30O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | N1 | doub | 1.22Å | 1.22Å | |
C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
N1 | C22 | sing | 1.48Å | 1.41Å | |
N1 | O4 | sing | 1.22Å | 1.23Å | |
C24 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
O9 | S7 | doub | 1.42Å | 1.44Å | |
C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
O8 | S7 | doub | 1.42Å | 1.45Å | |
C28 | C1 | sing | 1.53Å | 1.53Å | |
S7 | N6 | sing | 1.66Å | 1.56Å | |
S7 | C10 | sing | 1.76Å | 1.60Å | |
C1 | N6 | sing | 1.47Å | 1.48Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
N6 | C18 | sing | 1.47Å | 1.46Å | |
C19 | C18 | sing | 1.51Å | 1.51Å | |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | N4 | sing | 1.35Å | 1.34Å | |
C2 | O3 | doub | 1.21Å | 1.46Å | |
N4 | O5 | sing | 1.42Å | 1.34Å | |
C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C17 | sing | 1.51Å | 1.51Å | |
C13 | F16 | sing | 1.35Å | 1.34Å | |
C21 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C23 | H3 | sing | 1.08Å | 1.08Å | |
C24 | H4 | sing | 1.08Å | 1.08Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.09Å | 1.10Å | |
N4 | H11 | sing | 0.97Å | 1.00Å | |
O5 | H12 | sing | 0.97Å | 0.95Å | |
C15 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | N1 | C22 | 120.8° | 120.0° |
O1 | N1 | O4 | 119.8° | 120.0° |
C24 | C23 | C22 | 120.8° | 120.0° |
C23 | C24 | C19 | 118.8° | 120.0° |
C24 | C23 | H3 | 119.6° | 120.0° |
C23 | C24 | H4 | 120.6° | 120.0° |
C23 | C22 | N1 | 121.0° | 120.0° |
C23 | C22 | C21 | 119.7° | 120.0° |
C22 | C23 | H3 | 119.6° | 120.0° |
C22 | N1 | O4 | 119.4° | 120.0° |
N1 | C22 | C21 | 119.3° | 120.0° |
C24 | C19 | C18 | 121.7° | 120.0° |
C24 | C19 | C20 | 120.7° | 120.0° |
C19 | C24 | H4 | 120.6° | 120.0° |
O9 | S7 | O8 | 109.8° | 123.2° |
O9 | S7 | N6 | 109.9° | 106.4° |
O9 | S7 | C10 | 111.6° | 106.4° |
C22 | C21 | C20 | 119.8° | 120.0° |
C22 | C21 | H1 | 120.1° | 120.0° |
O8 | S7 | N6 | 115.4° | 106.4° |
O8 | S7 | C10 | 110.1° | 106.4° |
C28 | C1 | N6 | 110.0° | 109.5° |
C28 | C1 | C2 | 107.0° | 109.5° |
C28 | C1 | H7 | 107.6° | 109.5° |
C1 | C28 | H8 | 109.5° | 109.5° |
C1 | C28 | H9 | 109.5° | 109.4° |
C1 | C28 | H10 | 109.5° | 109.5° |
N6 | S7 | C10 | 99.8° | 107.2° |
S7 | N6 | C1 | 127.2° | 120.0° |
S7 | N6 | C18 | 121.8° | 120.0° |
S7 | C10 | C15 | 119.0° | 120.0° |
S7 | C10 | C11 | 120.0° | 120.0° |
N6 | C1 | C2 | 116.1° | 109.4° |
C1 | N6 | C18 | 110.7° | 120.0° |
N6 | C1 | H7 | 108.2° | 109.4° |
C1 | C2 | N4 | 120.1° | 119.9° |
C1 | C2 | O3 | 125.9° | 120.0° |
C2 | C1 | H7 | 107.6° | 109.5° |
N6 | C18 | C19 | 117.2° | 109.5° |
N6 | C18 | H5 | 107.5° | 109.5° |
N6 | C18 | H6 | 107.5° | 109.5° |
C18 | C19 | C20 | 117.7° | 120.0° |
C19 | C18 | H5 | 107.5° | 109.5° |
C19 | C18 | H6 | 107.5° | 109.4° |
C19 | C20 | C21 | 120.2° | 120.0° |
C19 | C20 | H2 | 119.9° | 120.0° |
C20 | C21 | H1 | 120.1° | 120.0° |
C21 | C20 | H2 | 119.9° | 120.0° |
N4 | C2 | O3 | 113.9° | 120.0° |
C2 | N4 | O5 | 118.6° | 120.0° |
C2 | N4 | H11 | 120.7° | 120.0° |
O5 | N4 | H11 | 120.7° | 120.0° |
N4 | O5 | H12 | 109.5° | 114.0° |
C15 | C10 | C11 | 120.9° | 120.0° |
C10 | C15 | C14 | 119.0° | 120.0° |
C10 | C15 | H13 | 120.5° | 120.0° |
C10 | C11 | C12 | 119.7° | 120.0° |
C10 | C11 | H15 | 120.2° | 120.0° |
C15 | C14 | C13 | 120.1° | 120.0° |
C14 | C15 | H13 | 120.5° | 120.0° |
C15 | C14 | H14 | 119.9° | 120.1° |
C11 | C12 | C13 | 119.2° | 120.0° |
C11 | C12 | C17 | 119.9° | 120.0° |
C12 | C11 | H15 | 120.2° | 120.0° |
C14 | C13 | C12 | 121.0° | 119.9° |
C14 | C13 | F16 | 118.8° | 120.1° |
C13 | C14 | H14 | 120.0° | 120.0° |
C13 | C12 | C17 | 120.8° | 120.0° |
C12 | C13 | F16 | 120.2° | 120.0° |
C12 | C17 | H16 | 109.5° | 109.5° |
C12 | C17 | H17 | 109.4° | 109.5° |
C12 | C17 | H18 | 109.4° | 109.4° |
H5 | C18 | H6 | 109.4° | 109.5° |
H8 | C28 | H9 | 109.5° | 109.5° |
H8 | C28 | H10 | 109.4° | 109.5° |
H9 | C28 | H10 | 109.5° | 109.5° |
H16 | C17 | H17 | 109.5° | 109.5° |
H16 | C17 | H18 | 109.5° | 109.4° |
H17 | C17 | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | N1 | C22 | C23 | 0.1° | 0.0° |
O1 | N1 | C22 | O4 | 180.0° | 180.0° |
O1 | N1 | C22 | C21 | 180.0° | 180.0° |
C24 | C23 | C22 | H3 | 180.0° | 179.8° |
C24 | C23 | C22 | N1 | 179.8° | 180.0° |
C23 | C24 | C19 | H4 | 180.0° | 179.8° |
C24 | C23 | C22 | C21 | 0.4° | 0.0° |
C23 | C24 | C19 | C18 | 179.6° | 180.0° |
C23 | C24 | C19 | C20 | 0.4° | 0.6° |
C23 | C22 | N1 | C21 | 179.8° | 180.0° |
C23 | C22 | N1 | O4 | 179.8° | 180.0° |
C22 | C23 | C24 | C19 | 0.5° | 0.3° |
C23 | C22 | C21 | C20 | 0.1° | 0.1° |
C23 | C22 | C21 | H1 | 179.9° | 179.8° |
C22 | C23 | C24 | H4 | 179.5° | 180.0° |
N1 | C22 | C21 | C20 | 179.9° | 180.0° |
N1 | C22 | C21 | H1 | 0.1° | 0.3° |
N1 | C22 | C23 | H3 | 0.2° | 0.3° |
O4 | N1 | C22 | C21 | 0.0° | 0.0° |
C24 | C19 | C18 | N6 | 43.4° | 103.2° |
C24 | C19 | C18 | C20 | 179.3° | 179.4° |
C24 | C19 | C20 | C21 | 0.1° | 0.6° |
C24 | C19 | C20 | H2 | 179.9° | 179.5° |
C19 | C24 | C23 | H3 | 179.5° | 180.0° |
C24 | C19 | C18 | H5 | 77.7° | 136.8° |
C24 | C19 | C18 | H6 | 164.6° | 16.8° |
O9 | S7 | O8 | N6 | 124.8° | 123.0° |
O9 | S7 | O8 | C10 | 123.2° | 123.0° |
O9 | S7 | N6 | C10 | 117.4° | 113.5° |
O9 | S7 | N6 | C1 | 15.3° | 157.5° |
O9 | S7 | N6 | C18 | 171.7° | 22.5° |
O9 | S7 | C10 | C15 | 33.1° | 151.7° |
O9 | S7 | C10 | C11 | 150.3° | 28.0° |
C22 | C21 | C20 | C19 | 0.1° | 0.4° |
C22 | C21 | C20 | H1 | 180.0° | 179.7° |
C22 | C21 | C20 | H2 | 179.9° | 179.7° |
C21 | C22 | C23 | H3 | 179.6° | 179.8° |
O8 | S7 | N6 | C10 | 117.9° | 113.5° |
O8 | S7 | N6 | C1 | 140.0° | 24.6° |
O8 | S7 | N6 | C18 | 46.9° | 155.4° |
O8 | S7 | C10 | C15 | 155.2° | 18.7° |
O8 | S7 | C10 | C11 | 28.1° | 161.0° |
C28 | C1 | N6 | S7 | 135.2° | 122.6° |
C28 | C1 | N6 | C2 | 121.7° | 120.0° |
C28 | C1 | N6 | H7 | 117.3° | 120.0° |
C28 | C1 | C2 | H7 | 115.4° | 120.1° |
C28 | C1 | N6 | C18 | 51.1° | 57.4° |
C28 | C1 | C2 | N4 | 107.3° | 82.2° |
C28 | C1 | C2 | O3 | 70.7° | 97.9° |
C1 | C28 | H8 | H9 | 120.0° | 120.0° |
C1 | C28 | H8 | H10 | 120.0° | 120.0° |
C1 | C28 | H9 | H10 | 120.0° | 120.0° |
S7 | N6 | C1 | C18 | 173.7° | 180.0° |
S7 | N6 | C1 | C2 | 103.1° | 117.4° |
S7 | N6 | C18 | C19 | 59.6° | 93.9° |
N6 | S7 | C10 | C15 | 83.0° | 94.8° |
N6 | S7 | C10 | C11 | 93.6° | 85.5° |
S7 | N6 | C18 | H5 | 179.2° | 26.1° |
S7 | N6 | C18 | H6 | 61.5° | 146.1° |
S7 | N6 | C1 | H7 | 17.9° | 2.6° |
C10 | S7 | N6 | C1 | 102.1° | 89.0° |
C10 | S7 | N6 | C18 | 71.0° | 91.1° |
S7 | C10 | C15 | C11 | 176.6° | 179.7° |
S7 | C10 | C15 | C14 | 178.5° | 180.0° |
S7 | C10 | C11 | C12 | 178.2° | 179.7° |
S7 | C10 | C15 | H13 | 1.5° | 0.0° |
S7 | C10 | C11 | H15 | 1.9° | 0.0° |
N6 | C1 | C2 | H7 | 121.3° | 119.9° |
C1 | N6 | C18 | C19 | 126.2° | 86.0° |
N6 | C1 | C2 | N4 | 129.4° | 157.8° |
N6 | C1 | C2 | O3 | 52.6° | 22.1° |
C1 | N6 | C18 | H5 | 5.1° | 153.9° |
C1 | N6 | C18 | H6 | 112.6° | 33.9° |
N6 | C1 | C28 | H8 | 180.0° | 49.7° |
N6 | C1 | C28 | H9 | 60.0° | 169.7° |
N6 | C1 | C28 | H10 | 60.0° | 70.4° |
C2 | C1 | N6 | C18 | 70.6° | 62.7° |
C1 | C2 | N4 | O3 | 178.2° | 179.9° |
C1 | C2 | N4 | O5 | 172.5° | 180.0° |
C2 | C1 | C28 | H8 | 53.0° | 169.6° |
C2 | C1 | C28 | H9 | 67.0° | 70.4° |
C2 | C1 | C28 | H10 | 173.0° | 49.6° |
C1 | C2 | N4 | H11 | 7.5° | 0.1° |
N6 | C18 | C19 | H5 | 121.1° | 120.0° |
N6 | C18 | C19 | H6 | 121.1° | 120.0° |
N6 | C18 | C19 | C20 | 137.3° | 77.4° |
N6 | C18 | H5 | H6 | 116.5° | 120.0° |
C18 | N6 | C1 | H7 | 168.4° | 177.4° |
C18 | C19 | C20 | C21 | 179.4° | 180.0° |
C18 | C19 | C20 | H2 | 0.6° | 0.1° |
C18 | C19 | C24 | H4 | 0.4° | 0.3° |
C19 | C18 | H5 | H6 | 116.5° | 120.0° |
C19 | C20 | C21 | H2 | 180.0° | 179.9° |
C19 | C20 | C21 | H1 | 179.9° | 179.9° |
C20 | C19 | C24 | H4 | 179.6° | 179.7° |
C20 | C19 | C18 | H5 | 101.6° | 42.6° |
C20 | C19 | C18 | H6 | 16.2° | 162.6° |
C2 | N4 | O5 | H11 | 180.0° | 179.9° |
N4 | C2 | C1 | H7 | 8.1° | 37.9° |
C2 | N4 | O5 | H12 | 3.3° | 180.0° |
O3 | C2 | N4 | O5 | 5.7° | 0.1° |
O3 | C2 | C1 | H7 | 173.9° | 142.0° |
O3 | C2 | N4 | H11 | 174.3° | 180.0° |
C10 | C15 | C14 | H13 | 180.0° | 180.0° |
C15 | C10 | C11 | C12 | 1.6° | 0.6° |
C10 | C15 | C14 | C13 | 1.2° | 0.0° |
C10 | C15 | C14 | H14 | 178.8° | 180.0° |
C15 | C10 | C11 | H15 | 178.4° | 179.7° |
C11 | C10 | C15 | C14 | 1.9° | 0.3° |
C10 | C11 | C12 | H15 | 180.0° | 179.7° |
C10 | C11 | C12 | C13 | 0.6° | 0.6° |
C10 | C11 | C12 | C17 | 179.5° | 179.7° |
C11 | C10 | C15 | H13 | 178.1° | 179.7° |
C15 | C14 | C13 | H14 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.3° | 0.0° |
C15 | C14 | C13 | F16 | 179.8° | 180.0° |
C11 | C12 | C13 | C14 | 0.0° | 0.3° |
C11 | C12 | C13 | C17 | 179.8° | 179.7° |
C11 | C12 | C13 | F16 | 179.5° | 179.7° |
C11 | C12 | C17 | H16 | 89.9° | 89.8° |
C11 | C12 | C17 | H17 | 150.1° | 30.3° |
C11 | C12 | C17 | H18 | 30.1° | 150.3° |
C14 | C13 | C12 | F16 | 179.5° | 180.0° |
C14 | C13 | C12 | C17 | 179.8° | 180.0° |
C13 | C14 | C15 | H13 | 178.8° | 180.0° |
C12 | C13 | C14 | H14 | 179.7° | 180.0° |
C13 | C12 | C11 | H15 | 179.4° | 179.7° |
C13 | C12 | C17 | H16 | 89.9° | 89.9° |
C13 | C12 | C17 | H17 | 30.1° | 150.0° |
C13 | C12 | C17 | H18 | 150.1° | 30.0° |
C17 | C12 | C13 | F16 | 0.7° | 0.0° |
C17 | C12 | C11 | H15 | 0.5° | 0.0° |
C12 | C17 | H16 | H17 | 120.0° | 120.1° |
C12 | C17 | H16 | H18 | 120.0° | 120.0° |
C12 | C17 | H17 | H18 | 120.0° | 120.0° |
F16 | C13 | C14 | H14 | 0.2° | 0.0° |
H1 | C21 | C20 | H2 | 0.1° | 0.0° |
H3 | C23 | C24 | H4 | 0.5° | 0.2° |
H7 | C1 | C28 | H8 | 62.4° | 70.3° |
H7 | C1 | C28 | H9 | 177.6° | 49.7° |
H7 | C1 | C28 | H10 | 57.6° | 169.7° |
H8 | C28 | H9 | H10 | 119.9° | 120.0° |
H11 | N4 | O5 | H12 | 176.7° | 0.1° |
H13 | C15 | C14 | H14 | 1.2° | 0.0° |
H16 | C17 | H17 | H18 | 120.0° | 120.0° |