78V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
C16 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
N7 | C17 | sing | 1.33Å | 1.35Å | Aromatic |
N6 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
C17 | N8 | sing | 1.38Å | 1.34Å | |
C17 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.41Å | 1.38Å | Aromatic |
C15 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
C14 | N5 | sing | 1.35Å | 1.39Å | Aromatic |
O3 | C11 | sing | 1.43Å | 1.42Å | |
O4 | C12 | sing | 1.43Å | 1.42Å | |
C10 | N4 | sing | 1.47Å | 1.46Å | |
C10 | C11 | sing | 1.54Å | 1.52Å | |
C10 | O2 | sing | 1.44Å | 1.41Å | |
N4 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
C11 | C12 | sing | 1.54Å | 1.54Å | |
O2 | C9 | sing | 1.44Å | 1.44Å | |
C9 | C12 | sing | 1.54Å | 1.54Å | |
C9 | C8 | sing | 1.53Å | 1.52Å | |
N5 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
C8 | N3 | sing | 1.47Å | 1.46Å | |
N3 | C7 | sing | 1.47Å | 1.46Å | |
C7 | C6 | sing | 1.53Å | 1.51Å | |
C6 | N2 | sing | 1.46Å | 1.45Å | |
N2 | C4 | sing | 1.38Å | 1.34Å | |
N1 | C4 | doub | 1.33Å | 1.33Å | |
N1 | C5 | sing | 1.33Å | 1.36Å | |
C4 | C3 | sing | 1.41Å | 1.41Å | |
O1 | C5 | doub | 1.22Å | 1.23Å | |
C5 | N | sing | 1.35Å | 1.40Å | |
C3 | C2 | doub | 1.35Å | 1.34Å | |
N | C2 | sing | 1.36Å | 1.36Å | |
N | C1 | sing | 1.47Å | 1.46Å | |
C | O | sing | 1.43Å | 1.42Å | |
C1 | O | sing | 1.43Å | 1.40Å | |
C6 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H9 | sing | 1.09Å | 1.10Å | |
N3 | H12 | sing | 1.01Å | 1.00Å | |
C2 | H5 | sing | 1.08Å | 1.08Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H2 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
N2 | H7 | sing | 0.97Å | 1.00Å | |
C7 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.09Å | 1.10Å | |
O4 | H20 | sing | 0.97Å | 0.95Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
O3 | H18 | sing | 0.97Å | 0.95Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H22 | sing | 1.08Å | 1.08Å | |
N8 | H23 | sing | 0.97Å | 1.00Å | |
N8 | H24 | sing | 0.97Å | 1.00Å | |
C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N7 | C16 | N6 | 128.9° | 122.4° |
C16 | N7 | C17 | 118.8° | 121.2° |
N7 | C16 | H22 | 115.6° | 118.8° |
C16 | N6 | C15 | 111.0° | 120.7° |
N6 | C16 | H22 | 115.5° | 118.8° |
N7 | C17 | N8 | 118.6° | 120.8° |
N7 | C17 | C14 | 117.7° | 118.5° |
N6 | C15 | C14 | 126.8° | 119.1° |
N6 | C15 | N4 | 127.4° | 134.9° |
N8 | C17 | C14 | 123.7° | 120.8° |
C17 | N8 | H23 | 109.5° | 120.0° |
C17 | N8 | H24 | 109.5° | 120.0° |
C17 | C14 | C15 | 116.8° | 118.2° |
C17 | C14 | N5 | 132.3° | 134.7° |
C14 | C15 | N4 | 105.8° | 106.0° |
C15 | C14 | N5 | 110.8° | 107.1° |
C15 | N4 | C10 | 126.4° | 126.3° |
C15 | N4 | C13 | 105.7° | 107.4° |
C14 | N5 | C13 | 103.7° | 109.5° |
O3 | C11 | C10 | 110.4° | 110.6° |
O3 | C11 | C12 | 112.0° | 110.5° |
O3 | C11 | H17 | 111.8° | 110.5° |
C11 | O3 | H18 | 109.5° | 114.0° |
O4 | C12 | C11 | 111.2° | 110.6° |
O4 | C12 | C9 | 109.9° | 110.5° |
O4 | C12 | H19 | 111.6° | 110.5° |
C12 | O4 | H20 | 109.5° | 114.0° |
N4 | C10 | C11 | 115.4° | 110.4° |
N4 | C10 | O2 | 108.8° | 110.4° |
C10 | N4 | C13 | 127.9° | 126.3° |
N4 | C10 | H16 | 109.3° | 110.3° |
C11 | C10 | O2 | 104.8° | 104.8° |
C10 | C11 | C12 | 101.9° | 104.1° |
C10 | C11 | H17 | 110.3° | 110.5° |
C11 | C10 | H16 | 108.5° | 110.4° |
C10 | O2 | C9 | 106.3° | 105.3° |
O2 | C10 | H16 | 110.1° | 110.5° |
N4 | C13 | N5 | 114.0° | 110.0° |
N4 | C13 | H21 | 123.0° | 125.0° |
C11 | C12 | C9 | 104.2° | 104.1° |
C11 | C12 | H19 | 109.9° | 110.5° |
C12 | C11 | H17 | 110.0° | 110.5° |
O2 | C9 | C12 | 105.9° | 104.8° |
O2 | C9 | C8 | 109.3° | 110.4° |
O2 | C9 | H15 | 108.2° | 110.4° |
C12 | C9 | C8 | 118.8° | 110.4° |
C12 | C9 | H15 | 107.0° | 110.4° |
C9 | C12 | H19 | 109.8° | 110.5° |
C9 | C8 | N3 | 111.8° | 109.4° |
C9 | C8 | H13 | 108.9° | 109.5° |
C9 | C8 | H14 | 108.9° | 109.5° |
C8 | C9 | H15 | 107.2° | 110.4° |
N5 | C13 | H21 | 123.0° | 125.0° |
C8 | N3 | C7 | 115.3° | 111.0° |
C8 | N3 | H12 | 108.0° | 111.0° |
N3 | C8 | H13 | 108.9° | 109.4° |
N3 | C8 | H14 | 108.9° | 109.5° |
N3 | C7 | C6 | 110.9° | 109.5° |
C7 | N3 | H12 | 108.0° | 111.0° |
N3 | C7 | H11 | 109.1° | 109.5° |
N3 | C7 | H10 | 109.1° | 109.5° |
C7 | C6 | N2 | 110.1° | 109.5° |
C7 | C6 | H8 | 109.3° | 109.5° |
C7 | C6 | H9 | 109.3° | 109.5° |
C6 | C7 | H11 | 109.1° | 109.5° |
C6 | C7 | H10 | 109.1° | 109.4° |
C6 | N2 | C4 | 123.8° | 120.0° |
N2 | C6 | H8 | 109.3° | 109.5° |
N2 | C6 | H9 | 109.3° | 109.5° |
C6 | N2 | H7 | 118.1° | 120.0° |
N2 | C4 | N1 | 115.4° | 120.1° |
N2 | C4 | C3 | 121.9° | 120.3° |
C4 | N2 | H7 | 118.1° | 120.0° |
C4 | N1 | C5 | 120.1° | 120.7° |
N1 | C4 | C3 | 122.6° | 119.6° |
N1 | C5 | O1 | 122.5° | 119.4° |
N1 | C5 | N | 118.5° | 121.1° |
C4 | C3 | C2 | 116.5° | 119.0° |
C4 | C3 | H6 | 121.8° | 120.5° |
O1 | C5 | N | 119.0° | 119.5° |
C5 | N | C2 | 120.1° | 120.4° |
C5 | N | C1 | 123.1° | 119.8° |
C3 | C2 | N | 122.1° | 119.3° |
C3 | C2 | H5 | 119.0° | 120.4° |
C2 | C3 | H6 | 121.8° | 120.5° |
C2 | N | C1 | 116.4° | 119.8° |
N | C2 | H5 | 119.0° | 120.4° |
N | C1 | O | 111.5° | 109.5° |
N | C1 | H4 | 109.0° | 109.5° |
N | C1 | H3 | 108.9° | 109.4° |
C | O | C1 | 113.6° | 114.0° |
O | C | H1 | 109.5° | 109.4° |
O | C | H | 109.5° | 109.5° |
O | C | H2 | 109.4° | 109.5° |
O | C1 | H4 | 109.0° | 109.5° |
O | C1 | H3 | 109.0° | 109.5° |
H8 | C6 | H9 | 109.4° | 109.5° |
H1 | C | H | 109.5° | 109.5° |
H1 | C | H2 | 109.5° | 109.4° |
H | C | H2 | 109.5° | 109.5° |
H4 | C1 | H3 | 109.5° | 109.5° |
H11 | C7 | H10 | 109.5° | 109.5° |
H13 | C8 | H14 | 109.4° | 109.5° |
H23 | N8 | H24 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N7 | C16 | N6 | H22 | 180.0° | 180.0° |
N7 | C16 | N6 | C15 | 0.4° | 0.0° |
C16 | N7 | C17 | N8 | 179.1° | 180.0° |
C16 | N7 | C17 | C14 | 0.5° | 0.0° |
N6 | C16 | N7 | C17 | 0.1° | 0.0° |
C16 | N6 | C15 | C14 | 0.5° | 0.0° |
C16 | N6 | C15 | N4 | 178.6° | 179.9° |
N7 | C17 | N8 | C14 | 179.5° | 180.0° |
N7 | C17 | C14 | C15 | 0.4° | 0.1° |
N7 | C17 | C14 | N5 | 178.7° | 180.0° |
C17 | N7 | C16 | H22 | 179.9° | 180.0° |
N7 | C17 | N8 | H23 | 0.0° | 0.0° |
N7 | C17 | N8 | H24 | 120.0° | 180.0° |
N6 | C15 | C14 | C17 | 0.1° | 0.1° |
N6 | C15 | C14 | N4 | 179.2° | 179.9° |
N6 | C15 | C14 | N5 | 179.4° | 180.0° |
N6 | C15 | N4 | C10 | 0.6° | 0.4° |
N6 | C15 | N4 | C13 | 179.4° | 180.0° |
C15 | N6 | C16 | H22 | 179.6° | 180.0° |
N8 | C17 | C14 | C15 | 179.2° | 180.0° |
N8 | C17 | C14 | N5 | 1.8° | 0.0° |
C17 | N8 | H23 | H24 | 120.0° | 180.0° |
C17 | C14 | C15 | N5 | 179.3° | 180.0° |
C17 | C14 | C15 | N4 | 179.1° | 180.0° |
C17 | C14 | N5 | C13 | 179.0° | 180.0° |
C14 | C17 | N8 | H23 | 179.5° | 179.9° |
C14 | C17 | N8 | H24 | 60.5° | 0.0° |
C14 | C15 | N4 | C10 | 178.6° | 179.7° |
C14 | C15 | N4 | C13 | 0.2° | 0.1° |
C15 | C14 | N5 | C13 | 0.1° | 0.0° |
N4 | C15 | C14 | N5 | 0.2° | 0.1° |
C15 | N4 | C10 | C13 | 178.5° | 179.6° |
C15 | N4 | C10 | C11 | 133.6° | 85.4° |
C15 | N4 | C10 | O2 | 109.0° | 159.3° |
C15 | N4 | C13 | N5 | 0.2° | 0.1° |
C15 | N4 | C10 | H16 | 11.1° | 36.9° |
C15 | N4 | C13 | H21 | 179.8° | 179.7° |
C14 | N5 | C13 | N4 | 0.0° | 0.0° |
C14 | N5 | C13 | H21 | 180.0° | 179.7° |
O3 | C11 | C12 | O4 | 16.8° | 0.1° |
O3 | C11 | C10 | N4 | 85.0° | 98.5° |
O3 | C11 | C10 | C12 | 119.2° | 118.7° |
O3 | C11 | C10 | H17 | 124.0° | 122.7° |
O3 | C11 | C10 | O2 | 155.5° | 142.7° |
O3 | C11 | C12 | H17 | 125.0° | 122.6° |
O3 | C11 | C12 | C9 | 135.1° | 118.8° |
O3 | C11 | C12 | H19 | 107.2° | 122.6° |
O3 | C11 | C10 | H16 | 37.9° | 23.7° |
O4 | C12 | C11 | C10 | 101.2° | 118.7° |
O4 | C12 | C11 | C9 | 118.3° | 118.7° |
O4 | C12 | C11 | H19 | 124.0° | 122.6° |
O4 | C12 | C9 | O2 | 125.8° | 142.7° |
O4 | C12 | C9 | H19 | 123.2° | 122.6° |
O4 | C12 | C9 | C8 | 110.9° | 98.4° |
O4 | C12 | C9 | H15 | 10.5° | 23.9° |
O4 | C12 | C11 | H17 | 141.8° | 122.7° |
N4 | C10 | C11 | O2 | 119.6° | 118.8° |
N4 | C10 | C11 | H16 | 122.9° | 122.2° |
N4 | C10 | O2 | H16 | 119.7° | 122.3° |
N4 | C10 | C11 | C12 | 155.8° | 142.8° |
N4 | C10 | O2 | C9 | 166.2° | 159.3° |
C10 | N4 | C13 | N5 | 178.6° | 179.7° |
N4 | C10 | C11 | H17 | 39.0° | 24.2° |
C10 | N4 | C13 | H21 | 1.4° | 0.0° |
C11 | C10 | O2 | H16 | 116.4° | 118.9° |
C11 | C10 | N4 | C13 | 47.9° | 95.0° |
C10 | C11 | C12 | H17 | 117.0° | 118.7° |
C11 | C10 | O2 | C9 | 42.3° | 40.5° |
C10 | C11 | C12 | C9 | 17.1° | 0.0° |
C10 | C11 | C12 | H19 | 134.8° | 118.7° |
C10 | C11 | O3 | H18 | 180.0° | 176.2° |
O2 | C10 | N4 | C13 | 69.5° | 20.3° |
O2 | C10 | C11 | C12 | 36.3° | 24.0° |
C10 | O2 | C9 | C12 | 30.4° | 40.5° |
C10 | O2 | C9 | C8 | 159.5° | 159.3° |
C10 | O2 | C9 | H15 | 84.0° | 78.3° |
O2 | C10 | C11 | H17 | 80.5° | 94.6° |
N4 | C13 | N5 | H21 | 180.0° | 179.8° |
C13 | N4 | C10 | H16 | 170.4° | 142.7° |
C11 | C12 | C9 | O2 | 6.6° | 23.9° |
C11 | C12 | C9 | H19 | 117.7° | 118.6° |
C11 | C12 | C9 | C8 | 129.9° | 142.8° |
C11 | C12 | C9 | H15 | 108.7° | 94.9° |
C11 | C12 | O4 | H20 | 180.0° | 65.3° |
C12 | C11 | O3 | H18 | 67.1° | 61.5° |
C12 | C11 | C10 | H16 | 81.2° | 95.0° |
O2 | C9 | C12 | C8 | 123.3° | 118.9° |
O2 | C9 | C12 | H15 | 115.3° | 118.8° |
O2 | C9 | C8 | H15 | 117.1° | 122.3° |
O2 | C9 | C8 | N3 | 105.8° | 66.5° |
O2 | C9 | C8 | H13 | 14.5° | 53.5° |
O2 | C9 | C8 | H14 | 133.8° | 173.5° |
O2 | C9 | C12 | H19 | 111.1° | 94.7° |
C9 | O2 | C10 | H16 | 74.1° | 78.4° |
C12 | C9 | C8 | H15 | 121.3° | 122.3° |
C12 | C9 | C8 | N3 | 15.8° | 178.2° |
C12 | C9 | C8 | H13 | 136.2° | 61.9° |
C12 | C9 | C8 | H14 | 104.6° | 58.2° |
C9 | C12 | O4 | H20 | 65.1° | 180.0° |
C9 | C12 | C11 | H17 | 99.9° | 118.6° |
C9 | C8 | N3 | H13 | 120.4° | 120.0° |
C9 | C8 | N3 | H14 | 120.4° | 120.0° |
C9 | C8 | N3 | C7 | 113.2° | 180.0° |
C9 | C8 | N3 | H12 | 126.0° | 56.0° |
C9 | C8 | H13 | H14 | 118.9° | 120.0° |
C8 | C9 | C12 | H19 | 12.2° | 24.2° |
C8 | N3 | C7 | H12 | 120.9° | 124.0° |
C8 | N3 | C7 | C6 | 111.2° | 180.0° |
C8 | N3 | C7 | H11 | 128.6° | 60.0° |
C8 | N3 | C7 | H10 | 9.0° | 60.0° |
N3 | C8 | H13 | H14 | 118.9° | 120.0° |
N3 | C8 | C9 | H15 | 137.1° | 55.9° |
N3 | C7 | C6 | H11 | 120.2° | 120.0° |
N3 | C7 | C6 | H10 | 120.2° | 120.0° |
N3 | C7 | C6 | N2 | 144.2° | 180.0° |
N3 | C7 | C6 | H8 | 95.7° | 60.0° |
N3 | C7 | C6 | H9 | 24.0° | 60.0° |
N3 | C7 | H11 | H10 | 119.4° | 120.0° |
C7 | N3 | C8 | H13 | 7.2° | 60.0° |
C7 | N3 | C8 | H14 | 126.5° | 60.0° |
C7 | C6 | N2 | H8 | 120.1° | 120.0° |
C7 | C6 | N2 | H9 | 120.1° | 120.0° |
C7 | C6 | N2 | C4 | 131.2° | 180.0° |
C7 | C6 | H8 | H9 | 119.7° | 120.0° |
C6 | C7 | N3 | H12 | 9.7° | 56.0° |
C7 | C6 | N2 | H7 | 48.8° | 0.1° |
C6 | C7 | H11 | H10 | 119.4° | 120.0° |
C6 | N2 | C4 | H7 | 180.0° | 179.9° |
C6 | N2 | C4 | N1 | 0.7° | 0.0° |
C6 | N2 | C4 | C3 | 177.3° | 179.2° |
N2 | C6 | H8 | H9 | 119.7° | 120.0° |
N2 | C6 | C7 | H11 | 23.9° | 60.0° |
N2 | C6 | C7 | H10 | 95.6° | 60.1° |
N2 | C4 | N1 | C3 | 178.1° | 179.2° |
N2 | C4 | N1 | C5 | 175.4° | 180.0° |
N2 | C4 | C3 | C2 | 174.6° | 179.7° |
C4 | N2 | C6 | H8 | 108.7° | 60.0° |
C4 | N2 | C6 | H9 | 11.1° | 60.0° |
N2 | C4 | C3 | H6 | 5.4° | 0.9° |
C4 | N1 | C5 | O1 | 176.6° | 179.4° |
C4 | N1 | C5 | N | 1.2° | 0.5° |
N1 | C4 | C3 | C2 | 3.3° | 0.5° |
N1 | C4 | C3 | H6 | 176.7° | 179.9° |
N1 | C4 | N2 | H7 | 179.3° | 180.0° |
C5 | N1 | C4 | C3 | 2.7° | 0.8° |
N1 | C5 | O1 | N | 177.8° | 179.9° |
N1 | C5 | N | C2 | 4.4° | 0.0° |
N1 | C5 | N | C1 | 167.6° | 179.8° |
C4 | C3 | C2 | H6 | 180.0° | 179.4° |
C4 | C3 | C2 | N | 0.0° | 0.0° |
C4 | C3 | C2 | H5 | 180.0° | 180.0° |
C3 | C4 | N2 | H7 | 2.7° | 0.9° |
O1 | C5 | N | C2 | 173.5° | 179.9° |
O1 | C5 | N | C1 | 14.6° | 0.3° |
C5 | N | C2 | C3 | 3.8° | 0.3° |
C5 | N | C2 | C1 | 172.5° | 179.7° |
C5 | N | C1 | O | 133.5° | 75.4° |
C5 | N | C2 | H5 | 176.2° | 179.7° |
C5 | N | C1 | H4 | 106.2° | 164.6° |
C5 | N | C1 | H3 | 13.2° | 44.6° |
C3 | C2 | N | H5 | 180.0° | 180.0° |
C3 | C2 | N | C1 | 168.7° | 180.0° |
C2 | N | C1 | O | 38.7° | 104.9° |
C2 | N | C1 | H4 | 81.6° | 15.1° |
C2 | N | C1 | H3 | 159.0° | 135.1° |
N | C2 | C3 | H6 | 180.0° | 179.4° |
N | C1 | O | C | 59.2° | 77.9° |
N | C1 | O | H4 | 120.3° | 120.0° |
N | C1 | O | H3 | 120.3° | 119.9° |
C1 | N | C2 | H5 | 11.3° | 0.0° |
N | C1 | H4 | H3 | 119.1° | 120.0° |
O | C | H1 | H | 120.0° | 120.0° |
O | C | H1 | H2 | 120.0° | 120.0° |
O | C | H | H2 | 120.0° | 120.0° |
C | O | C1 | H4 | 179.6° | 42.1° |
C | O | C1 | H3 | 61.1° | 162.2° |
C1 | O | C | H1 | 180.0° | 175.9° |
C1 | O | C | H | 60.0° | 64.1° |
C1 | O | C | H2 | 60.0° | 55.9° |
O | C1 | H4 | H3 | 119.1° | 120.0° |
H8 | C6 | N2 | H7 | 71.3° | 120.0° |
H8 | C6 | C7 | H11 | 144.0° | 180.0° |
H8 | C6 | C7 | H10 | 24.5° | 60.0° |
H9 | C6 | N2 | H7 | 168.9° | 120.1° |
H9 | C6 | C7 | H11 | 96.2° | 60.0° |
H9 | C6 | C7 | H10 | 144.2° | 180.0° |
H12 | N3 | C7 | H11 | 110.5° | 64.0° |
H12 | N3 | C7 | H10 | 129.9° | 176.0° |
H12 | N3 | C8 | H13 | 113.7° | 64.0° |
H12 | N3 | C8 | H14 | 5.6° | 176.0° |
H5 | C2 | C3 | H6 | 0.0° | 0.6° |
H1 | C | H | H2 | 120.0° | 120.0° |
H13 | C8 | C9 | H15 | 102.6° | 175.8° |
H14 | C8 | C9 | H15 | 16.7° | 64.1° |
H15 | C9 | C12 | H19 | 133.6° | 146.5° |
H19 | C12 | O4 | H20 | 57.0° | 57.4° |
H19 | C12 | C11 | H17 | 17.8° | 0.0° |
H17 | C11 | O3 | H18 | 56.9° | 61.1° |
H17 | C11 | C10 | H16 | 161.9° | 146.4° |