DMY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.24Å | |
C1 | N1 | sing | 1.35Å | 1.34Å | |
C1 | H1 | sing | 1.08Å | 1.10Å | |
N1 | C2 | sing | 1.41Å | 1.35Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
C2 | C5 | doub | 1.36Å | 1.43Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
C4 | C7 | sing | 1.47Å | 1.45Å | |
N2 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
N2 | C6 | sing | 1.47Å | 1.53Å | |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.11Å | |
C7 | O2 | doub | 1.22Å | 1.22Å | |
C7 | N3 | sing | 1.35Å | 1.36Å | |
N3 | C8 | sing | 1.41Å | 1.36Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
C8 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | H9 | sing | 1.08Å | 1.10Å | |
C10 | N4 | sing | 1.38Å | 1.35Å | Aromatic |
C10 | C13 | sing | 1.47Å | 1.45Å | |
N4 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
N4 | C12 | sing | 1.46Å | 1.53Å | |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C12 | H123 | sing | 1.09Å | 1.11Å | |
C13 | O3 | doub | 1.22Å | 1.23Å | |
C13 | N5 | sing | 1.35Å | 1.37Å | |
N5 | C14 | sing | 1.41Å | 1.36Å | |
N5 | HN5 | sing | 0.97Å | 1.02Å | |
C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C17 | doub | 1.36Å | 1.43Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | N6 | sing | 1.38Å | 1.35Å | Aromatic |
C16 | C19 | sing | 1.47Å | 1.44Å | |
N6 | C17 | sing | 1.36Å | 1.34Å | Aromatic |
N6 | C18 | sing | 1.47Å | 1.57Å | |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.11Å | |
C18 | H182 | sing | 1.09Å | 1.12Å | |
C18 | H183 | sing | 1.09Å | 1.11Å | |
C19 | O4 | doub | 1.22Å | 1.24Å | |
C19 | N7 | sing | 1.35Å | 1.34Å | |
N7 | C20 | sing | 1.46Å | 1.46Å | |
N7 | HN7 | sing | 0.97Å | 1.02Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C20 | H201 | sing | 1.09Å | 1.11Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C21 | C22 | sing | 1.51Å | 1.52Å | |
C21 | H211 | sing | 1.09Å | 1.12Å | |
C21 | H212 | sing | 1.09Å | 1.12Å | |
C22 | N8 | doub | 1.29Å | 1.33Å | |
C22 | N9 | sing | 1.37Å | 1.33Å | |
N8 | HN8 | sing | 0.97Å | 1.02Å | |
N9 | HN91 | sing | 0.97Å | 1.02Å | |
N9 | HN92 | sing | 0.97Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | N1 | 128.5° | 120.0° |
O1 | C1 | H1 | 110.8° | 120.0° |
N1 | C1 | H1 | 120.7° | 120.0° |
C1 | N1 | C2 | 126.1° | 119.9° |
C1 | N1 | HN1 | 116.9° | 119.9° |
C2 | N1 | HN1 | 117.0° | 120.1° |
N1 | C2 | C3 | 125.1° | 126.2° |
N1 | C2 | C5 | 130.4° | 126.0° |
C3 | C2 | C5 | 104.4° | 107.7° |
C2 | C3 | C4 | 109.5° | 107.2° |
C2 | C3 | H3 | 125.7° | 126.4° |
C2 | C5 | N2 | 109.0° | 108.7° |
C2 | C5 | H5 | 127.9° | 125.6° |
C4 | C3 | H3 | 124.8° | 126.4° |
C3 | C4 | N2 | 107.8° | 107.6° |
C3 | C4 | C7 | 127.7° | 126.2° |
N2 | C4 | C7 | 124.3° | 126.2° |
C4 | N2 | C5 | 109.3° | 108.7° |
C4 | N2 | C6 | 129.5° | 125.6° |
C4 | C7 | O2 | 122.0° | 120.0° |
C4 | C7 | N3 | 114.0° | 120.0° |
C5 | N2 | C6 | 121.1° | 125.6° |
N2 | C5 | H5 | 123.1° | 125.6° |
N2 | C6 | H61 | 129.5° | 109.5° |
N2 | C6 | H62 | 105.2° | 109.5° |
N2 | C6 | H63 | 105.2° | 109.5° |
H61 | C6 | H62 | 105.3° | 109.5° |
H61 | C6 | H63 | 105.3° | 109.5° |
H62 | C6 | H63 | 104.0° | 109.5° |
O2 | C7 | N3 | 124.0° | 120.0° |
C7 | N3 | C8 | 123.4° | 120.0° |
C7 | N3 | HN3 | 118.5° | 119.9° |
C8 | N3 | HN3 | 118.1° | 120.0° |
N3 | C8 | C9 | 125.8° | 126.1° |
N3 | C8 | C11 | 130.4° | 126.1° |
C9 | C8 | C11 | 103.8° | 107.7° |
C8 | C9 | C10 | 109.7° | 107.1° |
C8 | C9 | H9 | 125.7° | 126.4° |
C8 | C11 | N4 | 109.5° | 108.8° |
C8 | C11 | H11 | 127.6° | 125.6° |
C10 | C9 | H9 | 124.6° | 126.5° |
C9 | C10 | N4 | 107.9° | 107.7° |
C9 | C10 | C13 | 127.6° | 126.2° |
N4 | C10 | C13 | 124.2° | 126.1° |
C10 | N4 | C11 | 109.1° | 108.7° |
C10 | N4 | C12 | 129.0° | 125.7° |
C10 | C13 | O3 | 122.2° | 120.0° |
C10 | C13 | N5 | 113.8° | 120.0° |
C11 | N4 | C12 | 121.8° | 125.6° |
N4 | C11 | H11 | 122.9° | 125.6° |
N4 | C12 | H121 | 129.0° | 109.5° |
N4 | C12 | H122 | 105.4° | 109.5° |
N4 | C12 | H123 | 105.4° | 109.6° |
H121 | C12 | H122 | 105.4° | 109.4° |
H121 | C12 | H123 | 105.4° | 109.4° |
H122 | C12 | H123 | 103.8° | 109.4° |
O3 | C13 | N5 | 123.9° | 120.0° |
C13 | N5 | C14 | 124.4° | 120.0° |
C13 | N5 | HN5 | 118.0° | 120.0° |
C14 | N5 | HN5 | 117.7° | 120.0° |
N5 | C14 | C15 | 125.9° | 126.1° |
N5 | C14 | C17 | 130.1° | 126.1° |
C15 | C14 | C17 | 103.9° | 107.8° |
C14 | C15 | C16 | 109.5° | 107.1° |
C14 | C15 | H15 | 125.3° | 126.5° |
C14 | C17 | N6 | 109.8° | 108.7° |
C14 | C17 | H17 | 127.7° | 125.6° |
C16 | C15 | H15 | 125.2° | 126.4° |
C15 | C16 | N6 | 107.8° | 107.6° |
C15 | C16 | C19 | 128.7° | 126.1° |
N6 | C16 | C19 | 123.2° | 126.2° |
C16 | N6 | C17 | 108.9° | 108.7° |
C16 | N6 | C18 | 128.6° | 125.6° |
C16 | C19 | O4 | 124.6° | 120.0° |
C16 | C19 | N7 | 114.4° | 120.0° |
C17 | N6 | C18 | 122.4° | 125.6° |
N6 | C17 | H17 | 122.6° | 125.6° |
N6 | C18 | H181 | 128.6° | 109.4° |
N6 | C18 | H182 | 105.6° | 109.5° |
N6 | C18 | H183 | 105.6° | 109.4° |
H181 | C18 | H182 | 105.5° | 109.4° |
H181 | C18 | H183 | 105.6° | 109.5° |
H182 | C18 | H183 | 103.7° | 109.6° |
O4 | C19 | N7 | 121.0° | 120.0° |
C19 | N7 | C20 | 122.2° | 120.0° |
C19 | N7 | HN7 | 114.6° | 120.0° |
C20 | N7 | HN7 | 123.2° | 120.0° |
N7 | C20 | C21 | 114.0° | 109.4° |
N7 | C20 | H201 | 110.6° | 109.5° |
N7 | C20 | H202 | 110.6° | 109.6° |
C21 | C20 | H201 | 110.5° | 109.4° |
C21 | C20 | H202 | 110.5° | 109.5° |
C20 | C21 | C22 | 112.4° | 109.5° |
C20 | C21 | H211 | 111.1° | 109.5° |
C20 | C21 | H212 | 111.2° | 109.5° |
H201 | C20 | H202 | 99.8° | 109.5° |
C22 | C21 | H211 | 111.1° | 109.5° |
C22 | C21 | H212 | 111.1° | 109.5° |
C21 | C22 | N8 | 122.1° | 120.0° |
C21 | C22 | N9 | 117.6° | 120.0° |
H211 | C21 | H212 | 99.2° | 109.4° |
N8 | C22 | N9 | 120.3° | 120.0° |
C22 | N8 | HN8 | 33.1° | 120.0° |
C22 | N9 | HN91 | 117.6° | 120.0° |
C22 | N9 | HN92 | 109.3° | 120.0° |
HN91 | N9 | HN92 | 109.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | N1 | H1 | 180.0° | 180.0° |
O1 | C1 | N1 | C2 | 0.4° | 0.0° |
O1 | C1 | N1 | HN1 | 179.5° | 180.0° |
C1 | N1 | C2 | HN1 | 180.0° | 180.0° |
C1 | N1 | C2 | C3 | 179.2° | 0.0° |
C1 | N1 | C2 | C5 | 1.3° | 180.0° |
H1 | C1 | N1 | C2 | 179.6° | 180.0° |
H1 | C1 | N1 | HN1 | 0.4° | 0.0° |
N1 | C2 | C3 | C5 | 178.4° | 179.9° |
N1 | C2 | C3 | C4 | 178.4° | 179.7° |
N1 | C2 | C3 | H3 | 1.6° | 0.0° |
N1 | C2 | C5 | N2 | 178.1° | 180.0° |
N1 | C2 | C5 | H5 | 1.9° | 0.1° |
HN1 | N1 | C2 | C3 | 0.8° | 180.0° |
HN1 | N1 | C2 | C5 | 178.7° | 0.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.7° |
C2 | C3 | C4 | N2 | 0.2° | 0.4° |
C2 | C3 | C4 | C7 | 175.7° | 180.0° |
C3 | C2 | C5 | N2 | 0.2° | 0.0° |
C3 | C2 | C5 | H5 | 179.8° | 180.0° |
C5 | C2 | C3 | C4 | 0.0° | 0.2° |
C5 | C2 | C3 | H3 | 180.0° | 180.0° |
C2 | C5 | N2 | C4 | 0.3° | 0.3° |
C2 | C5 | N2 | H5 | 180.0° | 180.0° |
C2 | C5 | N2 | C6 | 177.4° | 180.0° |
C3 | C4 | N2 | C7 | 175.7° | 179.7° |
C3 | C4 | N2 | C5 | 0.3° | 0.4° |
C3 | C4 | N2 | C6 | 177.2° | 179.9° |
C3 | C4 | C7 | O2 | 158.0° | 174.7° |
C3 | C4 | C7 | N3 | 24.3° | 5.3° |
H3 | C3 | C4 | N2 | 179.8° | 179.9° |
H3 | C3 | C4 | C7 | 4.3° | 0.2° |
C4 | N2 | C5 | C6 | 177.8° | 179.7° |
C4 | N2 | C5 | H5 | 179.7° | 179.8° |
C4 | N2 | C6 | H61 | 180.0° | 94.9° |
C4 | N2 | C6 | H62 | 54.7° | 25.2° |
C4 | N2 | C6 | H63 | 54.7° | 145.1° |
N2 | C4 | C7 | O2 | 16.9° | 4.9° |
N2 | C4 | C7 | N3 | 160.9° | 175.1° |
C7 | C4 | N2 | C5 | 176.0° | 179.9° |
C7 | C4 | N2 | C6 | 1.5° | 0.3° |
C4 | C7 | O2 | N3 | 177.6° | 179.9° |
C4 | C7 | N3 | C8 | 172.8° | 174.5° |
C4 | C7 | N3 | HN3 | 7.2° | 5.5° |
C5 | N2 | C6 | H61 | 2.7° | 85.5° |
C5 | N2 | C6 | H62 | 122.5° | 154.5° |
C5 | N2 | C6 | H63 | 128.0° | 34.5° |
C6 | N2 | C5 | H5 | 2.6° | 0.1° |
N2 | C6 | H61 | H62 | 125.2° | 120.0° |
N2 | C6 | H61 | H63 | 125.2° | 120.0° |
N2 | C6 | H62 | H63 | 110.3° | 120.0° |
H61 | C6 | H62 | H63 | 110.4° | 120.0° |
O2 | C7 | N3 | C8 | 9.5° | 5.5° |
O2 | C7 | N3 | HN3 | 170.6° | 174.6° |
C7 | N3 | C8 | HN3 | 180.0° | 180.0° |
C7 | N3 | C8 | C9 | 179.0° | 0.4° |
C7 | N3 | C8 | C11 | 3.2° | 179.9° |
N3 | C8 | C9 | C11 | 178.3° | 179.6° |
N3 | C8 | C9 | C10 | 179.8° | 179.9° |
N3 | C8 | C9 | H9 | 0.2° | 0.4° |
N3 | C8 | C11 | N4 | 179.7° | 180.0° |
N3 | C8 | C11 | H11 | 0.3° | 0.2° |
HN3 | N3 | C8 | C9 | 1.1° | 179.6° |
HN3 | N3 | C8 | C11 | 176.8° | 0.1° |
C8 | C9 | C10 | H9 | 180.0° | 179.4° |
C8 | C9 | C10 | N4 | 1.6° | 0.5° |
C8 | C9 | C10 | C13 | 175.5° | 179.8° |
C9 | C8 | C11 | N4 | 1.5° | 0.4° |
C9 | C8 | C11 | H11 | 178.5° | 179.7° |
C11 | C8 | C9 | C10 | 1.9° | 0.6° |
C11 | C8 | C9 | H9 | 178.1° | 180.0° |
C8 | C11 | N4 | C10 | 0.6° | 0.1° |
C8 | C11 | N4 | H11 | 180.0° | 179.9° |
C8 | C11 | N4 | C12 | 178.0° | 180.0° |
C9 | C10 | N4 | C13 | 174.1° | 179.7° |
C9 | C10 | N4 | C11 | 0.6° | 0.3° |
C9 | C10 | N4 | C12 | 179.0° | 179.7° |
C9 | C10 | C13 | O3 | 155.8° | 174.6° |
C9 | C10 | C13 | N5 | 26.3° | 5.3° |
H9 | C9 | C10 | N4 | 178.3° | 179.9° |
H9 | C9 | C10 | C13 | 4.5° | 0.3° |
C10 | N4 | C11 | C12 | 178.5° | 179.9° |
C10 | N4 | C11 | H11 | 179.4° | 180.0° |
C10 | N4 | C12 | H121 | 180.0° | 94.5° |
C10 | N4 | C12 | H122 | 54.7° | 25.5° |
C10 | N4 | C12 | H123 | 54.7° | 145.5° |
N4 | C10 | C13 | O3 | 17.2° | 5.0° |
N4 | C10 | C13 | N5 | 160.8° | 175.0° |
C13 | C10 | N4 | C11 | 174.8° | 180.0° |
C13 | C10 | N4 | C12 | 6.8° | 0.1° |
C10 | C13 | O3 | N5 | 177.7° | 179.9° |
C10 | C13 | N5 | C14 | 173.4° | 174.5° |
C10 | C13 | N5 | HN5 | 6.6° | 5.5° |
C11 | N4 | C12 | H121 | 1.8° | 85.4° |
C11 | N4 | C12 | H122 | 127.1° | 154.6° |
C11 | N4 | C12 | H123 | 123.5° | 34.6° |
C12 | N4 | C11 | H11 | 2.1° | 0.1° |
N4 | C12 | H121 | H122 | 125.2° | 120.0° |
N4 | C12 | H121 | H123 | 125.3° | 120.1° |
N4 | C12 | H122 | H123 | 110.5° | 120.1° |
H121 | C12 | H122 | H123 | 110.6° | 119.9° |
O3 | C13 | N5 | C14 | 8.7° | 5.4° |
O3 | C13 | N5 | HN5 | 171.3° | 174.5° |
C13 | N5 | C14 | HN5 | 180.0° | 180.0° |
C13 | N5 | C14 | C15 | 179.0° | 0.3° |
C13 | N5 | C14 | C17 | 3.4° | 180.0° |
N5 | C14 | C15 | C17 | 178.1° | 179.8° |
N5 | C14 | C15 | C16 | 178.9° | 179.8° |
N5 | C14 | C15 | H15 | 1.1° | 0.3° |
N5 | C14 | C17 | N6 | 177.8° | 180.0° |
N5 | C14 | C17 | H17 | 2.2° | 0.0° |
HN5 | N5 | C14 | C15 | 1.0° | 179.7° |
HN5 | N5 | C14 | C17 | 176.6° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.6° |
C14 | C15 | C16 | N6 | 1.6° | 0.4° |
C14 | C15 | C16 | C19 | 176.2° | 179.8° |
C15 | C14 | C17 | N6 | 0.2° | 0.3° |
C15 | C14 | C17 | H17 | 179.8° | 179.8° |
C17 | C14 | C15 | C16 | 0.8° | 0.4° |
C17 | C14 | C15 | H15 | 179.2° | 180.0° |
C14 | C17 | N6 | C16 | 1.2° | 0.0° |
C14 | C17 | N6 | H17 | 180.0° | 179.9° |
C14 | C17 | N6 | C18 | 175.7° | 180.0° |
C15 | C16 | N6 | C19 | 175.0° | 179.8° |
C15 | C16 | N6 | C17 | 1.7° | 0.2° |
C15 | C16 | N6 | C18 | 174.9° | 179.7° |
C15 | C16 | C19 | O4 | 150.8° | 174.8° |
C15 | C16 | C19 | N7 | 30.9° | 5.2° |
H15 | C15 | C16 | N6 | 178.4° | 180.0° |
H15 | C15 | C16 | C19 | 3.8° | 0.3° |
C16 | N6 | C17 | C18 | 176.9° | 179.9° |
C16 | N6 | C17 | H17 | 178.8° | 180.0° |
C16 | N6 | C18 | H181 | 180.0° | 84.7° |
C16 | N6 | C18 | H182 | 54.8° | 35.3° |
C16 | N6 | C18 | H183 | 54.7° | 155.4° |
N6 | C16 | C19 | O4 | 23.1° | 4.9° |
N6 | C16 | C19 | N7 | 155.2° | 175.1° |
C19 | C16 | N6 | C17 | 176.7° | 180.0° |
C19 | C16 | N6 | C18 | 0.1° | 0.1° |
C16 | C19 | O4 | N7 | 178.3° | 180.0° |
C16 | C19 | N7 | C20 | 179.1° | 174.9° |
C16 | C19 | N7 | HN7 | 0.9° | 5.1° |
C17 | N6 | C18 | H181 | 3.7° | 95.2° |
C17 | N6 | C18 | H182 | 121.5° | 144.8° |
C17 | N6 | C18 | H183 | 129.1° | 24.7° |
C18 | N6 | C17 | H17 | 4.3° | 0.1° |
N6 | C18 | H181 | H182 | 125.2° | 120.0° |
N6 | C18 | H181 | H183 | 125.3° | 119.9° |
N6 | C18 | H182 | H183 | 110.8° | 120.0° |
H181 | C18 | H182 | H183 | 110.7° | 120.0° |
O4 | C19 | N7 | C20 | 2.5° | 5.1° |
O4 | C19 | N7 | HN7 | 177.6° | 175.0° |
C19 | N7 | C20 | HN7 | 180.0° | 180.0° |
C19 | N7 | C20 | C21 | 81.8° | 179.9° |
C19 | N7 | C20 | H201 | 153.0° | 60.0° |
C19 | N7 | C20 | H202 | 43.5° | 60.0° |
N7 | C20 | C21 | H201 | 125.2° | 120.0° |
N7 | C20 | C21 | H202 | 125.3° | 120.1° |
N7 | C20 | H201 | H202 | 116.4° | 120.1° |
N7 | C20 | C21 | C22 | 175.6° | 180.0° |
N7 | C20 | C21 | H211 | 50.4° | 60.0° |
N7 | C20 | C21 | H212 | 59.1° | 60.0° |
HN7 | N7 | C20 | C21 | 98.2° | 0.1° |
HN7 | N7 | C20 | H201 | 27.0° | 120.0° |
HN7 | N7 | C20 | H202 | 136.6° | 119.9° |
C21 | C20 | H201 | H202 | 116.4° | 119.9° |
C20 | C21 | C22 | H211 | 125.3° | 120.0° |
C20 | C21 | C22 | H212 | 125.3° | 120.0° |
C20 | C21 | H211 | H212 | 117.1° | 120.0° |
C20 | C21 | C22 | N8 | 81.6° | 0.0° |
C20 | C21 | C22 | N9 | 97.9° | 180.0° |
H201 | C20 | C21 | C22 | 59.1° | 60.0° |
H201 | C20 | C21 | H211 | 175.6° | 180.0° |
H201 | C20 | C21 | H212 | 66.1° | 60.0° |
H202 | C20 | C21 | C22 | 50.4° | 59.9° |
H202 | C20 | C21 | H211 | 74.9° | 60.1° |
H202 | C20 | C21 | H212 | 175.7° | 179.9° |
C22 | C21 | H211 | H212 | 117.0° | 120.0° |
C21 | C22 | N8 | N9 | 179.5° | 180.0° |
C21 | C22 | N8 | HN8 | 135.5° | 180.0° |
C21 | C22 | N9 | HN91 | 180.0° | 180.0° |
C21 | C22 | N9 | HN92 | 54.7° | 0.1° |
H211 | C21 | C22 | N8 | 43.6° | 120.0° |
H211 | C21 | C22 | N9 | 136.8° | 60.0° |
H212 | C21 | C22 | N8 | 153.1° | 120.0° |
H212 | C21 | C22 | N9 | 27.4° | 60.0° |
N8 | C22 | N9 | HN91 | 0.5° | 0.0° |
N8 | C22 | N9 | HN92 | 124.8° | 179.9° |
N9 | C22 | N8 | HN8 | 44.0° | 0.0° |
C22 | N9 | HN91 | HN92 | 125.3° | 180.0° |