SUV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C27 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
C27 | C28 | sing | 1.40Å | 1.42Å | Aromatic |
N5 | N4 | sing | 1.29Å | 1.38Å | Aromatic |
C28 | N6 | doub | 1.31Å | 1.36Å | Aromatic |
N4 | N6 | sing | 1.29Å | 1.39Å | Aromatic |
N4 | C20 | sing | 1.40Å | 1.45Å | |
C21 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C20 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | N3 | sing | 1.48Å | 1.45Å | |
C12 | C11 | sing | 1.54Å | 1.56Å | |
C19 | C17 | sing | 1.48Å | 1.51Å | |
C19 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | C29 | sing | 1.51Å | 1.52Å | |
C30 | C14 | sing | 1.53Å | 1.55Å | |
N3 | C17 | sing | 1.35Å | 1.43Å | |
N3 | C14 | sing | 1.45Å | 1.49Å | |
C17 | O2 | doub | 1.22Å | 1.24Å | |
C11 | N1 | sing | 1.45Å | 1.49Å | |
C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
O1 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
O1 | C1 | sing | 1.34Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.55Å | 1.56Å | |
C8 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
N1 | C1 | sing | 1.38Å | 1.43Å | |
N1 | C16 | sing | 1.46Å | 1.49Å | |
C1 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
C15 | C16 | sing | 1.48Å | 1.57Å | |
C3 | N2 | sing | 1.36Å | 1.43Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | CL1 | sing | 1.74Å | 1.75Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C24 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.08Å | 1.08Å | |
C28 | H17 | sing | 1.08Å | 1.08Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
C29 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C30 | H22 | sing | 1.09Å | 1.10Å | |
C30 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N5 | C27 | C28 | 109.4° | 105.9° |
C27 | N5 | N4 | 104.0° | 108.8° |
N5 | C27 | H16 | 125.3° | 127.1° |
C27 | C28 | N6 | 109.3° | 105.9° |
C28 | C27 | H16 | 125.3° | 127.0° |
C27 | C28 | H17 | 125.4° | 127.1° |
N5 | N4 | N6 | 113.6° | 110.8° |
N5 | N4 | C20 | 121.6° | 124.7° |
C28 | N6 | N4 | 103.7° | 108.7° |
N6 | C28 | H17 | 125.4° | 127.1° |
N6 | N4 | C20 | 124.8° | 124.5° |
N4 | C20 | C21 | 119.8° | 120.2° |
N4 | C20 | C19 | 123.5° | 120.1° |
C20 | C21 | C22 | 123.2° | 120.1° |
C21 | C20 | C19 | 116.7° | 119.7° |
C20 | C21 | H13 | 118.4° | 119.9° |
C21 | C22 | C23 | 120.7° | 120.4° |
C22 | C21 | H13 | 118.4° | 120.0° |
C21 | C22 | H14 | 119.7° | 119.9° |
C20 | C19 | C17 | 119.8° | 120.2° |
C20 | C19 | C24 | 118.8° | 119.6° |
C22 | C23 | C24 | 116.4° | 120.3° |
C22 | C23 | C29 | 119.7° | 119.9° |
C23 | C22 | H14 | 119.7° | 119.8° |
N3 | C12 | C11 | 116.4° | 111.5° |
C12 | N3 | C17 | 118.7° | 118.5° |
C12 | N3 | C14 | 120.4° | 122.9° |
N3 | C12 | H6 | 107.7° | 109.1° |
N3 | C12 | H7 | 107.7° | 109.0° |
C12 | C11 | N1 | 113.9° | 109.7° |
C12 | C11 | H4 | 108.3° | 109.4° |
C12 | C11 | H5 | 108.4° | 109.4° |
C11 | C12 | H6 | 107.7° | 109.1° |
C11 | C12 | H7 | 107.7° | 109.1° |
C17 | C19 | C24 | 121.3° | 120.2° |
C19 | C17 | N3 | 123.3° | 120.0° |
C19 | C17 | O2 | 119.1° | 120.0° |
C19 | C24 | C23 | 124.2° | 119.9° |
C19 | C24 | H15 | 117.9° | 120.1° |
C24 | C23 | C29 | 123.9° | 119.8° |
C23 | C24 | H15 | 117.9° | 120.0° |
C23 | C29 | H18 | 109.5° | 109.4° |
C23 | C29 | H19 | 109.5° | 109.5° |
C23 | C29 | H20 | 109.4° | 109.4° |
C30 | C14 | N3 | 112.9° | 109.5° |
C30 | C14 | C15 | 108.7° | 109.5° |
C30 | C14 | H8 | 107.7° | 109.5° |
C14 | C30 | H21 | 109.5° | 109.4° |
C14 | C30 | H22 | 109.5° | 109.5° |
C14 | C30 | H23 | 109.5° | 109.5° |
C17 | N3 | C14 | 120.8° | 118.6° |
N3 | C17 | O2 | 117.6° | 120.0° |
N3 | C14 | C15 | 111.3° | 109.5° |
N3 | C14 | H8 | 108.4° | 109.5° |
C11 | N1 | C1 | 118.2° | 111.0° |
C11 | N1 | C16 | 116.3° | 110.6° |
N1 | C11 | H4 | 108.3° | 109.4° |
N1 | C11 | H5 | 108.4° | 109.5° |
C8 | C7 | C6 | 119.1° | 119.9° |
C7 | C8 | O1 | 131.3° | 133.8° |
C7 | C8 | C3 | 121.2° | 119.8° |
C8 | C7 | H3 | 120.4° | 120.0° |
C7 | C6 | C5 | 119.4° | 120.4° |
C7 | C6 | H2 | 120.3° | 119.7° |
C6 | C7 | H3 | 120.5° | 120.0° |
C8 | O1 | C1 | 106.7° | 108.2° |
O1 | C8 | C3 | 107.5° | 106.3° |
O1 | C1 | N1 | 118.6° | 124.9° |
O1 | C1 | N2 | 111.4° | 110.1° |
C14 | C15 | C16 | 116.7° | 109.7° |
C15 | C14 | H8 | 107.6° | 109.5° |
C14 | C15 | H9 | 107.6° | 109.4° |
C14 | C15 | H10 | 107.7° | 109.4° |
C8 | C3 | N2 | 107.7° | 106.7° |
C8 | C3 | C4 | 119.0° | 119.7° |
C6 | C5 | C4 | 122.5° | 120.3° |
C6 | C5 | CL1 | 117.3° | 119.8° |
C5 | C6 | H2 | 120.3° | 119.8° |
C1 | N1 | C16 | 120.9° | 111.0° |
N1 | C1 | N2 | 130.0° | 124.9° |
N1 | C16 | C15 | 116.3° | 114.3° |
N1 | C16 | H11 | 107.7° | 108.5° |
N1 | C16 | H12 | 107.7° | 108.5° |
C1 | N2 | C3 | 106.6° | 108.7° |
C16 | C15 | H9 | 107.6° | 109.5° |
C16 | C15 | H10 | 107.6° | 109.4° |
C15 | C16 | H11 | 107.7° | 108.5° |
C15 | C16 | H12 | 107.7° | 108.4° |
N2 | C3 | C4 | 133.2° | 133.7° |
C3 | C4 | C5 | 118.8° | 119.8° |
C3 | C4 | H1 | 120.6° | 120.1° |
C4 | C5 | CL1 | 120.2° | 119.8° |
C5 | C4 | H1 | 120.6° | 120.1° |
H4 | C11 | H5 | 109.5° | 109.5° |
H6 | C12 | H7 | 109.5° | 109.0° |
H9 | C15 | H10 | 109.4° | 109.4° |
H11 | C16 | H12 | 109.5° | 108.4° |
H18 | C29 | H19 | 109.5° | 109.5° |
H18 | C29 | H20 | 109.5° | 109.5° |
H19 | C29 | H20 | 109.5° | 109.5° |
H21 | C30 | H22 | 109.5° | 109.5° |
H21 | C30 | H23 | 109.4° | 109.5° |
H22 | C30 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N5 | C27 | C28 | H16 | 180.0° | 179.7° |
N5 | C27 | C28 | N6 | 0.1° | 0.4° |
C27 | N5 | N4 | N6 | 0.4° | 0.1° |
C27 | N5 | N4 | C20 | 179.6° | 179.7° |
N5 | C27 | C28 | H17 | 179.9° | 180.0° |
C28 | C27 | N5 | N4 | 0.1° | 0.3° |
C27 | C28 | N6 | H17 | 180.0° | 179.6° |
C27 | C28 | N6 | N4 | 0.3° | 0.3° |
N5 | N4 | N6 | C28 | 0.4° | 0.2° |
N5 | N4 | N6 | C20 | 179.2° | 179.8° |
N5 | N4 | C20 | C21 | 33.7° | 173.6° |
N5 | N4 | C20 | C19 | 145.6° | 6.5° |
N4 | N5 | C27 | H16 | 179.9° | 180.0° |
C28 | N6 | N4 | C20 | 179.7° | 180.0° |
N6 | C28 | C27 | H16 | 179.9° | 179.9° |
N6 | N4 | C20 | C21 | 145.5° | 6.2° |
N6 | N4 | C20 | C19 | 35.3° | 173.7° |
N4 | N6 | C28 | H17 | 179.7° | 180.0° |
N4 | C20 | C21 | C19 | 179.3° | 179.9° |
N4 | C20 | C21 | C22 | 179.8° | 180.0° |
N4 | C20 | C19 | C17 | 0.5° | 0.0° |
N4 | C20 | C19 | C24 | 179.7° | 179.8° |
N4 | C20 | C21 | H13 | 0.2° | 0.1° |
C20 | C21 | C22 | H13 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.4° | 0.1° |
C21 | C20 | C19 | C17 | 179.7° | 180.0° |
C21 | C20 | C19 | C24 | 0.4° | 0.3° |
C20 | C21 | C22 | H14 | 179.6° | 179.9° |
C22 | C21 | C20 | C19 | 0.5° | 0.0° |
C21 | C22 | C23 | H14 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.2° | 0.3° |
C21 | C22 | C23 | C29 | 180.0° | 180.0° |
C20 | C19 | C17 | C24 | 179.9° | 179.7° |
C20 | C19 | C24 | C23 | 0.2° | 0.6° |
C20 | C19 | C17 | N3 | 75.6° | 123.0° |
C20 | C19 | C17 | O2 | 105.1° | 57.0° |
C19 | C20 | C21 | H13 | 179.5° | 180.0° |
C20 | C19 | C24 | H15 | 179.8° | 179.7° |
C22 | C23 | C24 | C19 | 0.1° | 0.6° |
C22 | C23 | C24 | C29 | 179.8° | 179.7° |
C23 | C22 | C21 | H13 | 179.6° | 180.0° |
C22 | C23 | C24 | H15 | 179.9° | 179.7° |
C22 | C23 | C29 | H18 | 90.1° | 89.9° |
C22 | C23 | C29 | H19 | 149.9° | 150.0° |
C22 | C23 | C29 | H20 | 29.9° | 30.0° |
N3 | C12 | C11 | H6 | 121.0° | 120.6° |
N3 | C12 | C11 | H7 | 121.0° | 120.5° |
C12 | N3 | C17 | C19 | 1.1° | 3.8° |
C12 | N3 | C14 | C30 | 66.8° | 150.9° |
C12 | N3 | C17 | C14 | 176.1° | 179.9° |
C12 | N3 | C17 | O2 | 178.2° | 176.2° |
N3 | C12 | C11 | N1 | 35.6° | 40.0° |
C12 | N3 | C14 | C15 | 55.8° | 89.1° |
N3 | C12 | C11 | H4 | 156.2° | 160.0° |
N3 | C12 | C11 | H5 | 85.1° | 80.1° |
N3 | C12 | H6 | H7 | 116.8° | 118.9° |
C12 | N3 | C14 | H8 | 173.9° | 30.9° |
C11 | C12 | N3 | C17 | 121.0° | 138.1° |
C11 | C12 | N3 | C14 | 55.1° | 42.0° |
C12 | C11 | N1 | H4 | 120.7° | 120.0° |
C12 | C11 | N1 | H5 | 120.7° | 120.0° |
C12 | C11 | N1 | C1 | 87.5° | 142.1° |
C12 | C11 | N1 | C16 | 68.9° | 94.2° |
C12 | C11 | H4 | H5 | 118.0° | 119.8° |
C11 | C12 | H6 | H7 | 116.9° | 119.0° |
C17 | C19 | C24 | C23 | 179.9° | 179.7° |
C19 | C17 | N3 | O2 | 179.3° | 180.0° |
C19 | C17 | N3 | C14 | 177.2° | 176.3° |
C17 | C19 | C24 | H15 | 0.1° | 0.1° |
C19 | C24 | C23 | H15 | 180.0° | 179.7° |
C19 | C24 | C23 | C29 | 179.9° | 179.7° |
C24 | C19 | C17 | N3 | 104.5° | 56.8° |
C24 | C19 | C17 | O2 | 74.8° | 123.3° |
C24 | C23 | C22 | H14 | 179.8° | 179.8° |
C24 | C23 | C29 | H18 | 90.1° | 89.7° |
C24 | C23 | C29 | H19 | 29.9° | 30.3° |
C24 | C23 | C29 | H20 | 149.9° | 150.3° |
C29 | C23 | C22 | H14 | 0.0° | 0.1° |
C29 | C23 | C24 | H15 | 0.1° | 0.0° |
C23 | C29 | H18 | H19 | 120.0° | 120.0° |
C23 | C29 | H18 | H20 | 120.0° | 119.9° |
C23 | C29 | H19 | H20 | 120.0° | 119.9° |
C30 | C14 | N3 | C17 | 117.2° | 29.0° |
C30 | C14 | N3 | C15 | 122.6° | 120.0° |
C30 | C14 | N3 | H8 | 119.2° | 120.0° |
C30 | C14 | C15 | H8 | 116.4° | 120.0° |
C30 | C14 | C15 | C16 | 155.9° | 170.5° |
C30 | C14 | C15 | H9 | 34.9° | 69.4° |
C30 | C14 | C15 | H10 | 83.0° | 50.4° |
C14 | C30 | H21 | H22 | 120.0° | 120.0° |
C14 | C30 | H21 | H23 | 120.0° | 120.0° |
C14 | C30 | H22 | H23 | 120.0° | 120.0° |
C17 | N3 | C14 | C15 | 120.2° | 91.0° |
C17 | N3 | C12 | H6 | 0.0° | 101.3° |
C17 | N3 | C12 | H7 | 118.0° | 17.6° |
C17 | N3 | C14 | H8 | 2.1° | 149.0° |
C14 | N3 | C17 | O2 | 2.1° | 3.7° |
N3 | C14 | C15 | H8 | 118.6° | 120.0° |
N3 | C14 | C15 | C16 | 31.0° | 69.5° |
C14 | N3 | C12 | H6 | 176.1° | 78.6° |
C14 | N3 | C12 | H7 | 65.9° | 162.5° |
N3 | C14 | C15 | H9 | 90.1° | 50.6° |
N3 | C14 | C15 | H10 | 152.0° | 170.4° |
N3 | C14 | C30 | H21 | 180.0° | 42.6° |
N3 | C14 | C30 | H22 | 60.0° | 162.6° |
N3 | C14 | C30 | H23 | 60.0° | 77.5° |
C11 | N1 | C1 | O1 | 5.4° | 123.2° |
C11 | N1 | C1 | C16 | 155.3° | 123.4° |
C11 | N1 | C1 | N2 | 173.9° | 56.6° |
C11 | N1 | C16 | C15 | 0.5° | 87.8° |
N1 | C11 | H4 | H5 | 118.0° | 120.0° |
N1 | C11 | C12 | H6 | 85.4° | 160.5° |
N1 | C11 | C12 | H7 | 156.5° | 80.5° |
C11 | N1 | C16 | H11 | 120.5° | 33.5° |
C11 | N1 | C16 | H12 | 121.5° | 151.0° |
C8 | C7 | C6 | H3 | 180.0° | 179.6° |
C7 | C8 | O1 | C3 | 180.0° | 179.0° |
C7 | C8 | O1 | C1 | 179.7° | 179.2° |
C8 | C7 | C6 | C5 | 0.1° | 0.3° |
C7 | C8 | C3 | N2 | 179.9° | 179.5° |
C7 | C8 | C3 | C4 | 0.0° | 0.7° |
C8 | C7 | C6 | H2 | 179.8° | 179.6° |
C6 | C7 | C8 | O1 | 179.9° | 179.6° |
C6 | C7 | C8 | C3 | 0.1° | 0.7° |
C7 | C6 | C5 | H2 | 180.0° | 179.9° |
C7 | C6 | C5 | C4 | 0.1° | 0.0° |
C7 | C6 | C5 | CL1 | 179.9° | 179.9° |
C8 | O1 | C1 | N1 | 179.8° | 179.8° |
C8 | O1 | C1 | N2 | 0.3° | 0.0° |
O1 | C8 | C3 | N2 | 0.1° | 0.3° |
O1 | C8 | C3 | C4 | 180.0° | 179.9° |
O1 | C8 | C7 | H3 | 0.1° | 0.0° |
C1 | O1 | C8 | C3 | 0.3° | 0.2° |
O1 | C1 | N1 | N2 | 179.3° | 179.8° |
O1 | C1 | N1 | C16 | 160.7° | 0.2° |
O1 | C1 | N2 | C3 | 0.3° | 0.2° |
C14 | C15 | C16 | N1 | 70.2° | 62.3° |
C14 | C15 | C16 | H9 | 121.0° | 120.1° |
C14 | C15 | C16 | H10 | 121.1° | 120.0° |
C14 | C15 | H9 | H10 | 116.7° | 119.8° |
C14 | C15 | C16 | H11 | 50.8° | 59.0° |
C14 | C15 | C16 | H12 | 168.9° | 176.5° |
C15 | C14 | C30 | H21 | 56.0° | 162.6° |
C15 | C14 | C30 | H22 | 64.1° | 77.4° |
C15 | C14 | C30 | H23 | 176.0° | 42.5° |
C8 | C3 | N2 | C1 | 0.1° | 0.3° |
C8 | C3 | N2 | C4 | 179.9° | 179.7° |
C8 | C3 | C4 | C5 | 0.0° | 0.4° |
C8 | C3 | C4 | H1 | 180.0° | 179.5° |
C3 | C8 | C7 | H3 | 179.9° | 178.9° |
C6 | C5 | C4 | C3 | 0.0° | 0.0° |
C6 | C5 | C4 | CL1 | 179.9° | 180.0° |
C6 | C5 | C4 | H1 | 180.0° | 179.9° |
C5 | C6 | C7 | H3 | 179.8° | 179.3° |
C1 | N1 | C16 | C15 | 156.2° | 148.5° |
N1 | C1 | N2 | C3 | 179.6° | 180.0° |
C1 | N1 | C11 | H4 | 33.1° | 22.1° |
C1 | N1 | C11 | H5 | 151.8° | 97.9° |
C1 | N1 | C16 | H11 | 35.3° | 90.2° |
C1 | N1 | C16 | H12 | 82.7° | 27.4° |
C16 | N1 | C1 | N2 | 18.6° | 180.0° |
N1 | C16 | C15 | H11 | 121.0° | 121.3° |
N1 | C16 | C15 | H12 | 121.0° | 121.2° |
C16 | N1 | C11 | H4 | 170.4° | 145.8° |
C16 | N1 | C11 | H5 | 51.7° | 25.8° |
N1 | C16 | C15 | H9 | 50.9° | 57.8° |
N1 | C16 | C15 | H10 | 168.8° | 177.7° |
N1 | C16 | H11 | H12 | 116.8° | 117.7° |
C1 | N2 | C3 | C4 | 179.7° | 180.0° |
C16 | C15 | C14 | H8 | 87.7° | 50.5° |
C16 | C15 | H9 | H10 | 116.7° | 119.9° |
C15 | C16 | H11 | H12 | 116.9° | 117.6° |
N2 | C3 | C4 | C5 | 179.9° | 179.9° |
N2 | C3 | C4 | H1 | 0.1° | 0.1° |
C3 | C4 | C5 | H1 | 180.0° | 179.9° |
C3 | C4 | C5 | CL1 | 180.0° | 180.0° |
C4 | C5 | C6 | H2 | 179.8° | 179.9° |
CL1 | C5 | C4 | H1 | 0.0° | 0.0° |
CL1 | C5 | C6 | H2 | 0.1° | 0.0° |
H2 | C6 | C7 | H3 | 0.2° | 0.8° |
H4 | C11 | C12 | H6 | 35.2° | 79.4° |
H4 | C11 | C12 | H7 | 82.8° | 39.5° |
H5 | C11 | C12 | H6 | 153.9° | 40.5° |
H5 | C11 | C12 | H7 | 35.8° | 159.4° |
H8 | C14 | C15 | H9 | 151.3° | 170.6° |
H8 | C14 | C15 | H10 | 33.4° | 69.6° |
H8 | C14 | C30 | H21 | 60.4° | 77.4° |
H8 | C14 | C30 | H22 | 179.6° | 42.5° |
H8 | C14 | C30 | H23 | 59.6° | 162.5° |
H9 | C15 | C16 | H11 | 171.9° | 179.1° |
H9 | C15 | C16 | H12 | 70.1° | 63.4° |
H10 | C15 | C16 | H11 | 70.3° | 61.0° |
H10 | C15 | C16 | H12 | 47.8° | 56.5° |
H13 | C21 | C22 | H14 | 0.4° | 0.1° |
H16 | C27 | C28 | H17 | 0.1° | 0.3° |
H18 | C29 | H19 | H20 | 120.0° | 120.1° |
H21 | C30 | H22 | H23 | 120.0° | 120.1° |