765
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N6 | C14 | sing | 1.38Å | 1.41Å | |
C14 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
C14 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
N3 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
N3 | C12 | doub | 1.30Å | 1.34Å | Aromatic |
C11 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
N5 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
C12 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
C10 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
C10 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
C13 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
N2 | C9 | sing | 1.46Å | 1.46Å | |
C9 | C8 | sing | 1.55Å | 1.41Å | |
C9 | O4 | sing | 1.45Å | 1.45Å | |
C8 | O3 | sing | 1.43Å | 1.43Å | |
C8 | C7 | sing | 1.54Å | 1.43Å | |
O4 | C6 | sing | 1.44Å | 1.37Å | |
C5 | C6 | sing | 1.53Å | 1.45Å | |
C5 | N7 | sing | 1.47Å | 1.47Å | |
C7 | C6 | sing | 1.55Å | 1.52Å | |
C7 | O2 | sing | 1.43Å | 1.39Å | |
C15 | N7 | sing | 1.47Å | 1.43Å | |
C15 | C16 | sing | 1.53Å | 1.43Å | |
N7 | C16 | sing | 1.47Å | 1.40Å | |
N7 | C1 | sing | 1.47Å | 1.49Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
N1 | C3 | sing | 1.47Å | 1.46Å | |
C3 | C4 | sing | 1.51Å | 1.46Å | |
O1 | C4 | doub | 1.21Å | 1.26Å | |
C4 | O5 | sing | 1.34Å | 1.23Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
N1 | H6 | sing | 1.01Å | 1.00Å | |
N1 | H7 | sing | 1.01Å | 1.00Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C5 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
O2 | H13 | sing | 0.97Å | 0.95Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
O3 | H15 | sing | 0.97Å | 0.95Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
C13 | H18 | sing | 1.08Å | 1.08Å | |
N6 | H19 | sing | 0.97Å | 1.00Å | |
N6 | H20 | sing | 0.97Å | 1.00Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C15 | H22 | sing | 1.09Å | 1.10Å | |
C16 | H23 | sing | 1.09Å | 1.10Å | |
C16 | H24 | sing | 1.09Å | 1.10Å | |
O5 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N6 | C14 | C11 | 119.6° | 120.8° |
N6 | C14 | N5 | 121.5° | 120.8° |
C14 | N6 | H19 | 109.5° | 120.0° |
C14 | N6 | H20 | 109.5° | 120.0° |
C11 | C14 | N5 | 118.9° | 118.4° |
C14 | C11 | N3 | 132.8° | 134.7° |
C14 | C11 | C10 | 119.8° | 118.2° |
C14 | N5 | C13 | 120.4° | 121.2° |
C11 | N3 | C12 | 108.4° | 109.4° |
N3 | C11 | C10 | 107.5° | 107.1° |
N3 | C12 | N2 | 108.5° | 110.0° |
N3 | C12 | H17 | 125.8° | 125.0° |
C11 | C10 | N2 | 106.1° | 106.0° |
C11 | C10 | N4 | 118.7° | 119.1° |
N5 | C13 | N4 | 121.7° | 122.5° |
N5 | C13 | H18 | 119.2° | 118.7° |
C12 | N2 | C10 | 109.5° | 107.4° |
C12 | N2 | C9 | 129.0° | 126.3° |
N2 | C12 | H17 | 125.7° | 125.0° |
N2 | C10 | N4 | 135.2° | 134.9° |
C10 | N2 | C9 | 121.5° | 126.3° |
C10 | N4 | C13 | 120.5° | 120.6° |
N4 | C13 | H18 | 119.1° | 118.8° |
N2 | C9 | C8 | 114.6° | 110.4° |
N2 | C9 | O4 | 110.9° | 110.4° |
N2 | C9 | H16 | 107.9° | 110.4° |
C8 | C9 | O4 | 106.6° | 104.9° |
C9 | C8 | O3 | 111.4° | 110.5° |
C9 | C8 | C7 | 104.8° | 104.1° |
C9 | C8 | H14 | 110.2° | 110.6° |
C8 | C9 | H16 | 108.5° | 110.4° |
C9 | O4 | C6 | 108.9° | 105.2° |
O4 | C9 | H16 | 108.0° | 110.2° |
O3 | C8 | C7 | 110.2° | 110.5° |
O3 | C8 | H14 | 110.0° | 110.5° |
C8 | O3 | H15 | 109.5° | 114.0° |
C8 | C7 | C6 | 106.9° | 104.0° |
C8 | C7 | O2 | 111.0° | 110.5° |
C8 | C7 | H12 | 110.4° | 110.7° |
C7 | C8 | H14 | 110.0° | 110.5° |
O4 | C6 | C5 | 106.6° | 110.4° |
O4 | C6 | C7 | 105.2° | 104.9° |
O4 | C6 | H11 | 111.4° | 110.4° |
C6 | C5 | N7 | 112.3° | 109.5° |
C5 | C6 | C7 | 114.1° | 110.3° |
C6 | C5 | H9 | 108.8° | 109.5° |
C6 | C5 | H10 | 108.8° | 109.5° |
C5 | C6 | H11 | 110.2° | 110.3° |
C5 | N7 | C15 | 115.0° | 117.1° |
C5 | N7 | C16 | 112.9° | 117.1° |
C5 | N7 | C1 | 122.4° | 115.5° |
N7 | C5 | H9 | 108.8° | 109.4° |
N7 | C5 | H10 | 108.8° | 109.4° |
C6 | C7 | O2 | 108.1° | 110.5° |
C7 | C6 | H11 | 109.2° | 110.3° |
C6 | C7 | H12 | 109.2° | 110.5° |
O2 | C7 | H12 | 111.1° | 110.5° |
C7 | O2 | H13 | 109.5° | 113.9° |
N7 | C15 | C16 | 58.7° | 58.6° |
C15 | N7 | C16 | 60.7° | 62.8° |
C15 | N7 | C1 | 114.8° | 117.1° |
N7 | C15 | H21 | 120.2° | 117.6° |
N7 | C15 | H22 | 120.2° | 117.6° |
C15 | C16 | N7 | 60.6° | 58.6° |
C16 | C15 | H21 | 120.2° | 117.6° |
C16 | C15 | H22 | 120.2° | 117.7° |
C15 | C16 | H23 | 119.9° | 117.6° |
C15 | C16 | H24 | 119.9° | 117.7° |
C16 | N7 | C1 | 115.6° | 117.2° |
N7 | C16 | H23 | 119.9° | 117.6° |
N7 | C16 | H24 | 119.9° | 117.7° |
N7 | C1 | C2 | 121.1° | 109.5° |
N7 | C1 | H1 | 106.5° | 109.5° |
N7 | C1 | H2 | 106.5° | 109.5° |
C1 | C2 | C3 | 117.5° | 109.5° |
C2 | C1 | H1 | 106.5° | 109.5° |
C2 | C1 | H2 | 106.5° | 109.5° |
C1 | C2 | H3 | 107.4° | 109.4° |
C1 | C2 | H4 | 107.4° | 109.4° |
C2 | C3 | N1 | 111.5° | 109.5° |
C2 | C3 | C4 | 105.5° | 109.5° |
C3 | C2 | H3 | 107.4° | 109.5° |
C3 | C2 | H4 | 107.4° | 109.5° |
C2 | C3 | H5 | 108.7° | 109.4° |
N1 | C3 | C4 | 112.3° | 109.5° |
N1 | C3 | H5 | 109.4° | 109.5° |
C3 | N1 | H6 | 109.5° | 111.0° |
C3 | N1 | H7 | 109.5° | 111.0° |
C3 | C4 | O1 | 119.6° | 120.0° |
C3 | C4 | O5 | 120.5° | 120.0° |
C4 | C3 | H5 | 109.4° | 109.5° |
O1 | C4 | O5 | 120.0° | 120.0° |
C4 | O5 | H25 | 109.5° | 117.0° |
H1 | C1 | H2 | 109.5° | 109.4° |
H3 | C2 | H4 | 109.5° | 109.5° |
H6 | N1 | H7 | 109.5° | 111.0° |
H9 | C5 | H10 | 109.5° | 109.5° |
H19 | N6 | H20 | 109.5° | 120.1° |
H21 | C15 | H22 | 109.5° | 115.7° |
H23 | C16 | H24 | 109.5° | 115.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N6 | C14 | C11 | N5 | 179.7° | 179.9° |
N6 | C14 | C11 | N3 | 0.0° | 0.0° |
N6 | C14 | C11 | C10 | 179.6° | 180.0° |
N6 | C14 | N5 | C13 | 179.6° | 180.0° |
C14 | N6 | H19 | H20 | 120.0° | 179.9° |
C14 | C11 | N3 | C10 | 179.6° | 180.0° |
C14 | C11 | N3 | C12 | 180.0° | 179.7° |
C11 | C14 | N5 | C13 | 0.1° | 0.1° |
C14 | C11 | C10 | N2 | 179.3° | 180.0° |
C14 | C11 | C10 | N4 | 0.3° | 0.0° |
C11 | C14 | N6 | H19 | 179.7° | 0.0° |
C11 | C14 | N6 | H20 | 60.2° | 180.0° |
N5 | C14 | C11 | N3 | 179.7° | 179.9° |
N5 | C14 | C11 | C10 | 0.2° | 0.1° |
C14 | N5 | C13 | N4 | 0.1° | 0.1° |
C14 | N5 | C13 | H18 | 179.9° | 179.9° |
N5 | C14 | N6 | H19 | 0.0° | 179.9° |
N5 | C14 | N6 | H20 | 120.0° | 0.1° |
C11 | N3 | C12 | N2 | 1.0° | 0.5° |
N3 | C11 | C10 | N2 | 0.3° | 0.0° |
N3 | C11 | C10 | N4 | 179.9° | 180.0° |
C11 | N3 | C12 | H17 | 179.0° | 180.0° |
C12 | N3 | C11 | C10 | 0.4° | 0.3° |
N3 | C12 | N2 | H17 | 180.0° | 179.5° |
N3 | C12 | N2 | C10 | 1.2° | 0.5° |
N3 | C12 | N2 | C9 | 178.6° | 179.8° |
C11 | C10 | N2 | C12 | 0.9° | 0.3° |
C11 | C10 | N2 | N4 | 179.5° | 179.9° |
C11 | C10 | N4 | C13 | 0.2° | 0.0° |
C11 | C10 | N2 | C9 | 178.5° | 180.0° |
N5 | C13 | N4 | C10 | 0.2° | 0.1° |
N5 | C13 | N4 | H18 | 180.0° | 180.0° |
C12 | N2 | C10 | C9 | 177.6° | 179.7° |
C12 | N2 | C10 | N4 | 179.6° | 179.8° |
C12 | N2 | C9 | C8 | 45.2° | 95.3° |
C12 | N2 | C9 | O4 | 75.6° | 20.2° |
C12 | N2 | C9 | H16 | 166.2° | 142.4° |
N2 | C10 | N4 | C13 | 179.2° | 180.0° |
C10 | N2 | C9 | C8 | 137.7° | 85.0° |
C10 | N2 | C9 | O4 | 101.4° | 159.5° |
C10 | N2 | C9 | H16 | 16.7° | 37.3° |
C10 | N2 | C12 | H17 | 178.7° | 180.0° |
N4 | C10 | N2 | C9 | 2.0° | 0.1° |
C10 | N4 | C13 | H18 | 179.8° | 180.0° |
N2 | C9 | C8 | O4 | 123.1° | 118.9° |
N2 | C9 | C8 | H16 | 120.7° | 122.3° |
N2 | C9 | O4 | H16 | 118.1° | 122.3° |
N2 | C9 | C8 | O3 | 89.6° | 98.5° |
N2 | C9 | C8 | C7 | 151.1° | 142.8° |
N2 | C9 | O4 | C6 | 149.1° | 159.2° |
N2 | C9 | C8 | H14 | 32.8° | 24.1° |
C9 | N2 | C12 | H17 | 1.4° | 0.3° |
C8 | C9 | O4 | H16 | 116.5° | 118.8° |
C9 | C8 | O3 | C7 | 115.9° | 114.7° |
C9 | C8 | O3 | H14 | 122.6° | 122.7° |
C9 | C8 | C7 | H14 | 118.5° | 118.7° |
C8 | C9 | O4 | C6 | 23.7° | 40.3° |
C9 | C8 | C7 | C6 | 22.4° | 0.0° |
C9 | C8 | C7 | O2 | 95.3° | 118.6° |
C9 | C8 | C7 | H12 | 141.1° | 118.7° |
C9 | C8 | O3 | H15 | 180.0° | 176.1° |
O4 | C9 | C8 | O3 | 147.2° | 142.5° |
O4 | C9 | C8 | C7 | 28.0° | 23.9° |
C9 | O4 | C6 | C5 | 130.7° | 159.2° |
C9 | O4 | C6 | C7 | 9.1° | 40.4° |
C9 | O4 | C6 | H11 | 109.1° | 78.5° |
O4 | C9 | C8 | H14 | 90.3° | 94.8° |
O3 | C8 | C7 | H14 | 121.5° | 122.6° |
O3 | C8 | C7 | C6 | 142.4° | 118.6° |
O3 | C8 | C7 | O2 | 24.8° | 0.0° |
O3 | C8 | C7 | H12 | 98.9° | 122.7° |
O3 | C8 | C9 | H16 | 31.1° | 23.8° |
C8 | C7 | C6 | O4 | 8.2° | 23.9° |
C8 | C7 | C6 | C5 | 108.3° | 142.8° |
C8 | C7 | C6 | O2 | 119.6° | 118.6° |
C8 | C7 | C6 | H12 | 119.4° | 118.8° |
C8 | C7 | O2 | H12 | 123.3° | 122.8° |
C8 | C7 | C6 | H11 | 127.9° | 95.0° |
C8 | C7 | O2 | H13 | 180.0° | 65.3° |
C7 | C8 | O3 | H15 | 64.1° | 61.5° |
C7 | C8 | C9 | H16 | 88.2° | 94.8° |
O4 | C6 | C5 | C7 | 115.7° | 115.5° |
O4 | C6 | C5 | H11 | 121.0° | 122.3° |
O4 | C6 | C5 | N7 | 153.3° | 65.3° |
O4 | C6 | C7 | H11 | 119.7° | 118.9° |
O4 | C6 | C7 | O2 | 111.3° | 142.6° |
O4 | C6 | C5 | H9 | 86.3° | 174.7° |
O4 | C6 | C5 | H10 | 32.9° | 54.7° |
O4 | C6 | C7 | H12 | 127.6° | 94.9° |
C6 | O4 | C9 | H16 | 92.8° | 78.5° |
C6 | C5 | N7 | H9 | 120.4° | 120.0° |
C6 | C5 | N7 | H10 | 120.4° | 120.0° |
C5 | C6 | C7 | H11 | 123.8° | 122.2° |
C5 | C6 | C7 | O2 | 132.1° | 98.5° |
C6 | C5 | N7 | C15 | 143.2° | 128.3° |
C6 | C5 | N7 | C16 | 76.2° | 56.7° |
C6 | C5 | N7 | C1 | 69.2° | 87.6° |
C6 | C5 | H9 | H10 | 118.8° | 120.0° |
C5 | C6 | C7 | H12 | 11.1° | 24.0° |
N7 | C5 | C6 | C7 | 91.0° | 179.2° |
C5 | N7 | C15 | C16 | 103.3° | 108.1° |
C5 | N7 | C15 | C1 | 150.0° | 143.6° |
C5 | N7 | C16 | C1 | 147.8° | 143.6° |
C5 | N7 | C1 | C2 | 107.0° | 64.2° |
C5 | N7 | C1 | H1 | 131.4° | 175.7° |
C5 | N7 | C1 | H2 | 14.6° | 55.8° |
N7 | C5 | H9 | H10 | 118.7° | 120.0° |
N7 | C5 | C6 | H11 | 32.3° | 57.0° |
C5 | N7 | C15 | H21 | 5.8° | 1.1° |
C5 | N7 | C15 | H22 | 147.5° | 144.7° |
C5 | N7 | C16 | H23 | 2.8° | 144.7° |
C5 | N7 | C16 | H24 | 143.6° | 1.0° |
C6 | C7 | O2 | H12 | 119.8° | 122.6° |
C7 | C6 | C5 | H9 | 29.4° | 59.2° |
C7 | C6 | C5 | H10 | 148.6° | 60.8° |
C6 | C7 | O2 | H13 | 63.1° | 180.0° |
C6 | C7 | C8 | H14 | 96.1° | 118.8° |
O2 | C7 | C6 | H11 | 8.3° | 23.7° |
O2 | C7 | C8 | H14 | 146.3° | 122.6° |
N7 | C15 | C16 | H21 | 109.1° | 107.1° |
N7 | C15 | C16 | H22 | 109.1° | 107.1° |
C15 | N7 | C16 | C1 | 105.4° | 108.1° |
C15 | N7 | C1 | C2 | 105.4° | 79.9° |
C15 | N7 | C1 | H1 | 16.2° | 40.1° |
C15 | N7 | C1 | H2 | 133.0° | 160.0° |
C15 | N7 | C5 | H9 | 22.9° | 8.2° |
C15 | N7 | C5 | H10 | 96.3° | 111.8° |
N7 | C15 | H21 | H22 | 145.4° | 146.4° |
N7 | C15 | C16 | H23 | 109.6° | 107.0° |
N7 | C15 | C16 | H24 | 109.6° | 107.1° |
C16 | C15 | H21 | H22 | 145.4° | 146.5° |
C15 | C16 | H23 | H24 | 144.4° | 146.6° |
C16 | N7 | C1 | C2 | 37.5° | 151.6° |
C16 | N7 | C1 | H1 | 84.1° | 31.5° |
C16 | N7 | C1 | H2 | 159.1° | 88.4° |
C16 | N7 | C5 | H9 | 44.2° | 63.4° |
C16 | N7 | C5 | H10 | 163.4° | 176.6° |
N7 | C16 | H23 | H24 | 144.4° | 146.4° |
N7 | C1 | C2 | H1 | 121.6° | 120.0° |
N7 | C1 | C2 | H2 | 121.6° | 120.1° |
N7 | C1 | C2 | C3 | 178.2° | 174.5° |
N7 | C1 | H1 | H2 | 114.7° | 120.0° |
N7 | C1 | C2 | H3 | 57.1° | 54.5° |
N7 | C1 | C2 | H4 | 60.6° | 65.4° |
C1 | N7 | C5 | H9 | 170.4° | 152.4° |
C1 | N7 | C5 | H10 | 51.2° | 32.4° |
C1 | N7 | C15 | H21 | 144.2° | 144.6° |
C1 | N7 | C15 | H22 | 2.5° | 1.1° |
C1 | N7 | C16 | H23 | 145.0° | 1.0° |
C1 | N7 | C16 | H24 | 4.3° | 144.7° |
C1 | C2 | C3 | H3 | 121.1° | 120.0° |
C1 | C2 | C3 | H4 | 121.1° | 120.0° |
C1 | C2 | C3 | N1 | 42.0° | 65.0° |
C1 | C2 | C3 | C4 | 80.1° | 175.0° |
C2 | C1 | H1 | H2 | 114.8° | 119.9° |
C1 | C2 | H3 | H4 | 116.4° | 119.9° |
C1 | C2 | C3 | H5 | 162.7° | 55.0° |
C2 | C3 | N1 | C4 | 118.1° | 120.0° |
C2 | C3 | N1 | H5 | 120.2° | 120.0° |
C2 | C3 | C4 | H5 | 116.7° | 120.0° |
C2 | C3 | C4 | O1 | 107.6° | 100.0° |
C2 | C3 | C4 | O5 | 72.7° | 80.0° |
C3 | C2 | C1 | H1 | 60.2° | 54.5° |
C3 | C2 | C1 | H2 | 56.6° | 65.4° |
C3 | C2 | H3 | H4 | 116.4° | 120.0° |
C2 | C3 | N1 | H6 | 180.0° | 60.0° |
C2 | C3 | N1 | H7 | 60.0° | 63.9° |
N1 | C3 | C4 | H5 | 121.6° | 120.0° |
N1 | C3 | C4 | O1 | 14.1° | 20.0° |
N1 | C3 | C4 | O5 | 165.6° | 160.0° |
N1 | C3 | C2 | H3 | 79.1° | 175.0° |
N1 | C3 | C2 | H4 | 163.2° | 55.0° |
C3 | N1 | H6 | H7 | 120.0° | 124.0° |
C3 | C4 | O1 | O5 | 179.7° | 180.0° |
C4 | C3 | C2 | H3 | 158.7° | 55.0° |
C4 | C3 | C2 | H4 | 41.0° | 65.0° |
C4 | C3 | N1 | H6 | 61.9° | 60.0° |
C4 | C3 | N1 | H7 | 58.1° | 176.0° |
C3 | C4 | O5 | H25 | 179.7° | 180.0° |
O1 | C4 | C3 | H5 | 135.7° | 140.0° |
O1 | C4 | O5 | H25 | 0.0° | 0.0° |
O5 | C4 | C3 | H5 | 44.0° | 40.0° |
H1 | C1 | C2 | H3 | 178.7° | 65.5° |
H1 | C1 | C2 | H4 | 61.0° | 174.5° |
H2 | C1 | C2 | H3 | 64.5° | 174.6° |
H2 | C1 | C2 | H4 | 177.8° | 54.6° |
H3 | C2 | C3 | H5 | 41.6° | 65.0° |
H4 | C2 | C3 | H5 | 76.2° | 175.0° |
H5 | C3 | N1 | H6 | 59.7° | 180.0° |
H5 | C3 | N1 | H7 | 179.8° | 56.0° |
H9 | C5 | C6 | H11 | 152.7° | 63.0° |
H10 | C5 | C6 | H11 | 88.1° | 177.0° |
H11 | C6 | C7 | H12 | 112.7° | 146.2° |
H12 | C7 | O2 | H13 | 56.7° | 57.5° |
H12 | C7 | C8 | H14 | 22.6° | 0.1° |
H14 | C8 | O3 | H15 | 57.4° | 61.2° |
H14 | C8 | C9 | H16 | 153.5° | 146.5° |
H21 | C15 | C16 | H23 | 0.5° | 145.9° |
H21 | C15 | C16 | H24 | 141.2° | 0.0° |
H22 | C15 | C16 | H23 | 141.2° | 0.1° |
H22 | C15 | C16 | H24 | 0.5° | 145.8° |