10V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
C10 | C7 | doub | 1.35Å | 1.41Å | Aromatic |
S1 | C9 | sing | 1.76Å | 1.70Å | Aromatic |
C23 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C7 | sing | 1.48Å | 1.51Å | |
C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
N6 | C21 | sing | 1.32Å | 1.37Å | Aromatic |
C24 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
C9 | C8 | doub | 1.33Å | 1.45Å | Aromatic |
C9 | C11 | sing | 1.51Å | 1.51Å | |
C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | C17 | sing | 1.43Å | 1.44Å | |
C15 | C11 | sing | 1.55Å | 1.54Å | |
C15 | N5 | sing | 1.48Å | 1.46Å | |
C21 | N5 | sing | 1.39Å | 1.41Å | |
C21 | C20 | doub | 1.40Å | 1.45Å | Aromatic |
C11 | C12 | sing | 1.54Å | 1.54Å | |
C11 | N2 | sing | 1.47Å | 1.48Å | |
N5 | C18 | sing | 1.47Å | 1.47Å | |
C19 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
C17 | N4 | trip | 1.14Å | 1.16Å | |
C12 | C18 | sing | 1.54Å | 1.52Å | |
C12 | C13 | sing | 1.49Å | 1.56Å | |
C20 | O2 | sing | 1.36Å | 1.41Å | |
N2 | C14 | sing | 1.37Å | 1.37Å | |
C13 | O1 | doub | 1.21Å | 1.23Å | |
C13 | N1 | sing | 1.34Å | 1.40Å | |
O2 | C25 | sing | 1.43Å | 1.42Å | |
C14 | N1 | sing | 1.38Å | 1.39Å | |
C14 | N3 | doub | 1.30Å | 1.33Å | |
N1 | C16 | sing | 1.47Å | 1.50Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
N3 | H8 | sing | 0.97Å | 1.00Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H18 | sing | 1.08Å | 1.08Å | |
C24 | H19 | sing | 1.08Å | 1.08Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C6 | C5 | 121.4° | 120.2° |
C6 | C1 | C2 | 120.2° | 120.3° |
C6 | C1 | H1 | 119.9° | 119.9° |
C1 | C6 | H4 | 119.3° | 119.9° |
C6 | C5 | C7 | 122.4° | 120.1° |
C6 | C5 | C4 | 117.3° | 119.9° |
C5 | C6 | H4 | 119.3° | 119.9° |
C1 | C2 | C3 | 118.5° | 120.1° |
C2 | C1 | H1 | 119.9° | 119.8° |
C1 | C2 | H2 | 120.8° | 120.0° |
S1 | C10 | C7 | 111.8° | 109.6° |
C10 | S1 | C9 | 94.9° | 91.2° |
S1 | C10 | H6 | 124.1° | 125.2° |
C10 | C7 | C5 | 125.4° | 122.8° |
C10 | C7 | C8 | 110.8° | 114.4° |
C7 | C10 | H6 | 124.1° | 125.2° |
S1 | C9 | C8 | 108.5° | 109.9° |
S1 | C9 | C11 | 124.3° | 125.0° |
N6 | C23 | C24 | 122.5° | 121.0° |
C23 | N6 | C21 | 120.8° | 121.7° |
N6 | C23 | H18 | 118.8° | 119.5° |
C23 | C24 | C19 | 118.2° | 119.3° |
C24 | C23 | H18 | 118.8° | 119.5° |
C23 | C24 | H19 | 120.9° | 120.3° |
C7 | C5 | C4 | 120.3° | 120.0° |
C5 | C7 | C8 | 123.8° | 122.8° |
C5 | C4 | C3 | 121.9° | 119.8° |
C5 | C4 | H3 | 119.1° | 120.2° |
C2 | C3 | C4 | 120.7° | 119.8° |
C2 | C3 | C17 | 120.8° | 120.1° |
C3 | C2 | H2 | 120.7° | 119.9° |
C7 | C8 | C9 | 114.1° | 115.0° |
C7 | C8 | H5 | 122.9° | 122.5° |
N6 | C21 | N5 | 115.9° | 119.8° |
N6 | C21 | C20 | 120.5° | 120.5° |
C24 | C19 | C20 | 120.9° | 118.5° |
C24 | C19 | H17 | 119.6° | 120.7° |
C19 | C24 | H19 | 120.9° | 120.3° |
C8 | C9 | C11 | 127.2° | 125.1° |
C9 | C8 | H5 | 122.9° | 122.5° |
C9 | C11 | C15 | 114.1° | 112.2° |
C9 | C11 | C12 | 109.4° | 112.3° |
C9 | C11 | N2 | 111.3° | 112.0° |
C4 | C3 | C17 | 118.5° | 120.1° |
C3 | C4 | H3 | 119.1° | 120.1° |
C3 | C17 | N4 | 178.3° | 179.9° |
C11 | C15 | N5 | 104.2° | 105.1° |
C15 | C11 | C12 | 104.6° | 102.2° |
C15 | C11 | N2 | 107.6° | 108.7° |
C11 | C15 | H10 | 110.8° | 110.4° |
C11 | C15 | H11 | 110.8° | 110.3° |
C15 | N5 | C21 | 122.4° | 111.0° |
C15 | N5 | C18 | 112.9° | 108.6° |
N5 | C15 | H10 | 110.8° | 110.3° |
N5 | C15 | H11 | 110.8° | 110.3° |
N5 | C21 | C20 | 123.6° | 119.7° |
C21 | N5 | C18 | 124.7° | 111.0° |
C21 | C20 | C19 | 117.2° | 119.0° |
C21 | C20 | O2 | 120.3° | 120.5° |
C12 | C11 | N2 | 109.6° | 108.9° |
C11 | C12 | C18 | 104.8° | 103.8° |
C11 | C12 | C13 | 114.6° | 111.5° |
C11 | C12 | H7 | 108.3° | 110.2° |
C11 | N2 | C14 | 123.8° | 118.3° |
C11 | N2 | H23 | 118.1° | 121.2° |
N5 | C18 | C12 | 104.2° | 107.4° |
N5 | C18 | H15 | 110.8° | 109.9° |
N5 | C18 | H16 | 110.8° | 110.0° |
C19 | C20 | O2 | 122.6° | 120.5° |
C20 | C19 | H17 | 119.6° | 120.8° |
C18 | C12 | C13 | 112.4° | 110.3° |
C18 | C12 | H7 | 108.5° | 110.3° |
C12 | C18 | H15 | 110.8° | 109.9° |
C12 | C18 | H16 | 110.8° | 109.8° |
C12 | C13 | O1 | 119.9° | 118.1° |
C12 | C13 | N1 | 116.6° | 123.8° |
C13 | C12 | H7 | 108.0° | 110.6° |
C20 | O2 | C25 | 121.0° | 117.0° |
N2 | C14 | N1 | 119.7° | 117.5° |
N2 | C14 | N3 | 119.4° | 121.2° |
C14 | N2 | H23 | 118.1° | 120.5° |
O1 | C13 | N1 | 123.4° | 118.1° |
C13 | N1 | C14 | 123.1° | 120.7° |
C13 | N1 | C16 | 116.1° | 119.7° |
O2 | C25 | H20 | 109.5° | 109.5° |
O2 | C25 | H21 | 109.5° | 109.5° |
O2 | C25 | H22 | 109.4° | 109.4° |
N1 | C14 | N3 | 121.0° | 121.3° |
C14 | N1 | C16 | 120.8° | 119.6° |
C14 | N3 | H8 | 112.0° | 120.0° |
N1 | C16 | H12 | 109.5° | 109.4° |
N1 | C16 | H13 | 109.5° | 109.5° |
N1 | C16 | H14 | 109.5° | 109.4° |
H10 | C15 | H11 | 109.5° | 110.3° |
H12 | C16 | H13 | 109.5° | 109.5° |
H12 | C16 | H14 | 109.5° | 109.5° |
H13 | C16 | H14 | 109.4° | 109.5° |
H15 | C18 | H16 | 109.5° | 109.9° |
H20 | C25 | H21 | 109.5° | 109.5° |
H20 | C25 | H22 | 109.5° | 109.5° |
H21 | C25 | H22 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C6 | C5 | H4 | 180.0° | 179.6° |
C6 | C1 | C2 | H1 | 180.0° | 179.8° |
C1 | C6 | C5 | C7 | 179.9° | 179.8° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C6 | C1 | C2 | C3 | 0.0° | 0.2° |
C6 | C1 | C2 | H2 | 180.0° | 179.8° |
C5 | C6 | C1 | C2 | 0.0° | 0.5° |
C6 | C5 | C7 | C10 | 10.9° | 179.9° |
C6 | C5 | C7 | C4 | 179.8° | 179.7° |
C6 | C5 | C7 | C8 | 168.9° | 0.3° |
C6 | C5 | C4 | C3 | 0.1° | 0.3° |
C5 | C6 | C1 | H1 | 180.0° | 179.7° |
C6 | C5 | C4 | H3 | 179.8° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C1 | C2 | C3 | C17 | 180.0° | 180.0° |
C2 | C1 | C6 | H4 | 180.0° | 180.0° |
S1 | C10 | C7 | H6 | 180.0° | 179.7° |
S1 | C10 | C7 | C5 | 180.0° | 179.9° |
S1 | C10 | C7 | C8 | 0.2° | 0.4° |
C10 | S1 | C9 | C8 | 0.0° | 0.2° |
C10 | S1 | C9 | C11 | 180.0° | 179.8° |
C7 | C10 | S1 | C9 | 0.1° | 0.3° |
C10 | C7 | C5 | C8 | 179.8° | 179.7° |
C10 | C7 | C5 | C4 | 168.9° | 0.3° |
C10 | C7 | C8 | C9 | 0.2° | 0.3° |
C10 | C7 | C8 | H5 | 179.8° | 179.7° |
S1 | C9 | C8 | C7 | 0.1° | 0.0° |
S1 | C9 | C8 | C11 | 180.0° | 180.0° |
S1 | C9 | C11 | C15 | 47.6° | 84.4° |
S1 | C9 | C11 | C12 | 69.2° | 30.0° |
S1 | C9 | C11 | N2 | 169.5° | 153.0° |
S1 | C9 | C8 | H5 | 179.9° | 180.0° |
C9 | S1 | C10 | H6 | 179.9° | 180.0° |
N6 | C23 | C24 | H18 | 180.0° | 179.3° |
N6 | C23 | C24 | C19 | 0.2° | 0.4° |
C23 | N6 | C21 | N5 | 179.9° | 179.5° |
C23 | N6 | C21 | C20 | 0.1° | 0.6° |
N6 | C23 | C24 | H19 | 179.8° | 180.0° |
C24 | C23 | N6 | C21 | 0.1° | 0.8° |
C23 | C24 | C19 | H19 | 180.0° | 179.6° |
C23 | C24 | C19 | C20 | 0.0° | 0.0° |
C23 | C24 | C19 | H17 | 180.0° | 179.8° |
C5 | C7 | C8 | C9 | 180.0° | 180.0° |
C7 | C5 | C4 | C3 | 179.9° | 180.0° |
C7 | C5 | C4 | H3 | 0.1° | 0.1° |
C7 | C5 | C6 | H4 | 0.1° | 0.2° |
C5 | C7 | C8 | H5 | 0.0° | 0.0° |
C5 | C7 | C10 | H6 | 0.0° | 0.2° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C4 | C5 | C7 | C8 | 11.3° | 180.0° |
C5 | C4 | C3 | H3 | 180.0° | 179.9° |
C5 | C4 | C3 | C17 | 179.9° | 180.0° |
C4 | C5 | C6 | H4 | 179.9° | 179.9° |
C2 | C3 | C4 | C17 | 180.0° | 180.0° |
C2 | C3 | C17 | N4 | 179.0° | 157.2° |
C3 | C2 | C1 | H1 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 179.9° | 179.9° |
C7 | C8 | C9 | H5 | 180.0° | 180.0° |
C7 | C8 | C9 | C11 | 179.9° | 180.0° |
C8 | C7 | C10 | H6 | 179.8° | 179.9° |
N6 | C21 | N5 | C15 | 33.1° | 0.1° |
N6 | C21 | N5 | C20 | 179.8° | 179.9° |
N6 | C21 | N5 | C18 | 145.2° | 120.8° |
N6 | C21 | C20 | C19 | 0.2° | 0.1° |
N6 | C21 | C20 | O2 | 179.9° | 179.9° |
C21 | N6 | C23 | H18 | 179.9° | 179.9° |
C24 | C19 | C20 | C21 | 0.2° | 0.2° |
C24 | C19 | C20 | H17 | 180.0° | 179.8° |
C24 | C19 | C20 | O2 | 179.9° | 179.8° |
C19 | C24 | C23 | H18 | 179.8° | 179.7° |
C8 | C9 | C11 | C15 | 132.5° | 95.6° |
C8 | C9 | C11 | C12 | 110.8° | 150.0° |
C8 | C9 | C11 | N2 | 10.5° | 27.0° |
C9 | C11 | C15 | C12 | 119.5° | 120.5° |
C9 | C11 | C15 | N2 | 124.0° | 124.5° |
C9 | C11 | C15 | N5 | 141.9° | 155.6° |
C9 | C11 | C12 | N2 | 122.3° | 124.7° |
C9 | C11 | C12 | C18 | 153.3° | 153.5° |
C9 | C11 | C12 | C13 | 82.9° | 87.7° |
C9 | C11 | N2 | C14 | 89.9° | 73.0° |
C11 | C9 | C8 | H5 | 0.1° | 0.0° |
C9 | C11 | C12 | H7 | 37.6° | 35.4° |
C9 | C11 | C15 | H10 | 22.7° | 36.6° |
C9 | C11 | C15 | H11 | 99.0° | 85.5° |
C9 | C11 | N2 | H23 | 90.1° | 107.3° |
C4 | C3 | C17 | N4 | 1.1° | 22.8° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C17 | C3 | C2 | H2 | 0.0° | 0.0° |
C17 | C3 | C4 | H3 | 0.1° | 0.1° |
C11 | C15 | N5 | H10 | 119.2° | 119.0° |
C11 | C15 | N5 | H11 | 119.1° | 118.9° |
C11 | C15 | N5 | C21 | 175.5° | 145.9° |
C15 | C11 | C12 | N2 | 115.1° | 114.9° |
C11 | C15 | N5 | C18 | 6.0° | 23.6° |
C15 | C11 | C12 | C18 | 30.7° | 33.1° |
C15 | C11 | C12 | C13 | 154.4° | 151.9° |
C15 | C11 | N2 | C14 | 144.4° | 162.5° |
C15 | C11 | C12 | H7 | 85.0° | 85.0° |
C11 | C15 | H10 | H11 | 122.4° | 122.2° |
C15 | C11 | N2 | H23 | 35.6° | 17.3° |
C15 | N5 | C21 | C18 | 178.3° | 120.9° |
C15 | N5 | C21 | C20 | 146.7° | 180.0° |
N5 | C15 | C11 | C12 | 22.4° | 35.1° |
N5 | C15 | C11 | N2 | 94.1° | 80.0° |
C15 | N5 | C18 | C12 | 13.2° | 2.3° |
N5 | C15 | H10 | H11 | 122.4° | 122.1° |
C15 | N5 | C18 | H15 | 132.3° | 121.7° |
C15 | N5 | C18 | H16 | 106.0° | 117.2° |
N5 | C21 | C20 | C19 | 180.0° | 180.0° |
C21 | N5 | C18 | C12 | 165.3° | 124.5° |
N5 | C21 | C20 | O2 | 0.1° | 0.0° |
C21 | N5 | C15 | H10 | 65.3° | 26.9° |
C21 | N5 | C15 | H11 | 56.4° | 95.2° |
C21 | N5 | C18 | H15 | 46.1° | 116.0° |
C21 | N5 | C18 | H16 | 75.6° | 5.1° |
C20 | C21 | N5 | C18 | 35.0° | 59.1° |
C21 | C20 | C19 | O2 | 179.9° | 180.0° |
C21 | C20 | O2 | C25 | 161.1° | 180.0° |
C21 | C20 | C19 | H17 | 179.8° | 180.0° |
C11 | C12 | C18 | N5 | 26.8° | 19.9° |
C11 | C12 | C18 | C13 | 125.1° | 119.6° |
C11 | C12 | C18 | H7 | 115.5° | 118.0° |
C11 | C12 | C13 | H7 | 120.7° | 122.9° |
C12 | C11 | N2 | C14 | 31.2° | 51.9° |
C11 | C12 | C13 | O1 | 155.2° | 164.3° |
C11 | C12 | C13 | N1 | 24.8° | 15.7° |
C12 | C11 | C15 | H10 | 96.7° | 83.9° |
C12 | C11 | C15 | H11 | 141.6° | 154.0° |
C11 | C12 | C18 | H15 | 145.9° | 99.6° |
C11 | C12 | C18 | H16 | 92.4° | 139.5° |
C12 | C11 | N2 | H23 | 148.8° | 127.9° |
N2 | C11 | C12 | C18 | 84.4° | 81.8° |
N2 | C11 | C12 | C13 | 39.3° | 37.0° |
C11 | N2 | C14 | H23 | 180.0° | 179.7° |
C11 | N2 | C14 | N1 | 4.5° | 40.4° |
C11 | N2 | C14 | N3 | 176.0° | 139.0° |
N2 | C11 | C12 | H7 | 159.9° | 160.1° |
N2 | C11 | C15 | H10 | 146.8° | 161.1° |
N2 | C11 | C15 | H11 | 25.1° | 38.9° |
N5 | C18 | C12 | H15 | 119.1° | 119.5° |
N5 | C18 | C12 | H16 | 119.2° | 119.6° |
N5 | C18 | C12 | C13 | 151.8° | 139.4° |
N5 | C18 | C12 | H7 | 88.7° | 98.1° |
C18 | N5 | C15 | H10 | 113.2° | 95.4° |
C18 | N5 | C15 | H11 | 125.1° | 142.5° |
N5 | C18 | H15 | H16 | 122.5° | 121.1° |
C19 | C20 | O2 | C25 | 19.0° | 0.0° |
C20 | C19 | C24 | H19 | 180.0° | 179.6° |
C18 | C12 | C13 | H7 | 119.7° | 122.3° |
C18 | C12 | C13 | O1 | 85.3° | 80.9° |
C18 | C12 | C13 | N1 | 94.8° | 99.2° |
C12 | C18 | H15 | H16 | 122.5° | 120.9° |
C12 | C13 | O1 | N1 | 180.0° | 180.0° |
C12 | C13 | N1 | C14 | 3.5° | 2.2° |
C12 | C13 | N1 | C16 | 176.7° | 177.8° |
C13 | C12 | C18 | H15 | 89.0° | 20.0° |
C13 | C12 | C18 | H16 | 32.7° | 101.0° |
O2 | C20 | C19 | H17 | 0.1° | 0.0° |
C20 | O2 | C25 | H20 | 180.0° | 60.0° |
C20 | O2 | C25 | H21 | 60.0° | 60.0° |
C20 | O2 | C25 | H22 | 60.0° | 180.0° |
N2 | C14 | N1 | C13 | 14.9° | 13.3° |
N2 | C14 | N1 | N3 | 179.6° | 179.4° |
N2 | C14 | N1 | C16 | 165.3° | 166.7° |
N2 | C14 | N3 | H8 | 179.6° | 179.4° |
O1 | C13 | N1 | C14 | 176.5° | 177.7° |
O1 | C13 | N1 | C16 | 3.2° | 2.3° |
O1 | C13 | C12 | H7 | 34.5° | 41.4° |
C13 | N1 | C14 | C16 | 179.7° | 180.0° |
C13 | N1 | C14 | N3 | 164.6° | 166.1° |
N1 | C13 | C12 | H7 | 145.5° | 138.6° |
C13 | N1 | C16 | H12 | 180.0° | 90.0° |
C13 | N1 | C16 | H13 | 60.0° | 150.0° |
C13 | N1 | C16 | H14 | 60.0° | 30.0° |
O2 | C25 | H20 | H21 | 120.0° | 120.1° |
O2 | C25 | H20 | H22 | 120.0° | 119.9° |
O2 | C25 | H21 | H22 | 120.0° | 119.9° |
N1 | C14 | N3 | H8 | 0.0° | 0.0° |
C14 | N1 | C16 | H12 | 0.3° | 90.0° |
C14 | N1 | C16 | H13 | 120.3° | 30.0° |
C14 | N1 | C16 | H14 | 119.7° | 150.0° |
N1 | C14 | N2 | H23 | 175.5° | 139.3° |
N3 | C14 | N1 | C16 | 15.1° | 13.8° |
N3 | C14 | N2 | H23 | 4.0° | 41.3° |
N1 | C16 | H12 | H13 | 120.0° | 120.0° |
N1 | C16 | H12 | H14 | 120.0° | 119.9° |
N1 | C16 | H13 | H14 | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 0.0° | 0.1° |
H1 | C1 | C6 | H4 | 0.0° | 0.2° |
H7 | C12 | C18 | H15 | 30.4° | 142.4° |
H7 | C12 | C18 | H16 | 152.1° | 21.5° |
H12 | C16 | H13 | H14 | 120.0° | 120.0° |
H17 | C19 | C24 | H19 | 0.0° | 0.2° |
H18 | C23 | C24 | H19 | 0.2° | 0.7° |
H20 | C25 | H21 | H22 | 120.0° | 120.1° |