1XW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C24 | sing | 1.53Å | 1.54Å | |
C26 | C27 | sing | 1.53Å | 1.56Å | |
C24 | C27 | sing | 1.55Å | 1.55Å | |
C24 | C23 | sing | 1.55Å | 1.55Å | |
C27 | N28 | sing | 1.47Å | 1.46Å | |
C23 | C21 | sing | 1.54Å | 1.55Å | |
N28 | C21 | sing | 1.49Å | 1.50Å | |
N28 | C29 | sing | 1.45Å | 1.46Å | |
C21 | C20 | sing | 1.52Å | 1.52Å | |
C29 | C30 | sing | 1.55Å | 1.55Å | |
C20 | N19 | sing | 1.48Å | 1.51Å | |
C30 | C32 | sing | 1.51Å | 1.51Å | |
C30 | N19 | sing | 1.47Å | 1.47Å | |
C32 | O33 | doub | 1.21Å | 1.23Å | |
C20 | H23 | sing | 1.09Å | 1.10Å | |
C20 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H25 | sing | 1.09Å | 1.10Å | |
C23 | H26 | sing | 1.09Å | 1.10Å | |
C23 | H27 | sing | 1.09Å | 1.10Å | |
C24 | H28 | sing | 1.09Å | 1.10Å | |
C26 | H29 | sing | 1.09Å | 1.10Å | |
C26 | H30 | sing | 1.09Å | 1.10Å | |
C27 | H31 | sing | 1.09Å | 1.10Å | |
C29 | H33 | sing | 1.09Å | 1.10Å | |
C29 | H34 | sing | 1.09Å | 1.10Å | |
C30 | H35 | sing | 1.09Å | 1.10Å | |
C32 | OXT | sing | 1.34Å | 30.11Å | |
OXT | HXT | sing | 0.97Å | 0.00Å | |
N19 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C24 | C26 | C27 | 60.0° | 60.8° |
C26 | C24 | C27 | 60.7° | 59.5° |
C26 | C24 | C23 | 118.2° | 117.4° |
C26 | C24 | H28 | 119.0° | 120.6° |
C24 | C26 | H29 | 120.0° | 117.4° |
C24 | C26 | H30 | 120.0° | 117.4° |
C26 | C27 | C24 | 59.3° | 59.7° |
C26 | C27 | N28 | 120.4° | 120.4° |
C27 | C26 | H29 | 120.0° | 117.5° |
C27 | C26 | H30 | 120.0° | 117.4° |
C26 | C27 | H31 | 117.6° | 118.4° |
C27 | C24 | C23 | 106.6° | 105.1° |
C24 | C27 | N28 | 105.2° | 106.1° |
C27 | C24 | H28 | 118.9° | 122.5° |
C24 | C27 | H31 | 117.8° | 120.8° |
C24 | C23 | C21 | 101.0° | 101.9° |
C24 | C23 | H26 | 111.5° | 111.0° |
C24 | C23 | H27 | 111.5° | 111.0° |
C23 | C24 | H28 | 118.7° | 117.6° |
C27 | N28 | C21 | 106.1° | 105.4° |
C27 | N28 | C29 | 115.4° | 118.0° |
N28 | C27 | H31 | 119.6° | 117.3° |
C23 | C21 | N28 | 102.6° | 102.6° |
C23 | C21 | C20 | 114.1° | 113.7° |
C23 | C21 | H25 | 110.3° | 110.9° |
C21 | C23 | H26 | 111.5° | 110.9° |
C21 | C23 | H27 | 111.5° | 111.0° |
C21 | N28 | C29 | 108.9° | 110.2° |
N28 | C21 | C20 | 107.5° | 107.1° |
N28 | C21 | H25 | 111.1° | 111.1° |
N28 | C29 | C30 | 109.5° | 106.8° |
N28 | C29 | H33 | 109.4° | 109.9° |
N28 | C29 | H34 | 109.4° | 109.8° |
C21 | C20 | N19 | 110.7° | 107.5° |
C21 | C20 | H23 | 109.1° | 109.9° |
C21 | C20 | H24 | 109.2° | 109.9° |
C20 | C21 | H25 | 110.8° | 110.9° |
C29 | C30 | C32 | 112.3° | 109.2° |
C29 | C30 | N19 | 114.5° | 111.6° |
C30 | C29 | H33 | 109.4° | 109.9° |
C30 | C29 | H34 | 109.4° | 110.5° |
C29 | C30 | H35 | 106.8° | 109.1° |
C20 | N19 | C30 | 118.1° | 112.7° |
N19 | C20 | H23 | 109.2° | 109.9° |
N19 | C20 | H24 | 109.2° | 109.8° |
C20 | N19 | H2 | 107.3° | 111.0° |
C32 | C30 | N19 | 108.1° | 108.0° |
C30 | C32 | O33 | 121.3° | 120.0° |
C32 | C30 | H35 | 107.2° | 109.1° |
C30 | C32 | OXT | 57.0° | 120.0° |
N19 | C30 | H35 | 107.7° | 109.7° |
C30 | N19 | H2 | 107.3° | 111.0° |
O33 | C32 | OXT | 135.6° | 120.0° |
H23 | C20 | H24 | 109.5° | 109.8° |
H26 | C23 | H27 | 109.5° | 110.8° |
H29 | C26 | H30 | 109.4° | 115.5° |
H33 | C29 | H34 | 109.5° | 109.9° |
C32 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | C26 | C27 | H29 | 109.5° | 107.7° |
C24 | C26 | C27 | H30 | 109.5° | 107.7° |
C26 | C24 | C27 | C23 | 113.5° | 113.2° |
C26 | C24 | C27 | H28 | 109.0° | 109.0° |
C26 | C24 | C23 | H28 | 157.3° | 156.6° |
C24 | C26 | C27 | N28 | 90.3° | 91.8° |
C26 | C24 | C23 | C21 | 43.2° | 40.5° |
C26 | C24 | C23 | H26 | 161.8° | 77.6° |
C26 | C24 | C23 | H27 | 75.4° | 158.7° |
C24 | C26 | H29 | H30 | 144.8° | 145.2° |
C24 | C26 | C27 | H31 | 107.6° | 110.9° |
C26 | C27 | N28 | H31 | 161.8° | 157.6° |
C26 | C27 | N28 | C21 | 34.3° | 35.3° |
C26 | C27 | N28 | C29 | 86.4° | 88.2° |
C27 | C26 | H29 | H30 | 144.7° | 145.3° |
C27 | C24 | C23 | H28 | 137.6° | 140.3° |
C24 | C27 | N28 | H31 | 135.2° | 138.5° |
C27 | C24 | C23 | C21 | 22.0° | 22.5° |
C24 | C27 | N28 | C21 | 28.7° | 28.7° |
C24 | C27 | N28 | C29 | 149.4° | 152.2° |
C27 | C24 | C23 | H26 | 96.6° | 140.6° |
C27 | C24 | C23 | H27 | 140.6° | 95.7° |
C23 | C24 | C27 | N28 | 3.2° | 3.0° |
C24 | C23 | C21 | H26 | 118.6° | 118.2° |
C24 | C23 | C21 | H27 | 118.6° | 118.2° |
C24 | C23 | C21 | N28 | 38.9° | 39.9° |
C24 | C23 | C21 | C20 | 155.0° | 155.2° |
C24 | C23 | C21 | H25 | 79.6° | 78.9° |
C24 | C23 | H26 | H27 | 124.0° | 123.8° |
C23 | C24 | C26 | H29 | 15.4° | 15.8° |
C23 | C24 | C26 | H30 | 156.5° | 160.3° |
C23 | C24 | C27 | H31 | 139.3° | 139.7° |
C27 | N28 | C21 | C23 | 43.3° | 43.4° |
C27 | N28 | C21 | C29 | 124.8° | 128.3° |
C27 | N28 | C21 | C20 | 164.0° | 163.5° |
C27 | N28 | C29 | C30 | 177.0° | 176.6° |
C27 | N28 | C21 | H25 | 74.6° | 75.2° |
N28 | C27 | C24 | H28 | 134.3° | 134.9° |
N28 | C27 | C26 | H29 | 19.2° | 15.9° |
N28 | C27 | C26 | H30 | 160.2° | 160.5° |
C27 | N28 | C29 | H33 | 63.0° | 64.3° |
C27 | N28 | C29 | H34 | 57.0° | 56.7° |
C23 | C21 | N28 | C20 | 120.7° | 120.0° |
C23 | C21 | N28 | H25 | 117.9° | 118.6° |
C23 | C21 | N28 | C29 | 168.1° | 171.8° |
C23 | C21 | C20 | H25 | 125.3° | 125.9° |
C23 | C21 | C20 | N19 | 169.2° | 175.1° |
C23 | C21 | C20 | H23 | 49.0° | 65.3° |
C23 | C21 | C20 | H24 | 70.6° | 55.7° |
C21 | C23 | H26 | H27 | 123.9° | 123.7° |
C21 | C23 | C24 | H28 | 159.6° | 162.8° |
N28 | C21 | C20 | H25 | 121.6° | 121.4° |
C21 | N28 | C29 | C30 | 63.9° | 62.4° |
N28 | C21 | C20 | N19 | 56.0° | 62.4° |
N28 | C21 | C20 | H23 | 64.1° | 178.0° |
N28 | C21 | C20 | H24 | 176.2° | 57.0° |
N28 | C21 | C23 | H26 | 79.7° | 158.1° |
N28 | C21 | C23 | H27 | 157.5° | 78.3° |
C21 | N28 | C27 | H31 | 163.9° | 167.1° |
C21 | N28 | C29 | H33 | 56.1° | 56.8° |
C21 | N28 | C29 | H34 | 176.1° | 177.8° |
C29 | N28 | C21 | C20 | 71.2° | 68.2° |
N28 | C29 | C30 | H33 | 120.0° | 119.1° |
N28 | C29 | C30 | H34 | 120.0° | 119.4° |
N28 | C29 | C30 | C32 | 79.4° | 64.4° |
N28 | C29 | C30 | N19 | 44.3° | 54.9° |
C29 | N28 | C21 | H25 | 50.2° | 53.1° |
C29 | N28 | C27 | H31 | 75.4° | 69.3° |
N28 | C29 | H33 | H34 | 120.0° | 120.9° |
N28 | C29 | C30 | H35 | 163.4° | 176.3° |
C21 | C20 | N19 | H23 | 120.2° | 119.6° |
C21 | C20 | N19 | H24 | 120.2° | 119.5° |
C21 | C20 | N19 | C30 | 39.3° | 57.7° |
C21 | C20 | H23 | H24 | 119.4° | 121.0° |
C20 | C21 | C23 | H26 | 36.3° | 86.6° |
C20 | C21 | C23 | H27 | 86.4° | 37.0° |
C21 | C20 | N19 | H2 | 160.6° | 177.0° |
C29 | C30 | N19 | C20 | 33.2° | 54.6° |
C29 | C30 | C32 | N19 | 127.2° | 121.6° |
C29 | C30 | C32 | H35 | 117.0° | 119.2° |
C29 | C30 | N19 | H35 | 118.6° | 121.1° |
C29 | C30 | C32 | O33 | 107.9° | 114.1° |
C30 | C29 | H33 | H34 | 120.0° | 121.9° |
C29 | C30 | C32 | OXT | 125.0° | 65.9° |
C29 | C30 | N19 | H2 | 154.4° | 179.9° |
C20 | N19 | C30 | C32 | 92.8° | 65.5° |
C20 | N19 | C30 | H2 | 121.2° | 125.3° |
N19 | C20 | H23 | H24 | 119.4° | 120.9° |
N19 | C20 | C21 | H25 | 65.6° | 59.0° |
C20 | N19 | C30 | H35 | 151.7° | 175.7° |
C32 | C30 | N19 | H35 | 115.5° | 118.8° |
C30 | C32 | O33 | OXT | 73.2° | 179.9° |
C32 | C30 | C29 | H33 | 160.6° | 176.4° |
C32 | C30 | C29 | H34 | 40.6° | 55.0° |
C30 | C32 | OXT | HXT | 90.0° | 180.0° |
C32 | C30 | N19 | H2 | 28.5° | 59.8° |
N19 | C30 | C32 | O33 | 19.3° | 7.5° |
C30 | N19 | C20 | H23 | 80.8° | 177.3° |
C30 | N19 | C20 | H24 | 159.5° | 61.8° |
N19 | C30 | C29 | H33 | 75.7° | 64.2° |
N19 | C30 | C29 | H34 | 164.3° | 174.3° |
N19 | C30 | C32 | OXT | 107.7° | 172.6° |
O33 | C32 | C30 | H35 | 135.1° | 126.7° |
O33 | C32 | OXT | HXT | 90.0° | 0.0° |
H23 | C20 | C21 | H25 | 174.3° | 60.6° |
H23 | C20 | N19 | H2 | 40.4° | 57.4° |
H24 | C20 | C21 | H25 | 54.6° | 178.5° |
H24 | C20 | N19 | H2 | 79.3° | 63.4° |
H25 | C21 | C23 | H26 | 161.8° | 39.3° |
H25 | C21 | C23 | H27 | 39.1° | 162.9° |
H26 | C23 | C24 | H28 | 40.9° | 79.1° |
H27 | C23 | C24 | H28 | 81.8° | 44.6° |
H28 | C24 | C26 | H29 | 141.8° | 140.1° |
H28 | C24 | C26 | H30 | 0.7° | 4.4° |
H28 | C24 | C27 | H31 | 1.8° | 1.8° |
H29 | C26 | C27 | H31 | 143.0° | 141.4° |
H30 | C26 | C27 | H31 | 1.9° | 3.2° |
H33 | C29 | C30 | H35 | 43.4° | 57.2° |
H34 | C29 | C30 | H35 | 76.6° | 64.3° |
H35 | C30 | C32 | OXT | 8.1° | 53.4° |
H35 | C30 | N19 | H2 | 87.0° | 59.0° |