4DW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | doub | 1.22Å | 1.26Å | |
| O28 | C26 | sing | 1.35Å | 1.26Å | |
| C26 | C25 | sing | 1.47Å | 1.51Å | |
| C25 | C24 | doub | 1.33Å | 1.51Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | N22 | sing | 1.47Å | 1.42Å | |
| C23 | C29 | sing | 1.51Å | 1.51Å | |
| O31 | C29 | doub | 1.21Å | 1.26Å | |
| N22 | C20 | sing | 1.35Å | 1.42Å | |
| C29 | O30 | sing | 1.34Å | 1.26Å | |
| C20 | O21 | doub | 1.22Å | 1.21Å | |
| C20 | C4 | sing | 1.48Å | 1.54Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.34Å | Aromatic |
| C9 | C13 | sing | 1.46Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.39Å | |
| C12 | N18 | sing | 1.37Å | 1.34Å | |
| O15 | C14 | doub | 1.22Å | 1.22Å | |
| C14 | N16 | sing | 1.34Å | 1.34Å | |
| N18 | C17 | sing | 1.36Å | 1.34Å | |
| N16 | C17 | doub | 1.32Å | 1.34Å | |
| C17 | N19 | sing | 1.37Å | 1.42Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| N19 | H13 | sing | 0.97Å | 1.00Å | |
| N22 | H14 | sing | 0.97Å | 1.00Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| O28 | H18 | sing | 0.97Å | 0.95Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | O28 | 120.3° | 120.0° |
| O27 | C26 | C25 | 119.8° | 120.0° |
| O28 | C26 | C25 | 119.9° | 120.0° |
| C26 | O28 | H18 | 109.5° | 117.0° |
| C26 | C25 | C24 | 118.1° | 120.0° |
| C26 | C25 | H17 | 120.9° | 120.0° |
| C25 | C24 | C23 | 117.1° | 120.0° |
| C25 | C24 | H16 | 121.4° | 120.0° |
| C24 | C25 | H17 | 121.0° | 120.0° |
| C24 | C23 | N22 | 112.4° | 109.5° |
| C24 | C23 | C29 | 108.8° | 109.5° |
| C24 | C23 | H15 | 109.3° | 109.5° |
| C23 | C24 | H16 | 121.4° | 120.0° |
| N22 | C23 | C29 | 106.1° | 109.5° |
| C23 | N22 | C20 | 118.1° | 120.0° |
| C23 | N22 | H14 | 120.9° | 120.0° |
| N22 | C23 | H15 | 110.7° | 109.4° |
| C23 | C29 | O31 | 120.6° | 119.9° |
| C23 | C29 | O30 | 118.1° | 120.0° |
| C29 | C23 | H15 | 109.4° | 109.5° |
| O31 | C29 | O30 | 121.2° | 120.1° |
| N22 | C20 | O21 | 122.2° | 120.0° |
| N22 | C20 | C4 | 118.6° | 120.0° |
| C20 | N22 | H14 | 120.9° | 120.0° |
| C29 | O30 | H19 | 109.5° | 117.0° |
| O21 | C20 | C4 | 119.2° | 120.0° |
| C20 | C4 | C5 | 121.0° | 120.1° |
| C20 | C4 | C3 | 117.4° | 120.2° |
| C4 | C5 | C6 | 119.3° | 119.8° |
| C5 | C4 | C3 | 121.5° | 119.7° |
| C4 | C5 | H3 | 120.3° | 120.1° |
| C5 | C6 | C1 | 119.6° | 120.2° |
| C6 | C5 | H3 | 120.3° | 120.1° |
| C5 | C6 | H4 | 120.2° | 119.9° |
| C4 | C3 | C2 | 118.7° | 119.9° |
| C4 | C3 | H2 | 120.7° | 120.1° |
| C6 | C1 | C2 | 120.5° | 120.3° |
| C6 | C1 | C7 | 121.7° | 119.8° |
| C1 | C6 | H4 | 120.2° | 119.9° |
| C3 | C2 | C1 | 120.3° | 120.2° |
| C3 | C2 | H1 | 119.9° | 119.9° |
| C2 | C3 | H2 | 120.6° | 120.1° |
| C2 | C1 | C7 | 117.7° | 119.9° |
| C1 | C2 | H1 | 119.8° | 119.9° |
| C1 | C7 | C8 | 119.7° | 109.5° |
| C1 | C7 | H5 | 106.9° | 109.5° |
| C1 | C7 | H6 | 106.9° | 109.4° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C8 | C7 | H5 | 106.9° | 109.5° |
| C8 | C7 | H6 | 106.9° | 109.4° |
| C7 | C8 | H7 | 108.3° | 109.5° |
| C7 | C8 | H8 | 108.3° | 109.5° |
| C8 | C9 | C10 | 126.1° | 126.8° |
| C8 | C9 | C13 | 126.2° | 126.7° |
| C9 | C8 | H7 | 108.3° | 109.5° |
| C9 | C8 | H8 | 108.3° | 109.4° |
| C9 | C10 | N11 | 107.5° | 109.4° |
| C10 | C9 | C13 | 107.7° | 106.5° |
| C9 | C10 | H9 | 126.2° | 125.3° |
| C10 | N11 | C12 | 109.9° | 110.1° |
| N11 | C10 | H9 | 126.2° | 125.3° |
| C10 | N11 | H10 | 125.1° | 124.9° |
| C9 | C13 | C12 | 106.1° | 106.4° |
| C9 | C13 | C14 | 135.1° | 135.0° |
| N11 | C12 | C13 | 108.8° | 107.5° |
| N11 | C12 | N18 | 131.8° | 134.1° |
| C12 | N11 | H10 | 125.1° | 124.9° |
| C12 | C13 | C14 | 118.9° | 118.6° |
| C13 | C12 | N18 | 119.5° | 118.4° |
| C13 | C14 | O15 | 120.6° | 120.8° |
| C13 | C14 | N16 | 119.6° | 118.5° |
| C12 | N18 | C17 | 120.6° | 120.6° |
| C12 | N18 | H11 | 119.7° | 119.7° |
| O15 | C14 | N16 | 119.8° | 120.7° |
| C14 | N16 | C17 | 120.4° | 121.2° |
| N18 | C17 | N16 | 121.0° | 122.8° |
| N18 | C17 | N19 | 118.7° | 118.6° |
| C17 | N18 | H11 | 119.7° | 119.7° |
| N16 | C17 | N19 | 120.2° | 118.6° |
| C17 | N19 | H12 | 120.0° | 120.1° |
| C17 | N19 | H13 | 120.0° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.4° | 109.4° |
| H12 | N19 | H13 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | O28 | C25 | 179.9° | 180.0° |
| O27 | C26 | C25 | C24 | 2.7° | 0.0° |
| O27 | C26 | C25 | H17 | 177.3° | 180.0° |
| O27 | C26 | O28 | H18 | 0.0° | 0.0° |
| O28 | C26 | C25 | C24 | 177.2° | 180.0° |
| O28 | C26 | C25 | H17 | 2.8° | 0.0° |
| C26 | C25 | C24 | H17 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 162.1° | 180.0° |
| C26 | C25 | C24 | H16 | 17.9° | 0.0° |
| C25 | C26 | O28 | H18 | 180.0° | 180.0° |
| C25 | C24 | C23 | H16 | 180.0° | 180.0° |
| C25 | C24 | C23 | N22 | 31.3° | 115.0° |
| C25 | C24 | C23 | C29 | 86.0° | 125.0° |
| C25 | C24 | C23 | H15 | 154.7° | 4.9° |
| C24 | C23 | N22 | C29 | 118.8° | 120.0° |
| C24 | C23 | N22 | H15 | 122.6° | 120.0° |
| C24 | C23 | C29 | H15 | 119.4° | 120.0° |
| C24 | C23 | C29 | O31 | 13.3° | 120.0° |
| C24 | C23 | N22 | C20 | 143.5° | 155.0° |
| C24 | C23 | C29 | O30 | 166.8° | 60.0° |
| C24 | C23 | N22 | H14 | 36.5° | 25.1° |
| C23 | C24 | C25 | H17 | 17.9° | 0.0° |
| N22 | C23 | C29 | H15 | 119.5° | 120.0° |
| N22 | C23 | C29 | O31 | 107.9° | 0.0° |
| C23 | N22 | C20 | H14 | 180.0° | 179.9° |
| N22 | C23 | C29 | O30 | 72.0° | 180.0° |
| C23 | N22 | C20 | O21 | 0.3° | 0.1° |
| C23 | N22 | C20 | C4 | 179.6° | 180.0° |
| N22 | C23 | C24 | H16 | 148.7° | 65.0° |
| C23 | C29 | O31 | O30 | 179.9° | 180.0° |
| C29 | C23 | N22 | C20 | 97.7° | 85.0° |
| C29 | C23 | N22 | H14 | 82.3° | 94.9° |
| C29 | C23 | C24 | H16 | 94.0° | 55.0° |
| C23 | C29 | O30 | H19 | 180.0° | 180.0° |
| O31 | C29 | C23 | H15 | 132.6° | 120.0° |
| O31 | C29 | O30 | H19 | 0.0° | 0.0° |
| N22 | C20 | O21 | C4 | 179.9° | 179.9° |
| N22 | C20 | C4 | C5 | 5.6° | 0.1° |
| N22 | C20 | C4 | C3 | 174.2° | 180.0° |
| C20 | N22 | C23 | H15 | 20.9° | 35.1° |
| O30 | C29 | C23 | H15 | 47.4° | 60.0° |
| O21 | C20 | C4 | C5 | 174.5° | 180.0° |
| O21 | C20 | C4 | C3 | 5.7° | 0.0° |
| O21 | C20 | N22 | H14 | 179.7° | 180.0° |
| C20 | C4 | C5 | C3 | 179.8° | 180.0° |
| C20 | C4 | C5 | C6 | 180.0° | 179.8° |
| C20 | C4 | C3 | C2 | 179.9° | 180.0° |
| C20 | C4 | C3 | H2 | 0.1° | 0.0° |
| C20 | C4 | C5 | H3 | 0.0° | 0.0° |
| C4 | C20 | N22 | H14 | 0.3° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.2° | 0.4° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | H4 | 180.0° | 179.6° |
| C5 | C6 | C1 | C2 | 0.3° | 0.4° |
| C5 | C6 | C1 | C7 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | C7 | 179.8° | 179.8° |
| C6 | C1 | C7 | C8 | 114.3° | 90.3° |
| C6 | C1 | C2 | H1 | 179.8° | 179.8° |
| C1 | C6 | C5 | H3 | 179.8° | 179.8° |
| C6 | C1 | C7 | H5 | 7.1° | 29.8° |
| C6 | C1 | C7 | H6 | 124.2° | 149.8° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C7 | 180.0° | 180.0° |
| C2 | C1 | C7 | C8 | 65.9° | 89.9° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H4 | 179.7° | 180.0° |
| C2 | C1 | C7 | H5 | 172.6° | 150.0° |
| C2 | C1 | C7 | H6 | 55.5° | 30.0° |
| C1 | C7 | C8 | H5 | 121.4° | 120.0° |
| C1 | C7 | C8 | H6 | 121.5° | 119.9° |
| C1 | C7 | C8 | C9 | 14.4° | 180.0° |
| C7 | C1 | C2 | H1 | 0.1° | 0.0° |
| C7 | C1 | C6 | H4 | 0.0° | 0.2° |
| C1 | C7 | H5 | H6 | 115.4° | 120.0° |
| C1 | C7 | C8 | H7 | 135.1° | 59.9° |
| C1 | C7 | C8 | H8 | 106.3° | 60.0° |
| C7 | C8 | C9 | H7 | 120.7° | 120.1° |
| C7 | C8 | C9 | H8 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 60.8° | 94.6° |
| C7 | C8 | C9 | C13 | 119.2° | 85.0° |
| C8 | C7 | H5 | H6 | 115.4° | 120.0° |
| C7 | C8 | H7 | H8 | 117.8° | 120.0° |
| C8 | C9 | C10 | C13 | 180.0° | 179.7° |
| C8 | C9 | C10 | N11 | 179.9° | 180.0° |
| C8 | C9 | C13 | C12 | 180.0° | 179.8° |
| C8 | C9 | C13 | C14 | 0.2° | 0.0° |
| C9 | C8 | C7 | H5 | 107.0° | 60.0° |
| C9 | C8 | C7 | H6 | 135.9° | 60.1° |
| C9 | C8 | H7 | H8 | 117.9° | 120.0° |
| C8 | C9 | C10 | H9 | 0.1° | 0.1° |
| C9 | C10 | N11 | H9 | 180.0° | 180.0° |
| C9 | C10 | N11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C13 | C12 | 0.0° | 0.4° |
| C10 | C9 | C13 | C14 | 179.8° | 179.7° |
| C10 | C9 | C8 | H7 | 59.9° | 145.3° |
| C10 | C9 | C8 | H8 | 178.5° | 25.4° |
| C9 | C10 | N11 | H10 | 179.9° | 179.9° |
| N11 | C10 | C9 | C13 | 0.1° | 0.3° |
| C10 | N11 | C12 | H10 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 0.1° | 0.3° |
| C10 | N11 | C12 | N18 | 179.9° | 180.0° |
| C9 | C13 | C12 | N11 | 0.0° | 0.5° |
| C9 | C13 | C12 | C14 | 179.8° | 179.9° |
| C9 | C13 | C12 | N18 | 179.9° | 179.8° |
| C9 | C13 | C14 | O15 | 0.2° | 0.0° |
| C9 | C13 | C14 | N16 | 179.9° | 180.0° |
| C13 | C9 | C8 | H7 | 120.1° | 35.0° |
| C13 | C9 | C8 | H8 | 1.5° | 155.0° |
| C13 | C9 | C10 | H9 | 179.9° | 179.8° |
| N11 | C12 | C13 | N18 | 180.0° | 179.7° |
| N11 | C12 | C13 | C14 | 179.9° | 179.7° |
| N11 | C12 | N18 | C17 | 180.0° | 179.1° |
| C12 | N11 | C10 | H9 | 179.9° | 179.9° |
| N11 | C12 | N18 | H11 | 0.0° | 0.1° |
| C12 | C13 | C14 | O15 | 180.0° | 179.8° |
| C12 | C13 | C14 | N16 | 0.2° | 0.2° |
| C13 | C12 | N18 | C17 | 0.0° | 0.5° |
| C13 | C12 | N11 | H10 | 179.9° | 179.8° |
| C13 | C12 | N18 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | N18 | 0.1° | 0.0° |
| C13 | C14 | O15 | N16 | 179.9° | 180.0° |
| C13 | C14 | N16 | C17 | 0.1° | 0.0° |
| C12 | N18 | C17 | H11 | 180.0° | 179.3° |
| C12 | N18 | C17 | N16 | 0.0° | 0.7° |
| C12 | N18 | C17 | N19 | 180.0° | 179.8° |
| N18 | C12 | N11 | H10 | 0.1° | 0.1° |
| O15 | C14 | N16 | C17 | 180.0° | 180.0° |
| C14 | N16 | C17 | N18 | 0.1° | 0.4° |
| C14 | N16 | C17 | N19 | 179.9° | 180.0° |
| N18 | C17 | N16 | N19 | 180.0° | 179.5° |
| N18 | C17 | N19 | H12 | 180.0° | 179.6° |
| N18 | C17 | N19 | H13 | 0.0° | 0.4° |
| N16 | C17 | N18 | H11 | 180.0° | 179.9° |
| N16 | C17 | N19 | H12 | 0.0° | 0.0° |
| N16 | C17 | N19 | H13 | 180.0° | 180.0° |
| N19 | C17 | N18 | H11 | 0.0° | 0.5° |
| C17 | N19 | H12 | H13 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.2° |
| H5 | C7 | C8 | H7 | 13.7° | 180.0° |
| H5 | C7 | C8 | H8 | 132.2° | 60.0° |
| H6 | C7 | C8 | H7 | 103.4° | 60.0° |
| H6 | C7 | C8 | H8 | 15.1° | 180.0° |
| H9 | C10 | N11 | H10 | 0.1° | 0.0° |
| H14 | N22 | C23 | H15 | 159.2° | 145.0° |
| H15 | C23 | C24 | H16 | 25.4° | 175.0° |
| H16 | C24 | C25 | H17 | 162.1° | 180.0° |
