1C8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | sing | 1.53Å | 1.50Å | |
C13 | C8 | sing | 1.53Å | 1.53Å | |
C24 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
C24 | N20 | sing | 1.38Å | 1.30Å | Aromatic |
C23 | N22 | sing | 1.34Å | 1.33Å | Aromatic |
C19 | C18 | sing | 1.55Å | 1.52Å | |
C19 | C15 | sing | 1.54Å | 1.52Å | |
C11 | N10 | sing | 1.47Å | 1.46Å | |
C1 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
N6 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
N10 | C2 | sing | 1.40Å | 1.39Å | |
N10 | C9 | sing | 1.35Å | 1.42Å | |
C2 | C3 | doub | 1.40Å | 1.46Å | Aromatic |
O12 | C9 | doub | 1.21Å | 1.24Å | |
C9 | C8 | sing | 1.51Å | 1.47Å | |
C5 | N20 | sing | 1.39Å | 1.31Å | |
C5 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
N20 | C21 | sing | 1.37Å | 1.30Å | Aromatic |
C3 | N4 | sing | 1.33Å | 1.32Å | Aromatic |
C3 | N7 | sing | 1.38Å | 1.38Å | |
C18 | C17 | sing | 1.55Å | 1.52Å | |
C8 | N7 | sing | 1.47Å | 1.45Å | |
N7 | C15 | sing | 1.47Å | 1.45Å | |
N22 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
C15 | C16 | sing | 1.54Å | 1.51Å | |
C21 | C25 | sing | 1.48Å | 1.48Å | |
C17 | C16 | sing | 1.54Å | 1.51Å | |
C25 | N26 | sing | 1.33Å | 1.35Å | Aromatic |
C25 | C29 | doub | 1.35Å | 1.38Å | Aromatic |
N26 | C27 | doub | 1.29Å | 1.32Å | Aromatic |
C29 | S28 | sing | 1.76Å | 1.70Å | Aromatic |
C27 | S28 | sing | 1.71Å | 1.72Å | Aromatic |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C8 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C19 | H11 | sing | 1.09Å | 1.10Å | |
C19 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C18 | H14 | sing | 1.09Å | 1.10Å | |
C17 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C1 | H19 | sing | 1.08Å | 1.08Å | |
C24 | H20 | sing | 1.08Å | 1.08Å | |
C23 | H21 | sing | 1.08Å | 1.08Å | |
C29 | H22 | sing | 1.08Å | 1.08Å | |
C27 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C13 | C8 | 115.3° | 109.5° |
C14 | C13 | H5 | 108.0° | 109.5° |
C14 | C13 | H6 | 108.0° | 109.4° |
C13 | C14 | H7 | 109.5° | 109.5° |
C13 | C14 | H8 | 109.5° | 109.5° |
C13 | C14 | H9 | 109.4° | 109.5° |
C13 | C8 | C9 | 110.3° | 109.3° |
C13 | C8 | N7 | 105.9° | 109.4° |
C13 | C8 | H4 | 107.4° | 109.3° |
C8 | C13 | H5 | 108.0° | 109.5° |
C8 | C13 | H6 | 108.0° | 109.4° |
C23 | C24 | N20 | 105.4° | 107.0° |
C24 | C23 | N22 | 109.1° | 108.6° |
C23 | C24 | H20 | 127.3° | 126.5° |
C24 | C23 | H21 | 125.4° | 125.7° |
C24 | N20 | C5 | 120.8° | 126.6° |
C24 | N20 | C21 | 109.5° | 106.9° |
N20 | C24 | H20 | 127.3° | 126.5° |
C23 | N22 | C21 | 105.0° | 109.3° |
N22 | C23 | H21 | 125.4° | 125.7° |
C18 | C19 | C15 | 104.4° | 104.2° |
C19 | C18 | C17 | 109.0° | 102.8° |
C18 | C19 | H11 | 110.7° | 110.5° |
C18 | C19 | H12 | 110.7° | 110.5° |
C19 | C18 | H13 | 109.6° | 110.7° |
C19 | C18 | H14 | 109.6° | 110.8° |
C19 | C15 | N7 | 123.7° | 110.0° |
C19 | C15 | C16 | 109.8° | 106.6° |
C19 | C15 | H10 | 102.8° | 110.1° |
C15 | C19 | H11 | 110.7° | 110.5° |
C15 | C19 | H12 | 110.7° | 110.5° |
C11 | N10 | C2 | 120.0° | 120.8° |
C11 | N10 | C9 | 120.0° | 120.7° |
N10 | C11 | H1 | 109.5° | 109.5° |
N10 | C11 | H2 | 109.4° | 109.5° |
N10 | C11 | H3 | 109.5° | 109.5° |
N6 | C1 | C2 | 119.4° | 118.8° |
C1 | N6 | C5 | 121.8° | 121.0° |
N6 | C1 | H19 | 120.3° | 120.6° |
C1 | C2 | N10 | 123.0° | 121.1° |
C1 | C2 | C3 | 117.7° | 118.9° |
C2 | C1 | H19 | 120.3° | 120.6° |
N6 | C5 | N20 | 119.2° | 119.0° |
N6 | C5 | N4 | 121.8° | 122.1° |
C2 | N10 | C9 | 119.9° | 118.5° |
N10 | C2 | C3 | 119.3° | 120.0° |
N10 | C9 | O12 | 119.5° | 120.3° |
N10 | C9 | C8 | 122.0° | 119.4° |
C2 | C3 | N4 | 118.7° | 118.9° |
C2 | C3 | N7 | 121.5° | 120.4° |
O12 | C9 | C8 | 118.4° | 120.3° |
C9 | C8 | N7 | 116.3° | 110.2° |
C9 | C8 | H4 | 108.2° | 109.3° |
N20 | C5 | N4 | 118.9° | 118.9° |
C5 | N20 | C21 | 129.4° | 126.6° |
C5 | N4 | C3 | 120.6° | 120.4° |
N20 | C21 | N22 | 110.7° | 108.3° |
N20 | C21 | C25 | 128.1° | 125.9° |
N4 | C3 | N7 | 119.8° | 120.7° |
C3 | N7 | C8 | 121.0° | 112.4° |
C3 | N7 | C15 | 119.9° | 110.9° |
C18 | C17 | C16 | 107.8° | 104.2° |
C17 | C18 | H13 | 109.6° | 110.8° |
C17 | C18 | H14 | 109.6° | 110.7° |
C18 | C17 | H15 | 109.9° | 110.5° |
C18 | C17 | H16 | 109.9° | 110.5° |
C8 | N7 | C15 | 119.1° | 111.0° |
N7 | C8 | H4 | 108.5° | 109.3° |
N7 | C15 | C16 | 111.4° | 110.0° |
N7 | C15 | H10 | 103.5° | 110.0° |
N22 | C21 | C25 | 121.0° | 125.9° |
C15 | C16 | C17 | 106.2° | 106.6° |
C16 | C15 | H10 | 102.9° | 110.0° |
C15 | C16 | H17 | 110.3° | 110.0° |
C15 | C16 | H18 | 110.3° | 110.0° |
C21 | C25 | N26 | 119.6° | 123.0° |
C21 | C25 | C29 | 117.2° | 123.0° |
C16 | C17 | H15 | 109.9° | 110.4° |
C16 | C17 | H16 | 109.9° | 110.5° |
C17 | C16 | H17 | 110.3° | 110.0° |
C17 | C16 | H18 | 110.3° | 110.0° |
N26 | C25 | C29 | 123.2° | 114.0° |
C25 | N26 | C27 | 110.9° | 117.1° |
C25 | C29 | S28 | 99.9° | 107.8° |
C25 | C29 | H22 | 130.0° | 126.1° |
N26 | C27 | S28 | 107.9° | 110.6° |
N26 | C27 | H23 | 126.0° | 124.7° |
C29 | S28 | C27 | 98.1° | 90.5° |
S28 | C29 | H22 | 130.0° | 126.1° |
S28 | C27 | H23 | 126.0° | 124.7° |
H1 | C11 | H2 | 109.5° | 109.5° |
H1 | C11 | H3 | 109.5° | 109.5° |
H2 | C11 | H3 | 109.5° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.5° |
H7 | C14 | H8 | 109.5° | 109.5° |
H7 | C14 | H9 | 109.5° | 109.4° |
H8 | C14 | H9 | 109.5° | 109.4° |
H11 | C19 | H12 | 109.5° | 110.6° |
H13 | C18 | H14 | 109.4° | 110.8° |
H15 | C17 | H16 | 109.5° | 110.6° |
H17 | C16 | H18 | 109.5° | 110.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C13 | C8 | H5 | 120.8° | 120.0° |
C14 | C13 | C8 | H6 | 120.8° | 119.9° |
C14 | C13 | C8 | C9 | 68.4° | 62.3° |
C14 | C13 | C8 | N7 | 58.1° | 176.9° |
C14 | C13 | C8 | H4 | 173.9° | 57.3° |
C14 | C13 | H5 | H6 | 117.3° | 120.0° |
C13 | C14 | H7 | H8 | 120.0° | 120.1° |
C13 | C14 | H7 | H9 | 120.0° | 120.0° |
C13 | C14 | H8 | H9 | 120.0° | 120.0° |
C13 | C8 | C9 | N10 | 120.3° | 83.7° |
C13 | C8 | C9 | O12 | 59.3° | 96.5° |
C13 | C8 | C9 | N7 | 120.5° | 120.3° |
C13 | C8 | C9 | H4 | 117.2° | 119.6° |
C13 | C8 | N7 | C3 | 121.5° | 70.5° |
C13 | C8 | N7 | H4 | 115.0° | 119.6° |
C13 | C8 | N7 | C15 | 60.5° | 54.3° |
C8 | C13 | H5 | H6 | 117.4° | 120.0° |
C8 | C13 | C14 | H7 | 180.0° | 174.6° |
C8 | C13 | C14 | H8 | 60.0° | 54.5° |
C8 | C13 | C14 | H9 | 60.0° | 65.4° |
C23 | C24 | N20 | H20 | 180.0° | 179.9° |
C24 | C23 | N22 | H21 | 180.0° | 180.0° |
C23 | C24 | N20 | C5 | 177.8° | 180.0° |
C23 | C24 | N20 | C21 | 2.9° | 0.3° |
C24 | C23 | N22 | C21 | 1.2° | 0.3° |
N20 | C24 | C23 | N22 | 1.0° | 0.0° |
C24 | N20 | C5 | N6 | 36.7° | 130.7° |
C24 | N20 | C5 | C21 | 173.7° | 179.6° |
C24 | N20 | C5 | N4 | 139.3° | 49.3° |
C24 | N20 | C21 | N22 | 3.8° | 0.5° |
C24 | N20 | C21 | C25 | 179.2° | 179.8° |
N20 | C24 | C23 | H21 | 178.9° | 180.0° |
C23 | N22 | C21 | N20 | 3.0° | 0.5° |
C23 | N22 | C21 | C25 | 178.8° | 179.8° |
N22 | C23 | C24 | H20 | 178.9° | 180.0° |
C18 | C19 | C15 | H11 | 119.2° | 118.7° |
C18 | C19 | C15 | H12 | 119.2° | 118.6° |
C19 | C18 | C17 | H13 | 119.9° | 118.3° |
C19 | C18 | C17 | H14 | 119.9° | 118.4° |
C18 | C19 | C15 | N7 | 152.2° | 142.9° |
C18 | C19 | C15 | C16 | 17.3° | 23.7° |
C19 | C18 | C17 | C16 | 3.3° | 37.9° |
C18 | C19 | C15 | H10 | 91.7° | 95.7° |
C18 | C19 | H11 | H12 | 122.4° | 122.6° |
C19 | C18 | H13 | H14 | 120.2° | 123.3° |
C19 | C18 | C17 | H15 | 116.5° | 80.6° |
C19 | C18 | C17 | H16 | 123.0° | 156.7° |
C19 | C15 | N7 | C3 | 88.7° | 175.8° |
C15 | C19 | C18 | C17 | 12.4° | 38.0° |
C19 | C15 | N7 | C8 | 93.2° | 50.1° |
C19 | C15 | N7 | C16 | 134.3° | 117.2° |
C19 | C15 | N7 | H10 | 115.8° | 121.5° |
C19 | C15 | C16 | H10 | 108.9° | 119.4° |
C19 | C15 | C16 | C17 | 15.6° | 0.0° |
C15 | C19 | H11 | H12 | 122.3° | 122.6° |
C15 | C19 | C18 | H13 | 132.3° | 156.3° |
C15 | C19 | C18 | H14 | 107.6° | 80.3° |
C19 | C15 | C16 | H17 | 135.1° | 119.3° |
C19 | C15 | C16 | H18 | 103.9° | 119.2° |
C11 | N10 | C2 | C1 | 1.6° | 12.9° |
C11 | N10 | C2 | C9 | 176.7° | 180.0° |
C11 | N10 | C2 | C3 | 178.6° | 167.3° |
C11 | N10 | C9 | O12 | 1.4° | 5.8° |
C11 | N10 | C9 | C8 | 178.1° | 174.4° |
N10 | C11 | H1 | H2 | 120.0° | 120.0° |
N10 | C11 | H1 | H3 | 120.0° | 120.0° |
N10 | C11 | H2 | H3 | 120.0° | 120.0° |
N6 | C1 | C2 | H19 | 180.0° | 179.9° |
N6 | C1 | C2 | N10 | 177.9° | 179.2° |
N6 | C1 | C2 | C3 | 1.9° | 0.6° |
C1 | N6 | C5 | N20 | 177.4° | 179.5° |
C1 | N6 | C5 | N4 | 1.5° | 0.5° |
C2 | C1 | N6 | C5 | 0.9° | 0.2° |
C1 | C2 | N10 | C3 | 179.8° | 179.8° |
C1 | C2 | N10 | C9 | 178.3° | 167.1° |
C1 | C2 | C3 | N4 | 0.7° | 1.1° |
C1 | C2 | C3 | N7 | 179.5° | 177.2° |
N6 | C5 | N20 | N4 | 176.0° | 180.0° |
N6 | C5 | N20 | C21 | 149.6° | 49.0° |
N6 | C5 | N4 | C3 | 2.8° | 0.0° |
C5 | N6 | C1 | H19 | 179.2° | 179.9° |
C2 | N10 | C9 | O12 | 178.1° | 174.2° |
C2 | N10 | C9 | C8 | 1.4° | 5.6° |
N10 | C2 | C3 | N4 | 179.1° | 178.7° |
N10 | C2 | C3 | N7 | 0.7° | 3.1° |
C2 | N10 | C11 | H1 | 180.0° | 90.0° |
C2 | N10 | C11 | H2 | 60.0° | 150.0° |
C2 | N10 | C11 | H3 | 60.0° | 30.0° |
N10 | C2 | C1 | H19 | 2.1° | 0.9° |
C9 | N10 | C2 | C3 | 1.9° | 12.6° |
N10 | C9 | O12 | C8 | 179.6° | 179.8° |
N10 | C9 | C8 | N7 | 0.2° | 36.6° |
C9 | N10 | C11 | H1 | 3.3° | 90.0° |
C9 | N10 | C11 | H2 | 123.3° | 30.0° |
C9 | N10 | C11 | H3 | 116.7° | 150.0° |
N10 | C9 | C8 | H4 | 122.5° | 156.7° |
C2 | C3 | N4 | C5 | 1.6° | 0.8° |
C2 | C3 | N4 | N7 | 179.8° | 178.3° |
C2 | C3 | N7 | C8 | 1.0° | 35.4° |
C2 | C3 | N7 | C15 | 177.1° | 160.2° |
C3 | C2 | C1 | H19 | 178.1° | 179.3° |
O12 | C9 | C8 | N7 | 179.8° | 143.2° |
O12 | C9 | C8 | H4 | 57.9° | 23.1° |
C9 | C8 | N7 | C3 | 1.4° | 49.7° |
C9 | C8 | N7 | H4 | 122.1° | 120.2° |
C9 | C8 | N7 | C15 | 176.7° | 174.6° |
C9 | C8 | C13 | H5 | 52.4° | 57.7° |
C9 | C8 | C13 | H6 | 170.7° | 177.7° |
N20 | C5 | N4 | C3 | 178.6° | 180.0° |
C5 | N20 | C21 | N22 | 178.1° | 179.8° |
C5 | N20 | C21 | C25 | 6.5° | 0.1° |
C5 | N20 | C24 | H20 | 2.2° | 0.1° |
N4 | C5 | N20 | C21 | 34.4° | 131.0° |
C5 | N4 | C3 | N7 | 178.2° | 177.4° |
N20 | C21 | N22 | C25 | 175.7° | 179.8° |
N20 | C21 | C25 | N26 | 136.9° | 5.5° |
N20 | C21 | C25 | C29 | 45.0° | 174.1° |
C21 | N20 | C24 | H20 | 177.1° | 179.8° |
N4 | C3 | N7 | C8 | 179.2° | 146.4° |
N4 | C3 | N7 | C15 | 2.7° | 21.5° |
C3 | N7 | C8 | C15 | 178.1° | 124.8° |
C3 | N7 | C15 | C16 | 137.0° | 67.1° |
C3 | N7 | C8 | H4 | 123.5° | 169.9° |
C3 | N7 | C15 | H10 | 27.1° | 54.3° |
C18 | C17 | C16 | C15 | 7.4° | 23.6° |
C18 | C17 | C16 | H15 | 119.7° | 118.6° |
C18 | C17 | C16 | H16 | 119.7° | 118.7° |
C17 | C18 | C19 | H11 | 131.5° | 80.7° |
C17 | C18 | C19 | H12 | 106.8° | 156.6° |
C17 | C18 | H13 | H14 | 120.2° | 123.3° |
C18 | C17 | H15 | H16 | 120.8° | 122.6° |
C18 | C17 | C16 | H17 | 126.8° | 95.7° |
C18 | C17 | C16 | H18 | 112.1° | 142.9° |
C8 | N7 | C15 | C16 | 41.0° | 167.3° |
N7 | C8 | C13 | H5 | 179.0° | 63.1° |
N7 | C8 | C13 | H6 | 62.7° | 56.9° |
C8 | N7 | C15 | H10 | 151.0° | 71.3° |
N7 | C15 | C16 | H10 | 110.3° | 121.3° |
N7 | C15 | C16 | C17 | 156.3° | 119.3° |
C15 | N7 | C8 | H4 | 54.6° | 65.3° |
N7 | C15 | C19 | H11 | 88.7° | 24.2° |
N7 | C15 | C19 | H12 | 33.0° | 98.5° |
N7 | C15 | C16 | H17 | 84.2° | 121.4° |
N7 | C15 | C16 | H18 | 36.8° | 0.0° |
N22 | C21 | C25 | N26 | 48.2° | 174.2° |
N22 | C21 | C25 | C29 | 129.9° | 6.1° |
C21 | N22 | C23 | H21 | 178.9° | 179.7° |
C15 | C16 | C17 | H17 | 119.5° | 119.3° |
C15 | C16 | C17 | H18 | 119.5° | 119.3° |
C16 | C15 | C19 | H11 | 136.4° | 95.0° |
C16 | C15 | C19 | H12 | 101.9° | 142.3° |
C15 | C16 | C17 | H15 | 127.1° | 95.0° |
C15 | C16 | C17 | H16 | 112.4° | 142.2° |
C15 | C16 | H17 | H18 | 121.5° | 121.4° |
C21 | C25 | N26 | C29 | 177.9° | 179.7° |
C21 | C25 | N26 | C27 | 179.1° | 179.8° |
C21 | C25 | C29 | S28 | 178.9° | 180.0° |
C21 | C25 | C29 | H22 | 1.2° | 0.1° |
C17 | C16 | C15 | H10 | 93.4° | 119.4° |
C16 | C17 | C18 | H13 | 123.2° | 156.3° |
C16 | C17 | C18 | H14 | 116.7° | 80.4° |
C16 | C17 | H15 | H16 | 120.8° | 122.7° |
C17 | C16 | H17 | H18 | 121.5° | 121.4° |
N26 | C25 | C29 | S28 | 0.9° | 0.3° |
C25 | N26 | C27 | S28 | 0.8° | 0.5° |
N26 | C25 | C29 | H22 | 179.2° | 179.8° |
C25 | N26 | C27 | H23 | 179.2° | 179.7° |
C29 | C25 | N26 | C27 | 1.2° | 0.6° |
C25 | C29 | S28 | H22 | 180.0° | 179.9° |
C25 | C29 | S28 | C27 | 0.3° | 0.0° |
N26 | C27 | S28 | C29 | 0.3° | 0.3° |
N26 | C27 | S28 | H23 | 180.0° | 179.7° |
C29 | S28 | C27 | H23 | 179.7° | 180.0° |
C27 | S28 | C29 | H22 | 179.7° | 179.9° |
H1 | C11 | H2 | H3 | 120.0° | 120.0° |
H4 | C8 | C13 | H5 | 65.3° | 177.3° |
H4 | C8 | C13 | H6 | 53.0° | 62.7° |
H5 | C13 | C14 | H7 | 59.1° | 65.3° |
H5 | C13 | C14 | H8 | 60.9° | 174.6° |
H5 | C13 | C14 | H9 | 179.2° | 54.6° |
H6 | C13 | C14 | H7 | 59.2° | 54.7° |
H6 | C13 | C14 | H8 | 179.2° | 65.4° |
H6 | C13 | C14 | H9 | 60.9° | 174.6° |
H7 | C14 | H8 | H9 | 120.1° | 120.0° |
H10 | C15 | C19 | H11 | 27.4° | 145.6° |
H10 | C15 | C19 | H12 | 149.1° | 22.9° |
H10 | C15 | C16 | H17 | 26.1° | 0.1° |
H10 | C15 | C16 | H18 | 147.1° | 121.3° |
H11 | C19 | C18 | H13 | 108.5° | 37.6° |
H11 | C19 | C18 | H14 | 11.6° | 161.0° |
H12 | C19 | C18 | H13 | 13.2° | 85.1° |
H12 | C19 | C18 | H14 | 133.3° | 38.3° |
H13 | C18 | C17 | H15 | 3.5° | 37.7° |
H13 | C18 | C17 | H16 | 117.1° | 85.0° |
H14 | C18 | C17 | H15 | 123.6° | 161.0° |
H14 | C18 | C17 | H16 | 3.0° | 38.3° |
H15 | C17 | C16 | H17 | 113.4° | 145.7° |
H15 | C17 | C16 | H18 | 7.6° | 24.3° |
H16 | C17 | C16 | H17 | 7.1° | 23.0° |
H16 | C17 | C16 | H18 | 128.2° | 98.5° |
H20 | C24 | C23 | H21 | 1.1° | 0.1° |