7HA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O6 | C2 | sing | 1.35Å | 1.29Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.51Å | |
| C5 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.49Å | Aromatic |
| C5 | O6 | sing | 1.34Å | 1.30Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| CL13 | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | O15 | sing | 1.43Å | 1.44Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O15 | C16 | sing | 1.36Å | 1.32Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.50Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N23 | C22 | sing | 1.46Å | 1.46Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | N23 | sing | 1.46Å | 1.47Å | |
| C28 | N23 | sing | 1.35Å | 1.33Å | |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| C25 | O27 | sing | 1.34Å | 1.33Å | |
| O27 | HO27 | sing | 0.97Å | 0.95Å | |
| O30 | C28 | sing | 1.35Å | 1.33Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C31 | O30 | sing | 1.45Å | 1.45Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| C1 | C2 | O6 | 124.7° | 126.3° |
| C1 | C2 | C3 | 128.3° | 126.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| O6 | C2 | C3 | 107.0° | 107.3° |
| C2 | O6 | C5 | 110.5° | 107.7° |
| C2 | C3 | N4 | 106.3° | 107.8° |
| C2 | C3 | C14 | 129.4° | 126.1° |
| N4 | C3 | C14 | 124.2° | 126.1° |
| C3 | N4 | C5 | 106.8° | 108.7° |
| C3 | C14 | O15 | 109.2° | 109.5° |
| C3 | C14 | H14 | 109.6° | 109.5° |
| C3 | C14 | H14A | 109.6° | 109.5° |
| N4 | C5 | C7 | 122.3° | 125.7° |
| N4 | C5 | O6 | 109.3° | 108.6° |
| C7 | C5 | O6 | 128.3° | 125.7° |
| C5 | C7 | C8 | 124.7° | 120.1° |
| C5 | C7 | C12 | 114.8° | 120.2° |
| C8 | C7 | C12 | 120.5° | 119.7° |
| C7 | C8 | C9 | 118.8° | 119.9° |
| C7 | C8 | H8 | 120.6° | 120.1° |
| C7 | C12 | C11 | 121.0° | 119.9° |
| C7 | C12 | H12 | 119.5° | 120.1° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.1° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | CL13 | 122.7° | 119.9° |
| C9 | C10 | C11 | 121.1° | 120.3° |
| CL13 | C10 | C11 | 116.2° | 119.8° |
| C10 | C11 | C12 | 118.8° | 120.1° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C12 | C11 | H11 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| O15 | C14 | H14 | 109.5° | 109.5° |
| O15 | C14 | H14A | 109.6° | 109.4° |
| C14 | O15 | C16 | 124.6° | 117.0° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| O15 | C16 | C21 | 120.1° | 120.1° |
| O15 | C16 | C17 | 119.7° | 120.0° |
| C21 | C16 | C17 | 120.2° | 119.9° |
| C16 | C21 | C20 | 120.5° | 120.0° |
| C16 | C21 | H21 | 119.7° | 120.0° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H17 | 120.6° | 120.1° |
| C18 | C17 | H17 | 120.6° | 119.9° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | C22 | 118.9° | 120.0° |
| C21 | C20 | C22 | 122.1° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C20 | C22 | N23 | 106.2° | 109.5° |
| C20 | C22 | H22 | 110.6° | 109.4° |
| C20 | C22 | H22A | 110.6° | 109.5° |
| N23 | C22 | H22 | 110.6° | 109.5° |
| N23 | C22 | H22A | 110.6° | 109.5° |
| C22 | N23 | C24 | 121.9° | 120.0° |
| C22 | N23 | C28 | 118.9° | 120.0° |
| H22 | C22 | H22A | 108.3° | 109.5° |
| C24 | N23 | C28 | 119.1° | 120.0° |
| N23 | C24 | C25 | 111.6° | 109.5° |
| N23 | C24 | H24 | 108.8° | 109.5° |
| N23 | C24 | H24A | 108.8° | 109.5° |
| N23 | C28 | O30 | 119.7° | 120.0° |
| N23 | C28 | O29 | 119.9° | 120.0° |
| C25 | C24 | H24 | 108.7° | 109.5° |
| C25 | C24 | H24A | 108.7° | 109.5° |
| C24 | C25 | O26 | 118.5° | 120.0° |
| C24 | C25 | O27 | 121.1° | 120.0° |
| H24 | C24 | H24A | 110.2° | 109.5° |
| O26 | C25 | O27 | 120.3° | 120.0° |
| C25 | O27 | HO27 | 109.5° | 117.0° |
| O30 | C28 | O29 | 120.4° | 120.0° |
| C28 | O30 | C31 | 120.0° | 117.0° |
| O30 | C31 | H31 | 109.5° | 109.5° |
| O30 | C31 | H31A | 109.5° | 109.5° |
| O30 | C31 | H31B | 109.5° | 109.4° |
| H31 | C31 | H31A | 109.4° | 109.4° |
| H31 | C31 | H31B | 109.5° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | C2 | O6 | C3 | 179.9° | 179.7° |
| C1 | C2 | C3 | N4 | 179.6° | 180.0° |
| C1 | C2 | C3 | C14 | 0.6° | 0.1° |
| C1 | C2 | O6 | C5 | 179.8° | 179.8° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | C2 | O6 | 0.0° | 90.3° |
| H1 | C1 | C2 | C3 | 179.8° | 90.0° |
| H1A | C1 | C2 | O6 | 120.0° | 29.7° |
| H1A | C1 | C2 | C3 | 60.2° | 150.0° |
| H1B | C1 | C2 | O6 | 120.0° | 149.6° |
| H1B | C1 | C2 | C3 | 59.8° | 30.0° |
| O6 | C2 | C3 | N4 | 0.3° | 0.3° |
| O6 | C2 | C3 | C14 | 179.5° | 179.8° |
| C2 | O6 | C5 | N4 | 0.8° | 0.5° |
| C2 | O6 | C5 | C7 | 177.8° | 179.8° |
| C2 | C3 | N4 | C14 | 179.8° | 179.9° |
| C2 | C3 | N4 | C5 | 0.7° | 0.0° |
| C3 | C2 | O6 | C5 | 0.3° | 0.5° |
| C2 | C3 | C14 | O15 | 24.0° | 90.0° |
| C2 | C3 | C14 | H14 | 143.9° | 150.0° |
| C2 | C3 | C14 | H14A | 96.1° | 30.0° |
| C3 | N4 | C5 | C7 | 178.1° | 180.0° |
| C3 | N4 | C5 | O6 | 0.9° | 0.3° |
| N4 | C3 | C14 | O15 | 155.8° | 90.1° |
| N4 | C3 | C14 | H14 | 35.8° | 29.9° |
| N4 | C3 | C14 | H14A | 84.2° | 150.0° |
| C14 | C3 | N4 | C5 | 179.1° | 179.9° |
| C3 | C14 | O15 | H14 | 120.0° | 120.0° |
| C3 | C14 | O15 | H14A | 120.0° | 120.0° |
| C3 | C14 | H14 | H14A | 120.1° | 120.0° |
| C3 | C14 | O15 | C16 | 156.4° | 180.0° |
| N4 | C5 | C7 | O6 | 176.6° | 179.7° |
| N4 | C5 | C7 | C8 | 155.7° | 180.0° |
| N4 | C5 | C7 | C12 | 27.1° | 0.3° |
| C5 | C7 | C8 | C12 | 177.0° | 179.7° |
| C5 | C7 | C8 | C9 | 178.6° | 180.0° |
| C5 | C7 | C8 | H8 | 1.4° | 0.0° |
| C5 | C7 | C12 | C11 | 178.9° | 179.8° |
| C5 | C7 | C12 | H12 | 1.1° | 0.3° |
| O6 | C5 | C7 | C8 | 27.7° | 0.3° |
| O6 | C5 | C7 | C12 | 149.5° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | H9 | 179.1° | 180.0° |
| C8 | C7 | C12 | C11 | 1.6° | 0.6° |
| C8 | C7 | C12 | H12 | 178.4° | 180.0° |
| C12 | C7 | C8 | C9 | 1.7° | 0.3° |
| C12 | C7 | C8 | H8 | 178.3° | 179.7° |
| C7 | C12 | C11 | C10 | 0.8° | 0.6° |
| C7 | C12 | C11 | H12 | 180.0° | 179.4° |
| C7 | C12 | C11 | H11 | 179.2° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL13 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| H8 | C8 | C9 | C10 | 179.1° | 180.0° |
| H8 | C8 | C9 | H9 | 0.9° | 0.0° |
| C9 | C10 | CL13 | C11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| H9 | C9 | C10 | CL13 | 0.1° | 0.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| CL13 | C10 | C11 | C12 | 179.9° | 179.7° |
| CL13 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| H11 | C11 | C12 | H12 | 0.8° | 0.3° |
| O15 | C14 | H14 | H14A | 120.1° | 120.0° |
| C14 | O15 | C16 | C21 | 153.9° | 180.0° |
| C14 | O15 | C16 | C17 | 26.3° | 0.3° |
| H14 | C14 | O15 | C16 | 36.4° | 60.0° |
| H14A | C14 | O15 | C16 | 83.5° | 60.0° |
| O15 | C16 | C21 | C17 | 179.7° | 179.7° |
| O15 | C16 | C17 | C18 | 179.6° | 180.0° |
| O15 | C16 | C17 | H17 | 0.3° | 0.0° |
| O15 | C16 | C21 | C20 | 179.6° | 179.7° |
| O15 | C16 | C21 | H21 | 0.4° | 0.1° |
| C21 | C16 | C17 | C18 | 0.6° | 0.2° |
| C21 | C16 | C17 | H17 | 179.4° | 179.8° |
| C16 | C21 | C20 | C19 | 1.1° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.7° |
| C16 | C21 | C20 | C22 | 178.7° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | C21 | H21 | 179.8° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| H17 | C17 | C18 | C19 | 179.5° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.2° | 0.4° |
| C18 | C19 | C20 | C22 | 178.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.5° | 179.9° |
| H18 | C18 | C19 | H19 | 0.5° | 0.0° |
| C19 | C20 | C21 | C22 | 177.6° | 179.6° |
| C19 | C20 | C21 | H21 | 178.9° | 179.7° |
| C19 | C20 | C22 | N23 | 115.1° | 90.0° |
| C19 | C20 | C22 | H22 | 4.9° | 150.0° |
| C19 | C20 | C22 | H22A | 124.9° | 30.1° |
| H19 | C19 | C20 | C21 | 178.8° | 179.7° |
| H19 | C19 | C20 | C22 | 1.1° | 0.1° |
| C21 | C20 | C22 | N23 | 62.5° | 89.7° |
| C21 | C20 | C22 | H22 | 177.5° | 30.3° |
| C21 | C20 | C22 | H22A | 57.5° | 150.3° |
| C22 | C20 | C21 | H21 | 1.3° | 0.1° |
| C20 | C22 | N23 | H22 | 120.0° | 120.0° |
| C20 | C22 | N23 | H22A | 120.0° | 120.0° |
| C20 | C22 | H22 | H22A | 121.3° | 119.9° |
| C20 | C22 | N23 | C24 | 67.6° | 90.0° |
| C20 | C22 | N23 | C28 | 109.4° | 90.0° |
| N23 | C22 | H22 | H22A | 121.3° | 120.1° |
| C22 | N23 | C24 | C28 | 177.0° | 180.0° |
| C22 | N23 | C24 | C25 | 88.5° | 90.0° |
| C22 | N23 | C24 | H24 | 151.5° | 150.0° |
| C22 | N23 | C24 | H24A | 31.5° | 30.0° |
| C22 | N23 | C28 | O30 | 172.4° | 180.0° |
| C22 | N23 | C28 | O29 | 6.8° | 0.1° |
| H22 | C22 | N23 | C24 | 52.4° | 30.0° |
| H22 | C22 | N23 | C28 | 130.6° | 150.0° |
| H22A | C22 | N23 | C24 | 172.4° | 150.0° |
| H22A | C22 | N23 | C28 | 10.6° | 30.0° |
| N23 | C24 | C25 | H24 | 120.0° | 120.0° |
| N23 | C24 | C25 | H24A | 120.0° | 120.0° |
| N23 | C24 | H24 | H24A | 119.1° | 120.0° |
| N23 | C24 | C25 | O26 | 156.3° | 0.0° |
| N23 | C24 | C25 | O27 | 23.9° | 180.0° |
| C24 | N23 | C28 | O30 | 4.6° | 0.0° |
| C24 | N23 | C28 | O29 | 176.1° | 180.0° |
| C28 | N23 | C24 | C25 | 94.5° | 90.0° |
| C28 | N23 | C24 | H24 | 25.5° | 30.0° |
| C28 | N23 | C24 | H24A | 145.5° | 150.0° |
| N23 | C28 | O30 | O29 | 179.2° | 179.9° |
| N23 | C28 | O30 | C31 | 102.0° | 180.0° |
| C25 | C24 | H24 | H24A | 119.1° | 120.0° |
| C24 | C25 | O26 | O27 | 179.8° | 180.0° |
| C24 | C25 | O27 | HO27 | 179.8° | 180.0° |
| H24 | C24 | C25 | O26 | 83.7° | 120.0° |
| H24 | C24 | C25 | O27 | 96.1° | 59.9° |
| H24A | C24 | C25 | O26 | 36.3° | 119.9° |
| H24A | C24 | C25 | O27 | 143.9° | 60.1° |
| O26 | C25 | O27 | HO27 | 0.0° | 0.0° |
| C28 | O30 | C31 | H31 | 180.0° | 179.9° |
| C28 | O30 | C31 | H31A | 60.0° | 60.0° |
| C28 | O30 | C31 | H31B | 60.0° | 60.0° |
| O29 | C28 | O30 | C31 | 78.8° | 0.1° |
| O30 | C31 | H31 | H31A | 120.0° | 120.0° |
| O30 | C31 | H31 | H31B | 120.0° | 120.0° |
| O30 | C31 | H31A | H31B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
