CWP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C7 | sing | 1.51Å | 1.52Å | |
C17 | C14 | sing | 1.51Å | 1.50Å | |
C7 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
N15 | C14 | doub | 1.31Å | 1.26Å | Aromatic |
N15 | N11 | sing | 1.40Å | 1.34Å | Aromatic |
C14 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
C4 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
N6 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
N11 | C16 | sing | 1.46Å | 1.45Å | |
N11 | C12 | sing | 1.35Å | 1.31Å | Aromatic |
N5 | C1 | doub | 1.31Å | 1.31Å | Aromatic |
C3 | N2 | sing | 1.38Å | 1.34Å | Aromatic |
C13 | C12 | doub | 1.35Å | 1.34Å | Aromatic |
C12 | C18 | sing | 1.51Å | 1.50Å | |
C1 | N2 | sing | 1.37Å | 1.27Å | Aromatic |
C1 | N19 | sing | 1.38Å | 1.30Å | |
C18 | N19 | sing | 1.46Å | 1.46Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C16 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.09Å | 1.10Å | |
C16 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.08Å | 1.08Å | |
C9 | H14 | sing | 1.08Å | 1.08Å | |
N19 | H15 | sing | 0.97Å | 1.00Å | |
N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C8 | C7 | 121.3° | 119.6° |
C8 | C9 | C4 | 114.6° | 118.1° |
C9 | C8 | H13 | 119.4° | 120.2° |
C8 | C9 | H14 | 122.7° | 120.9° |
C8 | C7 | C10 | 122.1° | 119.3° |
C8 | C7 | N6 | 121.8° | 121.3° |
C7 | C8 | H13 | 119.3° | 120.3° |
C9 | C4 | N5 | 130.4° | 133.7° |
C9 | C4 | C3 | 121.9° | 119.0° |
C4 | C9 | H14 | 122.7° | 120.9° |
C10 | C7 | N6 | 116.1° | 119.3° |
C7 | C10 | H10 | 109.5° | 109.4° |
C7 | C10 | H11 | 109.5° | 109.5° |
C7 | C10 | H12 | 109.5° | 109.5° |
C17 | C14 | N15 | 125.2° | 125.9° |
C17 | C14 | C13 | 128.2° | 125.9° |
C14 | C17 | H5 | 109.5° | 109.5° |
C14 | C17 | H6 | 109.5° | 109.5° |
C14 | C17 | H7 | 109.5° | 109.4° |
C7 | N6 | C3 | 117.8° | 121.6° |
C14 | N15 | N11 | 110.6° | 108.2° |
N15 | C14 | C13 | 106.6° | 108.2° |
N15 | N11 | C16 | 124.2° | 126.0° |
N15 | N11 | C12 | 109.4° | 107.9° |
C14 | C13 | C12 | 104.5° | 108.0° |
C14 | C13 | H1 | 127.7° | 126.0° |
N5 | C4 | C3 | 107.7° | 107.3° |
C4 | N5 | C1 | 106.0° | 109.5° |
C4 | C3 | N6 | 122.5° | 120.4° |
C4 | C3 | N2 | 104.6° | 106.0° |
N6 | C3 | N2 | 132.9° | 133.6° |
C16 | N11 | C12 | 126.4° | 126.0° |
N11 | C16 | H2 | 109.5° | 109.5° |
N11 | C16 | H3 | 109.5° | 109.5° |
N11 | C16 | H4 | 109.5° | 109.5° |
N11 | C12 | C13 | 108.8° | 107.7° |
N11 | C12 | C18 | 125.2° | 126.1° |
N5 | C1 | N2 | 112.1° | 109.9° |
N5 | C1 | N19 | 124.9° | 125.1° |
C3 | N2 | C1 | 109.7° | 107.4° |
C3 | N2 | H16 | 125.2° | 126.3° |
C13 | C12 | C18 | 126.0° | 126.2° |
C12 | C13 | H1 | 127.8° | 126.0° |
C12 | C18 | N19 | 109.6° | 109.5° |
C12 | C18 | H8 | 109.4° | 109.5° |
C12 | C18 | H9 | 109.4° | 109.4° |
N2 | C1 | N19 | 123.0° | 125.1° |
C1 | N2 | H16 | 125.2° | 126.3° |
C1 | N19 | C18 | 121.1° | 120.0° |
C1 | N19 | H15 | 106.5° | 120.0° |
N19 | C18 | H8 | 109.4° | 109.5° |
N19 | C18 | H9 | 109.4° | 109.5° |
C18 | N19 | H15 | 106.5° | 120.0° |
H2 | C16 | H3 | 109.5° | 109.4° |
H2 | C16 | H4 | 109.4° | 109.4° |
H3 | C16 | H4 | 109.5° | 109.4° |
H5 | C17 | H6 | 109.4° | 109.5° |
H5 | C17 | H7 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C18 | H9 | 109.5° | 109.4° |
H10 | C10 | H11 | 109.5° | 109.4° |
H10 | C10 | H12 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C8 | C7 | H13 | 180.0° | 179.4° |
C8 | C9 | C4 | H14 | 180.0° | 180.0° |
C9 | C8 | C7 | C10 | 179.4° | 179.9° |
C9 | C8 | C7 | N6 | 1.5° | 0.8° |
C8 | C9 | C4 | N5 | 179.9° | 180.0° |
C8 | C9 | C4 | C3 | 0.3° | 0.2° |
C7 | C8 | C9 | C4 | 0.8° | 0.6° |
C8 | C7 | C10 | N6 | 179.2° | 179.3° |
C8 | C7 | N6 | C3 | 1.5° | 0.7° |
C8 | C7 | C10 | H10 | 179.2° | 89.3° |
C8 | C7 | C10 | H11 | 60.8° | 30.7° |
C8 | C7 | C10 | H12 | 59.2° | 150.7° |
C7 | C8 | C9 | H14 | 179.2° | 179.5° |
C9 | C4 | N5 | C3 | 179.7° | 179.8° |
C9 | C4 | C3 | N6 | 0.4° | 0.1° |
C9 | C4 | N5 | C1 | 179.6° | 180.0° |
C9 | C4 | C3 | N2 | 179.8° | 179.9° |
C4 | C9 | C8 | H13 | 179.2° | 180.0° |
C10 | C7 | N6 | C3 | 179.3° | 180.0° |
C7 | C10 | H10 | H11 | 120.0° | 120.0° |
C7 | C10 | H10 | H12 | 120.0° | 120.0° |
C7 | C10 | H11 | H12 | 120.0° | 120.1° |
C10 | C7 | C8 | H13 | 0.6° | 0.5° |
C17 | C14 | N15 | C13 | 179.7° | 180.0° |
C17 | C14 | N15 | N11 | 179.9° | 179.8° |
C17 | C14 | C13 | C12 | 179.7° | 180.0° |
C17 | C14 | C13 | H1 | 0.3° | 0.0° |
C14 | C17 | H5 | H6 | 120.0° | 120.0° |
C14 | C17 | H5 | H7 | 120.0° | 120.0° |
C14 | C17 | H6 | H7 | 120.0° | 120.0° |
C7 | N6 | C3 | C4 | 1.0° | 0.4° |
C7 | N6 | C3 | N2 | 179.3° | 180.0° |
N6 | C7 | C10 | H10 | 0.0° | 90.1° |
N6 | C7 | C10 | H11 | 120.0° | 150.0° |
N6 | C7 | C10 | H12 | 120.0° | 30.0° |
N6 | C7 | C8 | H13 | 178.5° | 179.8° |
C14 | N15 | N11 | C16 | 179.9° | 179.7° |
C14 | N15 | N11 | C12 | 0.3° | 0.4° |
N15 | C14 | C13 | C12 | 0.6° | 0.0° |
N15 | C14 | C13 | H1 | 179.4° | 179.9° |
N15 | C14 | C17 | H5 | 0.0° | 89.9° |
N15 | C14 | C17 | H6 | 120.0° | 30.1° |
N15 | C14 | C17 | H7 | 120.0° | 150.1° |
N11 | N15 | C14 | C13 | 0.2° | 0.2° |
N15 | N11 | C16 | C12 | 179.8° | 179.8° |
N15 | N11 | C12 | C13 | 0.7° | 0.4° |
N15 | N11 | C12 | C18 | 179.4° | 179.9° |
N15 | N11 | C16 | H2 | 0.0° | 90.2° |
N15 | N11 | C16 | H3 | 120.0° | 29.8° |
N15 | N11 | C16 | H4 | 120.0° | 149.8° |
C14 | C13 | C12 | N11 | 0.8° | 0.3° |
C14 | C13 | C12 | H1 | 180.0° | 179.9° |
C14 | C13 | C12 | C18 | 179.5° | 180.0° |
C13 | C14 | C17 | H5 | 179.7° | 90.1° |
C13 | C14 | C17 | H6 | 60.3° | 149.9° |
C13 | C14 | C17 | H7 | 59.7° | 30.0° |
N5 | C4 | C3 | N6 | 179.9° | 180.0° |
N5 | C4 | C3 | N2 | 0.1° | 0.3° |
C4 | N5 | C1 | N2 | 1.2° | 0.0° |
C4 | N5 | C1 | N19 | 179.9° | 179.7° |
N5 | C4 | C9 | H14 | 0.1° | 0.0° |
C4 | C3 | N6 | N2 | 179.7° | 179.7° |
C3 | C4 | N5 | C1 | 0.8° | 0.2° |
C4 | C3 | N2 | C1 | 0.6° | 0.3° |
C3 | C4 | C9 | H14 | 179.7° | 179.8° |
C4 | C3 | N2 | H16 | 179.4° | 179.7° |
N6 | C3 | N2 | C1 | 179.1° | 180.0° |
N6 | C3 | N2 | H16 | 0.9° | 0.0° |
C16 | N11 | C12 | C13 | 179.5° | 179.7° |
C16 | N11 | C12 | C18 | 0.7° | 0.0° |
N11 | C16 | H2 | H3 | 120.0° | 120.1° |
N11 | C16 | H2 | H4 | 120.0° | 120.1° |
N11 | C16 | H3 | H4 | 120.0° | 120.0° |
N11 | C12 | C13 | C18 | 178.7° | 179.7° |
N11 | C12 | C18 | N19 | 165.2° | 84.7° |
N11 | C12 | C13 | H1 | 179.3° | 179.8° |
C12 | N11 | C16 | H2 | 179.8° | 90.0° |
C12 | N11 | C16 | H3 | 60.1° | 150.0° |
C12 | N11 | C16 | H4 | 59.8° | 30.0° |
N11 | C12 | C18 | H8 | 45.2° | 35.3° |
N11 | C12 | C18 | H9 | 74.8° | 155.3° |
N5 | C1 | N2 | C3 | 1.2° | 0.2° |
N5 | C1 | N2 | N19 | 178.9° | 179.7° |
N5 | C1 | N19 | C18 | 12.5° | 179.7° |
N5 | C1 | N19 | H15 | 134.1° | 0.3° |
N5 | C1 | N2 | H16 | 178.8° | 179.8° |
C3 | N2 | C1 | H16 | 180.0° | 180.0° |
C3 | N2 | C1 | N19 | 179.9° | 179.9° |
C13 | C12 | C18 | N19 | 16.3° | 94.9° |
C13 | C12 | C18 | H8 | 136.3° | 145.0° |
C13 | C12 | C18 | H9 | 103.8° | 25.1° |
C12 | C18 | N19 | C1 | 73.8° | 180.0° |
C12 | C18 | N19 | H8 | 120.0° | 120.0° |
C12 | C18 | N19 | H9 | 120.0° | 120.0° |
C18 | C12 | C13 | H1 | 0.5° | 0.1° |
C12 | C18 | H8 | H9 | 119.9° | 119.9° |
C12 | C18 | N19 | H15 | 47.8° | 0.0° |
N2 | C1 | N19 | C18 | 166.3° | 0.0° |
N2 | C1 | N19 | H15 | 44.7° | 180.0° |
C1 | N19 | C18 | H15 | 121.6° | 180.0° |
C1 | N19 | C18 | H8 | 46.2° | 60.0° |
C1 | N19 | C18 | H9 | 166.1° | 60.0° |
N19 | C1 | N2 | H16 | 0.1° | 0.1° |
N19 | C18 | H8 | H9 | 119.9° | 120.0° |
H2 | C16 | H3 | H4 | 120.0° | 119.9° |
H5 | C17 | H6 | H7 | 120.0° | 120.0° |
H8 | C18 | N19 | H15 | 167.8° | 120.0° |
H9 | C18 | N19 | H15 | 72.2° | 120.0° |
H10 | C10 | H11 | H12 | 120.0° | 120.0° |
H13 | C8 | C9 | H14 | 0.8° | 0.1° |