5OE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C16 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.34Å | Aromatic |
| N5 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.44Å | |
| C18 | C19 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C | doub | 1.41Å | 1.41Å | Aromatic |
| N6 | C19 | sing | 1.35Å | 1.34Å | Aromatic |
| N6 | C21 | sing | 1.46Å | 1.46Å | |
| C1 | C | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N | doub | 1.32Å | 1.31Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N3 | sing | 1.46Å | 1.46Å | |
| C11 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | O | sing | 1.36Å | 1.37Å | |
| O | C10 | sing | 1.43Å | 1.42Å | |
| C13 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C20 | C18 | 112.0° | 108.1° |
| C20 | N7 | N6 | 104.2° | 108.7° |
| N7 | C20 | H5 | 124.0° | 126.0° |
| C20 | C18 | C17 | 128.7° | 126.3° |
| C20 | C18 | C19 | 104.1° | 107.5° |
| C18 | C20 | H5 | 124.0° | 125.9° |
| N5 | C16 | C15 | 124.0° | 122.0° |
| C16 | N5 | C17 | 119.6° | 122.7° |
| N5 | C16 | H6 | 118.0° | 119.0° |
| C16 | C15 | C1 | 118.4° | 118.8° |
| C15 | C16 | H6 | 118.0° | 119.0° |
| C16 | C15 | H7 | 120.8° | 120.6° |
| N7 | N6 | C19 | 112.9° | 108.2° |
| N7 | N6 | C21 | 119.5° | 125.9° |
| N5 | C17 | C18 | 115.7° | 120.2° |
| N5 | C17 | C | 120.8° | 119.6° |
| C17 | C18 | C19 | 127.3° | 126.3° |
| C18 | C17 | C | 123.5° | 120.2° |
| C18 | C19 | N6 | 106.8° | 107.6° |
| C18 | C19 | H4 | 126.6° | 126.2° |
| C15 | C1 | C | 118.0° | 118.5° |
| C15 | C1 | C2 | 126.8° | 123.0° |
| C1 | C15 | H7 | 120.8° | 120.6° |
| C17 | C | C1 | 119.2° | 118.4° |
| C17 | C | N1 | 119.1° | 122.8° |
| C19 | N6 | C21 | 127.6° | 125.8° |
| N6 | C19 | H4 | 126.6° | 126.2° |
| N6 | C21 | H1 | 109.5° | 109.5° |
| N6 | C21 | H2 | 109.5° | 109.5° |
| N6 | C21 | H3 | 109.4° | 109.5° |
| C | C1 | C2 | 115.1° | 118.6° |
| C1 | C | N1 | 121.6° | 118.8° |
| C1 | C2 | N | 124.4° | 118.3° |
| C1 | C2 | H8 | 117.8° | 120.8° |
| C | N1 | C3 | 116.3° | 120.1° |
| N1 | C3 | N | 126.8° | 122.7° |
| N1 | C3 | N2 | 116.4° | 118.6° |
| C2 | N | C3 | 115.7° | 121.5° |
| N | C2 | H8 | 117.8° | 120.9° |
| N | C3 | N2 | 116.7° | 118.6° |
| C3 | N2 | C4 | 132.6° | 120.0° |
| C3 | N2 | H9 | 113.7° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.1° |
| C5 | C6 | H14 | 119.6° | 119.9° |
| C6 | C5 | H15 | 120.0° | 119.9° |
| C5 | C4 | N2 | 122.6° | 120.0° |
| C5 | C4 | C9 | 119.2° | 120.1° |
| C4 | C5 | H15 | 120.0° | 120.0° |
| C6 | C7 | C11 | 121.1° | 120.0° |
| C6 | C7 | C8 | 119.5° | 119.9° |
| C7 | C6 | H14 | 119.6° | 120.0° |
| N2 | C4 | C9 | 118.2° | 119.9° |
| C4 | N2 | H9 | 113.7° | 120.0° |
| C4 | C9 | C8 | 120.6° | 119.9° |
| C4 | C9 | O | 114.7° | 120.1° |
| C11 | C12 | N3 | 106.8° | 107.6° |
| C12 | C11 | C7 | 129.6° | 126.2° |
| C12 | C11 | C13 | 104.1° | 107.5° |
| C11 | C12 | H20 | 126.6° | 126.2° |
| C12 | N3 | C14 | 127.6° | 125.9° |
| C12 | N3 | N4 | 112.9° | 108.2° |
| N3 | C12 | H20 | 126.6° | 126.2° |
| C11 | C7 | C8 | 119.3° | 120.0° |
| C7 | C11 | C13 | 126.3° | 126.2° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C7 | C8 | H13 | 120.0° | 120.1° |
| C14 | N3 | N4 | 119.5° | 125.9° |
| N3 | C14 | H17 | 109.5° | 109.5° |
| N3 | C14 | H18 | 109.5° | 109.5° |
| N3 | C14 | H19 | 109.5° | 109.5° |
| C11 | C13 | N4 | 112.0° | 108.1° |
| C11 | C13 | H16 | 124.0° | 125.9° |
| N3 | N4 | C13 | 104.3° | 108.5° |
| C8 | C9 | O | 124.7° | 120.0° |
| C9 | C8 | H13 | 120.0° | 120.0° |
| C9 | O | C10 | 117.8° | 117.0° |
| O | C10 | H10 | 109.5° | 109.5° |
| O | C10 | H11 | 109.5° | 109.5° |
| O | C10 | H12 | 109.4° | 109.4° |
| N4 | C13 | H16 | 124.0° | 125.9° |
| H1 | C21 | H2 | 109.5° | 109.4° |
| H1 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.4° | 109.4° |
| H17 | C14 | H19 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C20 | C18 | H5 | 180.0° | 179.8° |
| N7 | C20 | C18 | C17 | 177.8° | 179.9° |
| N7 | C20 | C18 | C19 | 0.3° | 0.3° |
| C20 | N7 | N6 | C19 | 0.1° | 0.0° |
| C20 | N7 | N6 | C21 | 179.5° | 179.7° |
| C18 | C20 | N7 | N6 | 0.1° | 0.2° |
| C20 | C18 | C17 | N5 | 25.6° | 145.2° |
| C20 | C18 | C17 | C19 | 177.7° | 179.7° |
| C20 | C18 | C17 | C | 152.0° | 35.1° |
| C20 | C18 | C19 | N6 | 0.3° | 0.4° |
| C20 | C18 | C19 | H4 | 179.7° | 179.6° |
| N5 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | N5 | C17 | C18 | 177.1° | 180.0° |
| N5 | C16 | C15 | C1 | 0.2° | 0.0° |
| C16 | N5 | C17 | C | 0.6° | 0.2° |
| N5 | C16 | C15 | H7 | 179.8° | 179.9° |
| C15 | C16 | N5 | C17 | 0.3° | 0.0° |
| C16 | C15 | C1 | H7 | 180.0° | 179.9° |
| C16 | C15 | C1 | C | 0.4° | 0.3° |
| C16 | C15 | C1 | C2 | 176.4° | 180.0° |
| N7 | N6 | C19 | C18 | 0.3° | 0.3° |
| N7 | N6 | C19 | C21 | 179.5° | 179.7° |
| N7 | N6 | C21 | H1 | 0.0° | 90.3° |
| N7 | N6 | C21 | H2 | 120.0° | 29.6° |
| N7 | N6 | C21 | H3 | 120.0° | 149.7° |
| N7 | N6 | C19 | H4 | 179.7° | 179.7° |
| N6 | N7 | C20 | H5 | 179.8° | 180.0° |
| N5 | C17 | C18 | C | 177.6° | 179.7° |
| N5 | C17 | C18 | C19 | 156.7° | 35.1° |
| N5 | C17 | C | C1 | 0.4° | 0.5° |
| N5 | C17 | C | N1 | 178.2° | 179.7° |
| C17 | N5 | C16 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | N6 | 177.8° | 179.9° |
| C18 | C17 | C | C1 | 177.1° | 179.8° |
| C18 | C17 | C | N1 | 0.7° | 0.0° |
| C17 | C18 | C19 | H4 | 2.2° | 0.1° |
| C17 | C18 | C20 | H5 | 2.2° | 0.1° |
| C19 | C18 | C17 | C | 25.7° | 144.6° |
| C18 | C19 | N6 | H4 | 180.0° | 180.0° |
| C18 | C19 | N6 | C21 | 179.2° | 179.9° |
| C19 | C18 | C20 | H5 | 179.7° | 179.8° |
| C15 | C1 | C | C17 | 0.1° | 0.5° |
| C15 | C1 | C | C2 | 176.5° | 179.8° |
| C15 | C1 | C | N1 | 177.7° | 179.7° |
| C15 | C1 | C2 | N | 176.9° | 179.1° |
| C1 | C15 | C16 | H6 | 179.8° | 179.9° |
| C15 | C1 | C2 | H8 | 3.2° | 0.0° |
| C17 | C | C1 | N1 | 177.7° | 179.8° |
| C17 | C | C1 | C2 | 176.6° | 179.7° |
| C17 | C | N1 | C3 | 177.0° | 179.9° |
| C19 | N6 | C21 | H1 | 179.5° | 90.1° |
| C19 | N6 | C21 | H2 | 60.5° | 150.0° |
| C19 | N6 | C21 | H3 | 59.5° | 29.9° |
| N6 | C21 | H1 | H2 | 120.0° | 120.0° |
| N6 | C21 | H1 | H3 | 120.0° | 120.0° |
| N6 | C21 | H2 | H3 | 120.0° | 120.1° |
| C21 | N6 | C19 | H4 | 0.8° | 0.1° |
| C1 | C | N1 | C3 | 0.7° | 0.3° |
| C | C1 | C2 | N | 0.7° | 0.7° |
| C | C1 | C15 | H7 | 179.6° | 179.8° |
| C | C1 | C2 | H8 | 179.3° | 179.7° |
| C2 | C1 | C | N1 | 1.2° | 0.1° |
| C1 | C2 | N | H8 | 180.0° | 179.0° |
| C1 | C2 | N | C3 | 0.1° | 0.9° |
| C2 | C1 | C15 | H7 | 3.6° | 0.1° |
| C | N1 | C3 | N | 0.3° | 0.1° |
| C | N1 | C3 | N2 | 179.0° | 180.0° |
| N1 | C3 | N | C2 | 0.7° | 0.6° |
| N1 | C3 | N | N2 | 179.3° | 179.9° |
| N1 | C3 | N2 | C4 | 4.8° | 174.1° |
| N1 | C3 | N2 | H9 | 175.2° | 5.8° |
| C2 | N | C3 | N2 | 178.6° | 179.3° |
| N | C3 | N2 | C4 | 174.6° | 6.0° |
| C3 | N | C2 | H8 | 179.9° | 180.0° |
| N | C3 | N2 | H9 | 5.4° | 174.1° |
| C3 | N2 | C4 | C5 | 40.6° | 34.1° |
| C3 | N2 | C4 | H9 | 180.0° | 179.9° |
| C3 | N2 | C4 | C9 | 141.1° | 145.7° |
| C6 | C5 | C4 | H15 | 180.0° | 179.5° |
| C5 | C6 | C7 | H14 | 180.0° | 179.7° |
| C6 | C5 | C4 | N2 | 177.4° | 179.7° |
| C6 | C5 | C4 | C9 | 1.0° | 0.5° |
| C5 | C6 | C7 | C11 | 177.0° | 179.8° |
| C5 | C6 | C7 | C8 | 1.0° | 0.3° |
| C4 | C5 | C6 | C7 | 0.0° | 0.5° |
| C5 | C4 | N2 | C9 | 178.4° | 179.7° |
| C5 | C4 | C9 | C8 | 1.0° | 0.2° |
| C5 | C4 | C9 | O | 178.5° | 179.7° |
| C5 | C4 | N2 | H9 | 139.4° | 145.8° |
| C4 | C5 | C6 | H14 | 180.0° | 179.7° |
| C6 | C7 | C11 | C12 | 11.9° | 0.3° |
| C6 | C7 | C11 | C8 | 178.0° | 179.9° |
| C6 | C7 | C11 | C13 | 167.2° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H13 | 179.0° | 180.0° |
| C7 | C6 | C5 | H15 | 180.0° | 180.0° |
| N2 | C4 | C9 | C8 | 177.5° | 180.0° |
| N2 | C4 | C9 | O | 3.0° | 0.0° |
| N2 | C4 | C5 | H15 | 2.6° | 0.2° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C4 | C9 | C8 | O | 179.4° | 180.0° |
| C4 | C9 | O | C10 | 160.7° | 180.0° |
| C9 | C4 | N2 | H9 | 38.9° | 34.4° |
| C4 | C9 | C8 | H13 | 180.0° | 180.0° |
| C9 | C4 | C5 | H15 | 179.1° | 180.0° |
| C11 | C12 | N3 | H20 | 180.0° | 180.0° |
| C12 | C11 | C7 | C13 | 179.1° | 179.7° |
| C12 | C11 | C7 | C8 | 170.2° | 179.7° |
| C11 | C12 | N3 | C14 | 179.8° | 179.8° |
| C11 | C12 | N3 | N4 | 0.1° | 0.3° |
| C12 | C11 | C13 | N4 | 0.1° | 0.2° |
| C12 | C11 | C13 | H16 | 179.9° | 179.8° |
| N3 | C12 | C11 | C7 | 179.1° | 179.9° |
| C12 | N3 | C14 | N4 | 179.9° | 179.8° |
| N3 | C12 | C11 | C13 | 0.1° | 0.4° |
| C12 | N3 | N4 | C13 | 0.1° | 0.2° |
| C12 | N3 | C14 | H17 | 179.9° | 89.8° |
| C12 | N3 | C14 | H18 | 59.9° | 30.2° |
| C12 | N3 | C14 | H19 | 60.1° | 150.3° |
| C11 | C7 | C8 | C9 | 177.0° | 180.0° |
| C7 | C11 | C13 | N4 | 179.2° | 180.0° |
| C11 | C7 | C8 | H13 | 3.0° | 0.1° |
| C11 | C7 | C6 | H14 | 3.0° | 0.0° |
| C7 | C11 | C13 | H16 | 0.8° | 0.0° |
| C7 | C11 | C12 | H20 | 0.9° | 0.0° |
| C8 | C7 | C11 | C13 | 10.8° | 0.0° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C7 | C8 | C9 | O | 179.5° | 180.0° |
| C8 | C7 | C6 | H14 | 179.0° | 180.0° |
| C14 | N3 | N4 | C13 | 179.9° | 180.0° |
| N3 | C14 | H17 | H18 | 120.0° | 120.0° |
| N3 | C14 | H17 | H19 | 120.0° | 120.0° |
| N3 | C14 | H18 | H19 | 120.0° | 120.1° |
| C14 | N3 | C12 | H20 | 0.2° | 0.1° |
| C11 | C13 | N4 | N3 | 0.0° | 0.0° |
| C11 | C13 | N4 | H16 | 180.0° | 180.0° |
| C13 | C11 | C12 | H20 | 179.9° | 179.7° |
| N3 | N4 | C13 | H16 | 180.0° | 180.0° |
| N4 | N3 | C14 | H17 | 0.0° | 90.0° |
| N4 | N3 | C14 | H18 | 120.0° | 150.0° |
| N4 | N3 | C14 | H19 | 120.0° | 29.9° |
| N4 | N3 | C12 | H20 | 179.9° | 179.7° |
| C8 | C9 | O | C10 | 19.8° | 0.0° |
| C9 | O | C10 | H10 | 180.0° | 60.0° |
| C9 | O | C10 | H11 | 60.0° | 60.0° |
| C9 | O | C10 | H12 | 60.0° | 180.0° |
| O | C9 | C8 | H13 | 0.5° | 0.0° |
| O | C10 | H10 | H11 | 120.0° | 120.0° |
| O | C10 | H10 | H12 | 120.0° | 120.0° |
| O | C10 | H11 | H12 | 120.0° | 120.0° |
| H1 | C21 | H2 | H3 | 120.0° | 120.0° |
| H6 | C16 | C15 | H7 | 0.2° | 0.1° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H14 | C6 | C5 | H15 | 0.0° | 0.2° |
| H17 | C14 | H18 | H19 | 120.0° | 119.9° |
