JMW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
N6 | C7 | sing | 1.37Å | 1.31Å | Aromatic |
C8 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
C7 | C3 | doub | 1.34Å | 1.34Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
C4 | C3 | sing | 1.46Å | 1.51Å | Aromatic |
C4 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C1 | sing | 1.51Å | 1.51Å | |
C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
C10 | O27 | sing | 1.36Å | 1.40Å | |
C21 | N2 | sing | 1.47Å | 1.49Å | |
C21 | C17 | sing | 1.53Å | 1.55Å | |
C1 | N2 | sing | 1.47Å | 1.49Å | |
N2 | C20 | sing | 1.47Å | 1.49Å | |
C17 | N13 | sing | 1.47Å | 1.48Å | |
C20 | C16 | sing | 1.53Å | 1.54Å | |
N14 | C18 | sing | 1.35Å | 1.33Å | Aromatic |
N14 | C12 | doub | 1.29Å | 1.27Å | Aromatic |
C22 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
C22 | C24 | sing | 1.37Å | 1.40Å | Aromatic |
CL | C24 | sing | 1.74Å | 1.74Å | |
N13 | C12 | sing | 1.38Å | 1.31Å | |
N13 | C16 | sing | 1.47Å | 1.47Å | |
C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | S15 | sing | 1.76Å | 1.78Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
C19 | S15 | sing | 1.76Å | 1.76Å | Aromatic |
C19 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
C25 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.09Å | 1.10Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C21 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.08Å | 1.08Å | |
C23 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
N6 | H16 | sing | 0.97Å | 1.00Å | |
C7 | H17 | sing | 1.08Å | 1.08Å | |
C8 | H18 | sing | 1.08Å | 1.08Å | |
C9 | H19 | sing | 1.08Å | 1.08Å | |
O27 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | N6 | C7 | 111.8° | 109.9° |
N6 | C5 | C8 | 129.6° | 133.4° |
N6 | C5 | C4 | 109.3° | 107.1° |
C5 | N6 | H16 | 124.1° | 125.0° |
N6 | C7 | C3 | 109.4° | 109.9° |
C7 | N6 | H16 | 124.1° | 125.1° |
N6 | C7 | H17 | 125.3° | 125.0° |
C5 | C8 | C9 | 117.0° | 120.0° |
C8 | C5 | C4 | 121.1° | 119.5° |
C5 | C8 | H18 | 121.5° | 120.0° |
C8 | C9 | C10 | 122.1° | 120.6° |
C9 | C8 | H18 | 121.5° | 120.1° |
C8 | C9 | H19 | 118.9° | 119.7° |
C5 | C4 | C3 | 102.2° | 106.1° |
C5 | C4 | C11 | 122.7° | 120.0° |
C7 | C3 | C4 | 107.3° | 107.1° |
C7 | C3 | C1 | 128.8° | 126.4° |
C3 | C7 | H17 | 125.3° | 125.1° |
C9 | C10 | C11 | 120.0° | 120.3° |
C9 | C10 | O27 | 119.0° | 119.9° |
C10 | C9 | H19 | 118.9° | 119.7° |
C3 | C4 | C11 | 135.0° | 133.9° |
C4 | C3 | C1 | 123.9° | 126.5° |
C4 | C11 | C10 | 117.0° | 119.6° |
C4 | C11 | H3 | 121.5° | 120.2° |
C3 | C1 | N2 | 109.6° | 109.4° |
C3 | C1 | H1 | 109.4° | 109.5° |
C3 | C1 | H2 | 109.4° | 109.4° |
C11 | C10 | O27 | 120.9° | 119.9° |
C10 | C11 | H3 | 121.5° | 120.2° |
C10 | O27 | H20 | 109.5° | 114.0° |
N2 | C21 | C17 | 111.9° | 109.4° |
C21 | N2 | C1 | 114.4° | 111.0° |
C21 | N2 | C20 | 113.3° | 110.8° |
N2 | C21 | H10 | 108.9° | 109.5° |
N2 | C21 | H11 | 108.9° | 109.5° |
C21 | C17 | N13 | 112.9° | 109.3° |
C21 | C17 | H6 | 108.6° | 109.5° |
C21 | C17 | H7 | 108.6° | 109.5° |
C17 | C21 | H10 | 108.9° | 109.5° |
C17 | C21 | H11 | 108.9° | 109.5° |
C1 | N2 | C20 | 114.9° | 111.0° |
N2 | C1 | H1 | 109.4° | 109.5° |
N2 | C1 | H2 | 109.4° | 109.5° |
N2 | C20 | C16 | 109.7° | 109.4° |
N2 | C20 | H8 | 109.4° | 109.5° |
N2 | C20 | H9 | 109.4° | 109.5° |
C17 | N13 | C12 | 119.3° | 111.0° |
C17 | N13 | C16 | 119.7° | 110.9° |
N13 | C17 | H6 | 108.6° | 109.5° |
N13 | C17 | H7 | 108.6° | 109.5° |
C20 | C16 | N13 | 110.8° | 109.3° |
C20 | C16 | H4 | 109.1° | 109.5° |
C20 | C16 | H5 | 109.1° | 109.5° |
C16 | C20 | H8 | 109.4° | 109.5° |
C16 | C20 | H9 | 109.4° | 109.4° |
C18 | N14 | C12 | 116.8° | 117.8° |
N14 | C18 | C22 | 127.0° | 128.7° |
N14 | C18 | C19 | 110.6° | 112.9° |
N14 | C12 | N13 | 121.0° | 124.8° |
N14 | C12 | S15 | 113.9° | 110.4° |
C18 | C22 | C24 | 116.8° | 120.5° |
C22 | C18 | C19 | 122.3° | 118.4° |
C18 | C22 | H12 | 121.6° | 119.8° |
C22 | C24 | CL | 116.5° | 119.7° |
C22 | C24 | C25 | 121.9° | 120.5° |
C24 | C22 | H12 | 121.6° | 119.7° |
CL | C24 | C25 | 121.5° | 119.7° |
C12 | N13 | C16 | 120.9° | 111.0° |
N13 | C12 | S15 | 124.7° | 124.8° |
N13 | C16 | H4 | 109.2° | 109.5° |
N13 | C16 | H5 | 109.1° | 109.5° |
C18 | C19 | S15 | 113.2° | 108.4° |
C18 | C19 | C23 | 121.3° | 120.4° |
C12 | S15 | C19 | 85.2° | 90.4° |
C24 | C25 | C23 | 120.1° | 119.9° |
C24 | C25 | H14 | 119.9° | 120.1° |
S15 | C19 | C23 | 125.4° | 131.2° |
C19 | C23 | C25 | 117.5° | 120.2° |
C19 | C23 | H13 | 121.2° | 119.9° |
C25 | C23 | H13 | 121.3° | 119.9° |
C23 | C25 | H14 | 119.9° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H4 | C16 | H5 | 109.5° | 109.5° |
H6 | C17 | H7 | 109.5° | 109.5° |
H8 | C20 | H9 | 109.5° | 109.5° |
H10 | C21 | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | N6 | C7 | H16 | 180.0° | 179.8° |
N6 | C5 | C8 | C4 | 178.8° | 179.9° |
N6 | C5 | C8 | C9 | 179.6° | 179.9° |
C5 | N6 | C7 | C3 | 0.2° | 0.4° |
N6 | C5 | C4 | C3 | 0.1° | 0.0° |
N6 | C5 | C4 | C11 | 179.5° | 180.0° |
C5 | N6 | C7 | H17 | 179.8° | 179.9° |
N6 | C5 | C8 | H18 | 0.5° | 0.1° |
C7 | N6 | C5 | C8 | 178.9° | 179.8° |
C7 | N6 | C5 | C4 | 0.1° | 0.2° |
N6 | C7 | C3 | H17 | 180.0° | 179.7° |
N6 | C7 | C3 | C4 | 0.2° | 0.4° |
N6 | C7 | C3 | C1 | 178.5° | 179.9° |
C5 | C8 | C9 | H18 | 180.0° | 180.0° |
C5 | C8 | C9 | C10 | 0.7° | 0.0° |
C8 | C5 | C4 | C3 | 179.1° | 180.0° |
C8 | C5 | C4 | C11 | 1.5° | 0.0° |
C8 | C5 | N6 | H16 | 1.1° | 0.1° |
C5 | C8 | C9 | H19 | 179.3° | 179.9° |
C9 | C8 | C5 | C4 | 0.7° | 0.0° |
C8 | C9 | C10 | H19 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 1.4° | 0.1° |
C8 | C9 | C10 | O27 | 179.3° | 180.0° |
C5 | C4 | C3 | C7 | 0.2° | 0.2° |
C5 | C4 | C3 | C11 | 179.3° | 180.0° |
C5 | C4 | C3 | C1 | 178.6° | 179.9° |
C5 | C4 | C11 | C10 | 0.7° | 0.0° |
C5 | C4 | C11 | H3 | 179.3° | 180.0° |
C4 | C5 | N6 | H16 | 179.9° | 180.0° |
C4 | C5 | C8 | H18 | 179.3° | 180.0° |
C7 | C3 | C4 | C1 | 178.8° | 179.7° |
C7 | C3 | C4 | C11 | 179.5° | 179.8° |
C7 | C3 | C1 | N2 | 85.8° | 100.3° |
C7 | C3 | C1 | H1 | 34.2° | 19.7° |
C7 | C3 | C1 | H2 | 154.2° | 139.7° |
C3 | C7 | N6 | H16 | 179.8° | 179.9° |
C9 | C10 | C11 | C4 | 0.7° | 0.0° |
C9 | C10 | C11 | O27 | 179.3° | 179.9° |
C9 | C10 | C11 | H3 | 179.3° | 179.9° |
C10 | C9 | C8 | H18 | 179.3° | 179.9° |
C9 | C10 | O27 | H20 | 180.0° | 90.0° |
C3 | C4 | C11 | C10 | 179.9° | 180.0° |
C4 | C3 | C1 | N2 | 92.7° | 80.0° |
C4 | C3 | C1 | H1 | 147.3° | 160.0° |
C4 | C3 | C1 | H2 | 27.3° | 39.9° |
C3 | C4 | C11 | H3 | 0.1° | 0.0° |
C4 | C3 | C7 | H17 | 179.8° | 180.0° |
C11 | C4 | C3 | C1 | 0.7° | 0.1° |
C4 | C11 | C10 | H3 | 180.0° | 179.9° |
C4 | C11 | C10 | O27 | 180.0° | 180.0° |
C3 | C1 | N2 | C21 | 68.0° | 170.0° |
C3 | C1 | N2 | H1 | 120.0° | 120.0° |
C3 | C1 | N2 | H2 | 120.0° | 119.9° |
C3 | C1 | N2 | C20 | 65.7° | 66.3° |
C3 | C1 | H1 | H2 | 119.9° | 120.0° |
C1 | C3 | C7 | H17 | 1.5° | 0.2° |
C11 | C10 | C9 | H19 | 178.6° | 180.0° |
C11 | C10 | O27 | H20 | 0.6° | 90.0° |
O27 | C10 | C11 | H3 | 0.0° | 0.0° |
O27 | C10 | C9 | H19 | 0.7° | 0.1° |
N2 | C21 | C17 | H10 | 120.3° | 120.0° |
N2 | C21 | C17 | H11 | 120.4° | 120.0° |
C21 | N2 | C1 | C20 | 133.7° | 123.8° |
N2 | C21 | C17 | N13 | 41.6° | 58.4° |
C21 | N2 | C20 | C16 | 60.2° | 59.3° |
C21 | N2 | C1 | H1 | 52.1° | 70.0° |
C21 | N2 | C1 | H2 | 172.0° | 50.1° |
N2 | C21 | C17 | H6 | 162.1° | 178.3° |
N2 | C21 | C17 | H7 | 78.9° | 61.6° |
C21 | N2 | C20 | H8 | 179.7° | 60.7° |
C21 | N2 | C20 | H9 | 59.8° | 179.2° |
N2 | C21 | H10 | H11 | 118.9° | 120.0° |
C17 | C21 | N2 | C1 | 171.1° | 176.8° |
C17 | C21 | N2 | C20 | 54.5° | 59.3° |
C21 | C17 | N13 | H6 | 120.5° | 120.0° |
C21 | C17 | N13 | H7 | 120.5° | 119.9° |
C21 | C17 | N13 | C12 | 144.7° | 176.8° |
C21 | C17 | N13 | C16 | 39.4° | 59.3° |
C21 | C17 | H6 | H7 | 118.5° | 120.1° |
C17 | C21 | H10 | H11 | 118.9° | 120.0° |
C1 | N2 | C20 | C16 | 165.6° | 176.8° |
N2 | C1 | H1 | H2 | 119.9° | 120.0° |
C1 | N2 | C20 | H8 | 45.6° | 63.2° |
C1 | N2 | C20 | H9 | 74.4° | 56.9° |
C1 | N2 | C21 | H10 | 68.6° | 56.8° |
C1 | N2 | C21 | H11 | 50.7° | 63.2° |
N2 | C20 | C16 | H8 | 120.1° | 120.0° |
N2 | C20 | C16 | H9 | 120.0° | 119.9° |
N2 | C20 | C16 | N13 | 52.9° | 58.5° |
C20 | N2 | C1 | H1 | 174.3° | 53.7° |
C20 | N2 | C1 | H2 | 54.3° | 173.8° |
N2 | C20 | C16 | H4 | 67.3° | 61.5° |
N2 | C20 | C16 | H5 | 173.1° | 178.4° |
N2 | C20 | H8 | H9 | 119.9° | 120.1° |
C20 | N2 | C21 | H10 | 65.8° | 179.4° |
C20 | N2 | C21 | H11 | 174.9° | 60.7° |
C17 | N13 | C16 | C20 | 45.0° | 59.4° |
C17 | N13 | C12 | N14 | 15.9° | 0.3° |
C17 | N13 | C12 | C16 | 175.8° | 123.8° |
C17 | N13 | C12 | S15 | 171.8° | 180.0° |
C17 | N13 | C16 | H4 | 75.2° | 60.6° |
C17 | N13 | C16 | H5 | 165.2° | 179.3° |
N13 | C17 | H6 | H7 | 118.4° | 120.1° |
N13 | C17 | C21 | H10 | 78.7° | 178.4° |
N13 | C17 | C21 | H11 | 162.0° | 61.6° |
C20 | C16 | N13 | C12 | 139.2° | 176.8° |
C20 | C16 | N13 | H4 | 120.2° | 120.0° |
C20 | C16 | N13 | H5 | 120.2° | 119.9° |
C20 | C16 | H4 | H5 | 119.4° | 120.1° |
C16 | C20 | H8 | H9 | 119.9° | 120.0° |
N14 | C18 | C22 | C19 | 177.9° | 179.4° |
N14 | C18 | C22 | C24 | 179.2° | 179.5° |
C18 | N14 | C12 | N13 | 177.7° | 179.8° |
C18 | N14 | C12 | S15 | 4.7° | 0.1° |
N14 | C18 | C19 | S15 | 1.0° | 0.5° |
N14 | C18 | C19 | C23 | 179.2° | 179.6° |
N14 | C18 | C22 | H12 | 0.8° | 0.6° |
C12 | N14 | C18 | C22 | 179.5° | 179.7° |
N14 | C12 | N13 | S15 | 172.3° | 179.7° |
N14 | C12 | N13 | C16 | 159.9° | 123.5° |
C12 | N14 | C18 | C19 | 2.4° | 0.3° |
N14 | C12 | S15 | C19 | 4.1° | 0.3° |
C18 | C22 | C24 | H12 | 180.0° | 180.0° |
C18 | C22 | C24 | CL | 178.9° | 180.0° |
C18 | C22 | C24 | C25 | 0.4° | 0.0° |
C22 | C18 | C19 | S15 | 177.2° | 180.0° |
C22 | C18 | C19 | C23 | 0.9° | 0.0° |
C22 | C24 | CL | C25 | 179.3° | 180.0° |
C24 | C22 | C18 | C19 | 1.3° | 0.0° |
C22 | C24 | C25 | C23 | 0.9° | 0.1° |
C22 | C24 | C25 | H14 | 179.1° | 180.0° |
CL | C24 | C25 | C23 | 179.8° | 180.0° |
CL | C24 | C22 | H12 | 1.1° | 0.0° |
CL | C24 | C25 | H14 | 0.2° | 0.0° |
N13 | C12 | S15 | C19 | 176.9° | 180.0° |
C12 | N13 | C16 | H4 | 100.6° | 63.2° |
C12 | N13 | C16 | H5 | 19.0° | 56.9° |
C12 | N13 | C17 | H6 | 24.2° | 56.9° |
C12 | N13 | C17 | H7 | 94.8° | 63.2° |
C16 | N13 | C12 | S15 | 12.4° | 56.2° |
N13 | C16 | H4 | H5 | 119.4° | 120.0° |
C16 | N13 | C17 | H6 | 160.0° | 179.3° |
C16 | N13 | C17 | H7 | 81.1° | 60.6° |
N13 | C16 | C20 | H8 | 173.0° | 61.6° |
N13 | C16 | C20 | H9 | 67.1° | 178.4° |
C18 | C19 | S15 | C12 | 2.8° | 0.4° |
C18 | C19 | S15 | C23 | 178.0° | 179.9° |
C18 | C19 | C23 | C25 | 0.4° | 0.1° |
C19 | C18 | C22 | H12 | 178.7° | 180.0° |
C18 | C19 | C23 | H13 | 179.6° | 180.0° |
C12 | S15 | C19 | C23 | 179.2° | 179.6° |
C24 | C25 | C23 | C19 | 1.3° | 0.1° |
C24 | C25 | C23 | H14 | 180.0° | 179.9° |
C25 | C24 | C22 | H12 | 179.6° | 180.0° |
C24 | C25 | C23 | H13 | 178.7° | 180.0° |
S15 | C19 | C23 | C25 | 178.3° | 180.0° |
S15 | C19 | C23 | H13 | 1.7° | 0.1° |
C19 | C23 | C25 | H13 | 180.0° | 179.9° |
C19 | C23 | C25 | H14 | 178.8° | 180.0° |
H4 | C16 | C20 | H8 | 52.7° | 178.4° |
H4 | C16 | C20 | H9 | 172.6° | 58.4° |
H5 | C16 | C20 | H8 | 66.9° | 58.3° |
H5 | C16 | C20 | H9 | 53.1° | 61.7° |
H6 | C17 | C21 | H10 | 41.8° | 61.7° |
H6 | C17 | C21 | H11 | 77.5° | 58.3° |
H7 | C17 | C21 | H10 | 160.8° | 58.4° |
H7 | C17 | C21 | H11 | 41.5° | 178.4° |
H13 | C23 | C25 | H14 | 1.3° | 0.1° |
H16 | N6 | C7 | H17 | 0.2° | 0.2° |
H18 | C8 | C9 | H19 | 0.7° | 0.0° |