971
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | N28 | sing | 1.47Å | 1.45Å | |
C29 | C30 | sing | 1.53Å | 1.51Å | |
N28 | C27 | sing | 1.47Å | 1.45Å | |
C30 | N25 | sing | 1.47Å | 1.44Å | |
C27 | C26 | sing | 1.53Å | 1.51Å | |
N25 | C26 | sing | 1.47Å | 1.43Å | |
N25 | C23 | sing | 1.39Å | 1.35Å | |
C22 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
C22 | C21 | sing | 1.39Å | 1.36Å | Aromatic |
C23 | N24 | sing | 1.32Å | 1.28Å | Aromatic |
C21 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
N24 | C19 | doub | 1.33Å | 1.29Å | Aromatic |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C3 | N2 | sing | 1.46Å | 1.45Å | |
C1 | N2 | sing | 1.47Å | 1.44Å | |
C4 | N5 | sing | 1.48Å | 1.44Å | |
C20 | C19 | sing | 1.39Å | 1.36Å | Aromatic |
N2 | C7 | sing | 1.34Å | 1.32Å | |
C19 | C18 | sing | 1.48Å | 1.46Å | |
C10 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
N5 | C9 | sing | 1.40Å | 1.34Å | |
N5 | C6 | sing | 1.47Å | 1.43Å | |
C7 | C6 | sing | 1.50Å | 1.47Å | |
C7 | O8 | doub | 1.21Å | 1.18Å | |
C18 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
C18 | N17 | doub | 1.31Å | 1.28Å | Aromatic |
C9 | N14 | sing | 1.33Å | 1.29Å | Aromatic |
C11 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
N17 | N15 | sing | 1.40Å | 1.35Å | Aromatic |
N14 | C13 | doub | 1.32Å | 1.28Å | Aromatic |
C12 | N15 | sing | 1.37Å | 1.33Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C4 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
N15 | H16 | sing | 0.97Å | 1.00Å | |
C20 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C26 | H15 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å | |
C27 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
N28 | H20 | sing | 1.01Å | 1.00Å | |
C29 | H22 | sing | 1.09Å | 1.10Å | |
C29 | H23 | sing | 1.09Å | 1.10Å | |
C30 | H24 | sing | 1.09Å | 1.10Å | |
C30 | H25 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N28 | C29 | C30 | 107.5° | 109.3° |
C29 | N28 | C27 | 108.8° | 110.9° |
C29 | N28 | H20 | 109.6° | 111.0° |
N28 | C29 | H22 | 110.0° | 109.4° |
N28 | C29 | H23 | 109.9° | 109.5° |
C29 | C30 | N25 | 106.1° | 109.4° |
C30 | C29 | H22 | 110.0° | 109.5° |
C30 | C29 | H23 | 110.0° | 109.5° |
C29 | C30 | H24 | 110.3° | 109.5° |
C29 | C30 | H25 | 110.3° | 109.5° |
N28 | C27 | C26 | 105.9° | 109.3° |
N28 | C27 | H18 | 110.3° | 109.5° |
N28 | C27 | H19 | 110.3° | 109.5° |
C27 | N28 | H20 | 109.6° | 111.0° |
C30 | N25 | C26 | 112.1° | 110.9° |
C30 | N25 | C23 | 113.9° | 111.0° |
N25 | C30 | H24 | 110.3° | 109.5° |
N25 | C30 | H25 | 110.3° | 109.5° |
C27 | C26 | N25 | 107.4° | 109.4° |
C27 | C26 | H15 | 110.0° | 109.5° |
C27 | C26 | H17 | 110.0° | 109.5° |
C26 | C27 | H18 | 110.4° | 109.5° |
C26 | C27 | H19 | 110.3° | 109.5° |
C26 | N25 | C23 | 110.7° | 111.0° |
N25 | C26 | H15 | 110.0° | 109.5° |
N25 | C26 | H17 | 110.0° | 109.5° |
N25 | C23 | C22 | 120.4° | 119.6° |
N25 | C23 | N24 | 116.9° | 119.6° |
C23 | C22 | C21 | 118.5° | 119.3° |
C22 | C23 | N24 | 122.7° | 120.7° |
C23 | C22 | H14 | 120.8° | 120.3° |
C22 | C21 | C20 | 117.4° | 118.6° |
C22 | C21 | H13 | 121.3° | 120.7° |
C21 | C22 | H14 | 120.7° | 120.3° |
C23 | N24 | C19 | 120.2° | 121.5° |
C21 | C20 | C19 | 120.2° | 119.2° |
C21 | C20 | H12 | 119.9° | 120.4° |
C20 | C21 | H13 | 121.3° | 120.7° |
N24 | C19 | C20 | 120.9° | 120.6° |
N24 | C19 | C18 | 120.4° | 119.7° |
C4 | C3 | N2 | 110.2° | 110.0° |
C3 | C4 | N5 | 103.9° | 108.6° |
C3 | C4 | H2 | 110.8° | 109.9° |
C3 | C4 | H3 | 110.9° | 109.5° |
C4 | C3 | H9 | 109.3° | 109.4° |
C4 | C3 | H10 | 109.3° | 109.4° |
C3 | N2 | C1 | 117.2° | 118.5° |
C3 | N2 | C7 | 124.9° | 123.0° |
N2 | C3 | H9 | 109.3° | 109.5° |
N2 | C3 | H10 | 109.3° | 109.2° |
C1 | N2 | C7 | 117.9° | 118.5° |
N2 | C1 | H6 | 109.5° | 109.5° |
N2 | C1 | H7 | 109.5° | 109.4° |
N2 | C1 | H8 | 109.5° | 109.5° |
C4 | N5 | C9 | 118.9° | 111.0° |
C4 | N5 | C6 | 112.7° | 109.9° |
N5 | C4 | H2 | 110.8° | 109.7° |
N5 | C4 | H3 | 110.9° | 109.6° |
C20 | C19 | C18 | 118.7° | 119.7° |
C19 | C20 | H12 | 119.9° | 120.4° |
N2 | C7 | C6 | 121.6° | 122.7° |
N2 | C7 | O8 | 120.6° | 118.6° |
C19 | C18 | C11 | 127.4° | 126.2° |
C19 | C18 | N17 | 124.2° | 126.2° |
C9 | C10 | C11 | 116.4° | 118.5° |
C10 | C9 | N5 | 121.0° | 119.4° |
C10 | C9 | N14 | 122.8° | 121.1° |
C9 | C10 | H1 | 121.8° | 120.7° |
C10 | C11 | C18 | 135.1° | 135.0° |
C10 | C11 | C12 | 119.7° | 118.7° |
C11 | C10 | H1 | 121.8° | 120.8° |
C9 | N5 | C6 | 113.7° | 111.1° |
N5 | C9 | N14 | 116.2° | 119.4° |
N5 | C6 | C7 | 104.0° | 110.0° |
N5 | C6 | H4 | 110.8° | 109.4° |
N5 | C6 | H5 | 110.8° | 109.4° |
C6 | C7 | O8 | 117.8° | 118.7° |
C7 | C6 | H4 | 110.8° | 109.4° |
C7 | C6 | H5 | 110.8° | 109.3° |
C11 | C18 | N17 | 108.4° | 107.6° |
C18 | C11 | C12 | 105.1° | 106.4° |
C18 | N17 | N15 | 109.6° | 110.0° |
C9 | N14 | C13 | 122.5° | 122.4° |
C11 | C12 | N15 | 107.3° | 106.8° |
C11 | C12 | C13 | 118.8° | 118.8° |
N17 | N15 | C12 | 109.5° | 109.3° |
N17 | N15 | H16 | 125.2° | 125.4° |
N14 | C13 | C12 | 119.9° | 120.5° |
N14 | C13 | H11 | 120.0° | 119.8° |
N15 | C12 | C13 | 133.9° | 134.5° |
C12 | N15 | H16 | 125.3° | 125.3° |
C12 | C13 | H11 | 120.1° | 119.7° |
H2 | C4 | H3 | 109.5° | 109.6° |
H4 | C6 | H5 | 109.5° | 109.3° |
H6 | C1 | H7 | 109.5° | 109.5° |
H6 | C1 | H8 | 109.5° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.5° |
H9 | C3 | H10 | 109.5° | 109.3° |
H15 | C26 | H17 | 109.5° | 109.5° |
H18 | C27 | H19 | 109.5° | 109.5° |
H22 | C29 | H23 | 109.5° | 109.5° |
H24 | C30 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N28 | C29 | C30 | H22 | 119.7° | 119.9° |
N28 | C29 | C30 | H23 | 119.7° | 120.0° |
C29 | N28 | C27 | H20 | 119.9° | 123.9° |
N28 | C29 | C30 | N25 | 61.3° | 58.4° |
C29 | N28 | C27 | C26 | 65.9° | 59.3° |
C29 | N28 | C27 | H18 | 53.6° | 179.3° |
C29 | N28 | C27 | H19 | 174.7° | 60.6° |
N28 | C29 | H22 | H23 | 120.9° | 120.0° |
N28 | C29 | C30 | H24 | 58.2° | 178.4° |
N28 | C29 | C30 | H25 | 179.3° | 61.6° |
C30 | C29 | N28 | C27 | 66.3° | 59.3° |
C29 | C30 | N25 | H24 | 119.5° | 119.9° |
C29 | C30 | N25 | H25 | 119.5° | 120.0° |
C29 | C30 | N25 | C26 | 61.9° | 59.3° |
C29 | C30 | N25 | C23 | 171.4° | 176.8° |
C30 | C29 | N28 | H20 | 173.8° | 176.8° |
C30 | C29 | H22 | H23 | 120.9° | 120.1° |
C29 | C30 | H24 | H25 | 121.6° | 120.0° |
N28 | C27 | C26 | H18 | 119.4° | 120.0° |
N28 | C27 | C26 | H19 | 119.4° | 119.9° |
N28 | C27 | C26 | N25 | 62.4° | 58.3° |
N28 | C27 | C26 | H15 | 178.0° | 61.6° |
N28 | C27 | C26 | H17 | 57.3° | 178.4° |
N28 | C27 | H18 | H19 | 121.6° | 120.0° |
C27 | N28 | C29 | H22 | 174.0° | 179.3° |
C27 | N28 | C29 | H23 | 53.4° | 60.7° |
C30 | N25 | C26 | C27 | 63.2° | 59.3° |
C30 | N25 | C26 | C23 | 128.4° | 123.9° |
C30 | N25 | C23 | C22 | 27.0° | 56.2° |
C30 | N25 | C23 | N24 | 154.3° | 123.6° |
C30 | N25 | C26 | H15 | 177.1° | 60.7° |
C30 | N25 | C26 | H17 | 56.5° | 179.3° |
N25 | C30 | C29 | H22 | 179.0° | 178.3° |
N25 | C30 | C29 | H23 | 58.4° | 61.5° |
N25 | C30 | H24 | H25 | 121.5° | 120.1° |
C27 | C26 | N25 | H15 | 119.7° | 119.9° |
C27 | C26 | N25 | H17 | 119.7° | 120.0° |
C27 | C26 | N25 | C23 | 168.4° | 176.8° |
C27 | C26 | H15 | H17 | 121.0° | 120.0° |
C26 | C27 | H18 | H19 | 121.7° | 120.1° |
C26 | C27 | N28 | H20 | 174.2° | 176.8° |
C26 | N25 | C23 | C22 | 154.4° | 180.0° |
C26 | N25 | C23 | N24 | 26.9° | 0.3° |
N25 | C26 | H15 | H17 | 121.0° | 120.1° |
N25 | C26 | C27 | H18 | 57.1° | 178.3° |
N25 | C26 | C27 | H19 | 178.2° | 61.6° |
C26 | N25 | C30 | H24 | 57.6° | 179.3° |
C26 | N25 | C30 | H25 | 178.7° | 60.6° |
N25 | C23 | C22 | N24 | 178.6° | 179.7° |
N25 | C23 | C22 | C21 | 179.5° | 180.0° |
N25 | C23 | N24 | C19 | 179.7° | 179.8° |
N25 | C23 | C22 | H14 | 0.5° | 0.3° |
C23 | N25 | C26 | H15 | 48.7° | 63.2° |
C23 | N25 | C26 | H17 | 72.0° | 56.8° |
C23 | N25 | C30 | H24 | 69.1° | 56.8° |
C23 | N25 | C30 | H25 | 51.9° | 63.3° |
C23 | C22 | C21 | H14 | 180.0° | 179.6° |
C23 | C22 | C21 | C20 | 0.9° | 0.1° |
C22 | C23 | N24 | C19 | 1.0° | 0.5° |
C23 | C22 | C21 | H13 | 179.2° | 180.0° |
C21 | C22 | C23 | N24 | 0.9° | 0.3° |
C22 | C21 | C20 | H13 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 1.0° | 0.1° |
C22 | C21 | C20 | H12 | 179.0° | 180.0° |
C23 | N24 | C19 | C20 | 1.2° | 0.5° |
C23 | N24 | C19 | C18 | 179.5° | 179.7° |
N24 | C23 | C22 | H14 | 179.1° | 179.9° |
C21 | C20 | C19 | N24 | 1.2° | 0.3° |
C21 | C20 | C19 | H12 | 180.0° | 180.0° |
C21 | C20 | C19 | C18 | 179.5° | 180.0° |
C20 | C21 | C22 | H14 | 179.1° | 179.7° |
N24 | C19 | C20 | C18 | 178.3° | 179.8° |
N24 | C19 | C18 | C11 | 1.2° | 25.2° |
N24 | C19 | C18 | N17 | 178.2° | 154.7° |
N24 | C19 | C20 | H12 | 178.8° | 179.8° |
C4 | C3 | N2 | H9 | 120.1° | 120.2° |
C4 | C3 | N2 | H10 | 120.1° | 120.1° |
C4 | C3 | N2 | C1 | 169.4° | 161.8° |
C3 | C4 | N5 | H2 | 119.1° | 120.1° |
C3 | C4 | N5 | H3 | 119.1° | 119.5° |
C4 | C3 | N2 | C7 | 10.1° | 18.2° |
C3 | C4 | N5 | C9 | 147.1° | 167.4° |
C3 | C4 | N5 | C6 | 76.1° | 69.4° |
C3 | C4 | H2 | H3 | 122.6° | 120.3° |
C4 | C3 | H9 | H10 | 119.7° | 119.8° |
C3 | N2 | C1 | C7 | 179.6° | 180.0° |
N2 | C3 | C4 | N5 | 43.4° | 50.4° |
C3 | N2 | C7 | C6 | 1.0° | 1.7° |
C3 | N2 | C7 | O8 | 179.9° | 178.6° |
N2 | C3 | C4 | H2 | 162.5° | 69.5° |
N2 | C3 | C4 | H3 | 75.7° | 170.1° |
C3 | N2 | C1 | H6 | 180.0° | 180.0° |
C3 | N2 | C1 | H7 | 60.0° | 60.0° |
C3 | N2 | C1 | H8 | 60.0° | 60.0° |
N2 | C3 | H9 | H10 | 119.7° | 119.6° |
C1 | N2 | C7 | C6 | 179.4° | 178.3° |
C1 | N2 | C7 | O8 | 0.6° | 1.4° |
N2 | C1 | H6 | H7 | 120.0° | 120.0° |
N2 | C1 | H6 | H8 | 120.0° | 120.0° |
N2 | C1 | H7 | H8 | 120.0° | 120.0° |
C1 | N2 | C3 | H9 | 49.3° | 77.9° |
C1 | N2 | C3 | H10 | 70.5° | 41.7° |
C4 | N5 | C9 | C10 | 11.9° | 179.8° |
C4 | N5 | C9 | C6 | 136.3° | 122.6° |
C4 | N5 | C6 | C7 | 63.4° | 50.7° |
C4 | N5 | C9 | N14 | 169.8° | 0.1° |
N5 | C4 | H2 | H3 | 122.6° | 120.4° |
C4 | N5 | C6 | H4 | 177.5° | 69.4° |
C4 | N5 | C6 | H5 | 55.7° | 170.8° |
N5 | C4 | C3 | H9 | 163.5° | 69.8° |
N5 | C4 | C3 | H10 | 76.7° | 170.5° |
C20 | C19 | C18 | C11 | 177.1° | 155.0° |
C20 | C19 | C18 | N17 | 3.5° | 25.1° |
C19 | C20 | C21 | H13 | 179.0° | 180.0° |
N2 | C7 | C6 | N5 | 22.8° | 17.5° |
N2 | C7 | C6 | O8 | 178.9° | 179.7° |
N2 | C7 | C6 | H4 | 141.9° | 102.7° |
N2 | C7 | C6 | H5 | 96.3° | 137.6° |
C7 | N2 | C1 | H6 | 0.4° | 0.0° |
C7 | N2 | C1 | H7 | 119.6° | 120.0° |
C7 | N2 | C1 | H8 | 120.4° | 120.0° |
C7 | N2 | C3 | H9 | 130.2° | 102.0° |
C7 | N2 | C3 | H10 | 110.0° | 138.3° |
C19 | C18 | C11 | C10 | 0.2° | 0.1° |
C19 | C18 | C11 | N17 | 179.5° | 179.9° |
C19 | C18 | C11 | C12 | 179.9° | 180.0° |
C19 | C18 | N17 | N15 | 179.5° | 180.0° |
C18 | C19 | C20 | H12 | 0.5° | 0.0° |
C9 | C10 | C11 | H1 | 180.0° | 179.9° |
C10 | C9 | N5 | N14 | 178.3° | 179.8° |
C10 | C9 | N5 | C6 | 148.2° | 57.1° |
C9 | C10 | C11 | C18 | 179.5° | 180.0° |
C9 | C10 | C11 | C12 | 0.0° | 0.1° |
C10 | C9 | N14 | C13 | 1.2° | 0.1° |
C11 | C10 | C9 | N5 | 178.7° | 179.7° |
C10 | C11 | C18 | C12 | 179.6° | 179.9° |
C10 | C11 | C18 | N17 | 179.2° | 180.0° |
C11 | C10 | C9 | N14 | 0.5° | 0.1° |
C10 | C11 | C12 | N15 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.1° |
C9 | N5 | C6 | C7 | 157.6° | 173.9° |
N5 | C9 | N14 | C13 | 179.4° | 179.8° |
N5 | C9 | C10 | H1 | 1.3° | 0.2° |
C9 | N5 | C4 | H2 | 28.0° | 72.6° |
C9 | N5 | C4 | H3 | 93.7° | 47.8° |
C9 | N5 | C6 | H4 | 38.5° | 53.8° |
C9 | N5 | C6 | H5 | 83.3° | 66.0° |
N5 | C6 | C7 | H4 | 119.1° | 120.2° |
N5 | C6 | C7 | H5 | 119.1° | 120.1° |
N5 | C6 | C7 | O8 | 156.1° | 162.8° |
C6 | N5 | C9 | N14 | 33.5° | 122.7° |
C6 | N5 | C4 | H2 | 164.8° | 50.7° |
C6 | N5 | C4 | H3 | 43.0° | 171.1° |
N5 | C6 | H4 | H5 | 122.5° | 119.8° |
C7 | C6 | H4 | H5 | 122.5° | 119.7° |
O8 | C7 | C6 | H4 | 37.0° | 77.0° |
O8 | C7 | C6 | H5 | 84.8° | 42.7° |
C11 | C18 | N17 | N15 | 1.0° | 0.1° |
C18 | C11 | C12 | N15 | 0.4° | 0.1° |
C18 | C11 | C12 | C13 | 179.7° | 180.0° |
C18 | C11 | C10 | H1 | 0.4° | 0.2° |
N17 | C18 | C11 | C12 | 0.4° | 0.1° |
C18 | N17 | N15 | C12 | 1.4° | 0.0° |
C18 | N17 | N15 | H16 | 178.7° | 179.9° |
C9 | N14 | C13 | C12 | 1.2° | 0.0° |
N14 | C9 | C10 | H1 | 179.5° | 180.0° |
C9 | N14 | C13 | H11 | 178.8° | 180.0° |
C11 | C12 | N15 | N17 | 1.1° | 0.0° |
C11 | C12 | C13 | N14 | 0.6° | 0.1° |
C11 | C12 | N15 | C13 | 179.8° | 179.9° |
C12 | C11 | C10 | H1 | 180.0° | 180.0° |
C11 | C12 | C13 | H11 | 179.4° | 179.9° |
C11 | C12 | N15 | H16 | 178.9° | 180.0° |
N17 | N15 | C12 | H16 | 180.0° | 180.0° |
N17 | N15 | C12 | C13 | 179.1° | 180.0° |
N14 | C13 | C12 | N15 | 179.6° | 180.0° |
N14 | C13 | C12 | H11 | 180.0° | 180.0° |
N15 | C12 | C13 | H11 | 0.4° | 0.0° |
C13 | C12 | N15 | H16 | 0.9° | 0.1° |
H2 | C4 | C3 | H9 | 77.4° | 170.2° |
H2 | C4 | C3 | H10 | 42.4° | 50.5° |
H3 | C4 | C3 | H9 | 44.4° | 49.8° |
H3 | C4 | C3 | H10 | 164.2° | 69.9° |
H6 | C1 | H7 | H8 | 120.0° | 120.0° |
H12 | C20 | C21 | H13 | 1.0° | 0.1° |
H13 | C21 | C22 | H14 | 0.9° | 0.4° |
H15 | C26 | C27 | H18 | 62.6° | 58.4° |
H15 | C26 | C27 | H19 | 58.5° | 178.4° |
H17 | C26 | C27 | H18 | 176.7° | 61.6° |
H17 | C26 | C27 | H19 | 62.1° | 58.4° |
H18 | C27 | N28 | H20 | 66.4° | 56.8° |
H19 | C27 | N28 | H20 | 54.8° | 63.2° |
H20 | N28 | C29 | H22 | 54.1° | 56.8° |
H20 | N28 | C29 | H23 | 66.5° | 63.2° |
H22 | C29 | C30 | H24 | 61.5° | 61.7° |
H22 | C29 | C30 | H25 | 59.6° | 58.3° |
H23 | C29 | C30 | H24 | 177.8° | 58.4° |
H23 | C29 | C30 | H25 | 61.1° | 178.5° |