KGB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.41Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
O2 | C3 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | N1 | sing | 1.47Å | 1.49Å | |
C7 | N1 | sing | 1.47Å | 1.47Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
N1 | C6 | sing | 1.47Å | 1.46Å | |
O3 | C4 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.50Å | |
C5 | O4 | sing | 1.43Å | 1.43Å | |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
O2 | H6 | sing | 0.97Å | 0.95Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C8 | C7 | sing | 1.53Å | 51.96Å | |
O5 | C8 | sing | 1.43Å | 0.00Å | |
C9 | O5 | sing | 1.43Å | 0.00Å | |
C10 | C11 | sing | 1.38Å | 0.00Å | Aromatic |
C11 | C12 | doub | 1.38Å | 0.00Å | Aromatic |
C12 | C13 | sing | 1.38Å | 0.00Å | Aromatic |
C13 | C14 | doub | 1.38Å | 0.00Å | Aromatic |
C14 | C15 | sing | 1.38Å | 0.00Å | Aromatic |
C15 | C10 | doub | 1.38Å | 0.00Å | Aromatic |
C9 | C10 | sing | 1.51Å | 0.00Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
O3 | H8 | sing | 0.97Å | 0.95Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
O4 | H10 | sing | 0.97Å | 0.95Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 0.00Å | |
C8 | H16 | sing | 1.09Å | 0.00Å | |
C9 | H17 | sing | 1.09Å | 0.00Å | |
C9 | H18 | sing | 1.09Å | 0.00Å | |
C11 | H19 | sing | 1.08Å | 0.00Å | |
C12 | H20 | sing | 1.08Å | 0.00Å | |
C13 | H21 | sing | 1.08Å | 0.00Å | |
C14 | H22 | sing | 1.08Å | 0.00Å | |
C15 | H23 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 110.4° | 109.5° |
C1 | O1 | H1 | 109.5° | 114.0° |
O1 | C1 | H2 | 109.2° | 109.5° |
O1 | C1 | H3 | 109.2° | 109.4° |
C1 | C2 | C3 | 111.1° | 109.4° |
C1 | C2 | N1 | 113.2° | 109.5° |
C2 | C1 | H2 | 109.3° | 109.5° |
C1 | C2 | H4 | 106.9° | 109.5° |
C2 | C1 | H3 | 109.2° | 109.5° |
O2 | C3 | C2 | 107.6° | 109.5° |
O2 | C3 | C4 | 114.3° | 109.5° |
O2 | C3 | H5 | 108.8° | 109.6° |
C3 | O2 | H6 | 109.5° | 114.0° |
C3 | C2 | N1 | 111.2° | 109.6° |
C2 | C3 | C4 | 110.9° | 109.2° |
C3 | C2 | H4 | 106.8° | 109.4° |
C2 | C3 | H5 | 107.6° | 109.5° |
C2 | N1 | C7 | 115.3° | 111.0° |
C2 | N1 | C6 | 113.7° | 111.2° |
N1 | C2 | H4 | 107.3° | 109.5° |
C7 | N1 | C6 | 107.0° | 110.9° |
N1 | C7 | C8 | 18.2° | 109.4° |
N1 | C7 | H13 | 124.8° | 109.5° |
N1 | C7 | H14 | 124.8° | 109.5° |
C3 | C4 | O3 | 111.8° | 109.5° |
C3 | C4 | C5 | 109.9° | 109.2° |
C4 | C3 | H5 | 107.6° | 109.5° |
C3 | C4 | H7 | 108.0° | 109.5° |
N1 | C6 | C5 | 113.6° | 109.5° |
N1 | C6 | H11 | 108.5° | 109.5° |
N1 | C6 | H12 | 108.4° | 109.5° |
O3 | C4 | C5 | 109.8° | 109.5° |
O3 | C4 | H7 | 109.3° | 109.6° |
C4 | O3 | H8 | 109.5° | 114.0° |
C4 | C5 | C6 | 112.2° | 109.3° |
C4 | C5 | O4 | 114.9° | 109.5° |
C5 | C4 | H7 | 108.0° | 109.5° |
C4 | C5 | H9 | 106.9° | 109.5° |
C6 | C5 | O4 | 107.1° | 109.5° |
C6 | C5 | H9 | 107.3° | 109.5° |
C5 | C6 | H11 | 108.4° | 109.5° |
C5 | C6 | H12 | 108.4° | 109.4° |
O4 | C5 | H9 | 108.1° | 109.5° |
C5 | O4 | H10 | 109.5° | 114.0° |
H2 | C1 | H3 | 109.5° | 109.5° |
C7 | C8 | O5 | 90.0° | 109.5° |
C8 | C7 | H13 | 124.8° | 109.5° |
C8 | C7 | H14 | 124.8° | 109.5° |
C7 | C8 | H15 | 90.0° | 109.5° |
C7 | C8 | H16 | 90.0° | 109.5° |
C8 | O5 | C9 | 90.0° | 114.0° |
O5 | C8 | H15 | 90.0° | 109.4° |
O5 | C8 | H16 | 90.0° | 109.4° |
O5 | C9 | C10 | 90.0° | 109.5° |
O5 | C9 | H17 | 90.0° | 109.5° |
O5 | C9 | H18 | 90.0° | 109.5° |
C10 | C11 | C12 | 90.0° | 120.0° |
C11 | C10 | C15 | 90.0° | 120.0° |
C11 | C10 | C9 | 90.0° | 120.0° |
C10 | C11 | H19 | 90.0° | 120.0° |
C11 | C12 | C13 | 90.0° | 120.0° |
C12 | C11 | H19 | 90.0° | 120.0° |
C11 | C12 | H20 | 90.0° | 120.0° |
C12 | C13 | C14 | 90.0° | 120.0° |
C13 | C12 | H20 | 90.0° | 120.0° |
C12 | C13 | H21 | 90.0° | 120.0° |
C13 | C14 | C15 | 90.0° | 120.0° |
C14 | C13 | H21 | 90.0° | 120.0° |
C13 | C14 | H22 | 90.0° | 120.0° |
C14 | C15 | C10 | 90.0° | 120.0° |
C15 | C14 | H22 | 90.0° | 120.0° |
C14 | C15 | H23 | 90.0° | 119.9° |
C15 | C10 | C9 | 90.0° | 120.0° |
C10 | C15 | H23 | 90.0° | 120.0° |
C10 | C9 | H17 | 90.0° | 109.5° |
C10 | C9 | H18 | 90.0° | 109.5° |
H11 | C6 | H12 | 109.5° | 109.5° |
H13 | C7 | H14 | 109.5° | 109.5° |
H15 | C8 | H16 | 90.0° | 109.4° |
H17 | C9 | H18 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H2 | 120.1° | 120.0° |
O1 | C1 | C2 | H3 | 120.2° | 120.0° |
O1 | C1 | C2 | C3 | 69.1° | 57.3° |
O1 | C1 | C2 | N1 | 56.8° | 177.4° |
O1 | C1 | H2 | H3 | 119.6° | 119.9° |
O1 | C1 | C2 | H4 | 174.7° | 62.6° |
C1 | C2 | C3 | O2 | 57.6° | 179.2° |
C1 | C2 | C3 | N1 | 127.0° | 120.1° |
C1 | C2 | C3 | H4 | 116.3° | 120.0° |
C1 | C2 | N1 | H4 | 117.7° | 120.0° |
C1 | C2 | N1 | C7 | 5.3° | 65.8° |
C1 | C2 | C3 | C4 | 176.9° | 60.9° |
C1 | C2 | N1 | C6 | 118.7° | 58.2° |
C2 | C1 | O1 | H1 | 180.0° | 180.0° |
C2 | C1 | H2 | H3 | 119.6° | 120.0° |
C1 | C2 | C3 | H5 | 59.5° | 59.1° |
O2 | C3 | C2 | C4 | 125.6° | 119.9° |
O2 | C3 | C2 | H5 | 117.0° | 120.1° |
O2 | C3 | C2 | N1 | 175.4° | 60.7° |
O2 | C3 | C4 | H5 | 120.9° | 120.2° |
O2 | C3 | C4 | O3 | 58.8° | 57.7° |
O2 | C3 | C4 | C5 | 179.0° | 62.2° |
O2 | C3 | C2 | H4 | 58.7° | 59.3° |
O2 | C3 | C4 | H7 | 61.4° | 177.9° |
C3 | C2 | N1 | H4 | 116.4° | 120.0° |
C3 | C2 | N1 | C7 | 131.2° | 174.2° |
C2 | C3 | C4 | H5 | 117.4° | 120.0° |
C3 | C2 | N1 | C6 | 7.2° | 61.8° |
C2 | C3 | C4 | O3 | 62.9° | 177.5° |
C2 | C3 | C4 | C5 | 59.3° | 57.6° |
C3 | C2 | C1 | H2 | 170.8° | 62.7° |
C2 | C3 | O2 | H6 | 180.0° | 180.0° |
C2 | C3 | C4 | H7 | 176.8° | 62.3° |
C3 | C2 | C1 | H3 | 51.1° | 177.3° |
C2 | N1 | C7 | C6 | 127.5° | 124.2° |
N1 | C2 | C3 | C4 | 49.8° | 59.2° |
C2 | N1 | C6 | C5 | 56.7° | 61.8° |
N1 | C2 | C1 | H2 | 63.3° | 57.3° |
N1 | C2 | C3 | H5 | 67.5° | 179.2° |
C2 | N1 | C7 | C8 | 70.4° | 75.7° |
N1 | C2 | C1 | H3 | 177.0° | 62.7° |
C2 | N1 | C6 | H11 | 64.0° | 178.2° |
C2 | N1 | C6 | H12 | 177.2° | 58.2° |
C2 | N1 | C7 | H13 | 166.7° | 164.3° |
C2 | N1 | C7 | H14 | 26.0° | 44.3° |
C7 | N1 | C6 | C5 | 174.9° | 174.2° |
C7 | N1 | C2 | H4 | 112.4° | 54.2° |
N1 | C7 | C8 | H13 | 96.4° | 120.0° |
N1 | C7 | C8 | H14 | 96.4° | 120.1° |
N1 | C7 | C8 | O5 | 90.0° | 64.1° |
C7 | N1 | C6 | H11 | 64.5° | 54.2° |
C7 | N1 | C6 | H12 | 54.3° | 65.8° |
N1 | C7 | H13 | H14 | 168.9° | 120.1° |
N1 | C7 | C8 | H15 | 90.0° | 175.9° |
N1 | C7 | C8 | H16 | 90.0° | 55.9° |
C3 | C4 | O3 | C5 | 122.2° | 119.7° |
C3 | C4 | O3 | H7 | 119.5° | 120.2° |
C3 | C4 | C5 | H7 | 117.6° | 119.9° |
C3 | C4 | C5 | C6 | 11.5° | 57.7° |
C3 | C4 | C5 | O4 | 134.1° | 62.3° |
C4 | C3 | C2 | H4 | 66.9° | 179.2° |
C4 | C3 | O2 | H6 | 56.5° | 60.3° |
C3 | C4 | O3 | H8 | 180.0° | 180.0° |
C3 | C4 | C5 | H9 | 105.9° | 177.6° |
N1 | C6 | C5 | C4 | 45.6° | 59.2° |
N1 | C6 | C5 | H11 | 120.6° | 120.0° |
N1 | C6 | C5 | H12 | 120.6° | 120.0° |
N1 | C6 | C5 | O4 | 81.3° | 60.8° |
C6 | N1 | C2 | H4 | 123.6° | 178.3° |
C6 | N1 | C7 | C8 | 162.2° | 160.1° |
N1 | C6 | C5 | H9 | 162.8° | 179.2° |
N1 | C6 | H11 | H12 | 118.1° | 120.0° |
C6 | N1 | C7 | H13 | 65.8° | 40.2° |
C6 | N1 | C7 | H14 | 101.5° | 79.9° |
O3 | C4 | C5 | H7 | 119.1° | 120.2° |
O3 | C4 | C5 | C6 | 111.9° | 177.6° |
O3 | C4 | C5 | O4 | 10.8° | 57.6° |
O3 | C4 | C3 | H5 | 179.7° | 62.5° |
O3 | C4 | C5 | H9 | 130.7° | 62.4° |
C4 | C5 | C6 | O4 | 126.9° | 119.9° |
C4 | C5 | C6 | H9 | 117.2° | 120.0° |
C4 | C5 | O4 | H9 | 119.3° | 120.1° |
C5 | C4 | C3 | H5 | 58.1° | 177.6° |
C5 | C4 | O3 | H8 | 57.8° | 60.3° |
C4 | C5 | O4 | H10 | 180.0° | 179.9° |
C4 | C5 | C6 | H11 | 75.0° | 179.2° |
C4 | C5 | C6 | H12 | 166.2° | 60.8° |
C6 | C5 | O4 | H9 | 115.3° | 120.1° |
C6 | C5 | C4 | H7 | 129.1° | 62.3° |
C6 | C5 | O4 | H10 | 54.7° | 60.1° |
C5 | C6 | H11 | H12 | 118.1° | 120.0° |
O4 | C5 | C4 | H7 | 108.3° | 177.8° |
O4 | C5 | C6 | H11 | 158.1° | 59.2° |
O4 | C5 | C6 | H12 | 39.3° | 179.3° |
H1 | O1 | C1 | H2 | 59.9° | 60.0° |
H1 | O1 | C1 | H3 | 59.8° | 60.0° |
H2 | C1 | C2 | H4 | 54.6° | 177.3° |
H4 | C2 | C3 | H5 | 175.7° | 60.8° |
H4 | C2 | C1 | H3 | 65.1° | 57.3° |
H5 | C3 | O2 | H6 | 63.7° | 59.9° |
H5 | C3 | C4 | H7 | 59.5° | 57.7° |
H7 | C4 | O3 | H8 | 60.5° | 59.8° |
H7 | C4 | C5 | H9 | 11.7° | 57.7° |
C7 | C8 | O5 | H15 | 90.0° | 120.1° |
C7 | C8 | O5 | H16 | 90.0° | 120.0° |
C7 | C8 | O5 | C9 | 90.0° | 180.0° |
C8 | C7 | H13 | H14 | 168.9° | 120.0° |
C7 | C8 | H15 | H16 | 90.0° | 120.0° |
C8 | O5 | C9 | C10 | 90.0° | 180.0° |
O5 | C8 | C7 | H13 | 90.0° | 55.9° |
O5 | C8 | C7 | H14 | 90.0° | 175.8° |
O5 | C8 | H15 | H16 | 90.0° | 119.9° |
C8 | O5 | C9 | H17 | 90.0° | 60.0° |
C8 | O5 | C9 | H18 | 90.0° | 60.0° |
O5 | C9 | C10 | C11 | 90.0° | 90.0° |
O5 | C9 | C10 | C15 | 90.0° | 90.2° |
O5 | C9 | C10 | H17 | 90.0° | 120.0° |
O5 | C9 | C10 | H18 | 90.0° | 120.0° |
C9 | O5 | C8 | H15 | 90.0° | 59.9° |
C9 | O5 | C8 | H16 | 90.0° | 60.0° |
O5 | C9 | H17 | H18 | 90.0° | 120.0° |
C10 | C11 | C12 | H19 | 90.0° | 179.9° |
C10 | C11 | C12 | C13 | 90.0° | 0.0° |
C11 | C10 | C15 | C14 | 90.0° | 0.4° |
C11 | C10 | C15 | C9 | 90.0° | 179.8° |
C11 | C10 | C9 | H17 | 90.0° | 30.0° |
C11 | C10 | C9 | H18 | 90.0° | 150.0° |
C10 | C11 | C12 | H20 | 90.0° | 180.0° |
C11 | C10 | C15 | H23 | 90.0° | 180.0° |
C11 | C12 | C13 | H20 | 90.0° | 180.0° |
C11 | C12 | C13 | C14 | 90.0° | 0.0° |
C12 | C11 | C10 | C15 | 90.0° | 0.2° |
C12 | C11 | C10 | C9 | 90.0° | 180.0° |
C11 | C12 | C13 | H21 | 90.0° | 179.9° |
C12 | C13 | C14 | H21 | 90.0° | 179.9° |
C12 | C13 | C14 | C15 | 90.0° | 0.2° |
C13 | C12 | C11 | H19 | 90.0° | 179.9° |
C12 | C13 | C14 | H22 | 90.0° | 180.0° |
C13 | C14 | C15 | H22 | 90.0° | 179.8° |
C13 | C14 | C15 | C10 | 90.0° | 0.4° |
C14 | C13 | C12 | H20 | 90.0° | 180.0° |
C13 | C14 | C15 | H23 | 90.0° | 180.0° |
C14 | C15 | C10 | H23 | 90.0° | 179.6° |
C14 | C15 | C10 | C9 | 90.0° | 179.8° |
C15 | C14 | C13 | H21 | 90.0° | 179.8° |
C15 | C10 | C9 | H17 | 90.0° | 149.8° |
C15 | C10 | C9 | H18 | 90.0° | 29.7° |
C15 | C10 | C11 | H19 | 90.0° | 179.7° |
C10 | C15 | C14 | H22 | 90.0° | 179.7° |
C10 | C9 | H17 | H18 | 90.0° | 120.0° |
C9 | C10 | C11 | H19 | 90.0° | 0.1° |
C9 | C10 | C15 | H23 | 90.0° | 0.2° |
H9 | C5 | O4 | H10 | 60.7° | 60.0° |
H9 | C5 | C6 | H11 | 42.1° | 60.8° |
H9 | C5 | C6 | H12 | 76.6° | 59.2° |
H13 | C7 | C8 | H15 | 90.0° | 64.2° |
H13 | C7 | C8 | H16 | 90.0° | 175.9° |
H14 | C7 | C8 | H15 | 90.0° | 55.8° |
H14 | C7 | C8 | H16 | 90.0° | 64.2° |
H19 | C11 | C12 | H20 | 90.0° | 0.1° |
H20 | C12 | C13 | H21 | 90.0° | 0.1° |
H21 | C13 | C14 | H22 | 90.0° | 0.0° |
H22 | C14 | C15 | H23 | 90.0° | 0.1° |