96S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | C1 | sing | 1.53Å | 1.48Å | |
C3 | C4 | sing | 1.51Å | 1.51Å | |
C3 | C2 | sing | 1.51Å | 1.50Å | |
CL | C10 | sing | 1.74Å | 1.72Å | |
C10 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | N | sing | 1.46Å | 1.46Å | |
C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
C7 | O | sing | 1.36Å | 1.36Å | |
O | C8 | sing | 1.43Å | 1.42Å | |
C2 | N | sing | 1.39Å | 1.36Å | |
C2 | C11 | doub | 1.33Å | 1.34Å | |
N | C19 | sing | 1.35Å | 1.37Å | |
C11 | N1 | sing | 1.39Å | 1.34Å | |
C19 | O1 | doub | 1.22Å | 1.21Å | |
C19 | N1 | sing | 1.35Å | 1.35Å | |
N1 | C12 | sing | 1.47Å | 1.45Å | |
C12 | C13 | sing | 1.51Å | 1.49Å | |
C13 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
C13 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
N4 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
N2 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
C18 | C14 | doub | 1.41Å | 1.35Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C14 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
N3 | C15 | doub | 1.32Å | 1.32Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | CL1 | sing | 1.74Å | 1.73Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
C | H4 | sing | 1.09Å | 1.10Å | |
C | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
N4 | H8 | sing | 0.97Å | 1.00Å | |
C17 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C3 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.08Å | 1.08Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C6 | H19 | sing | 1.08Å | 1.08Å | |
C5 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C | C1 | N | 111.3° | 109.5° |
C | C1 | H1 | 109.0° | 109.5° |
C | C1 | H2 | 109.0° | 109.5° |
C1 | C | H3 | 109.5° | 109.5° |
C1 | C | H4 | 109.5° | 109.5° |
C1 | C | H5 | 109.5° | 109.5° |
C4 | C3 | C2 | 114.7° | 109.5° |
C3 | C4 | C10 | 121.5° | 119.9° |
C3 | C4 | C5 | 121.7° | 119.9° |
C4 | C3 | H13 | 108.1° | 109.5° |
C4 | C3 | H14 | 108.2° | 109.4° |
C3 | C2 | N | 122.8° | 126.0° |
C3 | C2 | C11 | 131.4° | 126.1° |
C2 | C3 | H13 | 108.1° | 109.5° |
C2 | C3 | H14 | 108.1° | 109.5° |
CL | C10 | C4 | 119.5° | 120.0° |
CL | C10 | C9 | 117.7° | 120.0° |
C4 | C10 | C9 | 122.6° | 120.0° |
C10 | C4 | C5 | 116.8° | 120.1° |
C10 | C9 | C7 | 119.2° | 120.0° |
C10 | C9 | H15 | 120.4° | 120.0° |
C4 | C5 | C6 | 121.5° | 120.1° |
C4 | C5 | H20 | 119.3° | 120.0° |
C9 | C7 | C6 | 119.9° | 119.9° |
C9 | C7 | O | 124.7° | 120.1° |
C7 | C9 | H15 | 120.4° | 120.0° |
C5 | C6 | C7 | 119.9° | 120.0° |
C5 | C6 | H19 | 120.0° | 120.1° |
C6 | C5 | H20 | 119.2° | 119.9° |
C1 | N | C2 | 127.5° | 126.0° |
C1 | N | C19 | 122.9° | 126.0° |
N | C1 | H1 | 109.0° | 109.5° |
N | C1 | H2 | 109.0° | 109.4° |
C6 | C7 | O | 115.2° | 120.1° |
C7 | C6 | H19 | 120.0° | 120.0° |
C7 | O | C8 | 118.9° | 117.0° |
O | C8 | H16 | 109.5° | 109.5° |
O | C8 | H17 | 109.5° | 109.5° |
O | C8 | H18 | 109.5° | 109.5° |
N | C2 | C11 | 105.7° | 107.9° |
C2 | N | C19 | 109.6° | 108.0° |
C2 | C11 | N1 | 110.3° | 107.9° |
C2 | C11 | H12 | 124.8° | 126.0° |
N | C19 | O1 | 126.7° | 125.9° |
N | C19 | N1 | 106.5° | 108.1° |
C11 | N1 | C19 | 107.9° | 108.0° |
C11 | N1 | C12 | 129.6° | 126.0° |
N1 | C11 | H12 | 124.8° | 126.1° |
O1 | C19 | N1 | 126.8° | 126.0° |
C19 | N1 | C12 | 122.4° | 126.0° |
N1 | C12 | C13 | 112.7° | 109.5° |
N1 | C12 | H6 | 108.7° | 109.4° |
N1 | C12 | H7 | 108.7° | 109.5° |
C12 | C13 | N4 | 122.6° | 124.9° |
C12 | C13 | N2 | 124.8° | 125.0° |
C13 | C12 | H6 | 108.7° | 109.5° |
C13 | C12 | H7 | 108.6° | 109.5° |
N4 | C13 | N2 | 112.5° | 110.1° |
C13 | N4 | C18 | 106.9° | 107.2° |
C13 | N4 | H8 | 126.6° | 126.4° |
C13 | N2 | C14 | 104.0° | 109.7° |
N4 | C18 | C14 | 105.4° | 106.1° |
N4 | C18 | C17 | 133.6° | 134.4° |
C18 | N4 | H8 | 126.6° | 126.3° |
N2 | C14 | C18 | 111.2° | 106.8° |
N2 | C14 | N3 | 126.3° | 133.3° |
C14 | C18 | C17 | 120.8° | 119.5° |
C18 | C14 | N3 | 122.5° | 120.0° |
C18 | C17 | C16 | 117.4° | 118.2° |
C18 | C17 | H9 | 121.3° | 120.9° |
C14 | N3 | C15 | 116.1° | 121.5° |
C17 | C16 | C15 | 117.2° | 119.5° |
C16 | C17 | H9 | 121.3° | 120.9° |
C17 | C16 | H10 | 121.4° | 120.3° |
N3 | C15 | C16 | 126.0° | 121.4° |
N3 | C15 | CL1 | 115.0° | 119.3° |
C16 | C15 | CL1 | 119.0° | 119.3° |
C15 | C16 | H10 | 121.4° | 120.2° |
H1 | C1 | H2 | 109.5° | 109.5° |
H3 | C | H4 | 109.5° | 109.4° |
H3 | C | H5 | 109.5° | 109.4° |
H4 | C | H5 | 109.5° | 109.5° |
H6 | C12 | H7 | 109.4° | 109.5° |
H13 | C3 | H14 | 109.5° | 109.5° |
H16 | C8 | H17 | 109.5° | 109.4° |
H16 | C8 | H18 | 109.4° | 109.4° |
H17 | C8 | H18 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C | C1 | N | H1 | 120.3° | 120.0° |
C | C1 | N | H2 | 120.3° | 120.0° |
C | C1 | N | C2 | 96.5° | 90.0° |
C | C1 | N | C19 | 84.4° | 89.9° |
C | C1 | H1 | H2 | 119.2° | 120.0° |
C1 | C | H3 | H4 | 120.0° | 120.0° |
C1 | C | H3 | H5 | 120.0° | 120.0° |
C1 | C | H4 | H5 | 120.0° | 120.0° |
C4 | C3 | C2 | H13 | 120.8° | 120.0° |
C4 | C3 | C2 | H14 | 120.8° | 120.0° |
C3 | C4 | C10 | CL | 6.1° | 0.0° |
C3 | C4 | C10 | C5 | 178.8° | 179.7° |
C3 | C4 | C10 | C9 | 177.8° | 180.0° |
C3 | C4 | C5 | C6 | 178.9° | 179.8° |
C4 | C3 | C2 | N | 168.1° | 85.0° |
C4 | C3 | C2 | C11 | 16.3° | 95.2° |
C4 | C3 | H13 | H14 | 117.6° | 120.0° |
C3 | C4 | C5 | H20 | 1.1° | 0.0° |
C2 | C3 | C4 | C10 | 105.3° | 79.7° |
C2 | C3 | C4 | C5 | 76.0° | 100.0° |
C3 | C2 | N | C1 | 5.3° | 0.0° |
C3 | C2 | N | C11 | 176.5° | 179.9° |
C3 | C2 | N | C19 | 175.4° | 180.0° |
C3 | C2 | C11 | N1 | 175.2° | 179.9° |
C3 | C2 | C11 | H12 | 4.8° | 0.1° |
C2 | C3 | H13 | H14 | 117.6° | 120.0° |
CL | C10 | C4 | C9 | 176.0° | 180.0° |
CL | C10 | C4 | C5 | 175.1° | 179.7° |
CL | C10 | C9 | C7 | 174.1° | 180.0° |
CL | C10 | C9 | H15 | 5.9° | 0.1° |
C4 | C10 | C9 | C7 | 2.0° | 0.0° |
C10 | C4 | C5 | C6 | 0.1° | 0.5° |
C10 | C4 | C3 | H13 | 15.4° | 160.3° |
C10 | C4 | C3 | H14 | 133.9° | 40.3° |
C4 | C10 | C9 | H15 | 178.0° | 180.0° |
C10 | C4 | C5 | H20 | 179.9° | 179.7° |
C9 | C10 | C4 | C5 | 0.9° | 0.3° |
C10 | C9 | C7 | H15 | 180.0° | 180.0° |
C10 | C9 | C7 | C6 | 2.0° | 0.0° |
C10 | C9 | C7 | O | 173.6° | 180.0° |
C4 | C5 | C6 | H20 | 180.0° | 179.8° |
C4 | C5 | C6 | C7 | 0.1° | 0.5° |
C5 | C4 | C3 | H13 | 163.3° | 20.0° |
C5 | C4 | C3 | H14 | 44.8° | 140.0° |
C4 | C5 | C6 | H19 | 179.9° | 179.8° |
C9 | C7 | C6 | C5 | 1.0° | 0.3° |
C9 | C7 | C6 | O | 176.0° | 179.9° |
C9 | C7 | O | C8 | 4.6° | 180.0° |
C9 | C7 | C6 | H19 | 179.0° | 180.0° |
C5 | C6 | C7 | H19 | 180.0° | 179.7° |
C5 | C6 | C7 | O | 175.0° | 179.8° |
C1 | N | C2 | C19 | 179.3° | 179.9° |
C1 | N | C2 | C11 | 178.1° | 179.8° |
C1 | N | C19 | O1 | 3.5° | 0.1° |
C1 | N | C19 | N1 | 178.4° | 179.8° |
N | C1 | H1 | H2 | 119.1° | 120.0° |
N | C1 | C | H3 | 180.0° | 60.0° |
N | C1 | C | H4 | 60.0° | 60.0° |
N | C1 | C | H5 | 60.0° | 180.0° |
C6 | C7 | O | C8 | 179.6° | 0.0° |
C6 | C7 | C9 | H15 | 178.0° | 179.9° |
C7 | C6 | C5 | H20 | 179.9° | 179.7° |
O | C7 | C9 | H15 | 6.4° | 0.0° |
C7 | O | C8 | H16 | 180.0° | 60.0° |
C7 | O | C8 | H17 | 60.0° | 60.0° |
C7 | O | C8 | H18 | 60.0° | 180.0° |
O | C7 | C6 | H19 | 5.0° | 0.1° |
O | C8 | H16 | H17 | 120.0° | 120.1° |
O | C8 | H16 | H18 | 120.0° | 120.0° |
O | C8 | H17 | H18 | 120.0° | 120.0° |
N | C2 | C11 | N1 | 0.9° | 0.0° |
C2 | N | C19 | O1 | 177.2° | 180.0° |
C2 | N | C19 | N1 | 0.9° | 0.2° |
C2 | N | C1 | H1 | 23.8° | 30.0° |
C2 | N | C1 | H2 | 143.3° | 150.0° |
N | C2 | C11 | H12 | 179.1° | 179.8° |
N | C2 | C3 | H13 | 47.4° | 35.0° |
N | C2 | C3 | H14 | 71.1° | 155.1° |
C11 | C2 | N | C19 | 1.1° | 0.1° |
C2 | C11 | N1 | H12 | 180.0° | 179.8° |
C2 | C11 | N1 | C19 | 0.3° | 0.1° |
C2 | C11 | N1 | C12 | 179.2° | 179.8° |
C11 | C2 | C3 | H13 | 137.1° | 144.9° |
C11 | C2 | C3 | H14 | 104.4° | 24.8° |
N | C19 | N1 | C11 | 0.4° | 0.2° |
N | C19 | O1 | N1 | 177.7° | 179.8° |
N | C19 | N1 | C12 | 179.9° | 179.8° |
C19 | N | C1 | H1 | 155.4° | 150.0° |
C19 | N | C1 | H2 | 35.9° | 30.0° |
C11 | N1 | C19 | O1 | 177.7° | 180.0° |
C11 | N1 | C19 | C12 | 179.5° | 180.0° |
C11 | N1 | C12 | C13 | 89.1° | 90.0° |
C11 | N1 | C12 | H6 | 150.4° | 29.9° |
C11 | N1 | C12 | H7 | 31.4° | 149.9° |
O1 | C19 | N1 | C12 | 1.8° | 0.1° |
C19 | N1 | C12 | C13 | 91.5° | 90.0° |
C19 | N1 | C12 | H6 | 29.0° | 150.0° |
C19 | N1 | C12 | H7 | 148.0° | 30.0° |
C19 | N1 | C11 | H12 | 179.7° | 179.9° |
N1 | C12 | C13 | H6 | 120.5° | 120.0° |
N1 | C12 | C13 | H7 | 120.5° | 120.0° |
N1 | C12 | C13 | N4 | 75.1° | 95.0° |
N1 | C12 | C13 | N2 | 102.5° | 85.3° |
N1 | C12 | H6 | H7 | 118.5° | 120.0° |
C12 | N1 | C11 | H12 | 0.8° | 0.0° |
C12 | C13 | N4 | N2 | 177.9° | 179.8° |
C12 | C13 | N4 | C18 | 177.3° | 180.0° |
C12 | C13 | N2 | C14 | 177.1° | 179.9° |
C13 | C12 | H6 | H7 | 118.5° | 120.0° |
C12 | C13 | N4 | H8 | 2.7° | 0.0° |
C13 | N4 | C18 | H8 | 180.0° | 180.0° |
N4 | C13 | N2 | C14 | 0.7° | 0.3° |
C13 | N4 | C18 | C14 | 0.2° | 0.0° |
C13 | N4 | C18 | C17 | 176.1° | 180.0° |
N4 | C13 | C12 | H6 | 164.4° | 25.0° |
N4 | C13 | C12 | H7 | 45.4° | 145.0° |
N2 | C13 | N4 | C18 | 0.6° | 0.2° |
C13 | N2 | C14 | C18 | 0.5° | 0.3° |
C13 | N2 | C14 | N3 | 177.2° | 179.9° |
N2 | C13 | C12 | H6 | 18.0° | 154.8° |
N2 | C13 | C12 | H7 | 137.0° | 34.7° |
N2 | C13 | N4 | H8 | 179.4° | 179.8° |
N4 | C18 | C14 | N2 | 0.2° | 0.2° |
N4 | C18 | C14 | C17 | 176.9° | 180.0° |
N4 | C18 | C14 | N3 | 177.7° | 180.0° |
N4 | C18 | C17 | C16 | 176.2° | 180.0° |
N4 | C18 | C17 | H9 | 3.8° | 0.0° |
N2 | C14 | C18 | N3 | 177.8° | 179.8° |
N2 | C14 | C18 | C17 | 177.1° | 179.8° |
N2 | C14 | N3 | C15 | 176.9° | 179.8° |
C14 | C18 | C17 | C16 | 0.3° | 0.0° |
C18 | C14 | N3 | C15 | 0.6° | 0.0° |
C14 | C18 | N4 | H8 | 179.8° | 180.0° |
C14 | C18 | C17 | H9 | 179.8° | 180.0° |
C17 | C18 | C14 | N3 | 0.7° | 0.0° |
C18 | C17 | C16 | H9 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.0° |
C17 | C18 | N4 | H8 | 3.9° | 0.0° |
C18 | C17 | C16 | H10 | 179.8° | 180.0° |
C14 | N3 | C15 | C16 | 0.0° | 0.0° |
C14 | N3 | C15 | CL1 | 179.6° | 180.0° |
C17 | C16 | C15 | N3 | 0.4° | 0.0° |
C17 | C16 | C15 | H10 | 180.0° | 180.0° |
C17 | C16 | C15 | CL1 | 180.0° | 179.9° |
N3 | C15 | C16 | CL1 | 179.6° | 180.0° |
N3 | C15 | C16 | H10 | 179.6° | 180.0° |
C15 | C16 | C17 | H9 | 179.7° | 180.0° |
CL1 | C15 | C16 | H10 | 0.1° | 0.0° |
H1 | C1 | C | H3 | 59.8° | 180.0° |
H1 | C1 | C | H4 | 60.3° | 60.0° |
H1 | C1 | C | H5 | 179.8° | 60.0° |
H2 | C1 | C | H3 | 59.7° | 60.0° |
H2 | C1 | C | H4 | 179.8° | 180.0° |
H2 | C1 | C | H5 | 60.3° | 60.0° |
H3 | C | H4 | H5 | 120.0° | 119.9° |
H9 | C17 | C16 | H10 | 0.2° | 0.0° |
H16 | C8 | H17 | H18 | 120.0° | 119.9° |
H19 | C6 | C5 | H20 | 0.1° | 0.0° |