V59
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C12 | C1 | sing | 1.51Å | 1.53Å | |
C13 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
N2 | C2 | doub | 1.29Å | 1.34Å | Aromatic |
N2 | N3 | sing | 1.38Å | 1.42Å | Aromatic |
N1 | C1 | sing | 1.35Å | 1.37Å | |
N1 | C2 | sing | 1.39Å | 1.37Å | |
C1 | O1 | doub | 1.21Å | 1.23Å | |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | S1 | sing | 1.76Å | 1.84Å | Aromatic |
N3 | C3 | doub | 1.30Å | 1.33Å | Aromatic |
C22 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C15 | O2 | sing | 1.36Å | 1.40Å | |
O2 | C16 | sing | 1.36Å | 1.41Å | |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | S1 | sing | 1.76Å | 1.84Å | Aromatic |
C3 | N4 | sing | 1.39Å | 1.32Å | |
C11 | C4 | sing | 1.55Å | 1.53Å | |
C11 | N5 | sing | 1.49Å | 1.46Å | |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C4 | N4 | sing | 1.47Å | 1.45Å | |
C4 | C5 | sing | 1.55Å | 1.52Å | |
C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | doub | 1.39Å | 1.36Å | Aromatic |
C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.54Å | 1.50Å | |
N5 | C7 | sing | 1.39Å | 1.38Å | |
N5 | C6 | sing | 1.48Å | 1.47Å | |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
C10 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
N7 | N6 | sing | 1.28Å | 1.35Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N4 | H2 | sing | 0.97Å | 1.00Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H13 | sing | 1.09Å | 1.10Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H20 | sing | 1.08Å | 1.08Å | |
C22 | H21 | sing | 1.08Å | 1.08Å | |
C23 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C12 | C1 | 115.7° | 109.5° |
C12 | C13 | C24 | 121.3° | 120.0° |
C12 | C13 | C14 | 120.5° | 120.0° |
C13 | C12 | H13 | 107.9° | 109.5° |
C13 | C12 | H14 | 107.9° | 109.5° |
C12 | C1 | N1 | 116.5° | 120.0° |
C12 | C1 | O1 | 122.1° | 120.0° |
C1 | C12 | H13 | 107.9° | 109.4° |
C1 | C12 | H14 | 107.9° | 109.5° |
C24 | C13 | C14 | 118.1° | 120.0° |
C13 | C24 | C23 | 120.8° | 120.2° |
C13 | C24 | H23 | 119.6° | 119.9° |
C13 | C14 | C15 | 120.9° | 120.0° |
C13 | C14 | H15 | 119.5° | 120.0° |
C24 | C23 | C22 | 120.7° | 120.0° |
C24 | C23 | H22 | 119.6° | 120.0° |
C23 | C24 | H23 | 119.6° | 119.9° |
C2 | N2 | N3 | 114.4° | 115.7° |
N2 | C2 | N1 | 122.2° | 125.4° |
N2 | C2 | S1 | 113.3° | 109.2° |
N2 | N3 | C3 | 112.7° | 115.5° |
C1 | N1 | C2 | 134.6° | 120.0° |
N1 | C1 | O1 | 121.1° | 120.0° |
C1 | N1 | H1 | 112.7° | 120.1° |
N1 | C2 | S1 | 124.5° | 125.4° |
C2 | N1 | H1 | 112.7° | 119.9° |
C23 | C22 | C15 | 119.0° | 119.9° |
C23 | C22 | H21 | 120.5° | 120.0° |
C22 | C23 | H22 | 119.6° | 120.0° |
C14 | C15 | C22 | 120.4° | 119.9° |
C14 | C15 | O2 | 123.2° | 120.1° |
C15 | C14 | H15 | 119.6° | 120.0° |
C2 | S1 | C3 | 85.3° | 90.4° |
N3 | C3 | S1 | 114.4° | 109.2° |
N3 | C3 | N4 | 123.5° | 125.4° |
C22 | C15 | O2 | 116.3° | 120.1° |
C15 | C22 | H21 | 120.5° | 120.0° |
C15 | O2 | C16 | 132.4° | 118.0° |
O2 | C16 | C17 | 116.3° | 120.1° |
O2 | C16 | C21 | 123.7° | 120.0° |
C17 | C16 | C21 | 120.0° | 119.9° |
C16 | C17 | C18 | 119.7° | 119.9° |
C16 | C17 | H16 | 120.2° | 120.0° |
C16 | C21 | C20 | 119.2° | 119.9° |
C16 | C21 | H20 | 120.4° | 120.0° |
C17 | C18 | C19 | 120.7° | 120.1° |
C18 | C17 | H16 | 120.2° | 120.0° |
C17 | C18 | H17 | 119.6° | 120.0° |
S1 | C3 | N4 | 122.1° | 125.4° |
C3 | N4 | C4 | 120.3° | 120.0° |
C3 | N4 | H2 | 106.7° | 120.1° |
C4 | C11 | N5 | 102.7° | 103.2° |
C11 | C4 | N4 | 113.1° | 110.8° |
C11 | C4 | C5 | 98.3° | 102.9° |
C11 | C4 | H3 | 110.0° | 110.9° |
C4 | C11 | H11 | 111.2° | 110.6° |
C4 | C11 | H12 | 111.2° | 110.6° |
C11 | N5 | C7 | 127.2° | 110.9° |
C11 | N5 | C6 | 109.4° | 105.8° |
N5 | C11 | H11 | 111.1° | 110.7° |
N5 | C11 | H12 | 111.1° | 110.7° |
C21 | C20 | C19 | 121.2° | 120.1° |
C21 | C20 | H19 | 119.4° | 120.0° |
C20 | C21 | H20 | 120.4° | 120.1° |
C18 | C19 | C20 | 119.2° | 120.1° |
C19 | C18 | H17 | 119.7° | 120.0° |
C18 | C19 | H18 | 120.4° | 120.0° |
N4 | C4 | C5 | 113.4° | 110.7° |
C4 | N4 | H2 | 106.7° | 120.0° |
N4 | C4 | H3 | 111.3° | 110.6° |
C4 | C5 | C6 | 101.7° | 105.1° |
C5 | C4 | H3 | 110.1° | 110.7° |
C4 | C5 | H4 | 111.4° | 110.3° |
C4 | C5 | H5 | 111.4° | 110.3° |
C20 | C19 | H18 | 120.4° | 119.9° |
C19 | C20 | H19 | 119.4° | 119.9° |
C9 | C8 | C7 | 118.5° | 117.9° |
C8 | C9 | C10 | 118.7° | 118.1° |
C9 | C8 | H8 | 120.7° | 121.1° |
C8 | C9 | H9 | 120.7° | 121.0° |
C8 | C7 | N5 | 122.1° | 120.1° |
C8 | C7 | N7 | 120.4° | 119.7° |
C7 | C8 | H8 | 120.7° | 121.0° |
C5 | C6 | N5 | 103.4° | 107.0° |
C6 | C5 | H4 | 111.4° | 110.3° |
C6 | C5 | H5 | 111.4° | 110.3° |
C5 | C6 | H6 | 111.0° | 109.9° |
C5 | C6 | H7 | 111.0° | 109.9° |
C7 | N5 | C6 | 123.3° | 111.0° |
N5 | C7 | N7 | 117.4° | 120.2° |
N5 | C6 | H6 | 111.0° | 109.9° |
N5 | C6 | H7 | 111.0° | 110.1° |
C9 | C10 | N6 | 121.5° | 120.0° |
C10 | C9 | H9 | 120.6° | 121.0° |
C9 | C10 | H10 | 119.3° | 120.0° |
C7 | N7 | N6 | 120.5° | 122.1° |
C10 | N6 | N7 | 120.4° | 122.3° |
N6 | C10 | H10 | 119.3° | 120.0° |
H4 | C5 | H5 | 109.5° | 110.3° |
H6 | C6 | H7 | 109.5° | 109.9° |
H11 | C11 | H12 | 109.5° | 110.8° |
H13 | C12 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C12 | C1 | H13 | 120.9° | 120.0° |
C13 | C12 | C1 | H14 | 120.9° | 120.0° |
C12 | C13 | C24 | C14 | 179.2° | 179.7° |
C12 | C13 | C24 | C23 | 178.9° | 179.7° |
C13 | C12 | C1 | N1 | 160.3° | 179.7° |
C13 | C12 | C1 | O1 | 25.2° | 0.0° |
C12 | C13 | C14 | C15 | 178.3° | 180.0° |
C13 | C12 | H13 | H14 | 117.2° | 120.0° |
C12 | C13 | C14 | H15 | 1.7° | 0.1° |
C12 | C13 | C24 | H23 | 1.1° | 0.0° |
C1 | C12 | C13 | C24 | 83.0° | 90.0° |
C1 | C12 | C13 | C14 | 96.3° | 89.7° |
C12 | C1 | N1 | O1 | 174.5° | 179.7° |
C12 | C1 | N1 | C2 | 113.7° | 179.7° |
C12 | C1 | N1 | H1 | 66.3° | 0.3° |
C1 | C12 | H13 | H14 | 117.1° | 120.0° |
C13 | C24 | C23 | H23 | 180.0° | 179.7° |
C13 | C24 | C23 | C22 | 0.2° | 0.6° |
C24 | C13 | C14 | C15 | 0.9° | 0.3° |
C24 | C13 | C12 | H13 | 38.0° | 30.0° |
C24 | C13 | C12 | H14 | 156.2° | 150.0° |
C24 | C13 | C14 | H15 | 179.1° | 179.8° |
C13 | C24 | C23 | H22 | 179.8° | 179.7° |
C14 | C13 | C24 | C23 | 0.3° | 0.6° |
C13 | C14 | C15 | H15 | 180.0° | 179.9° |
C13 | C14 | C15 | C22 | 1.4° | 0.0° |
C13 | C14 | C15 | O2 | 179.4° | 180.0° |
C14 | C13 | C12 | H13 | 142.8° | 150.3° |
C14 | C13 | C12 | H14 | 24.6° | 30.3° |
C14 | C13 | C24 | H23 | 179.7° | 179.7° |
C24 | C23 | C22 | H22 | 180.0° | 179.7° |
C24 | C23 | C22 | C15 | 0.7° | 0.3° |
C24 | C23 | C22 | H21 | 179.3° | 179.8° |
N2 | C2 | N1 | C1 | 152.9° | 0.3° |
N2 | C2 | N1 | S1 | 177.9° | 179.6° |
C2 | N2 | N3 | C3 | 0.9° | 0.0° |
N2 | C2 | S1 | C3 | 1.2° | 0.3° |
N2 | C2 | N1 | H1 | 27.1° | 179.7° |
N3 | N2 | C2 | N1 | 179.6° | 179.9° |
N3 | N2 | C2 | S1 | 1.5° | 0.3° |
N2 | N3 | C3 | S1 | 0.0° | 0.3° |
N2 | N3 | C3 | N4 | 180.0° | 179.9° |
C1 | N1 | C2 | H1 | 180.0° | 179.9° |
C1 | N1 | C2 | S1 | 29.2° | 180.0° |
N1 | C1 | C12 | H13 | 78.8° | 60.3° |
N1 | C1 | C12 | H14 | 39.4° | 59.7° |
C2 | N1 | C1 | O1 | 71.8° | 0.0° |
N1 | C2 | S1 | C3 | 179.2° | 180.0° |
O1 | C1 | N1 | H1 | 108.2° | 180.0° |
O1 | C1 | C12 | H13 | 95.7° | 120.0° |
O1 | C1 | C12 | H14 | 146.1° | 120.0° |
C23 | C22 | C15 | C14 | 1.3° | 0.0° |
C23 | C22 | C15 | H21 | 180.0° | 179.9° |
C23 | C22 | C15 | O2 | 179.5° | 180.0° |
C22 | C23 | C24 | H23 | 179.8° | 179.7° |
C14 | C15 | C22 | O2 | 179.2° | 180.0° |
C14 | C15 | O2 | C16 | 20.5° | 0.6° |
C14 | C15 | C22 | H21 | 178.7° | 179.9° |
C2 | S1 | C3 | N3 | 0.7° | 0.3° |
C2 | S1 | C3 | N4 | 179.3° | 179.9° |
S1 | C2 | N1 | H1 | 150.8° | 0.1° |
N3 | C3 | S1 | N4 | 180.0° | 179.8° |
N3 | C3 | N4 | C4 | 0.4° | 0.0° |
N3 | C3 | N4 | H2 | 121.9° | 179.9° |
C22 | C15 | O2 | C16 | 160.3° | 179.4° |
C22 | C15 | C14 | H15 | 178.6° | 180.0° |
C15 | C22 | C23 | H22 | 179.3° | 180.0° |
C15 | O2 | C16 | C17 | 158.5° | 89.9° |
C15 | O2 | C16 | C21 | 22.2° | 90.3° |
O2 | C15 | C14 | H15 | 0.6° | 0.1° |
O2 | C15 | C22 | H21 | 0.5° | 0.1° |
O2 | C16 | C17 | C21 | 179.3° | 179.8° |
O2 | C16 | C17 | C18 | 179.4° | 180.0° |
O2 | C16 | C21 | C20 | 179.3° | 179.6° |
O2 | C16 | C17 | H16 | 0.6° | 0.1° |
O2 | C16 | C21 | H20 | 0.8° | 0.1° |
C16 | C17 | C18 | H16 | 180.0° | 180.0° |
C17 | C16 | C21 | C20 | 1.5° | 0.6° |
C16 | C17 | C18 | C19 | 0.2° | 0.0° |
C16 | C17 | C18 | H17 | 179.7° | 180.0° |
C17 | C16 | C21 | H20 | 178.5° | 179.7° |
C21 | C16 | C17 | C18 | 1.3° | 0.2° |
C16 | C21 | C20 | H20 | 180.0° | 179.7° |
C16 | C21 | C20 | C19 | 0.6° | 0.7° |
C21 | C16 | C17 | H16 | 178.7° | 179.7° |
C16 | C21 | C20 | H19 | 179.4° | 179.7° |
C17 | C18 | C19 | H17 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.6° | 0.0° |
C17 | C18 | C19 | H18 | 179.4° | 180.0° |
S1 | C3 | N4 | C4 | 179.7° | 179.7° |
S1 | C3 | N4 | H2 | 58.2° | 0.2° |
C3 | N4 | C4 | C11 | 95.1° | 160.0° |
C3 | N4 | C4 | H2 | 121.5° | 179.9° |
C3 | N4 | C4 | C5 | 154.2° | 86.5° |
C3 | N4 | C4 | H3 | 29.4° | 36.6° |
C4 | C11 | N5 | H11 | 118.9° | 118.4° |
C4 | C11 | N5 | H12 | 118.9° | 118.4° |
C11 | C4 | N4 | C5 | 110.8° | 113.5° |
C11 | C4 | N4 | H3 | 124.4° | 123.4° |
C11 | C4 | C5 | H3 | 115.0° | 118.5° |
C11 | C4 | C5 | C6 | 48.4° | 21.9° |
C4 | C11 | N5 | C7 | 155.9° | 159.7° |
C4 | C11 | N5 | C6 | 21.2° | 39.2° |
C11 | C4 | N4 | H2 | 26.5° | 19.9° |
C11 | C4 | C5 | H4 | 167.2° | 97.0° |
C11 | C4 | C5 | H5 | 70.3° | 140.9° |
C4 | C11 | H11 | H12 | 123.2° | 123.0° |
N5 | C11 | C4 | N4 | 77.5° | 155.8° |
N5 | C11 | C4 | C5 | 42.4° | 37.4° |
C11 | N5 | C7 | C8 | 6.0° | 177.5° |
C11 | N5 | C6 | C5 | 9.4° | 25.3° |
C11 | N5 | C7 | C6 | 176.7° | 117.4° |
C11 | N5 | C7 | N7 | 172.2° | 2.7° |
N5 | C11 | C4 | H3 | 157.4° | 81.0° |
C11 | N5 | C6 | H6 | 109.6° | 94.0° |
C11 | N5 | C6 | H7 | 128.5° | 144.8° |
N5 | C11 | H11 | H12 | 123.1° | 123.2° |
C21 | C20 | C19 | C18 | 0.4° | 0.4° |
C21 | C20 | C19 | H19 | 180.0° | 179.6° |
C21 | C20 | C19 | H18 | 179.6° | 179.7° |
C18 | C19 | C20 | H18 | 180.0° | 180.0° |
C19 | C18 | C17 | H16 | 179.7° | 180.0° |
C18 | C19 | C20 | H19 | 179.6° | 180.0° |
N4 | C4 | C5 | H3 | 125.4° | 123.1° |
N4 | C4 | C5 | C6 | 71.2° | 140.3° |
N4 | C4 | C5 | H4 | 47.6° | 21.4° |
N4 | C4 | C5 | H5 | 170.1° | 100.7° |
N4 | C4 | C11 | H11 | 163.6° | 85.8° |
N4 | C4 | C11 | H12 | 41.4° | 37.3° |
C4 | C5 | C6 | H4 | 118.7° | 118.9° |
C4 | C5 | C6 | H5 | 118.7° | 118.9° |
C4 | C5 | C6 | N5 | 36.6° | 1.3° |
C5 | C4 | N4 | H2 | 84.3° | 93.6° |
C4 | C5 | H4 | H5 | 123.6° | 122.2° |
C4 | C5 | C6 | H6 | 82.5° | 118.1° |
C4 | C5 | C6 | H7 | 155.6° | 120.8° |
C5 | C4 | C11 | H11 | 76.5° | 155.8° |
C5 | C4 | C11 | H12 | 161.3° | 81.1° |
C20 | C19 | C18 | H17 | 179.4° | 180.0° |
C19 | C20 | C21 | H20 | 179.3° | 179.7° |
C9 | C8 | C7 | H8 | 180.0° | 180.0° |
C9 | C8 | C7 | N5 | 177.1° | 180.0° |
C8 | C9 | C10 | H9 | 180.0° | 179.9° |
C9 | C8 | C7 | N7 | 1.1° | 0.2° |
C8 | C9 | C10 | N6 | 1.1° | 0.0° |
C8 | C9 | C10 | H10 | 178.9° | 179.9° |
C8 | C7 | N5 | N7 | 178.2° | 179.8° |
C8 | C7 | N5 | C6 | 177.4° | 60.1° |
C7 | C8 | C9 | C10 | 1.3° | 0.0° |
C8 | C7 | N7 | N6 | 0.6° | 0.5° |
C7 | C8 | C9 | H9 | 178.8° | 179.9° |
C5 | C6 | N5 | C7 | 173.4° | 145.8° |
C5 | C6 | N5 | H6 | 119.0° | 119.3° |
C5 | C6 | N5 | H7 | 119.0° | 119.4° |
C6 | C5 | C4 | H3 | 163.4° | 96.6° |
C6 | C5 | H4 | H5 | 123.6° | 122.1° |
C5 | C6 | H6 | H7 | 122.8° | 121.1° |
N5 | C7 | N7 | N6 | 177.6° | 179.7° |
C7 | N5 | C6 | H6 | 67.6° | 26.5° |
C7 | N5 | C6 | H7 | 54.3° | 94.8° |
N5 | C7 | C8 | H8 | 2.9° | 0.0° |
C7 | N5 | C11 | H11 | 85.2° | 81.9° |
C7 | N5 | C11 | H12 | 36.9° | 41.3° |
C6 | N5 | C7 | N7 | 4.4° | 120.1° |
N5 | C6 | C5 | H4 | 155.3° | 120.1° |
N5 | C6 | C5 | H5 | 82.2° | 117.7° |
N5 | C6 | H6 | H7 | 122.8° | 121.3° |
C6 | N5 | C11 | H11 | 97.7° | 157.6° |
C6 | N5 | C11 | H12 | 140.1° | 79.2° |
C9 | C10 | N6 | H10 | 180.0° | 179.9° |
C9 | C10 | N6 | N7 | 0.6° | 0.3° |
C10 | C9 | C8 | H8 | 178.7° | 180.0° |
C7 | N7 | N6 | C10 | 0.4° | 0.6° |
N7 | C7 | C8 | H8 | 179.0° | 179.8° |
N6 | C10 | C9 | H9 | 178.9° | 179.9° |
N7 | N6 | C10 | H10 | 179.4° | 179.8° |
H2 | N4 | C4 | H3 | 150.9° | 143.3° |
H3 | C4 | C5 | H4 | 77.8° | 144.5° |
H3 | C4 | C5 | H5 | 44.7° | 22.3° |
H3 | C4 | C11 | H11 | 38.6° | 37.4° |
H3 | C4 | C11 | H12 | 83.7° | 160.5° |
H4 | C5 | C6 | H6 | 36.3° | 0.8° |
H4 | C5 | C6 | H7 | 85.7° | 120.3° |
H5 | C5 | C6 | H6 | 158.8° | 123.0° |
H5 | C5 | C6 | H7 | 36.9° | 1.8° |
H8 | C8 | C9 | H9 | 1.2° | 0.0° |
H9 | C9 | C10 | H10 | 1.0° | 0.0° |
H16 | C17 | C18 | H17 | 0.3° | 0.0° |
H17 | C18 | C19 | H18 | 0.5° | 0.0° |
H18 | C19 | C20 | H19 | 0.4° | 0.0° |
H19 | C20 | C21 | H20 | 0.7° | 0.1° |
H21 | C22 | C23 | H22 | 0.7° | 0.1° |
H22 | C23 | C24 | H23 | 0.2° | 0.0° |