UHS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C | C1 | sing | 1.53Å | 1.50Å | |
C13 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C3 | sing | 1.51Å | 1.52Å | |
O1 | C4 | doub | 1.21Å | 1.23Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C3 | C4 | sing | 1.51Å | 1.54Å | |
C3 | N | sing | 1.46Å | 1.49Å | |
C2 | O | doub | 1.21Å | 1.22Å | |
C2 | N | sing | 1.35Å | 1.40Å | |
C4 | N1 | sing | 1.35Å | 1.34Å | |
N | C14 | sing | 1.39Å | 1.44Å | |
C16 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
C16 | C15 | doub | 1.35Å | 1.34Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C14 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
N1 | C5 | sing | 1.47Å | 1.48Å | |
C8 | C5 | sing | 1.53Å | 1.52Å | |
C7 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C15 | C17 | sing | 1.51Å | 1.52Å | |
C15 | O2 | sing | 1.34Å | 1.35Å | Aromatic |
C17 | C20 | sing | 1.53Å | 1.53Å | |
C17 | C19 | sing | 1.53Å | 1.53Å | |
N3 | O2 | sing | 1.21Å | 1.42Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C20 | H15 | sing | 1.09Å | 1.10Å | |
C3 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C18 | H22 | sing | 1.09Å | 1.10Å | |
C18 | H23 | sing | 1.09Å | 1.10Å | |
C1 | H24 | sing | 1.09Å | 1.10Å | |
C1 | H25 | sing | 1.09Å | 1.10Å | |
C | H26 | sing | 1.09Å | 1.10Å | |
C | H27 | sing | 1.09Å | 1.10Å | |
C | H28 | sing | 1.09Å | 1.10Å | |
C12 | H29 | sing | 1.08Å | 1.08Å | |
C11 | H30 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C11 | C12 | 123.3° | 120.8° |
C11 | N2 | C10 | 117.2° | 121.7° |
N2 | C11 | H30 | 118.3° | 119.6° |
C11 | C12 | C13 | 118.3° | 119.1° |
C11 | C12 | H29 | 120.9° | 120.5° |
C12 | C11 | H30 | 118.4° | 119.6° |
N2 | C10 | C9 | 124.3° | 120.8° |
N2 | C10 | H11 | 117.9° | 119.6° |
C12 | C13 | C9 | 120.3° | 118.4° |
C12 | C13 | H12 | 119.9° | 120.8° |
C13 | C12 | H29 | 120.9° | 120.4° |
C10 | C9 | C13 | 116.6° | 119.2° |
C10 | C9 | C3 | 122.7° | 120.4° |
C9 | C10 | H11 | 117.8° | 119.6° |
C | C1 | C2 | 112.0° | 109.5° |
C | C1 | H24 | 108.8° | 109.5° |
C | C1 | H25 | 108.8° | 109.5° |
C1 | C | H26 | 109.5° | 109.4° |
C1 | C | H27 | 109.5° | 109.5° |
C1 | C | H28 | 109.5° | 109.5° |
C13 | C9 | C3 | 120.5° | 120.4° |
C9 | C13 | H12 | 119.9° | 120.8° |
C9 | C3 | C4 | 112.0° | 109.4° |
C9 | C3 | N | 115.9° | 109.5° |
C9 | C3 | H16 | 105.1° | 109.5° |
O1 | C4 | C3 | 121.0° | 120.0° |
O1 | C4 | N1 | 124.6° | 120.0° |
C1 | C2 | O | 122.2° | 120.0° |
C1 | C2 | N | 119.1° | 120.0° |
C2 | C1 | H24 | 108.8° | 109.5° |
C2 | C1 | H25 | 108.8° | 109.4° |
C4 | C3 | N | 112.3° | 109.5° |
C3 | C4 | N1 | 114.3° | 120.0° |
C4 | C3 | H16 | 105.0° | 109.4° |
C3 | N | C2 | 124.2° | 120.0° |
C3 | N | C14 | 121.9° | 120.0° |
N | C3 | H16 | 105.5° | 109.5° |
O | C2 | N | 118.7° | 120.0° |
C2 | N | C14 | 113.7° | 120.0° |
C4 | N1 | C5 | 126.7° | 120.0° |
C4 | N1 | H1 | 116.6° | 120.0° |
N | C14 | C16 | 128.5° | 126.9° |
N | C14 | N3 | 120.5° | 126.9° |
C14 | C16 | C15 | 105.0° | 104.0° |
C16 | C14 | N3 | 111.0° | 106.2° |
C14 | C16 | H17 | 127.5° | 128.0° |
C16 | C15 | C17 | 130.3° | 126.7° |
C16 | C15 | O2 | 110.8° | 106.6° |
C15 | C16 | H17 | 127.5° | 128.0° |
C18 | C17 | C15 | 109.9° | 109.5° |
C18 | C17 | C20 | 108.8° | 109.5° |
C18 | C17 | C19 | 108.9° | 109.5° |
C17 | C18 | H21 | 109.5° | 109.5° |
C17 | C18 | H22 | 109.4° | 109.5° |
C17 | C18 | H23 | 109.5° | 109.4° |
C14 | N3 | O2 | 104.2° | 111.4° |
N1 | C5 | C8 | 111.4° | 109.5° |
N1 | C5 | C7 | 108.5° | 109.5° |
N1 | C5 | C6 | 107.1° | 109.5° |
C5 | N1 | H1 | 116.6° | 120.0° |
C8 | C5 | C7 | 110.0° | 109.5° |
C8 | C5 | C6 | 109.7° | 109.5° |
C5 | C8 | H8 | 109.5° | 109.5° |
C5 | C8 | H9 | 109.5° | 109.5° |
C5 | C8 | H10 | 109.4° | 109.5° |
C7 | C5 | C6 | 110.1° | 109.5° |
C5 | C7 | H5 | 109.5° | 109.5° |
C5 | C7 | H6 | 109.5° | 109.5° |
C5 | C7 | H7 | 109.5° | 109.4° |
C5 | C6 | H2 | 109.5° | 109.5° |
C5 | C6 | H3 | 109.5° | 109.5° |
C5 | C6 | H4 | 109.5° | 109.5° |
C17 | C15 | O2 | 118.8° | 126.7° |
C15 | C17 | C20 | 110.1° | 109.5° |
C15 | C17 | C19 | 109.2° | 109.5° |
C15 | O2 | N3 | 109.0° | 111.8° |
C20 | C17 | C19 | 109.9° | 109.5° |
C17 | C20 | H13 | 109.5° | 109.5° |
C17 | C20 | H14 | 109.4° | 109.5° |
C17 | C20 | H15 | 109.5° | 109.5° |
C17 | C19 | H18 | 109.5° | 109.5° |
C17 | C19 | H19 | 109.5° | 109.5° |
C17 | C19 | H20 | 109.5° | 109.5° |
H2 | C6 | H3 | 109.4° | 109.5° |
H2 | C6 | H4 | 109.5° | 109.4° |
H3 | C6 | H4 | 109.5° | 109.5° |
H5 | C7 | H6 | 109.5° | 109.5° |
H5 | C7 | H7 | 109.5° | 109.5° |
H6 | C7 | H7 | 109.4° | 109.5° |
H8 | C8 | H9 | 109.5° | 109.5° |
H8 | C8 | H10 | 109.5° | 109.5° |
H9 | C8 | H10 | 109.5° | 109.5° |
H13 | C20 | H14 | 109.5° | 109.5° |
H13 | C20 | H15 | 109.5° | 109.5° |
H14 | C20 | H15 | 109.5° | 109.5° |
H18 | C19 | H19 | 109.5° | 109.4° |
H18 | C19 | H20 | 109.5° | 109.5° |
H19 | C19 | H20 | 109.4° | 109.5° |
H21 | C18 | H22 | 109.5° | 109.5° |
H21 | C18 | H23 | 109.5° | 109.5° |
H22 | C18 | H23 | 109.5° | 109.5° |
H24 | C1 | H25 | 109.5° | 109.4° |
H26 | C | H27 | 109.4° | 109.5° |
H26 | C | H28 | 109.5° | 109.5° |
H27 | C | H28 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C11 | C12 | H30 | 180.0° | 179.5° |
N2 | C11 | C12 | C13 | 1.2° | 0.7° |
C11 | N2 | C10 | C9 | 0.2° | 0.0° |
C11 | N2 | C10 | H11 | 179.8° | 179.7° |
N2 | C11 | C12 | H29 | 178.8° | 179.7° |
C12 | C11 | N2 | C10 | 1.2° | 0.5° |
C11 | C12 | C13 | H29 | 180.0° | 179.6° |
C11 | C12 | C13 | C9 | 0.2° | 0.4° |
C11 | C12 | C13 | H12 | 179.8° | 179.6° |
N2 | C10 | C9 | H11 | 180.0° | 179.7° |
N2 | C10 | C9 | C13 | 1.4° | 0.2° |
N2 | C10 | C9 | C3 | 174.2° | 179.8° |
C10 | N2 | C11 | H30 | 178.8° | 180.0° |
C12 | C13 | C9 | C10 | 1.4° | 0.0° |
C12 | C13 | C9 | H12 | 180.0° | 180.0° |
C12 | C13 | C9 | C3 | 174.3° | 180.0° |
C13 | C12 | C11 | H30 | 178.8° | 179.8° |
C10 | C9 | C13 | C3 | 175.7° | 179.9° |
C10 | C9 | C3 | C4 | 80.4° | 97.3° |
C10 | C9 | C3 | N | 50.1° | 22.7° |
C10 | C9 | C13 | H12 | 178.6° | 180.0° |
C10 | C9 | C3 | H16 | 166.2° | 142.8° |
C | C1 | C2 | H24 | 120.4° | 120.1° |
C | C1 | C2 | H25 | 120.4° | 120.0° |
C | C1 | C2 | O | 56.7° | 4.0° |
C | C1 | C2 | N | 124.7° | 175.9° |
C | C1 | H24 | H25 | 118.8° | 120.0° |
C1 | C | H26 | H27 | 120.0° | 120.0° |
C1 | C | H26 | H28 | 120.0° | 120.0° |
C1 | C | H27 | H28 | 120.0° | 120.0° |
C13 | C9 | C3 | C4 | 95.0° | 82.8° |
C13 | C9 | C3 | N | 134.4° | 157.2° |
C13 | C9 | C10 | H11 | 178.6° | 180.0° |
C13 | C9 | C3 | H16 | 18.4° | 37.1° |
C9 | C13 | C12 | H29 | 179.8° | 179.9° |
C9 | C3 | C4 | O1 | 45.1° | 124.4° |
C9 | C3 | C4 | N | 132.3° | 120.0° |
C9 | C3 | C4 | H16 | 113.5° | 120.0° |
C9 | C3 | N | H16 | 115.8° | 120.1° |
C9 | C3 | N | C2 | 40.1° | 113.7° |
C9 | C3 | C4 | N1 | 133.4° | 55.6° |
C9 | C3 | N | C14 | 145.6° | 66.4° |
C3 | C9 | C10 | H11 | 5.8° | 0.1° |
C3 | C9 | C13 | H12 | 5.6° | 0.1° |
O1 | C4 | C3 | N1 | 178.5° | 179.9° |
O1 | C4 | C3 | N | 87.2° | 4.4° |
O1 | C4 | N1 | C5 | 9.3° | 0.0° |
O1 | C4 | N1 | H1 | 170.7° | 179.7° |
O1 | C4 | C3 | H16 | 158.6° | 115.6° |
C1 | C2 | N | C3 | 135.8° | 3.8° |
C1 | C2 | O | N | 178.6° | 179.9° |
C1 | C2 | N | C14 | 49.4° | 176.2° |
C2 | C1 | H24 | H25 | 118.8° | 119.9° |
C2 | C1 | C | H26 | 180.0° | 60.1° |
C2 | C1 | C | H27 | 60.0° | 180.0° |
C2 | C1 | C | H28 | 60.0° | 60.0° |
C4 | C3 | N | H16 | 113.8° | 120.0° |
C4 | C3 | N | C2 | 170.4° | 126.4° |
C4 | C3 | N | C14 | 15.2° | 53.6° |
C3 | C4 | N1 | C5 | 172.3° | 180.0° |
C3 | C4 | N1 | H1 | 7.7° | 0.3° |
C3 | N | C2 | O | 45.5° | 176.1° |
C3 | N | C2 | C14 | 174.8° | 180.0° |
N | C3 | C4 | N1 | 94.3° | 175.7° |
C3 | N | C14 | C16 | 62.5° | 4.9° |
C3 | N | C14 | N3 | 116.2° | 175.1° |
O | C2 | N | C14 | 129.2° | 3.9° |
O | C2 | C1 | H24 | 63.7° | 124.1° |
O | C2 | C1 | H25 | 177.1° | 115.9° |
C2 | N | C14 | C16 | 122.6° | 175.1° |
C2 | N | C14 | N3 | 58.7° | 5.0° |
C2 | N | C3 | H16 | 75.8° | 6.4° |
N | C2 | C1 | H24 | 114.9° | 55.8° |
N | C2 | C1 | H25 | 4.3° | 64.1° |
C4 | N1 | C5 | H1 | 180.0° | 179.7° |
C4 | N1 | C5 | C8 | 30.0° | 60.3° |
C4 | N1 | C5 | C7 | 91.2° | 179.7° |
C4 | N1 | C5 | C6 | 149.9° | 59.7° |
N1 | C4 | C3 | H16 | 19.9° | 64.3° |
N | C14 | C16 | N3 | 178.8° | 179.9° |
N | C14 | C16 | C15 | 177.8° | 180.0° |
N | C14 | N3 | O2 | 178.4° | 180.0° |
C14 | N | C3 | H16 | 98.6° | 173.6° |
N | C14 | C16 | H17 | 2.2° | 0.1° |
C14 | C16 | C15 | H17 | 180.0° | 179.9° |
C14 | C16 | C15 | C17 | 175.0° | 180.0° |
C14 | C16 | C15 | O2 | 1.1° | 0.0° |
C16 | C14 | N3 | O2 | 0.5° | 0.0° |
C16 | C15 | C17 | C18 | 17.7° | 60.0° |
C15 | C16 | C14 | N3 | 1.0° | 0.0° |
C16 | C15 | C17 | O2 | 175.9° | 180.0° |
C16 | C15 | C17 | C20 | 137.6° | 60.0° |
C16 | C15 | C17 | C19 | 101.7° | 180.0° |
C16 | C15 | O2 | N3 | 0.8° | 0.0° |
C18 | C17 | C15 | C20 | 119.9° | 120.0° |
C18 | C17 | C15 | C19 | 119.4° | 120.0° |
C18 | C17 | C15 | O2 | 166.4° | 120.0° |
C18 | C17 | C20 | C19 | 119.2° | 120.0° |
C18 | C17 | C20 | H13 | 180.0° | 180.0° |
C18 | C17 | C20 | H14 | 60.0° | 60.0° |
C18 | C17 | C20 | H15 | 60.0° | 60.0° |
C18 | C17 | C19 | H18 | 180.0° | 60.0° |
C18 | C17 | C19 | H19 | 60.0° | 60.0° |
C18 | C17 | C19 | H20 | 60.0° | 180.0° |
C17 | C18 | H21 | H22 | 120.0° | 120.1° |
C17 | C18 | H21 | H23 | 120.0° | 120.0° |
C17 | C18 | H22 | H23 | 120.0° | 120.0° |
C14 | N3 | O2 | C15 | 0.1° | 0.0° |
N3 | C14 | C16 | H17 | 179.0° | 180.0° |
N1 | C5 | C8 | C7 | 120.4° | 120.0° |
N1 | C5 | C8 | C6 | 118.4° | 120.0° |
N1 | C5 | C7 | C6 | 116.9° | 120.0° |
N1 | C5 | C6 | H2 | 180.0° | 60.0° |
N1 | C5 | C6 | H3 | 60.0° | 180.0° |
N1 | C5 | C6 | H4 | 60.0° | 60.0° |
N1 | C5 | C7 | H5 | 180.0° | 60.0° |
N1 | C5 | C7 | H6 | 60.0° | 180.0° |
N1 | C5 | C7 | H7 | 60.0° | 60.0° |
N1 | C5 | C8 | H8 | 180.0° | 60.0° |
N1 | C5 | C8 | H9 | 60.0° | 180.0° |
N1 | C5 | C8 | H10 | 60.0° | 60.0° |
C8 | C5 | C7 | C6 | 121.0° | 120.0° |
C8 | C5 | N1 | H1 | 150.0° | 120.0° |
C8 | C5 | C6 | H2 | 59.0° | 180.0° |
C8 | C5 | C6 | H3 | 179.0° | 60.0° |
C8 | C5 | C6 | H4 | 61.1° | 60.0° |
C8 | C5 | C7 | H5 | 57.9° | 60.0° |
C8 | C5 | C7 | H6 | 62.1° | 60.0° |
C8 | C5 | C7 | H7 | 177.9° | 180.0° |
C5 | C8 | H8 | H9 | 120.0° | 120.0° |
C5 | C8 | H8 | H10 | 120.0° | 120.0° |
C5 | C8 | H9 | H10 | 120.0° | 120.0° |
C7 | C5 | N1 | H1 | 88.8° | 0.0° |
C7 | C5 | C6 | H2 | 62.2° | 60.0° |
C7 | C5 | C6 | H3 | 57.8° | 60.0° |
C7 | C5 | C6 | H4 | 177.8° | 180.0° |
C5 | C7 | H5 | H6 | 120.0° | 120.0° |
C5 | C7 | H5 | H7 | 120.0° | 120.0° |
C5 | C7 | H6 | H7 | 120.0° | 120.0° |
C7 | C5 | C8 | H8 | 59.6° | 180.0° |
C7 | C5 | C8 | H9 | 179.6° | 60.0° |
C7 | C5 | C8 | H10 | 60.4° | 60.0° |
C6 | C5 | N1 | H1 | 30.1° | 120.0° |
C5 | C6 | H2 | H3 | 120.0° | 120.0° |
C5 | C6 | H2 | H4 | 120.0° | 120.0° |
C5 | C6 | H3 | H4 | 120.0° | 120.0° |
C6 | C5 | C7 | H5 | 63.1° | 180.0° |
C6 | C5 | C7 | H6 | 176.9° | 60.0° |
C6 | C5 | C7 | H7 | 57.0° | 60.0° |
C6 | C5 | C8 | H8 | 61.6° | 60.0° |
C6 | C5 | C8 | H9 | 58.4° | 60.0° |
C6 | C5 | C8 | H10 | 178.4° | 180.0° |
C15 | C17 | C20 | C19 | 120.3° | 120.0° |
C17 | C15 | O2 | N3 | 175.8° | 180.0° |
C15 | C17 | C20 | H13 | 59.5° | 60.0° |
C15 | C17 | C20 | H14 | 60.5° | 180.0° |
C15 | C17 | C20 | H15 | 179.5° | 60.0° |
C17 | C15 | C16 | H17 | 4.9° | 0.0° |
C15 | C17 | C19 | H18 | 60.0° | 60.0° |
C15 | C17 | C19 | H19 | 180.0° | 180.0° |
C15 | C17 | C19 | H20 | 60.1° | 60.1° |
C15 | C17 | C18 | H21 | 180.0° | 60.0° |
C15 | C17 | C18 | H22 | 60.0° | 180.0° |
C15 | C17 | C18 | H23 | 60.0° | 60.0° |
O2 | C15 | C17 | C20 | 46.6° | 120.0° |
O2 | C15 | C17 | C19 | 74.2° | 0.0° |
O2 | C15 | C16 | H17 | 178.9° | 180.0° |
C17 | C20 | H13 | H14 | 120.0° | 120.0° |
C17 | C20 | H13 | H15 | 120.0° | 120.0° |
C17 | C20 | H14 | H15 | 120.0° | 120.0° |
C20 | C17 | C19 | H18 | 60.9° | 180.0° |
C20 | C17 | C19 | H19 | 59.2° | 60.0° |
C20 | C17 | C19 | H20 | 179.1° | 60.0° |
C20 | C17 | C18 | H21 | 59.4° | 60.0° |
C20 | C17 | C18 | H22 | 60.6° | 60.0° |
C20 | C17 | C18 | H23 | 179.4° | 180.0° |
C19 | C17 | C20 | H13 | 60.8° | 60.0° |
C19 | C17 | C20 | H14 | 179.2° | 60.0° |
C19 | C17 | C20 | H15 | 59.2° | 180.0° |
C17 | C19 | H18 | H19 | 120.0° | 120.0° |
C17 | C19 | H18 | H20 | 120.0° | 120.0° |
C17 | C19 | H19 | H20 | 120.0° | 120.0° |
C19 | C17 | C18 | H21 | 60.4° | 180.0° |
C19 | C17 | C18 | H22 | 179.6° | 60.0° |
C19 | C17 | C18 | H23 | 59.6° | 60.0° |
H2 | C6 | H3 | H4 | 120.0° | 120.0° |
H5 | C7 | H6 | H7 | 120.0° | 120.0° |
H8 | C8 | H9 | H10 | 120.0° | 120.0° |
H12 | C13 | C12 | H29 | 0.2° | 0.1° |
H13 | C20 | H14 | H15 | 120.0° | 120.0° |
H18 | C19 | H19 | H20 | 120.0° | 120.0° |
H21 | C18 | H22 | H23 | 120.0° | 120.0° |
H24 | C1 | C | H26 | 59.6° | 60.0° |
H24 | C1 | C | H27 | 60.4° | 60.0° |
H24 | C1 | C | H28 | 179.6° | 180.0° |
H25 | C1 | C | H26 | 59.7° | 180.0° |
H25 | C1 | C | H27 | 179.6° | 60.0° |
H25 | C1 | C | H28 | 60.4° | 60.0° |
H26 | C | H27 | H28 | 120.0° | 120.0° |
H29 | C12 | C11 | H30 | 1.2° | 0.1° |