1QX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C10 | sing | 1.53Å | 1.54Å | |
C10 | C9 | sing | 1.53Å | 1.53Å | |
C9 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.41Å | |
O2 | P1 | doub | 1.48Å | 1.47Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
N3 | N2 | doub | 1.12Å | 1.17Å | |
O1 | P1 | sing | 1.61Å | 1.63Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
P1 | C1H | sing | 1.82Å | 1.79Å | |
N2 | N1 | doub | 1.12Å | 1.19Å | |
C1H | C2H | sing | 1.53Å | 1.51Å | |
N1 | C3H | sing | 1.47Å | 1.47Å | |
C2H | C3H | sing | 1.53Å | 1.53Å | |
C12 | H1 | sing | 1.09Å | 1.10Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C10 | H6 | sing | 1.09Å | 1.10Å | |
C10 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C6 | H14 | sing | 1.09Å | 1.10Å | |
C6 | H15 | sing | 1.09Å | 1.10Å | |
C5 | H16 | sing | 1.09Å | 1.10Å | |
C5 | H17 | sing | 1.09Å | 1.10Å | |
C4 | H18 | sing | 1.09Å | 1.10Å | |
C4 | H19 | sing | 1.09Å | 1.10Å | |
C3 | H20 | sing | 1.09Å | 1.10Å | |
C3 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C2 | H23 | sing | 1.09Å | 1.10Å | |
C1 | H24 | sing | 1.09Å | 1.10Å | |
C1 | H25 | sing | 1.09Å | 1.10Å | |
C1H | H27 | sing | 1.09Å | 1.10Å | |
C1H | H28 | sing | 1.09Å | 1.10Å | |
C2H | H29 | sing | 1.09Å | 1.10Å | |
C2H | H30 | sing | 1.09Å | 1.10Å | |
C3H | H31 | sing | 1.09Å | 1.10Å | |
C3H | H32 | sing | 1.09Å | 1.10Å | |
P1 | O3 | sing | 1.61Å | 32.19Å | |
O3 | H26 | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 112.0° | 109.5° |
C11 | C12 | H1 | 109.5° | 109.5° |
C11 | C12 | H2 | 109.5° | 109.5° |
C11 | C12 | H3 | 109.5° | 109.4° |
C12 | C11 | H4 | 108.8° | 109.4° |
C12 | C11 | H5 | 108.8° | 109.4° |
C11 | C10 | C9 | 109.5° | 109.4° |
C10 | C11 | H4 | 108.8° | 109.5° |
C10 | C11 | H5 | 108.8° | 109.5° |
C11 | C10 | H6 | 109.4° | 109.5° |
C11 | C10 | H7 | 109.4° | 109.5° |
C10 | C9 | C8 | 109.1° | 109.5° |
C9 | C10 | H6 | 109.5° | 109.5° |
C9 | C10 | H7 | 109.5° | 109.4° |
C10 | C9 | H8 | 109.6° | 109.5° |
C10 | C9 | H9 | 109.6° | 109.5° |
C9 | C8 | C7 | 109.9° | 109.5° |
C8 | C9 | H8 | 109.6° | 109.5° |
C8 | C9 | H9 | 109.6° | 109.4° |
C9 | C8 | H10 | 109.4° | 109.5° |
C9 | C8 | H11 | 109.4° | 109.4° |
C8 | C7 | C6 | 107.0° | 109.5° |
C7 | C8 | H10 | 109.4° | 109.5° |
C7 | C8 | H11 | 109.4° | 109.5° |
C8 | C7 | H12 | 110.1° | 109.5° |
C8 | C7 | H13 | 110.1° | 109.5° |
C7 | C6 | C5 | 110.3° | 109.5° |
C6 | C7 | H12 | 110.1° | 109.4° |
C6 | C7 | H13 | 110.1° | 109.5° |
C7 | C6 | H14 | 109.3° | 109.5° |
C7 | C6 | H15 | 109.3° | 109.5° |
C2 | C1 | O1 | 105.4° | 109.5° |
C1 | C2 | C3 | 109.9° | 109.5° |
C1 | C2 | H22 | 109.4° | 109.5° |
C1 | C2 | H23 | 109.4° | 109.4° |
C2 | C1 | H24 | 110.5° | 109.4° |
C2 | C1 | H25 | 110.5° | 109.4° |
C1 | O1 | P1 | 115.1° | 123.0° |
O1 | C1 | H24 | 110.4° | 109.5° |
O1 | C1 | H25 | 110.5° | 109.5° |
O2 | P1 | O1 | 114.1° | 109.5° |
O2 | P1 | C1H | 107.5° | 109.5° |
O2 | P1 | O3 | 16.1° | 109.5° |
C2 | C3 | C4 | 109.4° | 109.4° |
C2 | C3 | H20 | 109.5° | 109.5° |
C2 | C3 | H21 | 109.5° | 109.5° |
C3 | C2 | H22 | 109.4° | 109.5° |
C3 | C2 | H23 | 109.4° | 109.5° |
C6 | C5 | C4 | 107.9° | 109.5° |
C5 | C6 | H14 | 109.2° | 109.5° |
C5 | C6 | H15 | 109.2° | 109.5° |
C6 | C5 | H16 | 109.9° | 109.5° |
C6 | C5 | H17 | 109.9° | 109.5° |
C5 | C4 | C3 | 109.5° | 109.5° |
C4 | C5 | H16 | 109.8° | 109.5° |
C4 | C5 | H17 | 109.9° | 109.4° |
C5 | C4 | H18 | 109.5° | 109.5° |
C5 | C4 | H19 | 109.5° | 109.4° |
N3 | N2 | N1 | 171.4° | 179.9° |
O1 | P1 | C1H | 111.4° | 109.4° |
O1 | P1 | O3 | 98.0° | 109.5° |
C3 | C4 | H18 | 109.5° | 109.5° |
C3 | C4 | H19 | 109.5° | 109.4° |
C4 | C3 | H20 | 109.5° | 109.5° |
C4 | C3 | H21 | 109.5° | 109.5° |
P1 | C1H | C2H | 111.7° | 109.4° |
P1 | C1H | H27 | 108.9° | 109.5° |
P1 | C1H | H28 | 108.9° | 109.5° |
C1H | P1 | O3 | 115.2° | 109.5° |
N2 | N1 | C3H | 116.5° | 119.9° |
C1H | C2H | C3H | 108.0° | 109.4° |
C2H | C1H | H27 | 108.9° | 109.5° |
C2H | C1H | H28 | 108.9° | 109.5° |
C1H | C2H | H29 | 109.8° | 109.5° |
C1H | C2H | H30 | 109.8° | 109.5° |
N1 | C3H | C2H | 109.8° | 109.5° |
N1 | C3H | H31 | 109.4° | 109.5° |
N1 | C3H | H32 | 109.4° | 109.4° |
C3H | C2H | H29 | 109.8° | 109.5° |
C3H | C2H | H30 | 109.8° | 109.5° |
C2H | C3H | H31 | 109.4° | 109.5° |
C2H | C3H | H32 | 109.4° | 109.5° |
H1 | C12 | H2 | 109.5° | 109.5° |
H1 | C12 | H3 | 109.4° | 109.4° |
H2 | C12 | H3 | 109.5° | 109.4° |
H4 | C11 | H5 | 109.5° | 109.5° |
H6 | C10 | H7 | 109.5° | 109.5° |
H8 | C9 | H9 | 109.4° | 109.5° |
H10 | C8 | H11 | 109.5° | 109.5° |
H12 | C7 | H13 | 109.5° | 109.5° |
H14 | C6 | H15 | 109.5° | 109.5° |
H16 | C5 | H17 | 109.5° | 109.5° |
H18 | C4 | H19 | 109.5° | 109.5° |
H20 | C3 | H21 | 109.4° | 109.5° |
H22 | C2 | H23 | 109.4° | 109.5° |
H24 | C1 | H25 | 109.5° | 109.5° |
H27 | C1H | H28 | 109.5° | 109.5° |
H29 | C2H | H30 | 109.5° | 109.5° |
H31 | C3H | H32 | 109.5° | 109.5° |
P1 | O3 | H26 | 90.0° | 114.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H4 | 120.4° | 120.0° |
C12 | C11 | C10 | H5 | 120.4° | 120.0° |
C12 | C11 | C10 | C9 | 146.5° | 180.0° |
C11 | C12 | H1 | H2 | 120.0° | 120.1° |
C11 | C12 | H1 | H3 | 120.0° | 120.0° |
C11 | C12 | H2 | H3 | 120.0° | 119.9° |
C12 | C11 | H4 | H5 | 118.8° | 119.9° |
C12 | C11 | C10 | H6 | 93.5° | 60.0° |
C12 | C11 | C10 | H7 | 26.5° | 60.0° |
C11 | C10 | C9 | H6 | 120.0° | 120.0° |
C11 | C10 | C9 | H7 | 120.0° | 120.0° |
C11 | C10 | C9 | C8 | 139.2° | 180.0° |
C10 | C11 | C12 | H1 | 180.0° | 180.0° |
C10 | C11 | C12 | H2 | 60.0° | 59.9° |
C10 | C11 | C12 | H3 | 60.0° | 60.0° |
C10 | C11 | H4 | H5 | 118.8° | 120.1° |
C11 | C10 | H6 | H7 | 119.9° | 120.1° |
C11 | C10 | C9 | H8 | 19.2° | 60.0° |
C11 | C10 | C9 | H9 | 100.9° | 60.0° |
C10 | C9 | C8 | H8 | 119.9° | 120.0° |
C10 | C9 | C8 | H9 | 120.0° | 120.0° |
C10 | C9 | C8 | C7 | 141.6° | 180.0° |
C9 | C10 | C11 | H4 | 26.1° | 60.0° |
C9 | C10 | C11 | H5 | 93.1° | 60.0° |
C9 | C10 | H6 | H7 | 120.0° | 120.0° |
C10 | C9 | H8 | H9 | 120.2° | 120.0° |
C10 | C9 | C8 | H10 | 98.3° | 60.0° |
C10 | C9 | C8 | H11 | 21.6° | 60.0° |
C9 | C8 | C7 | H10 | 120.1° | 120.0° |
C9 | C8 | C7 | H11 | 120.1° | 120.0° |
C9 | C8 | C7 | C6 | 177.5° | 180.0° |
C8 | C9 | C10 | H6 | 100.8° | 60.0° |
C8 | C9 | C10 | H7 | 19.2° | 60.0° |
C8 | C9 | H8 | H9 | 120.2° | 119.9° |
C9 | C8 | H10 | H11 | 119.8° | 120.0° |
C9 | C8 | C7 | H12 | 62.9° | 60.0° |
C9 | C8 | C7 | H13 | 57.9° | 60.0° |
C8 | C7 | C6 | H12 | 119.6° | 120.0° |
C8 | C7 | C6 | H13 | 119.6° | 120.0° |
C8 | C7 | C6 | C5 | 173.8° | 180.0° |
C7 | C8 | C9 | H8 | 21.7° | 60.0° |
C7 | C8 | C9 | H9 | 98.4° | 60.0° |
C7 | C8 | H10 | H11 | 119.8° | 120.0° |
C8 | C7 | H12 | H13 | 121.1° | 120.1° |
C8 | C7 | C6 | H14 | 66.1° | 60.0° |
C8 | C7 | C6 | H15 | 53.7° | 60.0° |
C7 | C6 | C5 | H14 | 120.1° | 120.0° |
C7 | C6 | C5 | H15 | 120.1° | 120.0° |
C7 | C6 | C5 | C4 | 163.5° | 180.0° |
C6 | C7 | C8 | H10 | 57.4° | 60.0° |
C6 | C7 | C8 | H11 | 62.5° | 60.0° |
C6 | C7 | H12 | H13 | 121.1° | 120.0° |
C7 | C6 | H14 | H15 | 119.6° | 120.0° |
C7 | C6 | C5 | H16 | 76.8° | 60.0° |
C7 | C6 | C5 | H17 | 43.8° | 60.0° |
C2 | C1 | O1 | H24 | 119.4° | 120.0° |
C2 | C1 | O1 | H25 | 119.4° | 120.0° |
C1 | C2 | C3 | H22 | 120.1° | 120.0° |
C1 | C2 | C3 | H23 | 120.1° | 120.0° |
C2 | C1 | O1 | P1 | 175.2° | 180.0° |
C1 | C2 | C3 | C4 | 174.4° | 180.0° |
C1 | C2 | C3 | H20 | 65.6° | 60.0° |
C1 | C2 | C3 | H21 | 54.4° | 60.0° |
C1 | C2 | H22 | H23 | 119.8° | 119.9° |
C2 | C1 | H24 | H25 | 121.9° | 119.9° |
C1 | O1 | P1 | O2 | 37.3° | 55.0° |
O1 | C1 | C2 | C3 | 66.6° | 180.0° |
C1 | O1 | P1 | C1H | 84.7° | 175.0° |
O1 | C1 | C2 | H22 | 173.4° | 60.0° |
O1 | C1 | C2 | H23 | 53.5° | 60.0° |
O1 | C1 | H24 | H25 | 121.8° | 120.1° |
C1 | O1 | P1 | O3 | 36.4° | 65.0° |
O2 | P1 | O1 | C1H | 122.0° | 120.0° |
O2 | P1 | O1 | O3 | 0.9° | 120.0° |
O2 | P1 | C1H | O3 | 15.2° | 120.1° |
O2 | P1 | C1H | C2H | 149.6° | 55.0° |
O2 | P1 | C1H | H27 | 90.1° | 175.0° |
O2 | P1 | C1H | H28 | 29.3° | 65.0° |
O2 | P1 | O3 | H26 | 90.0° | 180.0° |
C2 | C3 | C4 | C5 | 84.6° | 180.0° |
C2 | C3 | C4 | H20 | 120.0° | 120.1° |
C2 | C3 | C4 | H21 | 120.0° | 120.0° |
C2 | C3 | C4 | H18 | 155.4° | 60.0° |
C2 | C3 | C4 | H19 | 35.4° | 60.1° |
C2 | C3 | H20 | H21 | 120.0° | 120.0° |
C3 | C2 | H22 | H23 | 119.8° | 120.0° |
C3 | C2 | C1 | H24 | 174.1° | 60.0° |
C3 | C2 | C1 | H25 | 52.8° | 60.0° |
C6 | C5 | C4 | H16 | 119.7° | 120.0° |
C6 | C5 | C4 | H17 | 119.7° | 120.0° |
C6 | C5 | C4 | C3 | 167.8° | 180.0° |
C5 | C6 | C7 | H12 | 54.2° | 60.0° |
C5 | C6 | C7 | H13 | 66.6° | 60.0° |
C5 | C6 | H14 | H15 | 119.6° | 120.0° |
C6 | C5 | H16 | H17 | 120.7° | 120.0° |
C6 | C5 | C4 | H18 | 47.8° | 60.0° |
C6 | C5 | C4 | H19 | 72.2° | 60.0° |
C5 | C4 | C3 | H18 | 120.0° | 120.0° |
C5 | C4 | C3 | H19 | 120.0° | 119.9° |
C4 | C5 | C6 | H14 | 43.4° | 60.0° |
C4 | C5 | C6 | H15 | 76.4° | 60.0° |
C4 | C5 | H16 | H17 | 120.7° | 120.0° |
C5 | C4 | H18 | H19 | 120.0° | 119.9° |
C5 | C4 | C3 | H20 | 155.4° | 59.9° |
C5 | C4 | C3 | H21 | 35.4° | 60.0° |
N3 | N2 | N1 | C3H | 163.7° | 167.4° |
O1 | P1 | C1H | O3 | 110.5° | 120.0° |
O1 | P1 | C1H | C2H | 23.8° | 175.0° |
P1 | O1 | C1 | H24 | 65.4° | 60.1° |
P1 | O1 | C1 | H25 | 55.9° | 60.0° |
O1 | P1 | C1H | H27 | 144.2° | 65.0° |
O1 | P1 | C1H | H28 | 96.5° | 55.0° |
O1 | P1 | O3 | H26 | 90.0° | 60.0° |
C3 | C4 | C5 | H16 | 72.5° | 60.0° |
C3 | C4 | C5 | H17 | 48.1° | 60.0° |
C3 | C4 | H18 | H19 | 120.0° | 120.0° |
C4 | C3 | H20 | H21 | 120.0° | 120.0° |
C4 | C3 | C2 | H22 | 54.3° | 60.0° |
C4 | C3 | C2 | H23 | 65.5° | 60.1° |
P1 | C1H | C2H | H27 | 120.3° | 120.0° |
P1 | C1H | C2H | H28 | 120.3° | 120.0° |
P1 | C1H | C2H | C3H | 179.9° | 180.0° |
P1 | C1H | H27 | H28 | 119.0° | 120.0° |
P1 | C1H | C2H | H29 | 60.3° | 60.1° |
P1 | C1H | C2H | H30 | 60.1° | 60.0° |
C1H | P1 | O3 | H26 | 90.0° | 59.9° |
N2 | N1 | C3H | C2H | 62.2° | 120.0° |
N2 | N1 | C3H | H31 | 177.7° | 0.1° |
N2 | N1 | C3H | H32 | 57.9° | 120.1° |
C1H | C2H | C3H | N1 | 74.2° | 180.0° |
C1H | C2H | C3H | H29 | 119.8° | 120.0° |
C1H | C2H | C3H | H30 | 119.8° | 120.0° |
C2H | C1H | H27 | H28 | 119.0° | 120.0° |
C1H | C2H | H29 | H30 | 120.7° | 120.0° |
C1H | C2H | C3H | H31 | 45.8° | 60.0° |
C1H | C2H | C3H | H32 | 165.7° | 60.0° |
C2H | C1H | P1 | O3 | 134.4° | 65.0° |
N1 | C3H | C2H | H31 | 120.1° | 120.1° |
N1 | C3H | C2H | H32 | 120.1° | 119.9° |
N1 | C3H | C2H | H29 | 45.5° | 60.0° |
N1 | C3H | C2H | H30 | 166.0° | 60.0° |
N1 | C3H | H31 | H32 | 119.8° | 119.9° |
C3H | C2H | C1H | H27 | 59.6° | 60.0° |
C3H | C2H | C1H | H28 | 59.8° | 60.0° |
C3H | C2H | H29 | H30 | 120.7° | 120.0° |
C2H | C3H | H31 | H32 | 119.8° | 120.0° |
H1 | C12 | H2 | H3 | 119.9° | 120.0° |
H1 | C12 | C11 | H4 | 59.6° | 60.0° |
H1 | C12 | C11 | H5 | 59.6° | 59.9° |
H2 | C12 | C11 | H4 | 60.4° | 60.1° |
H2 | C12 | C11 | H5 | 179.7° | 180.0° |
H3 | C12 | C11 | H4 | 179.6° | NaN° |
H3 | C12 | C11 | H5 | 60.4° | 60.0° |
H4 | C11 | C10 | H6 | 146.2° | 180.0° |
H4 | C11 | C10 | H7 | 93.9° | 60.0° |
H5 | C11 | C10 | H6 | 26.9° | 60.0° |
H5 | C11 | C10 | H7 | 146.9° | 180.0° |
H6 | C10 | C9 | H8 | 139.2° | 180.0° |
H6 | C10 | C9 | H9 | 19.1° | 60.0° |
H7 | C10 | C9 | H8 | 100.8° | 60.0° |
H7 | C10 | C9 | H9 | 139.1° | 180.0° |
H8 | C9 | C8 | H10 | 141.7° | 180.0° |
H8 | C9 | C8 | H11 | 98.4° | 60.0° |
H9 | C9 | C8 | H10 | 21.6° | 60.0° |
H9 | C9 | C8 | H11 | 141.5° | 180.0° |
H10 | C8 | C7 | H12 | 177.0° | 179.9° |
H10 | C8 | C7 | H13 | 62.2° | 60.0° |
H11 | C8 | C7 | H12 | 57.1° | 60.0° |
H11 | C8 | C7 | H13 | 177.9° | 180.0° |
H12 | C7 | C6 | H14 | 174.3° | 180.0° |
H12 | C7 | C6 | H15 | 65.9° | 60.0° |
H13 | C7 | C6 | H14 | 53.5° | 60.0° |
H13 | C7 | C6 | H15 | 173.3° | 180.0° |
H14 | C6 | C5 | H16 | 163.1° | 180.0° |
H14 | C6 | C5 | H17 | 76.4° | 60.0° |
H15 | C6 | C5 | H16 | 43.3° | 60.0° |
H15 | C6 | C5 | H17 | 163.9° | 180.0° |
H16 | C5 | C4 | H18 | 167.5° | 179.9° |
H16 | C5 | C4 | H19 | 47.5° | 60.0° |
H17 | C5 | C4 | H18 | 72.0° | 60.0° |
H17 | C5 | C4 | H19 | 168.0° | 180.0° |
H18 | C4 | C3 | H20 | 35.4° | 180.0° |
H18 | C4 | C3 | H21 | 84.6° | 60.0° |
H19 | C4 | C3 | H20 | 84.6° | 60.0° |
H19 | C4 | C3 | H21 | 155.4° | 180.0° |
H20 | C3 | C2 | H22 | 174.3° | 180.0° |
H20 | C3 | C2 | H23 | 54.5° | 60.0° |
H21 | C3 | C2 | H22 | 65.7° | 60.0° |
H21 | C3 | C2 | H23 | 174.5° | 180.0° |
H22 | C2 | C1 | H24 | 54.0° | 180.0° |
H22 | C2 | C1 | H25 | 67.3° | 60.1° |
H23 | C2 | C1 | H24 | 65.8° | 60.0° |
H23 | C2 | C1 | H25 | 172.9° | NaN° |
H27 | C1H | C2H | H29 | 179.3° | 180.0° |
H27 | C1H | C2H | H30 | 60.2° | 60.0° |
H27 | C1H | P1 | O3 | 105.3° | 55.0° |
H28 | C1H | C2H | H29 | 60.0° | 59.9° |
H28 | C1H | C2H | H30 | 179.5° | 180.0° |
H28 | C1H | P1 | O3 | 14.0° | 175.0° |
H29 | C2H | C3H | H31 | 165.6° | 179.9° |
H29 | C2H | C3H | H32 | 74.5° | 59.9° |
H30 | C2H | C3H | H31 | 73.9° | 60.0° |
H30 | C2H | C3H | H32 | 45.9° | 180.0° |