8QB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C10 | doub | 1.22Å | 1.23Å | |
C10 | C6 | sing | 1.47Å | 1.47Å | |
C10 | N3 | sing | 1.35Å | 1.34Å | |
C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C | C3 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
C1 | N | sing | 1.32Å | 1.35Å | Aromatic |
C6 | N2 | sing | 1.39Å | 1.38Å | Aromatic |
N3 | C9 | sing | 1.46Å | 1.47Å | |
C3 | C4 | sing | 1.48Å | 1.48Å | |
C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
N | C2 | doub | 1.32Å | 1.35Å | Aromatic |
N2 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
N2 | C8 | sing | 1.47Å | 1.47Å | |
N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
C2 | N4 | sing | 1.38Å | 1.34Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
N4 | C11 | sing | 1.47Å | 1.47Å | |
C11 | C15 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C14 | O1 | sing | 1.43Å | 1.44Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C13 | O1 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.09Å | 1.10Å | |
C11 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C5 | H16 | sing | 1.08Å | 1.08Å | |
N3 | H17 | sing | 0.97Å | 1.00Å | |
C | H18 | sing | 1.08Å | 1.08Å | |
N4 | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C10 | C6 | 122.4° | 121.8° |
O | C10 | N3 | 122.2° | 121.8° |
C6 | C10 | N3 | 115.3° | 116.4° |
C10 | C6 | C5 | 131.1° | 130.7° |
C10 | C6 | N2 | 120.7° | 120.6° |
C10 | N3 | C9 | 123.4° | 122.0° |
C10 | N3 | H17 | 118.3° | 118.9° |
C1 | C | C3 | 116.4° | 118.5° |
C | C1 | N | 123.3° | 119.3° |
C | C1 | H1 | 118.3° | 120.4° |
C1 | C | H18 | 121.8° | 120.8° |
C | C3 | C4 | 122.1° | 120.5° |
C | C3 | N1 | 122.0° | 119.0° |
C3 | C | H18 | 121.8° | 120.8° |
C6 | C5 | C4 | 107.4° | 106.9° |
C5 | C6 | N2 | 108.1° | 108.6° |
C6 | C5 | H16 | 126.3° | 126.5° |
C5 | C4 | C3 | 129.1° | 126.3° |
C5 | C4 | C7 | 105.1° | 107.3° |
C4 | C5 | H16 | 126.3° | 126.6° |
C1 | N | C2 | 115.5° | 121.0° |
N | C1 | H1 | 118.3° | 120.3° |
C6 | N2 | C7 | 108.7° | 108.8° |
C6 | N2 | C8 | 123.7° | 121.4° |
N3 | C9 | C8 | 112.3° | 112.7° |
N3 | C9 | H5 | 108.7° | 108.8° |
N3 | C9 | H6 | 108.8° | 108.8° |
C9 | N3 | H17 | 118.3° | 119.0° |
C4 | C3 | N1 | 115.9° | 120.5° |
C3 | C4 | C7 | 125.7° | 126.3° |
C3 | N1 | C2 | 116.8° | 120.6° |
C4 | C7 | N2 | 110.6° | 108.4° |
C4 | C7 | H2 | 124.7° | 125.8° |
N | C2 | N1 | 125.8° | 121.7° |
N | C2 | N4 | 117.2° | 119.1° |
C7 | N2 | C8 | 127.5° | 129.9° |
N2 | C7 | H2 | 124.7° | 125.8° |
N2 | C8 | C9 | 110.2° | 109.1° |
N2 | C8 | H3 | 109.3° | 109.5° |
N2 | C8 | H4 | 109.3° | 109.5° |
N1 | C2 | N4 | 116.9° | 119.1° |
C2 | N4 | C11 | 126.9° | 120.0° |
C2 | N4 | H19 | 104.9° | 120.0° |
C9 | C8 | H3 | 109.3° | 109.5° |
C9 | C8 | H4 | 109.3° | 109.6° |
C8 | C9 | H5 | 108.8° | 108.8° |
C8 | C9 | H6 | 108.7° | 108.8° |
N4 | C11 | C15 | 111.2° | 109.5° |
N4 | C11 | C12 | 112.1° | 109.6° |
N4 | C11 | H7 | 108.0° | 109.6° |
C11 | N4 | H19 | 105.0° | 120.0° |
C15 | C11 | C12 | 110.6° | 109.0° |
C11 | C15 | C14 | 109.5° | 109.2° |
C15 | C11 | H7 | 107.3° | 109.5° |
C11 | C15 | H14 | 109.5° | 109.6° |
C11 | C15 | H15 | 109.5° | 109.5° |
C11 | C12 | C13 | 109.1° | 109.1° |
C12 | C11 | H7 | 107.3° | 109.6° |
C11 | C12 | H8 | 109.6° | 109.5° |
C11 | C12 | H9 | 109.6° | 109.5° |
C15 | C14 | O1 | 111.7° | 109.4° |
C15 | C14 | H12 | 108.9° | 109.4° |
C15 | C14 | H13 | 108.9° | 109.5° |
C14 | C15 | H14 | 109.5° | 109.5° |
C14 | C15 | H15 | 109.5° | 109.5° |
C14 | O1 | C13 | 111.2° | 114.1° |
O1 | C14 | H12 | 108.9° | 109.5° |
O1 | C14 | H13 | 108.9° | 109.5° |
C12 | C13 | O1 | 111.4° | 109.4° |
C13 | C12 | H8 | 109.6° | 109.5° |
C13 | C12 | H9 | 109.6° | 109.6° |
C12 | C13 | H10 | 109.0° | 109.4° |
C12 | C13 | H11 | 109.0° | 109.5° |
O1 | C13 | H10 | 109.0° | 109.5° |
O1 | C13 | H11 | 109.0° | 109.5° |
H3 | C8 | H4 | 109.4° | 109.5° |
H5 | C9 | H6 | 109.5° | 108.9° |
H8 | C12 | H9 | 109.5° | 109.6° |
H10 | C13 | H11 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.5° |
H14 | C15 | H15 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C10 | C6 | N3 | 175.8° | 180.0° |
O | C10 | C6 | C5 | 0.1° | 13.8° |
O | C10 | C6 | N2 | 176.3° | 166.4° |
O | C10 | N3 | C9 | 154.1° | 172.7° |
O | C10 | N3 | H17 | 25.9° | 7.3° |
C10 | C6 | C5 | N2 | 176.6° | 179.8° |
C10 | C6 | C5 | C4 | 179.7° | 179.9° |
C6 | C10 | N3 | C9 | 21.7° | 7.3° |
C10 | C6 | N2 | C7 | 179.6° | 180.0° |
C10 | C6 | N2 | C8 | 1.5° | 0.1° |
C10 | C6 | C5 | H16 | 0.3° | 0.1° |
C6 | C10 | N3 | H17 | 158.3° | 172.7° |
N3 | C10 | C6 | C5 | 175.7° | 166.2° |
N3 | C10 | C6 | N2 | 0.5° | 13.6° |
C10 | N3 | C9 | H17 | 180.0° | 180.0° |
C10 | N3 | C9 | C8 | 43.4° | 38.7° |
C10 | N3 | C9 | H5 | 77.0° | 159.5° |
C10 | N3 | C9 | H6 | 163.9° | 82.0° |
C1 | C | C3 | H18 | 180.0° | 179.9° |
C | C1 | N | H1 | 180.0° | 179.7° |
C1 | C | C3 | C4 | 176.2° | 179.7° |
C1 | C | C3 | N1 | 2.6° | 0.5° |
C | C1 | N | C2 | 1.2° | 0.3° |
C | C3 | C4 | C5 | 0.6° | 5.8° |
C3 | C | C1 | N | 3.1° | 0.1° |
C | C3 | C4 | N1 | 178.8° | 179.2° |
C | C3 | C4 | C7 | 178.9° | 174.1° |
C | C3 | N1 | C2 | 0.3° | 0.9° |
C3 | C | C1 | H1 | 176.9° | 179.7° |
C6 | C5 | C4 | H16 | 180.0° | 179.7° |
C6 | C5 | C4 | C3 | 177.9° | 179.8° |
C6 | C5 | C4 | C7 | 2.5° | 0.1° |
C5 | C6 | N2 | C7 | 2.6° | 0.2° |
C5 | C6 | N2 | C8 | 178.5° | 179.7° |
C4 | C5 | C6 | N2 | 3.1° | 0.0° |
C5 | C4 | C3 | C7 | 179.5° | 179.9° |
C5 | C4 | C3 | N1 | 179.5° | 175.0° |
C5 | C4 | C7 | N2 | 1.0° | 0.2° |
C5 | C4 | C7 | H2 | 179.0° | 179.9° |
C1 | N | C2 | N1 | 1.4° | 0.0° |
C1 | N | C2 | N4 | 178.7° | 179.9° |
N | C1 | C | H18 | 176.9° | 180.0° |
C6 | N2 | C7 | C4 | 0.9° | 0.3° |
C6 | N2 | C7 | C8 | 178.9° | 179.9° |
C6 | N2 | C8 | C9 | 22.4° | 30.0° |
C6 | N2 | C7 | H2 | 179.1° | 179.9° |
C6 | N2 | C8 | H3 | 97.7° | 149.9° |
C6 | N2 | C8 | H4 | 142.5° | 90.0° |
N2 | C6 | C5 | H16 | 176.9° | 179.7° |
N3 | C9 | C8 | N2 | 39.7° | 47.4° |
N3 | C9 | C8 | H5 | 120.4° | 120.8° |
N3 | C9 | C8 | H6 | 120.4° | 120.7° |
N3 | C9 | C8 | H3 | 80.5° | 167.3° |
N3 | C9 | C8 | H4 | 159.8° | 72.6° |
N3 | C9 | H5 | H6 | 118.7° | 118.4° |
C3 | C4 | C7 | N2 | 179.4° | 179.7° |
C4 | C3 | N1 | C2 | 178.5° | 179.9° |
C3 | C4 | C7 | H2 | 0.6° | 0.1° |
C3 | C4 | C5 | H16 | 2.1° | 0.1° |
C4 | C3 | C | H18 | 3.8° | 0.2° |
N1 | C3 | C4 | C7 | 0.1° | 5.1° |
C3 | N1 | C2 | N | 1.8° | 0.6° |
C3 | N1 | C2 | N4 | 179.2° | 179.5° |
N1 | C3 | C | H18 | 177.4° | 179.4° |
C4 | C7 | N2 | H2 | 180.0° | 179.8° |
C4 | C7 | N2 | C8 | 179.8° | 179.6° |
C7 | C4 | C5 | H16 | 177.5° | 179.9° |
N | C2 | N1 | N4 | 177.4° | 179.9° |
N | C2 | N4 | C11 | 179.8° | 0.1° |
C2 | N | C1 | H1 | 178.8° | 180.0° |
N | C2 | N4 | H19 | 57.5° | 180.0° |
C7 | N2 | C8 | C9 | 158.9° | 149.9° |
C7 | N2 | C8 | H3 | 81.0° | 30.0° |
C7 | N2 | C8 | H4 | 38.8° | 90.1° |
N2 | C8 | C9 | H3 | 120.1° | 119.9° |
N2 | C8 | C9 | H4 | 120.1° | 120.0° |
C8 | N2 | C7 | H2 | 0.2° | 0.2° |
N2 | C8 | H3 | H4 | 119.7° | 120.1° |
N2 | C8 | C9 | H5 | 80.8° | 168.2° |
N2 | C8 | C9 | H6 | 160.1° | 73.3° |
N1 | C2 | N4 | C11 | 2.6° | 180.0° |
N1 | C2 | N4 | H19 | 124.9° | 0.1° |
C2 | N4 | C11 | H19 | 122.3° | 180.0° |
C2 | N4 | C11 | C15 | 163.4° | 155.0° |
C2 | N4 | C11 | C12 | 72.2° | 85.4° |
C2 | N4 | C11 | H7 | 45.9° | 34.8° |
C9 | C8 | H3 | H4 | 119.6° | 120.2° |
C8 | C9 | H5 | H6 | 118.7° | 118.5° |
C8 | C9 | N3 | H17 | 136.5° | 141.2° |
N4 | C11 | C15 | C12 | 125.3° | 119.9° |
N4 | C11 | C15 | H7 | 117.9° | 120.2° |
N4 | C11 | C12 | H7 | 118.5° | 120.3° |
N4 | C11 | C15 | C14 | 178.7° | 176.8° |
N4 | C11 | C12 | C13 | 178.5° | 176.8° |
N4 | C11 | C12 | H8 | 58.6° | 56.9° |
N4 | C11 | C12 | H9 | 61.5° | 63.2° |
N4 | C11 | C15 | H14 | 61.3° | 63.2° |
N4 | C11 | C15 | H15 | 58.7° | 57.0° |
C15 | C11 | C12 | H7 | 116.8° | 119.8° |
C11 | C15 | C14 | H14 | 120.0° | 120.0° |
C11 | C15 | C14 | H15 | 120.0° | 119.9° |
C11 | C15 | C14 | O1 | 56.5° | 57.6° |
C15 | C11 | C12 | C13 | 53.8° | 57.0° |
C15 | C11 | C12 | H8 | 66.1° | 62.9° |
C15 | C11 | C12 | H9 | 173.8° | 176.9° |
C11 | C15 | C14 | H12 | 63.9° | 62.4° |
C11 | C15 | C14 | H13 | 176.8° | 177.6° |
C11 | C15 | H14 | H15 | 120.0° | 120.2° |
C15 | C11 | N4 | H19 | 41.1° | 25.0° |
C12 | C11 | C15 | C14 | 53.4° | 56.9° |
C11 | C12 | C13 | H8 | 120.0° | 119.9° |
C11 | C12 | C13 | H9 | 119.9° | 119.9° |
C11 | C12 | C13 | O1 | 57.4° | 57.6° |
C11 | C12 | H8 | H9 | 120.2° | 120.1° |
C11 | C12 | C13 | H10 | 177.7° | 177.6° |
C11 | C12 | C13 | H11 | 62.9° | 62.4° |
C12 | C11 | C15 | H14 | 173.4° | 176.9° |
C12 | C11 | C15 | H15 | 66.6° | 62.9° |
C12 | C11 | N4 | H19 | 165.5° | 94.5° |
C15 | C14 | O1 | H12 | 120.3° | 119.9° |
C15 | C14 | O1 | H13 | 120.3° | 120.0° |
C15 | C14 | O1 | C13 | 60.6° | 61.1° |
C14 | C15 | C11 | H7 | 63.4° | 62.9° |
C15 | C14 | H12 | H13 | 119.0° | 120.0° |
C14 | C15 | H14 | H15 | 120.0° | 120.1° |
C14 | O1 | C13 | C12 | 61.2° | 61.2° |
C14 | O1 | C13 | H10 | 178.6° | 178.9° |
C14 | O1 | C13 | H11 | 59.1° | 58.9° |
O1 | C14 | H12 | H13 | 119.0° | 120.0° |
O1 | C14 | C15 | H14 | 176.4° | 177.6° |
O1 | C14 | C15 | H15 | 63.6° | 62.3° |
C12 | C13 | O1 | H10 | 120.3° | 120.0° |
C12 | C13 | O1 | H11 | 120.3° | 120.0° |
C13 | C12 | C11 | H7 | 63.0° | 62.9° |
C13 | C12 | H8 | H9 | 120.2° | 120.2° |
C12 | C13 | H10 | H11 | 119.1° | 120.0° |
O1 | C13 | C12 | H8 | 62.6° | 62.3° |
O1 | C13 | C12 | H9 | 177.3° | 177.5° |
O1 | C13 | H10 | H11 | 119.1° | 120.0° |
C13 | O1 | C14 | H12 | 59.7° | 58.8° |
C13 | O1 | C14 | H13 | 179.0° | 178.8° |
H1 | C1 | C | H18 | 3.1° | 0.3° |
H3 | C8 | C9 | H5 | 159.1° | 71.9° |
H3 | C8 | C9 | H6 | 40.0° | 46.6° |
H4 | C8 | C9 | H5 | 39.4° | 48.2° |
H4 | C8 | C9 | H6 | 79.8° | 166.7° |
H5 | C9 | N3 | H17 | 103.0° | 20.5° |
H6 | C9 | N3 | H17 | 16.1° | 98.0° |
H7 | C11 | C12 | H8 | 177.1° | 177.2° |
H7 | C11 | C12 | H9 | 57.0° | 57.1° |
H7 | C11 | C15 | H14 | 56.6° | 57.0° |
H7 | C11 | C15 | H15 | 176.6° | 177.2° |
H7 | C11 | N4 | H19 | 76.4° | 145.2° |
H8 | C12 | C13 | H10 | 57.7° | 57.7° |
H8 | C12 | C13 | H11 | 177.1° | 177.7° |
H9 | C12 | C13 | H10 | 62.4° | 62.5° |
H9 | C12 | C13 | H11 | 57.0° | 57.5° |
H12 | C14 | C15 | H14 | 56.1° | 57.6° |
H12 | C14 | C15 | H15 | 176.1° | 177.7° |
H13 | C14 | C15 | H14 | 63.2° | 62.4° |
H13 | C14 | C15 | H15 | 56.8° | 57.7° |