9JG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C5 | C7 | sing | 1.47Å | 1.48Å | |
| C5 | O3 | sing | 1.45Å | 1.44Å | |
| C7 | C9 | trip | 1.17Å | 1.28Å | |
| C2 | O3 | sing | 1.35Å | 1.46Å | |
| C2 | N4 | sing | 1.35Å | 1.34Å | |
| C6 | N4 | sing | 1.46Å | 1.44Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| N17 | C13 | doub | 1.31Å | 1.36Å | Aromatic |
| N17 | C19 | sing | 1.33Å | 1.38Å | Aromatic |
| C13 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N22 | C19 | sing | 1.39Å | 1.37Å | |
| N22 | C25 | sing | 1.35Å | 1.37Å | |
| C19 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.51Å | |
| N28 | C25 | sing | 1.35Å | 1.35Å | |
| N28 | C29 | sing | 1.46Å | 1.47Å | |
| C25 | O27 | doub | 1.22Å | 1.21Å | |
| C16 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.48Å | |
| C18 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| N28 | H1 | sing | 0.97Å | 1.00Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C30 | H5 | sing | 1.09Å | 1.10Å | |
| C30 | H6 | sing | 1.09Å | 1.10Å | |
| N22 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 117.0° | 120.0° |
| O1 | C2 | N4 | 123.1° | 120.0° |
| C7 | C5 | O3 | 110.6° | 109.4° |
| C5 | C7 | C9 | 177.0° | 179.9° |
| C7 | C5 | H19 | 109.2° | 109.5° |
| C7 | C5 | H20 | 109.2° | 109.5° |
| C5 | O3 | C2 | 116.5° | 117.0° |
| O3 | C5 | H19 | 109.2° | 109.4° |
| O3 | C5 | H20 | 109.2° | 109.5° |
| C7 | C9 | H21 | 180.0° | 180.0° |
| O3 | C2 | N4 | 119.9° | 120.0° |
| C2 | N4 | C6 | 124.5° | 120.0° |
| C2 | N4 | H18 | 117.7° | 119.9° |
| N4 | C6 | C8 | 112.2° | 109.4° |
| N4 | C6 | H16 | 108.8° | 109.5° |
| N4 | C6 | H17 | 108.8° | 109.5° |
| C6 | N4 | H18 | 117.7° | 120.0° |
| C6 | C8 | C10 | 118.2° | 120.0° |
| C6 | C8 | C11 | 121.3° | 120.0° |
| C8 | C6 | H16 | 108.8° | 109.5° |
| C8 | C6 | H17 | 108.8° | 109.5° |
| C13 | N17 | C19 | 119.5° | 122.6° |
| N17 | C13 | C10 | 121.8° | 120.2° |
| N17 | C13 | H8 | 119.1° | 119.9° |
| N17 | C19 | N22 | 116.4° | 119.2° |
| N17 | C19 | C16 | 120.5° | 121.5° |
| C13 | C10 | C8 | 121.1° | 121.8° |
| C13 | C10 | C12 | 119.7° | 118.7° |
| C10 | C13 | H8 | 119.1° | 120.0° |
| C19 | N22 | C25 | 127.5° | 120.0° |
| N22 | C19 | C16 | 123.1° | 119.3° |
| C19 | N22 | H7 | 116.3° | 120.0° |
| N22 | C25 | N28 | 113.3° | 120.0° |
| N22 | C25 | O27 | 124.6° | 120.0° |
| C25 | N22 | H7 | 116.3° | 119.9° |
| C19 | C16 | C12 | 121.6° | 118.6° |
| C19 | C16 | H9 | 119.2° | 120.7° |
| C8 | C10 | C12 | 119.1° | 119.5° |
| C10 | C8 | C11 | 120.3° | 119.9° |
| C10 | C12 | C16 | 116.8° | 118.4° |
| C10 | C12 | C15 | 120.2° | 119.4° |
| C8 | C11 | C14 | 120.5° | 121.3° |
| C8 | C11 | H15 | 119.7° | 119.3° |
| C30 | C29 | N28 | 110.4° | 109.5° |
| C30 | C29 | H2 | 109.2° | 109.5° |
| C30 | C29 | H3 | 109.2° | 109.4° |
| C29 | C30 | H4 | 109.5° | 109.5° |
| C29 | C30 | H5 | 109.5° | 109.5° |
| C29 | C30 | H6 | 109.5° | 109.5° |
| C25 | N28 | C29 | 124.0° | 120.0° |
| N28 | C25 | O27 | 122.0° | 120.0° |
| C25 | N28 | H1 | 118.0° | 120.0° |
| C29 | N28 | H1 | 118.0° | 120.0° |
| N28 | C29 | H2 | 109.2° | 109.5° |
| N28 | C29 | H3 | 109.2° | 109.5° |
| C16 | C12 | C15 | 123.0° | 122.1° |
| C12 | C16 | H9 | 119.2° | 120.7° |
| C11 | C14 | C15 | 120.1° | 120.7° |
| C11 | C14 | H14 | 120.0° | 119.7° |
| C14 | C11 | H15 | 119.8° | 119.4° |
| C12 | C15 | C14 | 119.7° | 119.1° |
| C12 | C15 | C18 | 123.3° | 120.4° |
| C14 | C15 | C18 | 117.0° | 120.5° |
| C15 | C14 | H14 | 119.9° | 119.6° |
| C15 | C18 | C21 | 121.2° | 120.9° |
| C15 | C18 | C20 | 121.6° | 120.9° |
| C21 | C18 | C20 | 117.1° | 118.2° |
| C18 | C21 | C24 | 120.6° | 119.0° |
| C18 | C21 | H10 | 119.7° | 120.5° |
| C18 | C20 | C23 | 120.1° | 119.0° |
| C18 | C20 | H13 | 120.0° | 120.5° |
| C21 | C24 | N26 | 121.3° | 120.9° |
| C24 | C21 | H10 | 119.7° | 120.5° |
| C21 | C24 | H11 | 119.3° | 119.6° |
| C20 | C23 | N26 | 119.7° | 120.9° |
| C20 | C23 | H12 | 120.1° | 119.5° |
| C23 | C20 | H13 | 119.9° | 120.5° |
| C24 | N26 | C23 | 121.2° | 122.0° |
| N26 | C24 | H11 | 119.4° | 119.5° |
| N26 | C23 | H12 | 120.2° | 119.6° |
| H2 | C29 | H3 | 109.5° | 109.4° |
| H4 | C30 | H5 | 109.4° | 109.5° |
| H4 | C30 | H6 | 109.5° | 109.4° |
| H5 | C30 | H6 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C5 | 3.8° | 0.0° |
| O1 | C2 | O3 | N4 | 179.6° | 180.0° |
| O1 | C2 | N4 | C6 | 1.8° | 0.0° |
| O1 | C2 | N4 | H18 | 178.2° | 180.0° |
| C7 | C5 | O3 | H19 | 120.2° | 120.0° |
| C7 | C5 | O3 | H20 | 120.2° | 120.0° |
| C7 | C5 | O3 | C2 | 79.8° | 180.0° |
| C7 | C5 | H19 | H20 | 119.5° | 120.1° |
| C5 | C7 | C9 | H21 | 137.0° | 174.2° |
| O3 | C5 | C7 | C9 | 68.0° | 172.7° |
| C5 | O3 | C2 | N4 | 175.8° | 180.0° |
| O3 | C5 | H19 | H20 | 119.5° | 120.0° |
| C9 | C7 | C5 | H19 | 52.1° | 52.7° |
| C9 | C7 | C5 | H20 | 171.8° | 67.3° |
| O3 | C2 | N4 | C6 | 177.8° | 180.0° |
| O3 | C2 | N4 | H18 | 2.2° | 0.0° |
| C2 | O3 | C5 | H19 | 160.1° | 60.0° |
| C2 | O3 | C5 | H20 | 40.4° | 60.0° |
| C2 | N4 | C6 | H18 | 180.0° | 179.9° |
| C2 | N4 | C6 | C8 | 150.6° | 180.0° |
| C2 | N4 | C6 | H16 | 89.0° | 60.0° |
| C2 | N4 | C6 | H17 | 30.2° | 60.0° |
| N4 | C6 | C8 | H16 | 120.4° | 120.0° |
| N4 | C6 | C8 | H17 | 120.4° | 120.0° |
| N4 | C6 | C8 | C10 | 159.8° | 80.1° |
| N4 | C6 | C8 | C11 | 24.1° | 100.0° |
| N4 | C6 | H16 | H17 | 118.8° | 120.0° |
| C6 | C8 | C10 | C13 | 2.8° | 0.2° |
| C6 | C8 | C10 | C11 | 176.2° | 179.9° |
| C6 | C8 | C10 | C12 | 179.0° | 179.9° |
| C6 | C8 | C11 | C14 | 179.1° | 180.0° |
| C6 | C8 | C11 | H15 | 0.9° | 0.1° |
| C8 | C6 | H16 | H17 | 118.8° | 120.0° |
| C8 | C6 | N4 | H18 | 29.4° | 0.1° |
| N17 | C13 | C10 | H8 | 180.0° | 179.9° |
| C13 | N17 | C19 | N22 | 177.0° | 180.0° |
| C13 | N17 | C19 | C16 | 2.9° | 0.3° |
| N17 | C13 | C10 | C8 | 176.8° | 180.0° |
| N17 | C13 | C10 | C12 | 0.6° | 0.1° |
| C19 | N17 | C13 | C10 | 1.7° | 0.1° |
| N17 | C19 | N22 | C16 | 179.9° | 179.7° |
| N17 | C19 | N22 | C25 | 158.9° | 5.4° |
| N17 | C19 | C16 | C12 | 1.9° | 0.6° |
| N17 | C19 | N22 | H7 | 21.0° | 174.6° |
| C19 | N17 | C13 | H8 | 178.4° | 180.0° |
| N17 | C19 | C16 | H9 | 178.1° | 179.7° |
| C13 | C10 | C8 | C12 | 176.3° | 179.9° |
| C13 | C10 | C8 | C11 | 178.9° | 180.0° |
| C13 | C10 | C12 | C16 | 1.6° | 0.3° |
| C13 | C10 | C12 | C15 | 179.1° | 179.9° |
| C19 | N22 | C25 | H7 | 180.0° | 180.0° |
| C19 | N22 | C25 | N28 | 167.1° | 174.6° |
| C19 | N22 | C25 | O27 | 9.2° | 5.1° |
| N22 | C19 | C16 | C12 | 178.0° | 179.7° |
| N22 | C19 | C16 | H9 | 2.0° | 0.0° |
| C25 | N22 | C19 | C16 | 21.0° | 174.9° |
| N22 | C25 | N28 | O27 | 176.5° | 179.7° |
| N22 | C25 | N28 | C29 | 174.8° | 179.8° |
| N22 | C25 | N28 | H1 | 5.2° | 0.3° |
| C19 | C16 | C12 | C10 | 0.3° | 0.6° |
| C19 | C16 | C12 | H9 | 180.0° | 179.7° |
| C19 | C16 | C12 | C15 | 177.8° | 179.8° |
| C16 | C19 | N22 | H7 | 159.1° | 5.1° |
| C8 | C10 | C12 | C16 | 177.9° | 179.6° |
| C10 | C8 | C11 | C14 | 3.0° | 0.1° |
| C8 | C10 | C12 | C15 | 4.6° | 0.0° |
| C8 | C10 | C13 | H8 | 3.1° | 0.1° |
| C10 | C8 | C11 | H15 | 176.9° | 180.0° |
| C10 | C8 | C6 | H16 | 39.4° | 160.0° |
| C10 | C8 | C6 | H17 | 79.8° | 39.9° |
| C12 | C10 | C8 | C11 | 4.8° | 0.1° |
| C10 | C12 | C16 | C15 | 177.5° | 179.6° |
| C10 | C12 | C15 | C14 | 2.5° | 0.0° |
| C10 | C12 | C15 | C18 | 178.8° | 180.0° |
| C12 | C10 | C13 | H8 | 179.4° | 180.0° |
| C10 | C12 | C16 | H9 | 179.7° | 179.7° |
| C8 | C11 | C14 | H15 | 180.0° | 180.0° |
| C8 | C11 | C14 | C15 | 0.9° | 0.0° |
| C8 | C11 | C14 | H14 | 179.1° | 180.0° |
| C11 | C8 | C6 | H16 | 144.4° | 19.9° |
| C11 | C8 | C6 | H17 | 96.4° | 139.9° |
| C30 | C29 | N28 | C25 | 147.4° | 180.0° |
| C30 | C29 | N28 | H2 | 120.1° | 120.1° |
| C30 | C29 | N28 | H3 | 120.1° | 120.0° |
| C30 | C29 | N28 | H1 | 32.6° | 0.0° |
| C30 | C29 | H2 | H3 | 119.6° | 119.9° |
| C29 | C30 | H4 | H5 | 120.0° | 120.0° |
| C29 | C30 | H4 | H6 | 120.0° | 120.0° |
| C29 | C30 | H5 | H6 | 120.0° | 120.0° |
| C25 | N28 | C29 | H1 | 180.0° | 180.0° |
| C25 | N28 | C29 | H2 | 92.5° | 59.9° |
| C25 | N28 | C29 | H3 | 27.3° | 60.0° |
| N28 | C25 | N22 | H7 | 12.8° | 5.4° |
| C29 | N28 | C25 | O27 | 1.6° | 0.1° |
| N28 | C29 | H2 | H3 | 119.6° | 120.0° |
| N28 | C29 | C30 | H4 | 180.0° | 180.0° |
| N28 | C29 | C30 | H5 | 60.0° | 60.0° |
| N28 | C29 | C30 | H6 | 60.0° | 60.0° |
| O27 | C25 | N28 | H1 | 178.3° | 180.0° |
| O27 | C25 | N22 | H7 | 170.8° | 174.9° |
| C16 | C12 | C15 | C14 | 179.9° | 179.7° |
| C16 | C12 | C15 | C18 | 1.4° | 0.4° |
| C11 | C14 | C15 | C12 | 0.7° | 0.0° |
| C11 | C14 | C15 | H14 | 180.0° | 180.0° |
| C11 | C14 | C15 | C18 | 179.4° | 179.9° |
| C12 | C15 | C14 | C18 | 178.7° | 179.9° |
| C12 | C15 | C18 | C21 | 40.4° | 130.0° |
| C12 | C15 | C18 | C20 | 142.9° | 50.3° |
| C15 | C12 | C16 | H9 | 2.2° | 0.1° |
| C12 | C15 | C14 | H14 | 179.3° | 180.0° |
| C14 | C15 | C18 | C21 | 140.9° | 49.9° |
| C14 | C15 | C18 | C20 | 35.7° | 129.7° |
| C15 | C14 | C11 | H15 | 179.0° | 180.0° |
| C15 | C18 | C21 | C20 | 176.8° | 179.7° |
| C15 | C18 | C21 | C24 | 179.3° | 179.9° |
| C15 | C18 | C20 | C23 | 179.8° | 179.8° |
| C15 | C18 | C21 | H10 | 0.7° | 0.1° |
| C15 | C18 | C20 | H13 | 0.2° | 0.0° |
| C18 | C15 | C14 | H14 | 0.6° | 0.0° |
| C18 | C21 | C24 | H10 | 180.0° | 179.9° |
| C21 | C18 | C20 | C23 | 3.0° | 0.5° |
| C18 | C21 | C24 | N26 | 0.8° | 0.0° |
| C18 | C21 | C24 | H11 | 179.2° | 180.0° |
| C21 | C18 | C20 | H13 | 177.0° | 179.7° |
| C20 | C18 | C21 | C24 | 2.5° | 0.2° |
| C18 | C20 | C23 | H13 | 180.0° | 179.8° |
| C18 | C20 | C23 | N26 | 1.9° | 0.5° |
| C20 | C18 | C21 | H10 | 177.5° | 179.8° |
| C18 | C20 | C23 | H12 | 178.1° | 179.8° |
| C21 | C24 | N26 | H11 | 180.0° | 179.9° |
| C21 | C24 | N26 | C23 | 0.5° | 0.0° |
| C20 | C23 | N26 | C24 | 0.0° | 0.2° |
| C20 | C23 | N26 | H12 | 180.0° | 179.7° |
| N26 | C24 | C21 | H10 | 179.2° | 179.9° |
| C24 | N26 | C23 | H12 | 180.0° | 180.0° |
| C23 | N26 | C24 | H11 | 179.5° | 180.0° |
| N26 | C23 | C20 | H13 | 178.2° | 179.7° |
| H1 | N28 | C29 | H2 | 87.5° | 120.0° |
| H1 | N28 | C29 | H3 | 152.8° | 120.0° |
| H2 | C29 | C30 | H4 | 59.9° | 59.9° |
| H2 | C29 | C30 | H5 | 60.1° | 180.0° |
| H2 | C29 | C30 | H6 | 179.9° | 60.0° |
| H3 | C29 | C30 | H4 | 59.9° | 60.0° |
| H3 | C29 | C30 | H5 | 179.8° | 60.0° |
| H3 | C29 | C30 | H6 | 60.2° | 180.0° |
| H4 | C30 | H5 | H6 | 120.0° | 120.0° |
| H10 | C21 | C24 | H11 | 0.8° | 0.0° |
| H12 | C23 | C20 | H13 | 1.8° | 0.0° |
| H14 | C14 | C11 | H15 | 1.0° | 0.0° |
| H16 | C6 | N4 | H18 | 91.0° | 120.0° |
| H17 | C6 | N4 | H18 | 149.8° | 120.0° |
