A1H5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | S24 | sing | 1.82Å | 1.70Å | |
| C25 | C26 | sing | 1.50Å | 1.53Å | |
| S24 | C23 | sing | 1.76Å | 1.73Å | |
| O27 | C26 | doub | 1.21Å | 1.18Å | |
| C26 | N28 | sing | 1.33Å | 1.54Å | |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.39Å | 1.59Å | |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.35Å | 1.39Å | Aromatic |
| C15 | N31 | sing | 1.33Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.36Å | 1.32Å | Aromatic |
| N31 | N32 | doub | 1.29Å | 1.36Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C10 | sing | 1.40Å | 1.33Å | |
| N13 | N32 | sing | 1.40Å | 1.37Å | Aromatic |
| C08 | N07 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| N07 | C06 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| N12 | C03 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N18 | H20 | sing | 1.01Å | 1.00Å | |
| N28 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S24 | C25 | C26 | 115.8° | 108.9° |
| C25 | S24 | C23 | 112.5° | 101.8° |
| S24 | C25 | H17 | 107.9° | 109.5° |
| S24 | C25 | H18 | 107.9° | 109.6° |
| C25 | C26 | O27 | 121.0° | 118.2° |
| C25 | C26 | N28 | 118.2° | 123.4° |
| C26 | C25 | H17 | 107.9° | 109.6° |
| C26 | C25 | H18 | 107.9° | 109.5° |
| S24 | C23 | C22 | 120.2° | 120.2° |
| S24 | C23 | C29 | 119.4° | 119.4° |
| O27 | C26 | N28 | 120.8° | 118.3° |
| C26 | N28 | C29 | 123.4° | 125.8° |
| C26 | N28 | H22 | 118.3° | 117.1° |
| C22 | C23 | C29 | 120.4° | 120.4° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H4 | 120.0° | 120.1° |
| C23 | C29 | N28 | 121.0° | 121.5° |
| C23 | C29 | C30 | 119.6° | 119.1° |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C22 | C21 | H3 | 120.1° | 120.1° |
| C21 | C22 | H4 | 120.0° | 120.0° |
| N28 | C29 | C30 | 119.4° | 119.4° |
| C29 | N28 | H22 | 118.3° | 117.0° |
| C29 | C30 | C20 | 120.1° | 120.3° |
| C29 | C30 | H19 | 120.0° | 119.9° |
| C21 | C20 | C30 | 120.0° | 120.4° |
| C21 | C20 | C19 | 119.7° | 119.8° |
| C20 | C21 | H3 | 120.0° | 120.0° |
| C30 | C20 | C19 | 120.3° | 119.8° |
| C20 | C30 | H19 | 119.9° | 119.8° |
| C20 | C19 | N18 | 110.1° | 109.4° |
| C20 | C19 | H15 | 109.3° | 109.5° |
| C20 | C19 | H16 | 109.3° | 109.5° |
| C19 | N18 | C17 | 112.8° | 111.0° |
| N18 | C19 | H15 | 109.3° | 109.5° |
| N18 | C19 | H16 | 109.3° | 109.4° |
| C19 | N18 | H20 | 108.6° | 111.0° |
| N18 | C17 | C16 | 110.5° | 109.5° |
| N18 | C17 | H1 | 109.2° | 109.4° |
| N18 | C17 | H2 | 109.2° | 109.5° |
| C17 | N18 | H20 | 108.6° | 111.0° |
| C17 | C16 | C15 | 112.2° | 109.5° |
| C16 | C17 | H1 | 109.2° | 109.5° |
| C16 | C17 | H2 | 109.2° | 109.5° |
| C17 | C16 | H13 | 108.8° | 109.5° |
| C17 | C16 | H14 | 108.8° | 109.5° |
| C16 | C15 | C14 | 125.4° | 125.5° |
| C16 | C15 | N31 | 126.6° | 125.5° |
| C15 | C16 | H13 | 108.8° | 109.5° |
| C15 | C16 | H14 | 108.8° | 109.5° |
| C14 | C15 | N31 | 108.0° | 109.0° |
| C15 | C14 | N13 | 108.5° | 106.8° |
| C15 | C14 | H12 | 125.7° | 126.6° |
| C15 | N31 | N32 | 107.8° | 109.9° |
| C14 | N13 | C10 | 124.3° | 126.8° |
| C14 | N13 | N32 | 107.4° | 106.3° |
| N13 | C14 | H12 | 125.8° | 126.6° |
| N31 | N32 | N13 | 108.3° | 108.0° |
| C08 | C09 | C10 | 120.1° | 119.8° |
| C09 | C08 | N07 | 120.4° | 121.7° |
| C09 | C08 | H10 | 119.8° | 119.1° |
| C08 | C09 | H11 | 119.9° | 120.1° |
| C09 | C10 | N13 | 119.0° | 121.0° |
| C09 | C10 | C11 | 117.7° | 118.0° |
| C10 | C09 | H11 | 120.0° | 120.1° |
| C10 | N13 | N32 | 128.3° | 126.9° |
| N13 | C10 | C11 | 123.3° | 121.0° |
| C08 | N07 | C06 | 121.5° | 121.6° |
| N07 | C08 | H10 | 119.8° | 119.2° |
| C10 | C11 | C06 | 119.1° | 118.7° |
| C10 | C11 | N12 | 121.2° | 121.1° |
| N07 | C06 | C11 | 121.2° | 120.2° |
| N07 | C06 | C05 | 118.8° | 121.0° |
| C06 | C11 | N12 | 119.6° | 120.3° |
| C11 | C06 | C05 | 120.0° | 118.8° |
| C11 | N12 | C03 | 121.8° | 121.2° |
| C06 | C05 | C04 | 118.5° | 118.4° |
| C06 | C05 | H9 | 120.7° | 120.8° |
| N12 | C03 | C04 | 121.9° | 121.4° |
| N12 | C03 | O02 | 117.9° | 119.3° |
| C05 | C04 | C03 | 118.1° | 120.0° |
| C05 | C04 | H8 | 121.0° | 120.1° |
| C04 | C05 | H9 | 120.7° | 120.8° |
| C04 | C03 | O02 | 120.2° | 119.3° |
| C03 | C04 | H8 | 120.9° | 120.0° |
| C03 | O02 | C01 | 113.4° | 117.0° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.4° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.6° |
| H17 | C25 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S24 | C25 | C26 | H17 | 120.9° | 119.8° |
| S24 | C25 | C26 | H18 | 120.9° | 119.8° |
| S24 | C25 | C26 | O27 | 155.1° | 144.9° |
| S24 | C25 | C26 | N28 | 24.9° | 35.1° |
| C25 | S24 | C23 | C22 | 156.2° | 149.4° |
| C25 | S24 | C23 | C29 | 23.7° | 30.4° |
| S24 | C25 | H17 | H18 | 117.2° | 120.3° |
| C26 | C25 | S24 | C23 | 35.8° | 44.7° |
| C25 | C26 | O27 | N28 | 180.0° | 180.0° |
| C25 | C26 | N28 | C29 | 0.1° | 0.8° |
| C26 | C25 | H17 | H18 | 117.1° | 120.3° |
| C25 | C26 | N28 | H22 | 179.9° | 179.2° |
| S24 | C23 | C22 | C29 | 180.0° | 179.8° |
| S24 | C23 | C22 | C21 | 179.9° | 179.7° |
| S24 | C23 | C29 | N28 | 0.1° | 0.6° |
| S24 | C23 | C29 | C30 | 179.9° | 179.8° |
| S24 | C23 | C22 | H4 | 0.1° | 0.4° |
| C23 | S24 | C25 | H17 | 156.8° | 75.1° |
| C23 | S24 | C25 | H18 | 85.0° | 164.6° |
| O27 | C26 | N28 | C29 | 179.9° | 179.2° |
| O27 | C26 | C25 | H17 | 34.2° | 95.3° |
| O27 | C26 | C25 | H18 | 84.0° | 25.1° |
| O27 | C26 | N28 | H22 | 0.0° | 0.9° |
| C26 | N28 | C29 | C23 | 13.8° | 22.4° |
| C26 | N28 | C29 | H22 | 180.0° | 180.0° |
| C26 | N28 | C29 | C30 | 165.9° | 158.1° |
| N28 | C26 | C25 | H17 | 145.8° | 84.7° |
| N28 | C26 | C25 | H18 | 96.0° | 154.9° |
| C23 | C22 | C21 | H4 | 180.0° | 179.9° |
| C22 | C23 | C29 | N28 | 179.9° | 179.6° |
| C22 | C23 | C29 | C30 | 0.1° | 0.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H3 | 179.9° | 180.0° |
| C29 | C23 | C22 | C21 | 0.0° | 0.2° |
| C23 | C29 | N28 | C30 | 179.8° | 179.5° |
| C23 | C29 | C30 | C20 | 0.1° | 0.3° |
| C29 | C23 | C22 | H4 | 180.0° | 179.8° |
| C23 | C29 | C30 | H19 | 179.9° | 179.8° |
| C23 | C29 | N28 | H22 | 166.2° | 157.6° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C22 | C21 | C20 | C30 | 0.1° | 0.3° |
| C22 | C21 | C20 | C19 | 179.9° | 179.9° |
| N28 | C29 | C30 | C20 | 179.9° | 179.9° |
| N28 | C29 | C30 | H19 | 0.1° | 0.6° |
| C29 | C30 | C20 | C21 | 0.0° | 0.5° |
| C29 | C30 | C20 | H19 | 180.0° | 179.5° |
| C29 | C30 | C20 | C19 | 179.9° | 179.7° |
| C30 | C29 | N28 | H22 | 14.1° | 21.9° |
| C21 | C20 | C30 | C19 | 179.9° | 179.8° |
| C21 | C20 | C19 | N18 | 167.8° | 90.0° |
| C20 | C21 | C22 | H4 | 179.9° | 179.9° |
| C21 | C20 | C19 | H15 | 72.1° | 150.0° |
| C21 | C20 | C19 | H16 | 47.7° | 29.9° |
| C21 | C20 | C30 | H19 | 180.0° | 179.9° |
| C30 | C20 | C19 | N18 | 12.1° | 89.8° |
| C30 | C20 | C21 | H3 | 179.9° | 179.7° |
| C30 | C20 | C19 | H15 | 108.0° | 30.2° |
| C30 | C20 | C19 | H16 | 132.2° | 150.3° |
| C20 | C19 | N18 | H15 | 120.1° | 120.0° |
| C20 | C19 | N18 | H16 | 120.1° | 120.0° |
| C20 | C19 | N18 | C17 | 150.4° | 180.0° |
| C19 | C20 | C21 | H3 | 0.1° | 0.2° |
| C20 | C19 | H15 | H16 | 119.7° | 120.1° |
| C19 | C20 | C30 | H19 | 0.1° | 0.2° |
| C20 | C19 | N18 | H20 | 29.9° | 56.0° |
| C19 | N18 | C17 | H20 | 120.5° | 124.0° |
| C19 | N18 | C17 | C16 | 114.0° | 180.0° |
| C19 | N18 | C17 | H1 | 6.2° | 60.0° |
| C19 | N18 | C17 | H2 | 125.9° | 60.0° |
| N18 | C19 | H15 | H16 | 119.7° | 120.0° |
| N18 | C17 | C16 | H1 | 120.1° | 119.9° |
| N18 | C17 | C16 | H2 | 120.2° | 120.1° |
| N18 | C17 | C16 | C15 | 132.1° | 180.0° |
| N18 | C17 | H1 | H2 | 119.5° | 120.0° |
| N18 | C17 | C16 | H13 | 11.7° | 60.0° |
| N18 | C17 | C16 | H14 | 107.5° | 60.0° |
| C17 | N18 | C19 | H15 | 89.5° | 60.0° |
| C17 | N18 | C19 | H16 | 30.3° | 60.1° |
| C17 | C16 | C15 | H13 | 120.4° | 120.0° |
| C17 | C16 | C15 | H14 | 120.4° | 120.0° |
| C17 | C16 | C15 | C14 | 68.0° | 125.0° |
| C17 | C16 | C15 | N31 | 112.3° | 54.7° |
| C16 | C17 | H1 | H2 | 119.5° | 120.0° |
| C17 | C16 | H13 | H14 | 118.8° | 120.0° |
| C16 | C17 | N18 | H20 | 125.5° | 56.0° |
| C16 | C15 | C14 | N31 | 179.7° | 179.7° |
| C16 | C15 | C14 | N13 | 179.9° | 179.7° |
| C16 | C15 | N31 | N32 | 179.8° | 179.7° |
| C15 | C16 | C17 | H1 | 107.7° | 60.0° |
| C15 | C16 | C17 | H2 | 12.0° | 60.0° |
| C16 | C15 | C14 | H12 | 0.1° | 0.3° |
| C15 | C16 | H13 | H14 | 118.8° | 120.0° |
| C15 | C14 | N13 | H12 | 180.0° | 180.0° |
| C14 | C15 | N31 | N32 | 0.1° | 0.0° |
| C15 | C14 | N13 | C10 | 180.0° | 180.0° |
| C15 | C14 | N13 | N32 | 0.2° | 0.0° |
| C14 | C15 | C16 | H13 | 52.4° | 115.0° |
| C14 | C15 | C16 | H14 | 171.5° | 4.9° |
| N31 | C15 | C14 | N13 | 0.2° | 0.0° |
| C15 | N31 | N32 | N13 | 0.0° | 0.0° |
| N31 | C15 | C14 | H12 | 179.8° | 180.0° |
| N31 | C15 | C16 | H13 | 127.3° | 65.3° |
| N31 | C15 | C16 | H14 | 8.2° | 174.7° |
| C14 | N13 | N32 | N31 | 0.1° | 0.0° |
| C14 | N13 | C10 | C09 | 13.3° | 0.3° |
| C14 | N13 | C10 | N32 | 179.8° | 179.9° |
| C14 | N13 | C10 | C11 | 166.4° | 180.0° |
| N31 | N32 | N13 | C10 | 180.0° | 180.0° |
| C08 | C09 | C10 | H11 | 180.0° | 180.0° |
| C08 | C09 | C10 | N13 | 179.8° | 179.7° |
| C09 | C08 | N07 | H10 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C09 | C08 | N07 | C06 | 0.1° | 0.0° |
| C09 | C10 | N13 | C11 | 179.7° | 179.7° |
| C09 | C10 | N13 | N32 | 166.9° | 179.8° |
| C10 | C09 | C08 | N07 | 0.1° | 0.0° |
| C09 | C10 | C11 | C06 | 0.1° | 0.0° |
| C09 | C10 | C11 | N12 | 180.0° | 180.0° |
| C10 | C09 | C08 | H10 | 179.8° | 179.9° |
| N13 | C10 | C11 | C06 | 179.8° | 179.7° |
| N13 | C10 | C11 | N12 | 0.3° | 0.2° |
| N13 | C10 | C09 | H11 | 0.2° | 0.3° |
| C10 | N13 | C14 | H12 | 0.0° | 0.0° |
| N32 | N13 | C10 | C11 | 13.4° | 0.1° |
| N32 | N13 | C14 | H12 | 179.8° | 180.0° |
| C08 | N07 | C06 | C11 | 0.1° | 0.0° |
| C08 | N07 | C06 | C05 | 180.0° | 179.9° |
| N07 | C08 | C09 | H11 | 179.9° | 180.0° |
| C10 | C11 | C06 | N07 | 0.1° | 0.0° |
| C10 | C11 | C06 | N12 | 179.9° | 180.0° |
| C10 | C11 | C06 | C05 | 180.0° | 179.9° |
| C10 | C11 | N12 | C03 | 179.9° | 180.0° |
| C11 | C10 | C09 | H11 | 179.9° | 180.0° |
| N07 | C06 | C11 | C05 | 179.9° | 180.0° |
| N07 | C06 | C11 | N12 | 180.0° | 180.0° |
| N07 | C06 | C05 | C04 | 180.0° | 180.0° |
| N07 | C06 | C05 | H9 | 0.0° | 0.1° |
| C06 | N07 | C08 | H10 | 179.9° | 180.0° |
| C06 | C11 | N12 | C03 | 0.0° | 0.0° |
| C11 | C06 | C05 | C04 | 0.1° | 0.1° |
| C11 | C06 | C05 | H9 | 179.9° | 180.0° |
| N12 | C11 | C06 | C05 | 0.1° | 0.0° |
| C11 | N12 | C03 | C04 | 0.1° | 0.0° |
| C11 | N12 | C03 | O02 | 180.0° | 180.0° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H8 | 179.9° | 180.0° |
| N12 | C03 | C04 | C05 | 0.0° | 0.0° |
| N12 | C03 | C04 | O02 | 180.0° | 179.9° |
| N12 | C03 | O02 | C01 | 6.5° | 0.0° |
| N12 | C03 | C04 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 180.0° | 179.9° |
| C04 | C03 | O02 | C01 | 173.5° | 180.0° |
| C03 | C04 | C05 | H9 | 179.9° | 180.0° |
| C03 | O02 | C01 | H5 | 180.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 180.0° |
| O02 | C03 | C04 | H8 | 0.0° | 0.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| H1 | C17 | C16 | H13 | 131.9° | 180.0° |
| H1 | C17 | C16 | H14 | 12.7° | 60.0° |
| H1 | C17 | N18 | H20 | 114.3° | 64.0° |
| H2 | C17 | C16 | H13 | 108.4° | 60.0° |
| H2 | C17 | C16 | H14 | 132.4° | 180.0° |
| H2 | C17 | N18 | H20 | 5.3° | 176.0° |
| H3 | C21 | C22 | H4 | 0.1° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H9 | 0.1° | 0.1° |
| H10 | C08 | C09 | H11 | 0.2° | 0.1° |
| H15 | C19 | N18 | H20 | 150.0° | 176.0° |
| H16 | C19 | N18 | H20 | 90.2° | 64.0° |
