5AY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N19 | doub | 1.31Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | N4 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C | doub | 1.39Å | 1.42Å | Aromatic |
| N4 | C | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.46Å | Aromatic |
| C | N | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | C3 | sing | 1.38Å | 1.41Å | |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| C3 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | N22 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C25 | N22 | sing | 1.46Å | 1.45Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.39Å | |
| C7 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| N22 | N23 | sing | 1.40Å | 1.34Å | Aromatic |
| C9 | O | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C24 | N23 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| N18 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C20 | C21 | 108.4° | 109.0° |
| C20 | N19 | N4 | 108.6° | 108.8° |
| N19 | C20 | H9 | 125.8° | 125.5° |
| C20 | C21 | C | 107.4° | 107.7° |
| C21 | C20 | H9 | 125.8° | 125.5° |
| C20 | C21 | H10 | 126.3° | 126.2° |
| N19 | N4 | C | 106.9° | 107.7° |
| N19 | N4 | C3 | 128.4° | 132.5° |
| C21 | C | N4 | 108.6° | 106.8° |
| C21 | C | N | 130.7° | 132.5° |
| C | C21 | H10 | 126.3° | 126.1° |
| C | N4 | C3 | 124.7° | 119.8° |
| N4 | C | N | 120.7° | 120.6° |
| N4 | C3 | N5 | 117.4° | 120.4° |
| N4 | C3 | C2 | 112.0° | 119.1° |
| C | N | C1 | 115.4° | 120.9° |
| C3 | N5 | C6 | 116.1° | 120.0° |
| N5 | C3 | C2 | 130.6° | 120.5° |
| C3 | N5 | H11 | 107.8° | 120.0° |
| N5 | C6 | C7 | 116.5° | 109.5° |
| C6 | N5 | H11 | 107.8° | 120.0° |
| N5 | C6 | H12 | 107.7° | 109.5° |
| N5 | C6 | H13 | 107.7° | 109.5° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C3 | C2 | H1 | 120.2° | 120.4° |
| N | C1 | C2 | 127.6° | 120.2° |
| N | C1 | O | 117.8° | 119.9° |
| C7 | C8 | N22 | 105.7° | 107.7° |
| C8 | C7 | C6 | 127.9° | 126.0° |
| C8 | C7 | C24 | 104.9° | 108.0° |
| C7 | C8 | H14 | 127.1° | 126.1° |
| C8 | N22 | C25 | 126.3° | 126.0° |
| C8 | N22 | N23 | 113.8° | 108.0° |
| N22 | C8 | H14 | 127.2° | 126.1° |
| C6 | C7 | C24 | 127.2° | 126.0° |
| C7 | C6 | H12 | 107.7° | 109.5° |
| C7 | C6 | H13 | 107.7° | 109.4° |
| C25 | N22 | N23 | 119.9° | 126.0° |
| N22 | C25 | H19 | 109.5° | 109.5° |
| N22 | C25 | H20 | 109.5° | 109.5° |
| N22 | C25 | H21 | 109.5° | 109.5° |
| C2 | C1 | O | 114.6° | 119.9° |
| C1 | C2 | H1 | 120.2° | 120.3° |
| C1 | O | C9 | 112.8° | 117.0° |
| C7 | C24 | N23 | 111.7° | 108.2° |
| C7 | C24 | H18 | 124.1° | 125.9° |
| N22 | N23 | C24 | 104.0° | 108.2° |
| O | C9 | C10 | 108.1° | 109.5° |
| O | C9 | H2 | 109.8° | 109.5° |
| O | C9 | H3 | 109.8° | 109.5° |
| C9 | C10 | C12 | 120.6° | 117.5° |
| C9 | C10 | C11 | 116.6° | 117.5° |
| C10 | C9 | H2 | 109.8° | 109.5° |
| C10 | C9 | H3 | 109.8° | 109.5° |
| C9 | C10 | H4 | 116.1° | 115.6° |
| N23 | C24 | H18 | 124.2° | 125.9° |
| C12 | C10 | C11 | 59.5° | 60.0° |
| C10 | C12 | C11 | 60.5° | 60.0° |
| C10 | C12 | C13 | 120.1° | 117.5° |
| C12 | C10 | H4 | 116.0° | 117.5° |
| C10 | C12 | H7 | 114.6° | 117.4° |
| C10 | C11 | C12 | 59.9° | 60.0° |
| C11 | C10 | H4 | 115.9° | 117.5° |
| C10 | C11 | H5 | 120.0° | 117.5° |
| C10 | C11 | H6 | 120.0° | 117.6° |
| C11 | C12 | C13 | 121.3° | 117.5° |
| C12 | C11 | H5 | 120.0° | 117.4° |
| C12 | C11 | H6 | 120.0° | 117.5° |
| C11 | C12 | H7 | 114.7° | 117.5° |
| C12 | C13 | N18 | 116.9° | 119.6° |
| C12 | C13 | C14 | 121.9° | 119.6° |
| C13 | C12 | H7 | 114.9° | 115.6° |
| C13 | N18 | C17 | 117.9° | 121.7° |
| N18 | C13 | C14 | 121.2° | 120.8° |
| N18 | C17 | C16 | 124.6° | 120.8° |
| N18 | C17 | H17 | 117.7° | 119.6° |
| C13 | C14 | C15 | 119.9° | 119.1° |
| C13 | C14 | H15 | 120.0° | 120.5° |
| C17 | C16 | C15 | 117.2° | 119.1° |
| C17 | C16 | H16 | 121.4° | 120.4° |
| C16 | C17 | H17 | 117.7° | 119.6° |
| C14 | C15 | C16 | 119.2° | 118.4° |
| C14 | C15 | H8 | 120.4° | 120.8° |
| C15 | C14 | H15 | 120.1° | 120.4° |
| C16 | C15 | H8 | 120.4° | 120.8° |
| C15 | C16 | H16 | 121.4° | 120.4° |
| H2 | C9 | H3 | 109.4° | 109.4° |
| H5 | C11 | H6 | 109.5° | 115.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H19 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C20 | C21 | H9 | 180.0° | 180.0° |
| N19 | C20 | C21 | C | 0.1° | 0.0° |
| C20 | N19 | N4 | C | 0.6° | 0.0° |
| C20 | N19 | N4 | C3 | 179.7° | 179.9° |
| N19 | C20 | C21 | H10 | 179.9° | 179.9° |
| C21 | C20 | N19 | N4 | 0.4° | 0.0° |
| C20 | C21 | C | H10 | 180.0° | 179.9° |
| C20 | C21 | C | N4 | 0.3° | 0.0° |
| C20 | C21 | C | N | 179.4° | 180.0° |
| N19 | N4 | C | C21 | 0.6° | 0.0° |
| N19 | N4 | C | C3 | 179.1° | 179.9° |
| N19 | N4 | C | N | 179.2° | 180.0° |
| N19 | N4 | C3 | N5 | 1.5° | 0.1° |
| N19 | N4 | C3 | C2 | 177.8° | 180.0° |
| N4 | N19 | C20 | H9 | 179.5° | 180.0° |
| C21 | C | N4 | N | 179.8° | 180.0° |
| C21 | C | N4 | C3 | 179.7° | 179.9° |
| C21 | C | N | C1 | 178.5° | 179.9° |
| C | C21 | C20 | H9 | 179.9° | 180.0° |
| C | N4 | C3 | N5 | 179.6° | 180.0° |
| C | N4 | C3 | C2 | 1.1° | 0.0° |
| N4 | C | N | C1 | 1.3° | 0.1° |
| N4 | C | C21 | H10 | 179.7° | 179.9° |
| C3 | N4 | C | N | 0.1° | 0.1° |
| N4 | C3 | N5 | C2 | 179.2° | 180.0° |
| N4 | C3 | N5 | C6 | 176.7° | 180.0° |
| N4 | C3 | C2 | C1 | 1.0° | 0.0° |
| N4 | C3 | C2 | H1 | 179.0° | 179.7° |
| N4 | C3 | N5 | H11 | 55.7° | 0.1° |
| C | N | C1 | C2 | 1.4° | 0.1° |
| C | N | C1 | O | 179.2° | 179.8° |
| N | C | C21 | H10 | 0.6° | 0.0° |
| C3 | N5 | C6 | H11 | 121.0° | 179.9° |
| C3 | N5 | C6 | C7 | 72.2° | 180.0° |
| N5 | C3 | C2 | C1 | 179.7° | 180.0° |
| N5 | C3 | C2 | H1 | 0.3° | 0.3° |
| C3 | N5 | C6 | H12 | 166.8° | 60.0° |
| C3 | N5 | C6 | H13 | 48.8° | 60.0° |
| C6 | N5 | C3 | C2 | 4.1° | 0.0° |
| N5 | C6 | C7 | C8 | 8.0° | 89.7° |
| N5 | C6 | C7 | H12 | 121.0° | 120.0° |
| N5 | C6 | C7 | H13 | 121.0° | 120.0° |
| N5 | C6 | C7 | C24 | 170.2° | 90.0° |
| N5 | C6 | H12 | H13 | 116.8° | 120.0° |
| C3 | C2 | C1 | N | 0.2° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | O | 179.6° | 179.7° |
| C2 | C3 | N5 | H11 | 125.1° | 180.0° |
| N | C1 | C2 | O | 179.5° | 179.7° |
| N | C1 | O | C9 | 0.9° | 0.3° |
| N | C1 | C2 | H1 | 179.9° | 179.6° |
| C7 | C8 | N22 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | C24 | 178.2° | 179.7° |
| C7 | C8 | N22 | C25 | 179.6° | 180.0° |
| C7 | C8 | N22 | N23 | 0.8° | 0.1° |
| C8 | C7 | C24 | N23 | 0.4° | 0.0° |
| C8 | C7 | C6 | H12 | 113.0° | 30.3° |
| C8 | C7 | C6 | H13 | 129.0° | 150.3° |
| C8 | C7 | C24 | H18 | 179.6° | 179.8° |
| N22 | C8 | C7 | C6 | 178.7° | 179.7° |
| C8 | N22 | C25 | N23 | 178.7° | 179.9° |
| N22 | C8 | C7 | C24 | 0.2° | 0.0° |
| C8 | N22 | N23 | C24 | 1.0° | 0.1° |
| C8 | N22 | C25 | H19 | 178.7° | 90.0° |
| C8 | N22 | C25 | H20 | 58.7° | 150.0° |
| C8 | N22 | C25 | H21 | 61.3° | 29.9° |
| C6 | C7 | C24 | N23 | 178.1° | 179.7° |
| C7 | C6 | N5 | H11 | 48.7° | 0.1° |
| C7 | C6 | H12 | H13 | 116.8° | 120.0° |
| C6 | C7 | C8 | H14 | 1.3° | 0.3° |
| C6 | C7 | C24 | H18 | 1.9° | 0.0° |
| C25 | N22 | N23 | C24 | 179.9° | 180.0° |
| C25 | N22 | C8 | H14 | 0.4° | 0.0° |
| N22 | C25 | H19 | H20 | 120.0° | 120.0° |
| N22 | C25 | H19 | H21 | 120.0° | 120.0° |
| N22 | C25 | H20 | H21 | 120.0° | 120.0° |
| C2 | C1 | O | C9 | 179.6° | 180.0° |
| C1 | O | C9 | C10 | 179.5° | 180.0° |
| O | C1 | C2 | H1 | 0.4° | 0.0° |
| C1 | O | C9 | H2 | 60.7° | 60.0° |
| C1 | O | C9 | H3 | 59.7° | 60.0° |
| C7 | C24 | N23 | N22 | 0.9° | 0.0° |
| C7 | C24 | N23 | H18 | 180.0° | 179.8° |
| C24 | C7 | C6 | H12 | 68.8° | 150.0° |
| C24 | C7 | C6 | H13 | 49.2° | 30.0° |
| C24 | C7 | C8 | H14 | 179.8° | 180.0° |
| N23 | N22 | C8 | H14 | 179.2° | 180.0° |
| N22 | N23 | C24 | H18 | 179.1° | 179.7° |
| N23 | N22 | C25 | H19 | 0.0° | 90.0° |
| N23 | N22 | C25 | H20 | 120.0° | 30.0° |
| N23 | N22 | C25 | H21 | 120.0° | 150.0° |
| O | C9 | C10 | H2 | 119.8° | 120.0° |
| O | C9 | C10 | H3 | 119.8° | 120.0° |
| O | C9 | C10 | C12 | 147.3° | 175.0° |
| O | C9 | C10 | C11 | 78.5° | 116.4° |
| O | C9 | H2 | H3 | 120.6° | 120.0° |
| O | C9 | C10 | H4 | 63.6° | 29.3° |
| C9 | C10 | C12 | C11 | 104.8° | 107.5° |
| C9 | C10 | C12 | H4 | 149.2° | 145.1° |
| C9 | C10 | C11 | H4 | 142.2° | 145.0° |
| C9 | C10 | C12 | C13 | 144.0° | 145.0° |
| C10 | C9 | H2 | H3 | 120.6° | 120.0° |
| C9 | C10 | C11 | H5 | 139.0° | 145.0° |
| C9 | C10 | C11 | H6 | 2.0° | 0.0° |
| C9 | C10 | C12 | H7 | 0.8° | 0.0° |
| C12 | C10 | C11 | H4 | 106.3° | 107.5° |
| C10 | C12 | C11 | C13 | 109.4° | 107.5° |
| C10 | C12 | C11 | H7 | 105.4° | 107.4° |
| C10 | C12 | C13 | H7 | 143.1° | 145.6° |
| C10 | C12 | C13 | N18 | 75.0° | 95.2° |
| C10 | C12 | C13 | C14 | 106.5° | 85.0° |
| C12 | C10 | C9 | H2 | 27.5° | 55.0° |
| C12 | C10 | C9 | H3 | 92.9° | 65.0° |
| C12 | C10 | C11 | H5 | 109.5° | 107.4° |
| C12 | C10 | C11 | H6 | 109.5° | 107.5° |
| C11 | C10 | C9 | H2 | 41.3° | 123.6° |
| C11 | C10 | C9 | H3 | 161.7° | 3.6° |
| C10 | C11 | H5 | H6 | 144.7° | 145.7° |
| C11 | C12 | C13 | H7 | 145.2° | 145.7° |
| C11 | C12 | C13 | N18 | 146.7° | 163.8° |
| C11 | C12 | C13 | C14 | 34.7° | 16.4° |
| C12 | C11 | H5 | H6 | 144.8° | 145.6° |
| C12 | C13 | N18 | C14 | 178.6° | 179.8° |
| C12 | C13 | N18 | C17 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 179.2° | 180.0° |
| C13 | C12 | C10 | H4 | 5.2° | 0.1° |
| C13 | C12 | C11 | H5 | 0.1° | 0.0° |
| C13 | C12 | C11 | H6 | 141.2° | 145.0° |
| C12 | C13 | C14 | H15 | 0.8° | 0.0° |
| C13 | N18 | C17 | C16 | 0.9° | 0.0° |
| N18 | C13 | C14 | C15 | 0.7° | 0.2° |
| N18 | C13 | C12 | H7 | 68.1° | 50.4° |
| N18 | C13 | C14 | H15 | 179.3° | 179.8° |
| C13 | N18 | C17 | H17 | 179.1° | 179.8° |
| C17 | N18 | C13 | C14 | 1.1° | 0.2° |
| N18 | C17 | C16 | H17 | 180.0° | 179.8° |
| N18 | C17 | C16 | C15 | 0.3° | 0.3° |
| N18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H7 | 110.5° | 129.4° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.3° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | H8 | 179.9° | 179.8° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| H2 | C9 | C10 | H4 | 176.6° | 90.7° |
| H3 | C9 | C10 | H4 | 56.2° | 149.3° |
| H4 | C10 | C11 | H5 | 3.2° | 0.0° |
| H4 | C10 | C11 | H6 | 144.2° | 145.0° |
| H4 | C10 | C12 | H7 | 148.4° | 145.0° |
| H5 | C11 | C12 | H7 | 145.2° | 145.0° |
| H6 | C11 | C12 | H7 | 4.0° | 0.1° |
| H8 | C15 | C14 | H15 | 0.1° | 0.0° |
| H8 | C15 | C16 | H16 | 0.1° | 0.0° |
| H9 | C20 | C21 | H10 | 0.1° | 0.1° |
| H11 | N5 | C6 | H12 | 72.2° | 120.0° |
| H11 | N5 | C6 | H13 | 169.8° | 119.9° |
| H16 | C16 | C17 | H17 | 0.3° | 0.2° |
| H19 | C25 | H20 | H21 | 120.0° | 119.9° |
