10O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C24 | O2 | sing | 1.43Å | 1.43Å | |
O2 | C20 | sing | 1.36Å | 1.39Å | |
C10 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
C10 | C9 | doub | 1.35Å | 1.41Å | Aromatic |
S1 | C5 | sing | 1.76Å | 1.71Å | Aromatic |
C17 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
C17 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
C20 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
C20 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
N6 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
C9 | C12 | sing | 1.48Å | 1.51Å | |
C9 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
C23 | C22 | doub | 1.39Å | 1.42Å | Aromatic |
C12 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
C6 | N3 | sing | 1.48Å | 1.46Å | |
C6 | C1 | sing | 1.55Å | 1.53Å | |
C5 | C8 | doub | 1.33Å | 1.45Å | Aromatic |
C5 | C1 | sing | 1.51Å | 1.52Å | |
C21 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
C11 | N3 | sing | 1.39Å | 1.38Å | |
C11 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
C22 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
N3 | C7 | sing | 1.47Å | 1.47Å | |
C1 | C2 | sing | 1.54Å | 1.54Å | |
C1 | N2 | sing | 1.47Å | 1.47Å | |
C14 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
C16 | C13 | sing | 1.43Å | 1.43Å | |
C2 | C7 | sing | 1.54Å | 1.53Å | |
C2 | C4 | sing | 1.49Å | 1.55Å | |
N2 | C3 | sing | 1.38Å | 1.38Å | |
C13 | N4 | trip | 1.14Å | 1.15Å | |
C4 | O1 | doub | 1.21Å | 1.23Å | |
C4 | N1 | sing | 1.34Å | 1.39Å | |
C3 | N1 | sing | 1.39Å | 1.39Å | |
C3 | N5 | doub | 1.30Å | 1.33Å | |
N1 | C15 | sing | 1.46Å | 1.49Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
N5 | H8 | sing | 0.97Å | 1.00Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C17 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H17 | sing | 1.08Å | 1.08Å | |
C22 | H18 | sing | 1.08Å | 1.08Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C24 | 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) |
C24 | O2 | C20 | 114.8° | 117.0° |
O2 | C24 | H20 | 109.5° | 109.5° |
O2 | C24 | H21 | 109.4° | 109.4° |
O2 | C24 | H22 | 109.5° | 109.5° |
O2 | C20 | N6 | 120.3° | 119.6° |
O2 | C20 | C23 | 118.0° | 119.7° |
S1 | C10 | C9 | 111.6° | 109.5° |
C10 | S1 | C5 | 95.0° | 91.2° |
S1 | C10 | H7 | 124.2° | 125.2° |
C10 | C9 | C12 | 125.4° | 122.8° |
C10 | C9 | C8 | 111.2° | 114.5° |
C9 | C10 | H7 | 124.2° | 125.3° |
S1 | C5 | C8 | 108.2° | 109.9° |
S1 | C5 | C1 | 124.4° | 125.1° |
C19 | C17 | C12 | 121.3° | 120.1° |
C17 | C19 | C21 | 120.4° | 120.3° |
C19 | C17 | H14 | 119.3° | 120.0° |
C17 | C19 | H16 | 119.8° | 119.8° |
C17 | C12 | C9 | 121.6° | 120.0° |
C17 | C12 | C14 | 117.3° | 119.9° |
C12 | C17 | H14 | 119.3° | 119.9° |
N6 | C20 | C23 | 121.7° | 120.7° |
C20 | N6 | C11 | 121.2° | 121.6° |
C20 | C23 | C22 | 118.3° | 119.3° |
C20 | C23 | H19 | 120.9° | 120.3° |
C19 | C21 | C16 | 118.5° | 120.1° |
C21 | C19 | H16 | 119.8° | 119.9° |
C19 | C21 | H17 | 120.7° | 120.0° |
N6 | C11 | N3 | 115.7° | 119.7° |
N6 | C11 | C18 | 120.9° | 120.6° |
C12 | C9 | C8 | 123.4° | 122.8° |
C9 | C12 | C14 | 121.1° | 120.1° |
C9 | C8 | C5 | 113.9° | 115.0° |
C9 | C8 | H6 | 123.0° | 122.6° |
C23 | C22 | C18 | 119.8° | 118.6° |
C23 | C22 | H18 | 120.1° | 120.8° |
C22 | C23 | H19 | 120.8° | 120.4° |
C12 | C14 | C16 | 121.7° | 119.7° |
C12 | C14 | H10 | 119.2° | 120.2° |
N3 | C6 | C1 | 103.4° | 105.1° |
C6 | N3 | C11 | 121.1° | 111.0° |
C6 | N3 | C7 | 114.1° | 108.6° |
N3 | C6 | H2 | 111.0° | 110.3° |
N3 | C6 | H3 | 111.0° | 110.3° |
C6 | C1 | C5 | 113.3° | 112.8° |
C6 | C1 | C2 | 103.2° | 102.2° |
C6 | C1 | N2 | 108.6° | 108.1° |
C1 | C6 | H2 | 111.0° | 110.2° |
C1 | C6 | H3 | 111.0° | 110.3° |
C8 | C5 | C1 | 127.4° | 125.1° |
C5 | C8 | H6 | 123.0° | 122.5° |
C5 | C1 | C2 | 109.3° | 112.3° |
C5 | C1 | N2 | 111.7° | 112.1° |
C21 | C16 | C14 | 120.8° | 119.8° |
C21 | C16 | C13 | 120.4° | 120.1° |
C16 | C21 | H17 | 120.8° | 120.0° |
N3 | C11 | C18 | 123.5° | 119.7° |
C11 | N3 | C7 | 124.8° | 111.0° |
C11 | C18 | C22 | 118.1° | 119.2° |
C11 | C18 | H15 | 120.9° | 120.4° |
C22 | C18 | H15 | 120.9° | 120.4° |
C18 | C22 | H18 | 120.1° | 120.7° |
N3 | C7 | C2 | 102.4° | 107.4° |
N3 | C7 | H4 | 111.2° | 109.9° |
N3 | C7 | H5 | 111.2° | 109.9° |
C2 | C1 | N2 | 110.3° | 108.9° |
C1 | C2 | C7 | 105.6° | 103.8° |
C1 | C2 | C4 | 113.4° | 111.5° |
C1 | C2 | H1 | 108.2° | 110.2° |
C1 | N2 | C3 | 122.6° | 117.6° |
C1 | N2 | H23 | 118.7° | 121.2° |
C14 | C16 | C13 | 118.8° | 120.1° |
C16 | C14 | H10 | 119.1° | 120.1° |
C16 | C13 | N4 | 178.8° | 179.9° |
C7 | C2 | C4 | 113.0° | 110.3° |
C7 | C2 | H1 | 108.3° | 110.2° |
C2 | C7 | H4 | 111.2° | 109.8° |
C2 | C7 | H5 | 111.2° | 109.9° |
C2 | C4 | O1 | 119.8° | 118.1° |
C2 | C4 | N1 | 116.4° | 123.8° |
C4 | C2 | H1 | 108.1° | 110.6° |
N2 | C3 | N1 | 119.5° | 117.4° |
N2 | C3 | N5 | 119.9° | 121.3° |
C3 | N2 | H23 | 118.7° | 121.2° |
O1 | C4 | N1 | 123.8° | 118.1° |
C4 | N1 | C3 | 123.2° | 120.6° |
C4 | N1 | C15 | 117.6° | 119.7° |
N1 | C3 | N5 | 120.6° | 121.3° |
C3 | N1 | C15 | 119.2° | 119.7° |
C3 | N5 | H8 | 112.0° | 120.0° |
N1 | C15 | H11 | 109.5° | 109.5° |
N1 | C15 | H12 | 109.5° | 109.5° |
N1 | C15 | H13 | 109.5° | 109.5° |
H2 | C6 | H3 | 109.5° | 110.4° |
H4 | C7 | H5 | 109.5° | 109.9° |
H11 | C15 | H12 | 109.4° | 109.5° |
H11 | C15 | H13 | 109.5° | 109.4° |
H12 | C15 | H13 | 109.5° | 109.4° |
H20 | C24 | H21 | 109.5° | 109.5° |
H20 | C24 | H22 | 109.5° | 109.5° |
H21 | C24 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C24 | O2 | C20 | N6 | 0.0° | 0.0° |
C24 | O2 | C20 | C23 | 180.0° | 179.9° |
O2 | C24 | H20 | H21 | 120.0° | 120.0° |
O2 | C24 | H20 | H22 | 120.0° | 120.0° |
O2 | C24 | H21 | H22 | 120.0° | 120.0° |
O2 | C20 | N6 | C23 | 179.9° | 179.9° |
O2 | C20 | N6 | C11 | 179.9° | 179.9° |
O2 | C20 | C23 | C22 | 179.9° | 179.8° |
O2 | C20 | C23 | H19 | 0.1° | 0.1° |
C20 | O2 | C24 | H20 | 180.0° | 60.0° |
C20 | O2 | C24 | H21 | 60.0° | 60.0° |
C20 | O2 | C24 | H22 | 60.0° | 180.0° |
S1 | C10 | C9 | H7 | 180.0° | 179.8° |
S1 | C10 | C9 | C12 | 179.2° | 179.8° |
S1 | C10 | C9 | C8 | 0.1° | 0.2° |
C10 | S1 | C5 | C8 | 0.2° | 0.3° |
C10 | S1 | C5 | C1 | 179.8° | 180.0° |
C9 | C10 | S1 | C5 | 0.1° | 0.3° |
C10 | C9 | C12 | C17 | 6.7° | 179.7° |
C10 | C9 | C12 | C8 | 179.1° | 180.0° |
C10 | C9 | C12 | C14 | 174.1° | 0.0° |
C10 | C9 | C8 | C5 | 0.2° | 0.0° |
C10 | C9 | C8 | H6 | 179.8° | 180.0° |
S1 | C5 | C8 | C9 | 0.3° | 0.2° |
S1 | C5 | C1 | C6 | 40.9° | 84.5° |
S1 | C5 | C8 | C1 | 179.6° | 179.8° |
S1 | C5 | C1 | C2 | 73.5° | 30.3° |
S1 | C5 | C1 | N2 | 164.1° | 153.2° |
S1 | C5 | C8 | H6 | 179.7° | 179.8° |
C5 | S1 | C10 | H7 | 179.9° | 180.0° |
C19 | C17 | C12 | H14 | 180.0° | 180.0° |
C17 | C19 | C21 | H16 | 180.0° | 180.0° |
C19 | C17 | C12 | C9 | 179.5° | 180.0° |
C19 | C17 | C12 | C14 | 0.2° | 0.3° |
C17 | C19 | C21 | C16 | 0.0° | 0.3° |
C17 | C19 | C21 | H17 | 179.9° | 180.0° |
C12 | C17 | C19 | C21 | 0.1° | 0.0° |
C17 | C12 | C9 | C14 | 179.2° | 179.7° |
C17 | C12 | C9 | C8 | 172.4° | 0.3° |
C17 | C12 | C14 | C16 | 0.2° | 0.3° |
C17 | C12 | C14 | H10 | 179.8° | 179.7° |
C12 | C17 | C19 | H16 | 179.9° | 180.0° |
N6 | C20 | C23 | C22 | 0.0° | 0.3° |
C20 | N6 | C11 | N3 | 179.9° | 180.0° |
C20 | N6 | C11 | C18 | 0.0° | 0.3° |
N6 | C20 | C23 | H19 | 180.0° | 180.0° |
C23 | C20 | N6 | C11 | 0.0° | 0.0° |
C20 | C23 | C22 | H19 | 180.0° | 179.7° |
C20 | C23 | C22 | C18 | 0.1° | 0.3° |
C20 | C23 | C22 | H18 | 179.9° | 179.7° |
C19 | C21 | C16 | H17 | 180.0° | 179.7° |
C19 | C21 | C16 | C14 | 0.1° | 0.3° |
C19 | C21 | C16 | C13 | 179.9° | 179.7° |
C21 | C19 | C17 | H14 | 179.9° | 180.0° |
N6 | C11 | N3 | C6 | 3.3° | 0.5° |
N6 | C11 | N3 | C18 | 179.9° | 179.7° |
N6 | C11 | C18 | C22 | 0.1° | 0.3° |
N6 | C11 | N3 | C7 | 176.0° | 120.4° |
N6 | C11 | C18 | H15 | 179.9° | 179.7° |
C12 | C9 | C8 | C5 | 179.4° | 180.0° |
C9 | C12 | C14 | C16 | 179.4° | 180.0° |
C12 | C9 | C8 | H6 | 0.6° | 0.0° |
C12 | C9 | C10 | H7 | 0.8° | 0.0° |
C9 | C12 | C14 | H10 | 0.6° | 0.0° |
C9 | C12 | C17 | H14 | 0.5° | 0.1° |
C8 | C9 | C12 | C14 | 6.8° | 180.0° |
C9 | C8 | C5 | H6 | 180.0° | 180.0° |
C9 | C8 | C5 | C1 | 179.9° | 180.0° |
C8 | C9 | C10 | H7 | 179.9° | 180.0° |
C23 | C22 | C18 | C11 | 0.1° | 0.0° |
C23 | C22 | C18 | H18 | 180.0° | 179.9° |
C23 | C22 | C18 | H15 | 179.9° | 180.0° |
C12 | C14 | C16 | C21 | 0.0° | 0.0° |
C12 | C14 | C16 | H10 | 180.0° | 180.0° |
C12 | C14 | C16 | C13 | 180.0° | 180.0° |
C14 | C12 | C17 | H14 | 179.8° | 179.7° |
N3 | C6 | C1 | H2 | 119.0° | 118.9° |
N3 | C6 | C1 | H3 | 119.0° | 118.9° |
N3 | C6 | C1 | C5 | 147.4° | 155.8° |
C6 | N3 | C11 | C7 | 179.3° | 120.9° |
C6 | N3 | C11 | C18 | 176.8° | 179.2° |
N3 | C6 | C1 | C2 | 29.3° | 35.0° |
N3 | C6 | C1 | N2 | 87.8° | 79.7° |
C6 | N3 | C7 | C2 | 5.9° | 2.3° |
N3 | C6 | H2 | H3 | 122.8° | 122.2° |
C6 | N3 | C7 | H4 | 124.7° | 121.7° |
C6 | N3 | C7 | H5 | 113.0° | 117.2° |
C6 | C1 | C5 | C8 | 139.6° | 95.2° |
C6 | C1 | C5 | C2 | 114.5° | 114.8° |
C6 | C1 | C5 | N2 | 123.1° | 122.3° |
C1 | C6 | N3 | C11 | 165.5° | 145.8° |
C1 | C6 | N3 | C7 | 15.1° | 23.6° |
C6 | C1 | C2 | N2 | 115.9° | 114.2° |
C6 | C1 | C2 | C7 | 34.0° | 33.0° |
C6 | C1 | C2 | C4 | 158.2° | 151.8° |
C6 | C1 | N2 | C3 | 144.0° | 163.0° |
C6 | C1 | C2 | H1 | 81.9° | 85.0° |
C1 | C6 | H2 | H3 | 122.8° | 122.1° |
C6 | C1 | N2 | H23 | 36.0° | 16.9° |
C8 | C5 | C1 | C2 | 106.0° | 150.0° |
C8 | C5 | C1 | N2 | 16.4° | 27.1° |
C5 | C1 | C2 | N2 | 123.2° | 124.7° |
C5 | C1 | C2 | C7 | 154.8° | 154.1° |
C5 | C1 | C2 | C4 | 80.9° | 87.1° |
C5 | C1 | N2 | C3 | 90.3° | 72.0° |
C5 | C1 | C2 | H1 | 39.0° | 36.1° |
C5 | C1 | C6 | H2 | 93.6° | 36.9° |
C5 | C1 | C6 | H3 | 28.4° | 85.3° |
C1 | C5 | C8 | H6 | 0.1° | 0.1° |
C5 | C1 | N2 | H23 | 89.8° | 108.0° |
C21 | C16 | C14 | C13 | 180.0° | 179.9° |
C21 | C16 | C13 | N4 | 6.2° | 8.3° |
C21 | C16 | C14 | H10 | 180.0° | 180.0° |
C16 | C21 | C19 | H16 | 179.9° | 179.7° |
N3 | C11 | C18 | C22 | 179.9° | 180.0° |
C11 | N3 | C7 | C2 | 173.5° | 124.6° |
C11 | N3 | C6 | H2 | 46.4° | 27.0° |
C11 | N3 | C6 | H3 | 75.5° | 95.2° |
C11 | N3 | C7 | H4 | 54.7° | 116.0° |
C11 | N3 | C7 | H5 | 67.6° | 5.1° |
N3 | C11 | C18 | H15 | 0.1° | 0.0° |
C11 | C18 | C22 | H15 | 180.0° | 179.9° |
C18 | C11 | N3 | C7 | 3.8° | 59.9° |
C11 | C18 | C22 | H18 | 179.9° | 179.9° |
C18 | C22 | C23 | H19 | 179.9° | 180.0° |
N3 | C7 | C2 | C1 | 24.5° | 19.8° |
N3 | C7 | C2 | H4 | 118.8° | 119.5° |
N3 | C7 | C2 | H5 | 118.9° | 119.5° |
N3 | C7 | C2 | C4 | 149.0° | 139.4° |
N3 | C7 | C2 | H1 | 91.2° | 98.1° |
C7 | N3 | C6 | H2 | 134.2° | 95.3° |
C7 | N3 | C6 | H3 | 103.9° | 142.5° |
N3 | C7 | H4 | H5 | 123.3° | 121.1° |
C1 | C2 | C7 | C4 | 124.4° | 119.6° |
C1 | C2 | C7 | H1 | 115.8° | 118.0° |
C1 | C2 | C4 | H1 | 120.0° | 122.9° |
C2 | C1 | N2 | C3 | 31.5° | 52.8° |
C1 | C2 | C4 | O1 | 152.4° | 164.3° |
C1 | C2 | C4 | N1 | 27.0° | 15.6° |
C2 | C1 | C6 | H2 | 148.4° | 83.9° |
C2 | C1 | C6 | H3 | 89.7° | 154.0° |
C1 | C2 | C7 | H4 | 143.4° | 99.6° |
C1 | C2 | C7 | H5 | 94.3° | 139.3° |
C2 | C1 | N2 | H23 | 148.5° | 127.2° |
N2 | C1 | C2 | C7 | 81.9° | 81.2° |
N2 | C1 | C2 | C4 | 42.3° | 37.6° |
C1 | N2 | C3 | H23 | 180.0° | 180.0° |
C1 | N2 | C3 | N1 | 1.6° | 41.3° |
C1 | N2 | C3 | N5 | 178.9° | 138.6° |
N2 | C1 | C2 | H1 | 162.2° | 160.8° |
N2 | C1 | C6 | H2 | 31.2° | 161.4° |
N2 | C1 | C6 | H3 | 153.2° | 39.2° |
C14 | C16 | C13 | N4 | 173.7° | 171.7° |
C14 | C16 | C21 | H17 | 179.9° | 180.0° |
C13 | C16 | C14 | H10 | 0.1° | 0.0° |
C13 | C16 | C21 | H17 | 0.1° | 0.1° |
C7 | C2 | C4 | H1 | 119.9° | 122.2° |
C7 | C2 | C4 | O1 | 87.5° | 80.9° |
C7 | C2 | C4 | N1 | 93.1° | 99.2° |
C2 | C7 | H4 | H5 | 123.3° | 121.0° |
C2 | C4 | O1 | N1 | 179.3° | 179.9° |
C2 | C4 | N1 | C3 | 4.0° | 2.2° |
C2 | C4 | N1 | C15 | 175.8° | 177.7° |
C4 | C2 | C7 | H4 | 92.2° | 20.0° |
C4 | C2 | C7 | H5 | 30.1° | 101.1° |
N2 | C3 | N1 | C4 | 18.2° | 13.7° |
N2 | C3 | N1 | N5 | 179.5° | 179.9° |
N2 | C3 | N1 | C15 | 161.6° | 166.1° |
N2 | C3 | N5 | H8 | 179.5° | 180.0° |
O1 | C4 | N1 | C3 | 176.7° | 177.7° |
O1 | C4 | N1 | C15 | 3.5° | 2.4° |
O1 | C4 | C2 | H1 | 32.4° | 41.3° |
C4 | N1 | C3 | C15 | 179.8° | 179.9° |
C4 | N1 | C3 | N5 | 161.3° | 166.2° |
N1 | C4 | C2 | H1 | 147.0° | 138.6° |
C4 | N1 | C15 | H11 | 180.0° | 179.9° |
C4 | N1 | C15 | H12 | 60.0° | 60.1° |
C4 | N1 | C15 | H13 | 60.0° | 59.9° |
N1 | C3 | N5 | H8 | 0.0° | 0.0° |
C3 | N1 | C15 | H11 | 0.2° | 0.0° |
C3 | N1 | C15 | H12 | 119.8° | 120.1° |
C3 | N1 | C15 | H13 | 120.2° | 120.0° |
N1 | C3 | N2 | H23 | 178.4° | 138.6° |
N5 | C3 | N1 | C15 | 18.9° | 13.9° |
N5 | C3 | N2 | H23 | 1.1° | 41.4° |
N1 | C15 | H11 | H12 | 120.0° | 120.0° |
N1 | C15 | H11 | H13 | 120.0° | 120.0° |
N1 | C15 | H12 | H13 | 120.0° | 120.0° |
H1 | C2 | C7 | H4 | 27.6° | 142.4° |
H1 | C2 | C7 | H5 | 149.9° | 21.4° |
H11 | C15 | H12 | H13 | 120.0° | 119.9° |
H14 | C17 | C19 | H16 | 0.1° | 0.0° |
H15 | C18 | C22 | H18 | 0.1° | 0.0° |
H16 | C19 | C21 | H17 | 0.1° | 0.1° |
H18 | C22 | C23 | H19 | 0.1° | 0.0° |
H20 | C24 | H21 | H22 | 120.0° | 120.0° |