R9I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
C10 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | N2 | sing | 1.40Å | 1.42Å | |
N2 | C6 | sing | 1.35Å | 1.36Å | |
O2 | S | doub | 1.42Å | 1.42Å | |
C6 | C5 | sing | 1.51Å | 1.53Å | |
C6 | O4 | doub | 1.21Å | 1.23Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | N1 | sing | 1.47Å | 1.48Å | |
C5 | C16 | sing | 1.51Å | 1.52Å | |
O1 | C1 | doub | 1.21Å | 1.20Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C1 | O | sing | 1.34Å | 1.34Å | |
S | N1 | sing | 1.66Å | 1.60Å | |
S | O3 | doub | 1.42Å | 1.42Å | |
S | N | sing | 1.66Å | 1.60Å | |
C2 | N | sing | 1.47Å | 1.48Å | |
O | C | sing | 1.45Å | 1.45Å | |
N1 | C22 | sing | 1.47Å | 1.47Å | |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
N | C3 | sing | 1.46Å | 1.47Å | |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | CL | sing | 1.74Å | 1.74Å | |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.08Å | 1.08Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C3 | H13 | sing | 1.09Å | 1.10Å | |
C2 | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.09Å | 1.10Å | |
C | H16 | sing | 1.09Å | 1.10Å | |
C | H17 | sing | 1.09Å | 1.10Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
N2 | H19 | sing | 0.97Å | 1.00Å | |
C14 | H20 | sing | 1.08Å | 1.08Å | |
C12 | H21 | sing | 1.08Å | 1.08Å | |
C11 | H22 | sing | 1.08Å | 1.08Å | |
C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 120.5° | 119.5° |
C11 | C12 | C13 | 120.7° | 121.1° |
C11 | C12 | H21 | 119.7° | 119.4° |
C12 | C11 | H22 | 119.7° | 120.2° |
C11 | C10 | C9 | 123.0° | 122.0° |
C11 | C10 | C15 | 119.1° | 119.3° |
C10 | C11 | H22 | 119.7° | 120.3° |
C12 | C13 | C14 | 120.6° | 121.0° |
C12 | C13 | H5 | 119.7° | 119.5° |
C13 | C12 | H21 | 119.7° | 119.5° |
C10 | C9 | N3 | 124.1° | 120.2° |
C9 | C10 | C15 | 117.8° | 118.7° |
C10 | C9 | H23 | 118.0° | 119.9° |
C9 | N3 | C8 | 117.5° | 122.9° |
N3 | C9 | H23 | 118.0° | 119.9° |
C10 | C15 | C14 | 118.0° | 119.6° |
C10 | C15 | C7 | 118.2° | 118.2° |
C13 | C14 | C15 | 121.0° | 119.5° |
C14 | C13 | H5 | 119.7° | 119.5° |
C13 | C14 | H20 | 119.5° | 120.3° |
N3 | C8 | C7 | 125.5° | 121.6° |
N3 | C8 | H4 | 117.3° | 119.2° |
C14 | C15 | C7 | 123.8° | 122.2° |
C15 | C14 | H20 | 119.5° | 120.3° |
C15 | C7 | C8 | 116.9° | 118.4° |
C15 | C7 | N2 | 119.0° | 120.8° |
C8 | C7 | N2 | 123.9° | 120.8° |
C7 | C8 | H4 | 117.3° | 119.2° |
C7 | N2 | C6 | 128.0° | 120.0° |
C7 | N2 | H19 | 116.0° | 120.0° |
N2 | C6 | C5 | 114.7° | 120.0° |
N2 | C6 | O4 | 123.2° | 120.0° |
C6 | N2 | H19 | 116.0° | 120.0° |
O2 | S | N1 | 108.1° | 106.4° |
O2 | S | O3 | 120.8° | 123.1° |
O2 | S | N | 109.2° | 106.4° |
C5 | C6 | O4 | 122.1° | 120.0° |
C6 | C5 | C4 | 109.9° | 109.2° |
C6 | C5 | C16 | 109.8° | 109.2° |
C6 | C5 | H3 | 108.8° | 109.2° |
C5 | C4 | N1 | 112.5° | 107.9° |
C4 | C5 | C16 | 110.4° | 110.9° |
C5 | C4 | H1 | 108.7° | 109.8° |
C5 | C4 | H2 | 108.7° | 109.8° |
C4 | C5 | H3 | 108.8° | 109.2° |
C4 | N1 | S | 118.9° | 121.3° |
C4 | N1 | C22 | 116.1° | 117.3° |
N1 | C4 | H1 | 108.7° | 109.7° |
N1 | C4 | H2 | 108.7° | 109.8° |
C5 | C16 | C17 | 120.6° | 117.6° |
C5 | C16 | C21 | 119.9° | 122.9° |
C16 | C5 | H3 | 109.0° | 109.2° |
O1 | C1 | C2 | 125.0° | 120.0° |
O1 | C1 | O | 124.1° | 120.0° |
C2 | C1 | O | 110.8° | 120.0° |
C1 | C2 | N | 112.2° | 109.4° |
C1 | C2 | H14 | 108.8° | 109.4° |
C1 | C2 | H15 | 108.8° | 109.5° |
C1 | O | C | 116.8° | 117.0° |
N1 | S | O3 | 106.6° | 106.4° |
N1 | S | N | 102.3° | 107.2° |
S | N1 | C22 | 124.4° | 121.3° |
O3 | S | N | 108.3° | 106.4° |
S | N | C2 | 118.9° | 120.0° |
S | N | C3 | 117.7° | 120.0° |
C2 | N | C3 | 119.7° | 120.0° |
N | C2 | H14 | 108.8° | 109.5° |
N | C2 | H15 | 108.8° | 109.5° |
O | C | H16 | 109.5° | 109.5° |
O | C | H17 | 109.5° | 109.5° |
O | C | H18 | 109.5° | 109.5° |
N1 | C22 | C21 | 113.3° | 109.7° |
N1 | C22 | H8 | 108.5° | 109.4° |
N1 | C22 | H9 | 108.5° | 109.5° |
C17 | C16 | C21 | 119.4° | 119.5° |
C16 | C17 | C18 | 119.6° | 120.6° |
C16 | C17 | H6 | 120.2° | 119.7° |
C16 | C21 | C22 | 123.5° | 122.3° |
C16 | C21 | C20 | 119.1° | 119.9° |
C17 | C18 | CL | 119.3° | 120.1° |
C17 | C18 | C19 | 121.6° | 119.7° |
C18 | C17 | H6 | 120.2° | 119.7° |
N | C3 | H11 | 109.5° | 109.5° |
N | C3 | H12 | 109.5° | 109.5° |
N | C3 | H13 | 109.5° | 109.5° |
C22 | C21 | C20 | 117.4° | 117.8° |
C21 | C22 | H8 | 108.5° | 109.4° |
C21 | C22 | H9 | 108.5° | 109.4° |
C21 | C20 | C19 | 121.3° | 120.5° |
C21 | C20 | H7 | 119.4° | 119.7° |
CL | C18 | C19 | 119.1° | 120.2° |
C18 | C19 | C20 | 118.9° | 119.8° |
C18 | C19 | H10 | 120.5° | 120.1° |
C19 | C20 | H7 | 119.4° | 119.8° |
C20 | C19 | H10 | 120.6° | 120.1° |
H1 | C4 | H2 | 109.4° | 109.8° |
H8 | C22 | H9 | 109.5° | 109.4° |
H11 | C3 | H12 | 109.4° | 109.5° |
H11 | C3 | H13 | 109.5° | 109.4° |
H12 | C3 | H13 | 109.5° | 109.4° |
H14 | C2 | H15 | 109.5° | 109.5° |
H16 | C | H17 | 109.5° | 109.4° |
H16 | C | H18 | 109.5° | 109.5° |
H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H22 | 180.0° | 180.0° |
C11 | C12 | C13 | H21 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 176.8° | 180.0° |
C12 | C11 | C10 | C15 | 1.5° | 0.0° |
C11 | C12 | C13 | C14 | 0.7° | 0.0° |
C11 | C12 | C13 | H5 | 179.3° | 180.0° |
C10 | C11 | C12 | C13 | 0.5° | 0.0° |
C11 | C10 | C9 | C15 | 178.4° | 180.0° |
C11 | C10 | C9 | N3 | 178.0° | 180.0° |
C11 | C10 | C15 | C14 | 1.4° | 0.0° |
C11 | C10 | C15 | C7 | 179.8° | 180.0° |
C10 | C11 | C12 | H21 | 179.5° | 180.0° |
C11 | C10 | C9 | H23 | 2.1° | 0.0° |
C12 | C13 | C14 | H5 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.7° | 0.0° |
C12 | C13 | C14 | H20 | 179.2° | 180.0° |
C13 | C12 | C11 | H22 | 179.6° | 180.0° |
C10 | C9 | N3 | H23 | 180.0° | 180.0° |
C10 | C9 | N3 | C8 | 1.3° | 0.0° |
C9 | C10 | C15 | C14 | 177.0° | 180.0° |
C9 | C10 | C15 | C7 | 1.8° | 0.0° |
C9 | C10 | C11 | H22 | 3.1° | 0.0° |
N3 | C9 | C10 | C15 | 0.4° | 0.0° |
C9 | N3 | C8 | C7 | 0.0° | 0.0° |
C9 | N3 | C8 | H4 | 180.0° | 180.0° |
C10 | C15 | C14 | C13 | 0.3° | 0.0° |
C10 | C15 | C14 | C7 | 178.7° | 180.0° |
C10 | C15 | C7 | C8 | 2.9° | 0.0° |
C10 | C15 | C7 | N2 | 172.3° | 180.0° |
C10 | C15 | C14 | H20 | 179.7° | 180.0° |
C15 | C10 | C11 | H22 | 178.5° | 180.0° |
C15 | C10 | C9 | H23 | 179.6° | 180.0° |
C13 | C14 | C15 | H20 | 180.0° | 180.0° |
C13 | C14 | C15 | C7 | 179.0° | 180.0° |
C14 | C13 | C12 | H21 | 179.3° | 180.0° |
N3 | C8 | C7 | C15 | 2.1° | 0.0° |
N3 | C8 | C7 | H4 | 180.0° | 180.0° |
N3 | C8 | C7 | N2 | 172.8° | 180.0° |
C8 | N3 | C9 | H23 | 178.7° | 180.0° |
C14 | C15 | C7 | C8 | 175.8° | 180.0° |
C14 | C15 | C7 | N2 | 9.0° | 0.0° |
C15 | C14 | C13 | H5 | 179.3° | 180.0° |
C15 | C7 | C8 | N2 | 174.9° | 180.0° |
C15 | C7 | N2 | C6 | 97.2° | 171.5° |
C15 | C7 | C8 | H4 | 177.9° | 180.0° |
C15 | C7 | N2 | H19 | 82.8° | 8.4° |
C7 | C15 | C14 | H20 | 1.0° | 0.0° |
C8 | C7 | N2 | C6 | 77.7° | 8.5° |
C8 | C7 | N2 | H19 | 102.3° | 171.6° |
C7 | N2 | C6 | H19 | 180.0° | 179.9° |
C7 | N2 | C6 | C5 | 178.9° | 174.9° |
C7 | N2 | C6 | O4 | 1.6° | 5.0° |
N2 | C7 | C8 | H4 | 7.2° | 0.0° |
N2 | C6 | C5 | O4 | 179.5° | 179.9° |
N2 | C6 | C5 | C4 | 82.6° | 60.0° |
N2 | C6 | C5 | C16 | 155.6° | 178.6° |
N2 | C6 | C5 | H3 | 36.4° | 59.2° |
O2 | S | N1 | C4 | 16.6° | 2.0° |
O2 | S | N1 | O3 | 131.3° | 132.9° |
O2 | S | N1 | N | 115.1° | 113.5° |
O2 | S | O3 | N | 126.8° | 122.9° |
O2 | S | N | C2 | 18.7° | 157.3° |
O2 | S | N1 | C22 | 172.2° | 178.3° |
O2 | S | N | C3 | 139.8° | 22.7° |
C6 | C5 | C4 | C16 | 121.4° | 120.4° |
C6 | C5 | C4 | H3 | 119.1° | 119.3° |
C6 | C5 | C4 | N1 | 70.8° | 72.9° |
C6 | C5 | C16 | H3 | 119.1° | 119.3° |
C6 | C5 | C16 | C17 | 81.7° | 79.5° |
C6 | C5 | C16 | C21 | 94.3° | 100.4° |
C6 | C5 | C4 | H1 | 49.7° | 167.6° |
C6 | C5 | C4 | H2 | 168.7° | 46.7° |
C5 | C6 | N2 | H19 | 1.1° | 5.0° |
O4 | C6 | C5 | C4 | 96.9° | 120.0° |
O4 | C6 | C5 | C16 | 24.9° | 1.3° |
O4 | C6 | C5 | H3 | 144.1° | 120.7° |
O4 | C6 | N2 | H19 | 178.4° | 175.0° |
C5 | C4 | N1 | H1 | 120.5° | 119.6° |
C5 | C4 | N1 | H2 | 120.5° | 119.7° |
C4 | C5 | C16 | H3 | 119.5° | 120.4° |
C5 | C4 | N1 | S | 131.9° | 115.4° |
C5 | C4 | N1 | C22 | 56.3° | 64.3° |
C4 | C5 | C16 | C17 | 156.9° | 160.2° |
C4 | C5 | C16 | C21 | 27.2° | 19.9° |
C5 | C4 | H1 | H2 | 118.6° | 120.9° |
N1 | C4 | C5 | C16 | 50.6° | 47.5° |
C4 | N1 | S | C22 | 171.1° | 179.7° |
C4 | N1 | S | O3 | 114.6° | 134.9° |
C4 | N1 | S | N | 131.8° | 111.5° |
C4 | N1 | C22 | C21 | 33.4° | 44.3° |
N1 | C4 | H1 | H2 | 118.6° | 120.7° |
N1 | C4 | C5 | H3 | 170.2° | 167.9° |
C4 | N1 | C22 | H8 | 154.0° | 164.4° |
C4 | N1 | C22 | H9 | 87.2° | 75.8° |
C5 | C16 | C17 | C21 | 176.0° | 179.9° |
C5 | C16 | C17 | C18 | 173.1° | 179.5° |
C5 | C16 | C21 | C22 | 6.9° | 1.0° |
C5 | C16 | C21 | C20 | 173.8° | 179.3° |
C16 | C5 | C4 | H1 | 171.0° | 72.1° |
C16 | C5 | C4 | H2 | 69.9° | 167.1° |
C5 | C16 | C17 | H6 | 6.9° | 0.5° |
O1 | C1 | C2 | O | 177.3° | 179.9° |
O1 | C1 | C2 | N | 41.8° | 5.4° |
O1 | C1 | O | C | 15.2° | 0.1° |
O1 | C1 | C2 | H14 | 78.6° | 114.6° |
O1 | C1 | C2 | H15 | 162.3° | 125.4° |
C1 | C2 | N | S | 100.7° | 100.1° |
C1 | C2 | N | H14 | 120.4° | 119.9° |
C1 | C2 | N | H15 | 120.4° | 120.0° |
C2 | C1 | O | C | 162.2° | 180.0° |
C1 | C2 | N | C3 | 57.4° | 79.9° |
C1 | C2 | H14 | H15 | 118.7° | 120.0° |
O | C1 | C2 | N | 135.5° | 174.5° |
O | C1 | C2 | H14 | 104.1° | 65.5° |
O | C1 | C2 | H15 | 15.1° | 54.5° |
C1 | O | C | H16 | 180.0° | 180.0° |
C1 | O | C | H17 | 60.0° | 60.0° |
C1 | O | C | H18 | 60.0° | 59.9° |
N1 | S | O3 | N | 109.4° | 114.1° |
N1 | S | N | C2 | 95.7° | 89.1° |
N1 | S | N | C3 | 105.8° | 90.9° |
S | N1 | C22 | C21 | 155.2° | 135.4° |
S | N1 | C4 | H1 | 11.4° | 125.0° |
S | N1 | C4 | H2 | 107.7° | 4.2° |
S | N1 | C22 | H8 | 34.7° | 15.4° |
S | N1 | C22 | H9 | 84.2° | 104.5° |
O3 | S | N | C2 | 151.9° | 24.4° |
O3 | S | N1 | C22 | 56.5° | 45.4° |
O3 | S | N | C3 | 6.5° | 155.5° |
S | N | C2 | C3 | 158.0° | 180.0° |
N | S | N1 | C22 | 57.1° | 68.2° |
S | N | C3 | H11 | 180.0° | 93.9° |
S | N | C3 | H12 | 60.0° | 146.0° |
S | N | C3 | H13 | 60.0° | 26.0° |
S | N | C2 | H14 | 19.8° | 139.9° |
S | N | C2 | H15 | 139.0° | 19.9° |
C2 | N | C3 | H11 | 21.7° | 86.1° |
C2 | N | C3 | H12 | 98.3° | 34.0° |
C2 | N | C3 | H13 | 141.7° | 154.0° |
N | C2 | H14 | H15 | 118.8° | 120.0° |
O | C | H16 | H17 | 120.0° | 120.0° |
O | C | H16 | H18 | 120.0° | 120.1° |
O | C | H17 | H18 | 120.0° | 120.0° |
N1 | C22 | C21 | C16 | 8.8° | 11.2° |
N1 | C22 | C21 | H8 | 120.6° | 120.0° |
N1 | C22 | C21 | H9 | 120.6° | 120.1° |
N1 | C22 | C21 | C20 | 172.0° | 169.1° |
C22 | N1 | C4 | H1 | 176.7° | 55.3° |
C22 | N1 | C4 | H2 | 64.2° | 176.0° |
N1 | C22 | H8 | H9 | 118.2° | 119.9° |
C16 | C17 | C18 | H6 | 180.0° | 179.9° |
C17 | C16 | C21 | C22 | 177.1° | 179.1° |
C17 | C16 | C21 | C20 | 2.2° | 0.5° |
C16 | C17 | C18 | CL | 177.3° | 180.0° |
C16 | C17 | C18 | C19 | 1.2° | 0.0° |
C17 | C16 | C5 | H3 | 37.4° | 39.9° |
C21 | C16 | C17 | C18 | 2.9° | 0.4° |
C16 | C21 | C22 | C20 | 179.2° | 179.6° |
C16 | C21 | C20 | C19 | 0.2° | 0.2° |
C21 | C16 | C5 | H3 | 146.6° | 140.3° |
C21 | C16 | C17 | H6 | 177.1° | 179.7° |
C16 | C21 | C20 | H7 | 179.7° | 179.7° |
C16 | C21 | C22 | H8 | 129.4° | 131.2° |
C16 | C21 | C22 | H9 | 111.8° | 108.9° |
C17 | C18 | CL | C19 | 178.5° | 180.0° |
C17 | C18 | C19 | C20 | 1.2° | 0.3° |
C17 | C18 | C19 | H10 | 178.8° | 179.8° |
N | C3 | H11 | H12 | 120.0° | 120.1° |
N | C3 | H11 | H13 | 120.0° | 120.0° |
N | C3 | H12 | H13 | 120.0° | 120.0° |
C3 | N | C2 | H14 | 177.8° | 40.1° |
C3 | N | C2 | H15 | 63.0° | 160.1° |
C22 | C21 | C20 | C19 | 179.5° | 179.4° |
C22 | C21 | C20 | H7 | 0.5° | 0.6° |
C21 | C22 | H8 | H9 | 118.3° | 119.9° |
C21 | C20 | C19 | C18 | 1.9° | 0.1° |
C21 | C20 | C19 | H7 | 180.0° | 180.0° |
C20 | C21 | C22 | H8 | 51.4° | 49.1° |
C20 | C21 | C22 | H9 | 67.4° | 70.8° |
C21 | C20 | C19 | H10 | 178.0° | 179.9° |
CL | C18 | C19 | C20 | 179.7° | 179.8° |
CL | C18 | C17 | H6 | 2.7° | 0.0° |
CL | C18 | C19 | H10 | 0.3° | 0.2° |
C18 | C19 | C20 | H10 | 180.0° | 180.0° |
C19 | C18 | C17 | H6 | 178.8° | 180.0° |
C18 | C19 | C20 | H7 | 178.1° | 179.9° |
H1 | C4 | C5 | H3 | 69.4° | 48.3° |
H2 | C4 | C5 | H3 | 49.7° | 72.5° |
H5 | C13 | C14 | H20 | 0.7° | 0.0° |
H5 | C13 | C12 | H21 | 0.7° | 0.0° |
H7 | C20 | C19 | H10 | 2.0° | 0.1° |
H11 | C3 | H12 | H13 | 120.0° | 119.9° |
H16 | C | H17 | H18 | 120.0° | 120.0° |
H21 | C12 | C11 | H22 | 0.4° | 0.0° |