5OD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C12 | sing | 1.53Å | 1.55Å | |
C14 | C13 | sing | 1.53Å | 1.55Å | |
C14 | N9 | sing | 1.47Å | 1.48Å | |
C13 | C12 | sing | 1.53Å | 1.57Å | |
N9 | C10 | sing | 1.47Å | 1.46Å | |
N9 | C4 | sing | 1.39Å | 1.37Å | |
C12 | C11 | sing | 1.53Å | 1.58Å | |
C12 | N22 | sing | 1.47Å | 1.48Å | |
C10 | C11 | sing | 1.53Å | 1.56Å | |
C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
C3 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
C4 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
N2 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
N5 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C8 | sing | 1.39Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C8 | sing | 1.48Å | 1.49Å | |
C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
C6 | N7 | sing | 1.39Å | 1.35Å | |
C8 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | CL1 | sing | 1.74Å | 1.73Å | |
C16 | CL2 | sing | 1.74Å | 1.75Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C14 | H6 | sing | 1.09Å | 1.10Å | |
C14 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C23 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
N7 | H14 | sing | 0.97Å | 1.00Å | |
N7 | H15 | sing | 0.97Å | 1.00Å | |
C10 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
N22 | H18 | sing | 1.01Å | 1.00Å | |
N22 | H19 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C23 | C12 | C13 | 110.2° | 109.5° |
C23 | C12 | C11 | 110.8° | 109.5° |
C23 | C12 | N22 | 106.0° | 109.5° |
C12 | C23 | H11 | 109.5° | 109.5° |
C12 | C23 | H12 | 109.5° | 109.4° |
C12 | C23 | H13 | 109.4° | 109.4° |
C13 | C14 | N9 | 107.5° | 109.5° |
C14 | C13 | C12 | 114.1° | 109.3° |
C14 | C13 | H4 | 108.3° | 109.5° |
C14 | C13 | H5 | 108.3° | 109.5° |
C13 | C14 | H6 | 110.0° | 109.5° |
C13 | C14 | H7 | 110.0° | 109.5° |
C14 | N9 | C10 | 117.7° | 111.2° |
C14 | N9 | C4 | 120.6° | 111.0° |
N9 | C14 | H6 | 110.0° | 109.4° |
N9 | C14 | H7 | 110.0° | 109.4° |
C13 | C12 | C11 | 110.3° | 109.1° |
C13 | C12 | N22 | 110.4° | 109.5° |
C12 | C13 | H4 | 108.3° | 109.5° |
C12 | C13 | H5 | 108.3° | 109.5° |
C10 | N9 | C4 | 121.7° | 111.0° |
N9 | C10 | C11 | 107.4° | 109.5° |
N9 | C10 | H16 | 110.0° | 109.5° |
N9 | C10 | H17 | 110.0° | 109.4° |
N9 | C4 | C3 | 120.7° | 120.0° |
N9 | C4 | N5 | 120.8° | 119.9° |
C11 | C12 | N22 | 109.1° | 109.6° |
C12 | C11 | C10 | 112.5° | 109.3° |
C12 | C11 | H2 | 108.7° | 109.6° |
C12 | C11 | H3 | 108.7° | 109.5° |
C12 | N22 | H18 | 109.5° | 111.1° |
C12 | N22 | H19 | 109.5° | 111.0° |
C10 | C11 | H2 | 108.7° | 109.5° |
C10 | C11 | H3 | 108.7° | 109.5° |
C11 | C10 | H16 | 110.0° | 109.6° |
C11 | C10 | H17 | 110.0° | 109.5° |
C4 | C3 | N2 | 120.8° | 120.2° |
C3 | C4 | N5 | 118.4° | 120.1° |
C4 | C3 | H1 | 119.6° | 119.9° |
C3 | N2 | C1 | 120.6° | 120.1° |
N2 | C3 | H1 | 119.6° | 119.9° |
C4 | N5 | C6 | 121.5° | 119.9° |
N2 | C1 | C6 | 119.6° | 119.9° |
N2 | C1 | C8 | 114.8° | 120.1° |
N5 | C6 | C1 | 119.0° | 119.8° |
N5 | C6 | N7 | 117.4° | 120.1° |
C18 | C19 | C8 | 120.5° | 119.9° |
C19 | C18 | C17 | 119.5° | 120.1° |
C19 | C18 | H9 | 120.3° | 119.9° |
C18 | C19 | H10 | 119.7° | 120.0° |
C19 | C8 | C1 | 118.8° | 120.1° |
C19 | C8 | C15 | 119.4° | 119.7° |
C8 | C19 | H10 | 119.7° | 120.0° |
C6 | C1 | C8 | 125.4° | 120.1° |
C1 | C6 | N7 | 123.7° | 120.1° |
C1 | C8 | C15 | 121.8° | 120.1° |
C18 | C17 | C16 | 119.6° | 120.3° |
C18 | C17 | H8 | 120.2° | 119.9° |
C17 | C18 | H9 | 120.2° | 120.0° |
C6 | N7 | H14 | 109.5° | 120.0° |
C6 | N7 | H15 | 109.5° | 120.0° |
C8 | C15 | C16 | 120.4° | 119.8° |
C8 | C15 | CL1 | 120.3° | 120.1° |
C17 | C16 | C15 | 120.5° | 120.1° |
C17 | C16 | CL2 | 120.8° | 120.0° |
C16 | C17 | H8 | 120.2° | 119.8° |
C16 | C15 | CL1 | 119.2° | 120.1° |
C15 | C16 | CL2 | 118.7° | 120.0° |
H2 | C11 | H3 | 109.5° | 109.5° |
H4 | C13 | H5 | 109.5° | 109.5° |
H6 | C14 | H7 | 109.4° | 109.5° |
H11 | C23 | H12 | 109.5° | 109.5° |
H11 | C23 | H13 | 109.5° | 109.5° |
H12 | C23 | H13 | 109.5° | 109.5° |
H14 | N7 | H15 | 109.5° | 120.0° |
H16 | C10 | H17 | 109.5° | 109.5° |
H18 | N22 | H19 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C23 | C12 | C13 | C14 | 74.7° | 177.6° |
C23 | C12 | C13 | C11 | 122.7° | 119.9° |
C23 | C12 | C13 | N22 | 116.7° | 120.2° |
C23 | C12 | C11 | N22 | 116.3° | 120.2° |
C23 | C12 | C11 | C10 | 73.4° | 177.6° |
C23 | C12 | C11 | H2 | 47.0° | 57.7° |
C23 | C12 | C11 | H3 | 166.1° | 62.4° |
C23 | C12 | C13 | H4 | 46.0° | 62.5° |
C23 | C12 | C13 | H5 | 164.6° | 57.6° |
C12 | C23 | H11 | H12 | 120.0° | 120.0° |
C12 | C23 | H11 | H13 | 120.0° | 120.0° |
C12 | C23 | H12 | H13 | 119.9° | 119.9° |
C23 | C12 | N22 | H18 | 180.0° | 59.9° |
C23 | C12 | N22 | H19 | 60.0° | 176.2° |
C13 | C14 | N9 | H6 | 119.7° | 120.0° |
C13 | C14 | N9 | H7 | 119.7° | 120.0° |
C14 | C13 | C12 | H4 | 120.7° | 119.9° |
C14 | C13 | C12 | H5 | 120.7° | 120.0° |
C13 | C14 | N9 | C10 | 60.9° | 61.7° |
C13 | C14 | N9 | C4 | 117.3° | 174.2° |
C14 | C13 | C12 | C11 | 47.9° | 57.7° |
C14 | C13 | C12 | N22 | 168.5° | 62.3° |
C14 | C13 | H4 | H5 | 117.9° | 120.1° |
C13 | C14 | H6 | H7 | 120.9° | 120.0° |
N9 | C14 | C13 | C12 | 50.9° | 59.2° |
C14 | N9 | C10 | C4 | 178.2° | 124.1° |
C14 | N9 | C10 | C11 | 62.7° | 61.7° |
C14 | N9 | C4 | C3 | 4.9° | 180.0° |
C14 | N9 | C4 | N5 | 171.0° | 0.3° |
N9 | C14 | C13 | H4 | 171.6° | 179.1° |
N9 | C14 | C13 | H5 | 69.7° | 60.8° |
N9 | C14 | H6 | H7 | 120.9° | 119.9° |
C14 | N9 | C10 | H16 | 177.7° | 178.2° |
C14 | N9 | C10 | H17 | 57.0° | 58.3° |
C13 | C12 | C11 | N22 | 121.4° | 119.9° |
C13 | C12 | C11 | C10 | 48.9° | 57.7° |
C13 | C12 | C11 | H2 | 169.3° | 62.2° |
C13 | C12 | C11 | H3 | 71.5° | 177.6° |
C12 | C13 | H4 | H5 | 117.9° | 120.1° |
C12 | C13 | C14 | H6 | 170.6° | 60.8° |
C12 | C13 | C14 | H7 | 68.8° | 179.1° |
C13 | C12 | C23 | H11 | 180.0° | 59.7° |
C13 | C12 | C23 | H12 | 60.0° | 60.3° |
C13 | C12 | C23 | H13 | 60.0° | 179.7° |
C13 | C12 | N22 | H18 | 60.7° | 60.3° |
C13 | C12 | N22 | H19 | 179.3° | 63.7° |
N9 | C10 | C11 | C12 | 53.9° | 59.2° |
N9 | C10 | C11 | H16 | 119.7° | 120.0° |
N9 | C10 | C11 | H17 | 119.7° | 119.9° |
C10 | N9 | C4 | C3 | 177.0° | 55.8° |
C10 | N9 | C4 | N5 | 7.1° | 124.0° |
N9 | C10 | C11 | H2 | 174.4° | 60.8° |
N9 | C10 | C11 | H3 | 66.5° | 179.2° |
C10 | N9 | C14 | H6 | 179.4° | 58.3° |
C10 | N9 | C14 | H7 | 58.8° | 178.3° |
N9 | C10 | H16 | H17 | 120.9° | 119.9° |
C4 | N9 | C10 | C11 | 115.5° | 174.2° |
N9 | C4 | C3 | N5 | 176.0° | 179.7° |
N9 | C4 | C3 | N2 | 179.0° | 180.0° |
N9 | C4 | N5 | C6 | 179.6° | 179.8° |
N9 | C4 | C3 | H1 | 1.0° | 0.3° |
C4 | N9 | C14 | H6 | 2.4° | 65.8° |
C4 | N9 | C14 | H7 | 123.0° | 54.2° |
C4 | N9 | C10 | H16 | 4.2° | 54.1° |
C4 | N9 | C10 | H17 | 124.8° | 65.8° |
C12 | C11 | C10 | H2 | 120.4° | 120.0° |
C12 | C11 | C10 | H3 | 120.5° | 120.0° |
C12 | C11 | H2 | H3 | 118.6° | 120.1° |
C11 | C12 | C13 | H4 | 168.6° | 177.6° |
C11 | C12 | C13 | H5 | 72.7° | 62.3° |
C11 | C12 | C23 | H11 | 57.6° | 60.0° |
C11 | C12 | C23 | H12 | 62.4° | 180.0° |
C11 | C12 | C23 | H13 | 177.6° | 60.1° |
C12 | C11 | C10 | H16 | 173.6° | 179.2° |
C12 | C11 | C10 | H17 | 65.7° | 60.7° |
C11 | C12 | N22 | H18 | 60.7° | 180.0° |
C11 | C12 | N22 | H19 | 59.3° | 56.0° |
N22 | C12 | C11 | C10 | 170.3° | 62.2° |
N22 | C12 | C11 | H2 | 69.3° | 177.8° |
N22 | C12 | C11 | H3 | 49.8° | 57.7° |
N22 | C12 | C13 | H4 | 70.8° | 57.7° |
N22 | C12 | C13 | H5 | 47.9° | 177.8° |
N22 | C12 | C23 | H11 | 60.6° | 179.9° |
N22 | C12 | C23 | H12 | 179.4° | 59.8° |
N22 | C12 | C23 | H13 | 59.4° | 60.1° |
C12 | N22 | H18 | H19 | 120.0° | 124.0° |
C10 | C11 | H2 | H3 | 118.6° | 120.0° |
C11 | C10 | H16 | H17 | 121.0° | 120.1° |
C4 | C3 | N2 | H1 | 180.0° | 179.8° |
C4 | C3 | N2 | C1 | 4.6° | 0.0° |
C3 | C4 | N5 | C6 | 3.6° | 0.5° |
N2 | C3 | C4 | N5 | 5.0° | 0.3° |
C3 | N2 | C1 | C6 | 2.7° | 0.0° |
C3 | N2 | C1 | C8 | 178.4° | 179.7° |
C4 | N5 | C6 | C1 | 1.8° | 0.5° |
C4 | N5 | C6 | N7 | 178.0° | 179.5° |
N5 | C4 | C3 | H1 | 175.0° | 180.0° |
N2 | C1 | C6 | N5 | 1.3° | 0.2° |
N2 | C1 | C8 | C19 | 64.7° | 128.7° |
N2 | C1 | C6 | C8 | 175.1° | 179.8° |
N2 | C1 | C6 | N7 | 178.5° | 179.8° |
N2 | C1 | C8 | C15 | 115.6° | 51.8° |
C1 | N2 | C3 | H1 | 175.4° | 179.7° |
N5 | C6 | C1 | N7 | 179.8° | 180.0° |
N5 | C6 | C1 | C8 | 176.4° | 180.0° |
N5 | C6 | N7 | H14 | 0.0° | 171.9° |
N5 | C6 | N7 | H15 | 120.0° | 8.0° |
C18 | C19 | C8 | H10 | 180.0° | 179.8° |
C18 | C19 | C8 | C1 | 179.3° | 180.0° |
C19 | C18 | C17 | H9 | 180.0° | 180.0° |
C18 | C19 | C8 | C15 | 0.4° | 0.5° |
C19 | C18 | C17 | C16 | 4.2° | 0.0° |
C19 | C18 | C17 | H8 | 175.8° | 180.0° |
C19 | C8 | C1 | C6 | 110.6° | 51.6° |
C19 | C8 | C1 | C15 | 179.7° | 179.6° |
C8 | C19 | C18 | C17 | 3.3° | 0.2° |
C19 | C8 | C15 | C16 | 1.7° | 0.5° |
C19 | C8 | C15 | CL1 | 177.7° | 179.8° |
C8 | C19 | C18 | H9 | 176.7° | 179.8° |
C6 | C1 | C8 | C15 | 69.1° | 128.0° |
C1 | C6 | N7 | H14 | 179.7° | 8.1° |
C1 | C6 | N7 | H15 | 60.2° | 172.0° |
C8 | C1 | C6 | N7 | 3.4° | 0.0° |
C1 | C8 | C15 | C16 | 178.6° | 180.0° |
C1 | C8 | C15 | CL1 | 2.6° | 0.3° |
C1 | C8 | C19 | H10 | 0.7° | 0.2° |
C18 | C17 | C16 | H8 | 180.0° | 180.0° |
C18 | C17 | C16 | C15 | 2.2° | 0.0° |
C18 | C17 | C16 | CL2 | 179.8° | 180.0° |
C17 | C18 | C19 | H10 | 176.6° | 180.0° |
C6 | N7 | H14 | H15 | 120.0° | 179.9° |
C8 | C15 | C16 | C17 | 0.8° | 0.2° |
C8 | C15 | C16 | CL1 | 176.0° | 179.7° |
C8 | C15 | C16 | CL2 | 177.2° | 179.8° |
C15 | C8 | C19 | H10 | 179.6° | 179.7° |
C17 | C16 | C15 | CL2 | 178.0° | 180.0° |
C17 | C16 | C15 | CL1 | 176.8° | 180.0° |
C16 | C17 | C18 | H9 | 175.8° | 180.0° |
C15 | C16 | C17 | H8 | 177.8° | 180.0° |
CL1 | C15 | C16 | CL2 | 1.2° | 0.0° |
CL2 | C16 | C17 | H8 | 0.2° | 0.0° |
H2 | C11 | C10 | H16 | 66.0° | 59.2° |
H2 | C11 | C10 | H17 | 54.7° | 179.3° |
H3 | C11 | C10 | H16 | 53.1° | 60.8° |
H3 | C11 | C10 | H17 | 173.8° | 59.3° |
H4 | C13 | C14 | H6 | 68.7° | 59.2° |
H4 | C13 | C14 | H7 | 51.9° | 60.9° |
H5 | C13 | C14 | H6 | 50.0° | 179.2° |
H5 | C13 | C14 | H7 | 170.5° | 59.1° |
H8 | C17 | C18 | H9 | 4.2° | 0.0° |
H9 | C18 | C19 | H10 | 3.4° | 0.0° |
H11 | C23 | H12 | H13 | 120.0° | 120.1° |