | O31 | doub | 1.42Å | 1.44Å | |
S28 | N19 | sing | 1.66Å | 1.60Å | |
C17 | O21 | doub | 1.21Å | 1.24Å | |
C17 | C18 | sing | 1.51Å | 1.52Å | |
C18 | N19 | sing | 1.47Å | 1.43Å | |
C18 | C20 | sing | 1.53Å | 1.52Å | |
C24 | C23 | sing | 1.53Å | 1.52Å | |
C24 | C25 | sing | 1.53Å | 1.53Å | |
C23 | C22 | sing | 1.53Å | 1.53Å | |
C20 | C25 | sing | 1.53Å | 1.51Å | |
C25 | C26 | sing | 1.53Å | 1.52Å | |
C22 | C27 | sing | 1.53Å | 1.53Å | |
C26 | C27 | sing | 1.53Å | 1.52Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
N19 | H16 | sing | 0.97Å | 1.00Å | |
C20 | H17 | sing | 1.09Å | 1.10Å | |
C20 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C24 | H23 | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C25 | H25 | sing | 1.09Å | 1.10Å | |
C26 | H26 | sing | 1.09Å | 1.10Å | |
C26 | H27 | sing | 1.09Å | 1.10Å | |
C27 | H28 | sing | 1.09Å | 1.10Å | |
C27 | H29 | sing | 1.09Å | 1.10Å | |
N29 | H30 | sing | 0.97Å | 1.00Å | |
N29 | H31 | sing | 0.97Å | 1.00Å | |
C17 | OXT | sing | 1.34Å | 31.57Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N29 | S28 | O30 | 109.1° | 106.4° |
N29 | S28 | O31 | 109.6° | 106.4° |
N29 | S28 | N19 | 109.6° | 107.2° |
S28 | N29 | H30 | 109.5° | 120.0° |
S28 | N29 | H31 | 109.5° | 120.0° |
O30 | S28 | O31 | 115.2° | 123.1° |
O30 | S28 | N19 | 109.9° | 106.4° |
O31 | S28 | N19 | 103.3° | 106.4° |
S28 | N19 | C18 | 120.2° | 120.0° |
S28 | N19 | H16 | 106.7° | 120.0° |
O21 | C17 | C18 | 121.3° | 120.0° |
O21 | C17 | OXT | 63.4° | 120.0° |
C17 | C18 | N19 | 110.2° | 109.5° |
C17 | C18 | C20 | 111.2° | 109.5° |
C17 | C18 | H15 | 111.2° | 109.5° |
C18 | C17 | OXT | 146.4° | 120.0° |
N19 | C18 | C20 | 100.0° | 109.5° |
N19 | C18 | H15 | 112.6° | 109.4° |
C18 | N19 | H16 | 106.7° | 120.0° |
C18 | C20 | C25 | 112.2° | 109.5° |
C20 | C18 | H15 | 111.2° | 109.4° |
C18 | C20 | H17 | 108.8° | 109.5° |
C18 | C20 | H18 | 108.8° | 109.5° |
C23 | C24 | C25 | 107.2° | 109.5° |
C24 | C23 | C22 | 110.7° | 109.5° |
C24 | C23 | H21 | 109.2° | 109.5° |
C24 | C23 | H22 | 109.2° | 109.4° |
C23 | C24 | H23 | 110.0° | 109.5° |
C23 | C24 | H24 | 110.0° | 109.5° |
C24 | C25 | C20 | 109.8° | 109.5° |
C24 | C25 | C26 | 107.7° | 109.4° |
C25 | C24 | H23 | 110.0° | 109.4° |
C25 | C24 | H24 | 110.0° | 109.4° |
C24 | C25 | H25 | 110.5° | 109.4° |
C23 | C22 | C27 | 112.9° | 109.5° |
C23 | C22 | H19 | 108.6° | 109.5° |
C23 | C22 | H20 | 108.6° | 109.5° |
C22 | C23 | H21 | 109.2° | 109.5° |
C22 | C23 | H22 | 109.2° | 109.5° |
C20 | C25 | C26 | 107.6° | 109.5° |
C25 | C20 | H17 | 108.8° | 109.5° |
C25 | C20 | H18 | 108.8° | 109.5° |
C20 | C25 | H25 | 110.8° | 109.5° |
C25 | C26 | C27 | 107.2° | 109.5° |
C26 | C25 | H25 | 110.5° | 109.5° |
C25 | C26 | H26 | 110.0° | 109.5° |
C25 | C26 | H27 | 110.0° | 109.5° |
C22 | C27 | C26 | 106.9° | 109.5° |
C27 | C22 | H19 | 108.6° | 109.5° |
C27 | C22 | H20 | 108.6° | 109.5° |
C22 | C27 | H28 | 110.1° | 109.5° |
C22 | C27 | H29 | 110.1° | 109.5° |
C27 | C26 | H26 | 110.0° | 109.5° |
C27 | C26 | H27 | 110.0° | 109.5° |
C26 | C27 | H28 | 110.1° | 109.5° |
C26 | C27 | H29 | 110.1° | 109.5° |
H17 | C20 | H18 | 109.5° | 109.4° |
H19 | C22 | H20 | 109.5° | 109.5° |
H21 | C23 | H22 | 109.5° | 109.5° |
H23 | C24 | H24 | 109.5° | 109.5° |
H26 | C26 | H27 | 109.5° | 109.5° |
H28 | C27 | H29 | 109.4° | 109.5° |
H30 | N29 | H31 | 109.5° | 120.0° |
C17 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N29 | S28 | O30 | O31 | 123.7° | 123.0° |
N29 | S28 | O30 | N19 | 120.2° | 114.1° |
N29 | S28 | O31 | N19 | 116.8° | 114.1° |
N29 | S28 | N19 | C18 | 67.6° | 65.0° |
N29 | S28 | N19 | H16 | 53.9° | 115.0° |
S28 | N29 | H30 | H31 | 120.0° | 180.0° |
O30 | S28 | O31 | N19 | 119.8° | 122.9° |
O30 | S28 | N19 | C18 | 52.2° | 178.6° |
O30 | S28 | N19 | H16 | 173.8° | 1.5° |
O30 | S28 | N29 | H30 | 180.0° | 126.4° |
O30 | S28 | N29 | H31 | 60.0° | 53.5° |
O31 | S28 | N19 | C18 | 175.6° | 48.5° |
O31 | S28 | N19 | H16 | 62.8° | 131.4° |
O31 | S28 | N29 | H30 | 53.1° | 6.5° |
O31 | S28 | N29 | H31 | 173.1° | 173.5° |
S28 | N19 | C18 | C17 | 78.8° | 95.0° |
S28 | N19 | C18 | H16 | 121.5° | 180.0° |
S28 | N19 | C18 | C20 | 164.1° | 145.0° |
S28 | N19 | C18 | H15 | 46.1° | 25.0° |
N19 | S28 | N29 | H30 | 59.6° | 120.0° |
N19 | S28 | N29 | H31 | 60.3° | 60.0° |
O21 | C17 | C18 | OXT | 88.2° | 179.7° |
O21 | C17 | C18 | N19 | 42.9° | 0.0° |
O21 | C17 | C18 | C20 | 67.0° | 120.0° |
O21 | C17 | C18 | H15 | 168.5° | 120.0° |
O21 | C17 | OXT | HXT | 90.0° | 0.0° |
C17 | C18 | N19 | C20 | 117.1° | 120.1° |
C17 | C18 | N19 | H15 | 124.8° | 120.0° |
C17 | C18 | C20 | H15 | 124.5° | 120.0° |
C17 | C18 | C20 | C25 | 74.4° | 175.0° |
C17 | C18 | N19 | H16 | 42.8° | 85.0° |
C17 | C18 | C20 | H17 | 46.0° | 54.9° |
C17 | C18 | C20 | H18 | 165.2° | 65.0° |
C18 | C17 | OXT | HXT | 90.0° | 179.7° |
N19 | C18 | C20 | H15 | 119.1° | 119.9° |
N19 | C18 | C20 | C25 | 169.3° | 64.9° |
N19 | C18 | C20 | H17 | 70.3° | 175.0° |
N19 | C18 | C20 | H18 | 48.9° | 55.1° |
N19 | C18 | C17 | OXT | 45.3° | 179.8° |
C18 | C20 | C25 | C24 | 66.8° | 175.0° |
C18 | C20 | C25 | H17 | 120.4° | 120.1° |
C18 | C20 | C25 | H18 | 120.4° | 120.0° |
C18 | C20 | C25 | C26 | 176.3° | 65.0° |
C20 | C18 | N19 | H16 | 74.3° | 35.1° |
C18 | C20 | H17 | H18 | 118.8° | 120.0° |
C18 | C20 | C25 | H25 | 55.5° | 55.0° |
C20 | C18 | C17 | OXT | 155.2° | 59.7° |
C23 | C24 | C25 | H23 | 119.6° | 120.0° |
C23 | C24 | C25 | H24 | 119.7° | 120.1° |
C24 | C23 | C22 | H21 | 120.2° | 120.0° |
C24 | C23 | C22 | H22 | 120.2° | 120.0° |
C23 | C24 | C25 | C20 | 177.7° | NaN° |
C23 | C24 | C25 | C26 | 65.5° | 60.0° |
C24 | C23 | C22 | C27 | 54.1° | 60.0° |
C24 | C23 | C22 | H19 | 66.4° | 60.0° |
C24 | C23 | C22 | H20 | 174.5° | 180.0° |
C24 | C23 | H21 | H22 | 119.5° | 120.0° |
C23 | C24 | H23 | H24 | 121.0° | 120.1° |
C23 | C24 | C25 | H25 | 55.3° | 60.0° |
C25 | C24 | C23 | C22 | 56.7° | 60.0° |
C24 | C25 | C20 | C26 | 116.9° | 120.0° |
C24 | C25 | C20 | H25 | 122.2° | 120.0° |
C24 | C25 | C26 | H25 | 120.7° | 120.0° |
C24 | C25 | C26 | C27 | 70.4° | 60.0° |
C24 | C25 | C20 | H17 | 172.8° | 64.9° |
C24 | C25 | C20 | H18 | 53.6° | 55.0° |
C25 | C24 | C23 | H21 | 176.9° | 60.0° |
C25 | C24 | C23 | H22 | 63.5° | 180.0° |
C25 | C24 | H23 | H24 | 121.0° | 119.9° |
C24 | C25 | C26 | H26 | 169.9° | 180.0° |
C24 | C25 | C26 | H27 | 49.2° | 60.0° |
C23 | C22 | C27 | H19 | 120.5° | 120.0° |
C23 | C22 | C27 | H20 | 120.5° | 120.0° |
C23 | C22 | C27 | C26 | 56.6° | 60.0° |
C23 | C22 | H19 | H20 | 118.5° | 120.0° |
C22 | C23 | H21 | H22 | 119.4° | 120.0° |
C22 | C23 | C24 | H23 | 176.4° | 180.0° |
C22 | C23 | C24 | H24 | 62.9° | 60.0° |
C23 | C22 | C27 | H28 | 176.2° | 180.0° |
C23 | C22 | C27 | H29 | 63.0° | 60.0° |
C20 | C25 | C26 | H25 | 121.0° | 120.0° |
C20 | C25 | C26 | C27 | 171.4° | 180.0° |
C25 | C20 | C18 | H15 | 50.2° | 55.0° |
C25 | C20 | H17 | H18 | 118.7° | 120.0° |
C20 | C25 | C24 | H23 | 58.0° | 60.0° |
C20 | C25 | C24 | H24 | 62.6° | 59.9° |
C20 | C25 | C26 | H26 | 51.7° | 60.0° |
C20 | C25 | C26 | H27 | 69.0° | 60.0° |
C25 | C26 | C27 | C22 | 63.7° | 60.0° |
C25 | C26 | C27 | H26 | 119.6° | 120.0° |
C25 | C26 | C27 | H27 | 119.6° | 120.0° |
C26 | C25 | C20 | H17 | 56.0° | 55.0° |
C26 | C25 | C20 | H18 | 63.2° | 175.0° |
C26 | C25 | C24 | H23 | 174.8° | 180.0° |
C26 | C25 | C24 | H24 | 54.2° | 60.0° |
C25 | C26 | H26 | H27 | 121.0° | 120.0° |
C25 | C26 | C27 | H28 | 176.7° | 180.0° |
C25 | C26 | C27 | H29 | 55.9° | 60.0° |
C22 | C27 | C26 | H28 | 119.6° | 120.0° |
C22 | C27 | C26 | H29 | 119.6° | 120.0° |
C27 | C22 | H19 | H20 | 118.4° | 120.0° |
C27 | C22 | C23 | H21 | 174.3° | 60.0° |
C27 | C22 | C23 | H22 | 66.1° | 180.0° |
C22 | C27 | C26 | H26 | 176.7° | 180.0° |
C22 | C27 | C26 | H27 | 55.9° | 60.0° |
C22 | C27 | H28 | H29 | 121.2° | 120.0° |
C26 | C27 | C22 | H19 | 64.0° | 60.0° |
C26 | C27 | C22 | H20 | 177.0° | 180.0° |
C27 | C26 | C25 | H25 | 50.3° | 60.0° |
C27 | C26 | H26 | H27 | 121.1° | 120.0° |
C26 | C27 | H28 | H29 | 121.2° | 120.0° |
H15 | C18 | N19 | H16 | 167.6° | 155.0° |
H15 | C18 | C20 | H17 | 170.6° | 65.1° |
H15 | C18 | C20 | H18 | 70.3° | 175.0° |
H15 | C18 | C17 | OXT | 80.3° | 60.3° |
H17 | C20 | C25 | H25 | 64.9° | 175.1° |
H18 | C20 | C25 | H25 | 175.9° | 65.0° |
H19 | C22 | C23 | H21 | 53.8° | 180.0° |
H19 | C22 | C23 | H22 | 173.4° | 60.0° |
H19 | C22 | C27 | H28 | 55.7° | 60.0° |
H19 | C22 | C27 | H29 | 176.4° | 180.0° |
H20 | C22 | C23 | H21 | 65.3° | 60.0° |
H20 | C22 | C23 | H22 | 54.3° | 60.0° |
H20 | C22 | C27 | H28 | 63.3° | 60.0° |
H20 | C22 | C27 | H29 | 57.4° | 60.0° |
H21 | C23 | C24 | H23 | 63.4° | 60.0° |
H21 | C23 | C24 | H24 | 57.3° | 180.0° |
H22 | C23 | C24 | H23 | 56.2° | 60.0° |
H22 | C23 | C24 | H24 | 176.9° | 60.0° |
H23 | C24 | C25 | H25 | 64.4° | 60.0° |
H24 | C24 | C25 | H25 | 174.9° | 180.0° |
H25 | C25 | C26 | H26 | 69.3° | 60.0° |
H25 | C25 | C26 | H27 | 169.9° | 180.0° |
H26 | C26 | C27 | H28 | 57.1° | 60.0° |
H26 | C26 | C27 | H29 | 63.7° | 60.0° |
H27 | C26 | C27 | H28 | 63.7° | 60.0° |
H27 | C26 | C27 | H29 | 175.5° | 180.0° |