1WY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.70Å | |
| N25 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| N25 | C26 | sing | 1.38Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C26 | C29 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C24 | sing | 1.40Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.47Å | 1.38Å | Aromatic |
| C22 | C3 | sing | 1.48Å | 1.47Å | |
| C24 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C30 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N4 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.40Å | |
| O18 | C17 | doub | 1.21Å | 1.21Å | |
| N7 | C8 | sing | 1.40Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C17 | sing | 1.51Å | 1.48Å | |
| C17 | N16 | sing | 1.35Å | 1.39Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | C11 | sing | 1.40Å | 1.43Å | |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O14 | sing | 1.36Å | 1.37Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| N25 | H13 | sing | 0.97Å | 1.00Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C3 | 122.1° | 120.8° |
| CL1 | C5 | C6 | 116.8° | 120.8° |
| C23 | N25 | C26 | 108.6° | 110.2° |
| N25 | C23 | C22 | 109.0° | 109.8° |
| N25 | C23 | H8 | 125.5° | 125.1° |
| C23 | N25 | H13 | 125.7° | 124.9° |
| N25 | C26 | C29 | 129.5° | 133.2° |
| N25 | C26 | C24 | 108.8° | 107.4° |
| C26 | N25 | H13 | 125.7° | 124.9° |
| C23 | C22 | C24 | 105.9° | 106.6° |
| C23 | C22 | C3 | 128.2° | 126.7° |
| C22 | C23 | H8 | 125.5° | 125.1° |
| C29 | C26 | C24 | 121.7° | 119.4° |
| C26 | C29 | C30 | 118.7° | 119.9° |
| C26 | C29 | H12 | 120.6° | 120.0° |
| C26 | C24 | C22 | 107.7° | 106.0° |
| C26 | C24 | C27 | 120.2° | 120.0° |
| C29 | C30 | C28 | 119.9° | 120.6° |
| C29 | C30 | H10 | 120.1° | 119.7° |
| C30 | C29 | H12 | 120.7° | 120.0° |
| C3 | C5 | C6 | 121.1° | 118.4° |
| C5 | C3 | C22 | 125.2° | 120.6° |
| C5 | C3 | N1 | 117.7° | 119.0° |
| C5 | C6 | N4 | 119.9° | 119.3° |
| C5 | C6 | H1 | 120.1° | 120.3° |
| C24 | C22 | C3 | 125.9° | 126.7° |
| C22 | C24 | C27 | 132.0° | 134.0° |
| C22 | C3 | N1 | 117.1° | 120.5° |
| C24 | C27 | C28 | 119.0° | 119.7° |
| C24 | C27 | H9 | 120.5° | 120.2° |
| C3 | N1 | C2 | 121.7° | 120.6° |
| C6 | N4 | C2 | 119.2° | 121.0° |
| N4 | C6 | H1 | 120.0° | 120.3° |
| C30 | C28 | C27 | 120.4° | 120.3° |
| C28 | C30 | H10 | 120.0° | 119.7° |
| C30 | C28 | H11 | 119.8° | 119.9° |
| C28 | C27 | H9 | 120.5° | 120.1° |
| C27 | C28 | H11 | 119.8° | 119.8° |
| N1 | C2 | N4 | 120.4° | 121.8° |
| N1 | C2 | N7 | 121.7° | 119.1° |
| N4 | C2 | N7 | 117.9° | 119.1° |
| C2 | N7 | C8 | 125.4° | 120.0° |
| C2 | N7 | H14 | 117.3° | 119.9° |
| O18 | C17 | C19 | 120.5° | 120.0° |
| O18 | C17 | N16 | 120.6° | 120.0° |
| N7 | C8 | C9 | 124.3° | 120.1° |
| N7 | C8 | C10 | 115.3° | 120.0° |
| C8 | N7 | H14 | 117.3° | 120.1° |
| C20 | C19 | C17 | 113.3° | 109.5° |
| C20 | C19 | H6 | 108.5° | 109.5° |
| C20 | C19 | H7 | 108.5° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.4° |
| C19 | C20 | H20 | 109.5° | 109.4° |
| C19 | C17 | N16 | 119.0° | 120.1° |
| C17 | C19 | H6 | 108.5° | 109.5° |
| C17 | C19 | H7 | 108.5° | 109.5° |
| C17 | N16 | C11 | 130.4° | 120.0° |
| C17 | N16 | H17 | 114.8° | 120.0° |
| C8 | C9 | C11 | 120.1° | 119.9° |
| C9 | C8 | C10 | 120.2° | 119.8° |
| C8 | C9 | H16 | 119.9° | 120.0° |
| C9 | C11 | N16 | 124.0° | 120.0° |
| C9 | C11 | C13 | 118.8° | 120.1° |
| C11 | C9 | H16 | 120.0° | 120.1° |
| C8 | C10 | O14 | 117.4° | 120.0° |
| C8 | C10 | C12 | 119.5° | 120.0° |
| N16 | C11 | C13 | 117.2° | 120.0° |
| C11 | N16 | H17 | 114.8° | 120.0° |
| C11 | C13 | C12 | 121.2° | 120.1° |
| C11 | C13 | H15 | 119.4° | 119.9° |
| O14 | C10 | C12 | 123.1° | 120.1° |
| C10 | O14 | C15 | 125.6° | 117.0° |
| C10 | C12 | C13 | 120.2° | 120.1° |
| C10 | C12 | H2 | 119.9° | 119.9° |
| O14 | C15 | H3 | 109.5° | 109.5° |
| O14 | C15 | H4 | 109.4° | 109.4° |
| O14 | C15 | H5 | 109.5° | 109.4° |
| C13 | C12 | H2 | 119.9° | 120.0° |
| C12 | C13 | H15 | 119.4° | 120.0° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.4° |
| H18 | C20 | H19 | 109.4° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C3 | C6 | 179.9° | 179.7° |
| CL1 | C5 | C3 | C22 | 0.4° | 0.1° |
| CL1 | C5 | C3 | N1 | 179.8° | 180.0° |
| CL1 | C5 | C6 | N4 | 179.9° | 180.0° |
| CL1 | C5 | C6 | H1 | 0.1° | 0.3° |
| C23 | N25 | C26 | H13 | 180.0° | 179.9° |
| N25 | C23 | C22 | H8 | 180.0° | 179.8° |
| C23 | N25 | C26 | C29 | 179.8° | 179.7° |
| C23 | N25 | C26 | C24 | 0.1° | 0.3° |
| N25 | C23 | C22 | C24 | 1.1° | 0.3° |
| N25 | C23 | C22 | C3 | 179.3° | 179.8° |
| C26 | N25 | C23 | C22 | 0.7° | 0.0° |
| N25 | C26 | C29 | C24 | 179.7° | 180.0° |
| N25 | C26 | C29 | C30 | 179.8° | 179.0° |
| N25 | C26 | C24 | C22 | 0.8° | 0.4° |
| N25 | C26 | C24 | C27 | 179.9° | 180.0° |
| C26 | N25 | C23 | H8 | 179.4° | 179.7° |
| N25 | C26 | C29 | H12 | 0.2° | 0.5° |
| C23 | C22 | C24 | C26 | 1.1° | 0.4° |
| C23 | C22 | C3 | C5 | 22.7° | 48.9° |
| C23 | C22 | C24 | C3 | 178.2° | 180.0° |
| C23 | C22 | C24 | C27 | 179.7° | 180.0° |
| C23 | C22 | C3 | N1 | 157.9° | 131.1° |
| C22 | C23 | N25 | H13 | 179.3° | 180.0° |
| C26 | C29 | C30 | H12 | 180.0° | 178.5° |
| C29 | C26 | C24 | C22 | 179.5° | 179.6° |
| C29 | C26 | C24 | C27 | 0.1° | 0.0° |
| C26 | C29 | C30 | C28 | 0.2° | 1.5° |
| C26 | C29 | C30 | H10 | 179.8° | 179.4° |
| C29 | C26 | N25 | H13 | 0.2° | 0.2° |
| C24 | C26 | C29 | C30 | 0.1° | 1.0° |
| C26 | C24 | C22 | C27 | 179.2° | 179.5° |
| C26 | C24 | C22 | C3 | 179.3° | 179.6° |
| C26 | C24 | C27 | C28 | 0.0° | 0.5° |
| C26 | C24 | C27 | H9 | 180.0° | 179.6° |
| C24 | C26 | C29 | H12 | 179.9° | 179.5° |
| C24 | C26 | N25 | H13 | 179.9° | 179.8° |
| C29 | C30 | C28 | H10 | 180.0° | 179.1° |
| C29 | C30 | C28 | C27 | 0.3° | 0.9° |
| C29 | C30 | C28 | H11 | 179.7° | 179.0° |
| C5 | C3 | C22 | C24 | 155.2° | 131.1° |
| C5 | C3 | C22 | N1 | 179.4° | 180.0° |
| C3 | C5 | C6 | N4 | 0.2° | 0.3° |
| C5 | C3 | N1 | C2 | 0.8° | 0.0° |
| C3 | C5 | C6 | H1 | 179.8° | 180.0° |
| C6 | C5 | C3 | C22 | 179.5° | 179.7° |
| C6 | C5 | C3 | N1 | 0.0° | 0.3° |
| C5 | C6 | N4 | H1 | 180.0° | 179.7° |
| C5 | C6 | N4 | C2 | 0.4° | 0.0° |
| C24 | C22 | C3 | N1 | 24.3° | 48.9° |
| C22 | C24 | C27 | C28 | 179.1° | 180.0° |
| C24 | C22 | C23 | H8 | 178.9° | 180.0° |
| C22 | C24 | C27 | H9 | 0.9° | 0.1° |
| C3 | C22 | C24 | C27 | 1.5° | 0.1° |
| C22 | C3 | N1 | C2 | 179.7° | 180.0° |
| C3 | C22 | C23 | H8 | 0.8° | 0.0° |
| C24 | C27 | C28 | C30 | 0.2° | 0.1° |
| C24 | C27 | C28 | H9 | 180.0° | 179.9° |
| C24 | C27 | C28 | H11 | 179.8° | 180.0° |
| C3 | N1 | C2 | N4 | 1.4° | 0.3° |
| C3 | N1 | C2 | N7 | 178.3° | 180.0° |
| C6 | N4 | C2 | N1 | 1.2° | 0.3° |
| C6 | N4 | C2 | N7 | 178.5° | 180.0° |
| C30 | C28 | C27 | H11 | 180.0° | 179.9° |
| C30 | C28 | C27 | H9 | 179.7° | 180.0° |
| C28 | C30 | C29 | H12 | 179.9° | 179.9° |
| C27 | C28 | C30 | H10 | 179.7° | 180.0° |
| N1 | C2 | N4 | N7 | 179.7° | 179.7° |
| N1 | C2 | N7 | C8 | 0.3° | 173.7° |
| N1 | C2 | N7 | H14 | 179.7° | 6.4° |
| N4 | C2 | N7 | C8 | 179.4° | 6.0° |
| C2 | N4 | C6 | H1 | 179.6° | 179.7° |
| N4 | C2 | N7 | H14 | 0.6° | 173.9° |
| C2 | N7 | C8 | H14 | 180.0° | 179.9° |
| C2 | N7 | C8 | C9 | 22.3° | 28.8° |
| C2 | N7 | C8 | C10 | 152.8° | 150.9° |
| O18 | C17 | C19 | C20 | 50.2° | 0.0° |
| O18 | C17 | C19 | N16 | 178.5° | 180.0° |
| O18 | C17 | N16 | C11 | 2.8° | 5.1° |
| O18 | C17 | C19 | H6 | 170.8° | 120.0° |
| O18 | C17 | C19 | H7 | 70.4° | 120.1° |
| O18 | C17 | N16 | H17 | 177.2° | 174.9° |
| N7 | C8 | C9 | C10 | 174.9° | 179.8° |
| N7 | C8 | C9 | C11 | 175.3° | 179.8° |
| N7 | C8 | C10 | O14 | 4.9° | 0.0° |
| N7 | C8 | C10 | C12 | 176.1° | 180.0° |
| N7 | C8 | C9 | H16 | 4.7° | 0.2° |
| C20 | C19 | C17 | H6 | 120.6° | 120.0° |
| C20 | C19 | C17 | H7 | 120.6° | 120.1° |
| C20 | C19 | C17 | N16 | 131.3° | 180.0° |
| C20 | C19 | H6 | H7 | 118.3° | 120.0° |
| C19 | C20 | H18 | H19 | 120.0° | 120.0° |
| C19 | C20 | H18 | H20 | 120.0° | 120.0° |
| C19 | C20 | H19 | H20 | 120.0° | 119.9° |
| C19 | C17 | N16 | C11 | 178.7° | 175.0° |
| C17 | C19 | H6 | H7 | 118.2° | 120.0° |
| C19 | C17 | N16 | H17 | 1.2° | 5.1° |
| C17 | C19 | C20 | H18 | 180.0° | 60.0° |
| C17 | C19 | C20 | H19 | 60.0° | 180.0° |
| C17 | C19 | C20 | H20 | 60.0° | 60.1° |
| C17 | N16 | C11 | C9 | 16.0° | 145.2° |
| C17 | N16 | C11 | H17 | 180.0° | 180.0° |
| C17 | N16 | C11 | C13 | 163.2° | 34.6° |
| N16 | C17 | C19 | H6 | 10.8° | 60.0° |
| N16 | C17 | C19 | H7 | 108.1° | 60.0° |
| C8 | C9 | C11 | H16 | 180.0° | 180.0° |
| C8 | C9 | C11 | N16 | 179.0° | 179.8° |
| C8 | C9 | C11 | C13 | 0.2° | 0.0° |
| C9 | C8 | C10 | O14 | 179.7° | 179.8° |
| C9 | C8 | C10 | C12 | 0.7° | 0.3° |
| C9 | C8 | N7 | H14 | 157.6° | 151.2° |
| C11 | C9 | C8 | C10 | 0.4° | 0.0° |
| C9 | C11 | N16 | C13 | 179.2° | 179.8° |
| C9 | C11 | C13 | C12 | 0.3° | 0.3° |
| C9 | C11 | C13 | H15 | 179.7° | 180.0° |
| C9 | C11 | N16 | H17 | 164.0° | 34.8° |
| C8 | C10 | O14 | C12 | 179.0° | 180.0° |
| C8 | C10 | O14 | C15 | 160.7° | 180.0° |
| C8 | C10 | C12 | C13 | 0.8° | 0.5° |
| C8 | C10 | C12 | H2 | 179.2° | 180.0° |
| C10 | C8 | N7 | H14 | 27.2° | 29.0° |
| C10 | C8 | C9 | H16 | 179.6° | 180.0° |
| N16 | C11 | C13 | C12 | 178.9° | 179.9° |
| N16 | C11 | C13 | H15 | 1.1° | 0.2° |
| N16 | C11 | C9 | H16 | 1.0° | 0.2° |
| C11 | C13 | C12 | C10 | 0.6° | 0.5° |
| C11 | C13 | C12 | H15 | 180.0° | 179.8° |
| C11 | C13 | C12 | H2 | 179.4° | 180.0° |
| C13 | C11 | C9 | H16 | 179.8° | 180.0° |
| C13 | C11 | N16 | H17 | 16.8° | 145.4° |
| O14 | C10 | C12 | C13 | 179.8° | 179.5° |
| O14 | C10 | C12 | H2 | 0.2° | 0.1° |
| C10 | O14 | C15 | H3 | 180.0° | 180.0° |
| C10 | O14 | C15 | H4 | 60.0° | 60.0° |
| C10 | O14 | C15 | H5 | 60.0° | 60.0° |
| C12 | C10 | O14 | C15 | 20.3° | 0.1° |
| C10 | C12 | C13 | H2 | 180.0° | 179.4° |
| C10 | C12 | C13 | H15 | 179.3° | 179.7° |
| O14 | C15 | H3 | H4 | 120.0° | 120.0° |
| O14 | C15 | H3 | H5 | 120.0° | 120.0° |
| O14 | C15 | H4 | H5 | 120.0° | 119.9° |
| H2 | C12 | C13 | H15 | 0.6° | 0.2° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C19 | C20 | H18 | 59.4° | 60.0° |
| H6 | C19 | C20 | H19 | 60.6° | 60.0° |
| H6 | C19 | C20 | H20 | 179.4° | 179.9° |
| H7 | C19 | C20 | H18 | 59.4° | 179.9° |
| H7 | C19 | C20 | H19 | 179.4° | 59.9° |
| H7 | C19 | C20 | H20 | 60.6° | 60.0° |
| H8 | C23 | N25 | H13 | 0.6° | 0.2° |
| H9 | C27 | C28 | H11 | 0.2° | 0.1° |
| H10 | C30 | C28 | H11 | 0.3° | 0.1° |
| H10 | C30 | C29 | H12 | 0.2° | 1.0° |
| H18 | C20 | H19 | H20 | 120.0° | 120.0° |
