4HW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C10 | sing | 1.38Å | 1.33Å | |
| C10 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.39Å | 1.41Å | |
| N3 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | N6 | sing | 1.39Å | 1.38Å | |
| N6 | C12 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.39Å | 1.38Å | |
| N | C3 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N7 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C10 | N4 | 126.2° | 126.1° |
| N7 | C10 | N3 | 123.5° | 126.1° |
| C10 | N7 | H7 | 109.5° | 120.0° |
| C10 | N7 | H8 | 109.4° | 120.0° |
| N4 | C10 | N3 | 110.1° | 107.8° |
| C10 | N4 | C11 | 103.6° | 109.7° |
| C10 | N3 | C8 | 134.3° | 126.9° |
| C10 | N3 | N5 | 108.6° | 106.3° |
| C9 | N1 | C8 | 114.5° | 120.9° |
| N1 | C9 | N2 | 128.2° | 121.9° |
| N1 | C9 | H6 | 115.9° | 119.1° |
| N1 | C8 | N3 | 116.0° | 120.5° |
| N1 | C8 | C7 | 123.5° | 119.0° |
| C9 | N2 | C6 | 115.1° | 120.9° |
| N2 | C9 | H6 | 115.9° | 119.1° |
| N4 | C11 | N5 | 114.2° | 109.1° |
| N4 | C11 | N6 | 120.3° | 125.5° |
| C8 | N3 | N5 | 117.1° | 126.8° |
| N3 | C8 | C7 | 120.1° | 120.5° |
| N3 | N5 | C11 | 103.5° | 107.0° |
| N2 | C6 | C7 | 122.6° | 119.0° |
| N2 | C6 | N | 121.5° | 120.5° |
| C8 | C7 | C6 | 115.9° | 118.3° |
| C8 | C7 | H3 | 122.1° | 120.8° |
| N5 | C11 | N6 | 125.5° | 125.4° |
| C11 | N6 | C12 | 131.6° | 120.0° |
| C11 | N6 | H9 | 114.2° | 120.0° |
| N6 | C12 | C13 | 117.7° | 120.1° |
| N6 | C12 | C17 | 122.9° | 120.0° |
| C12 | N6 | H9 | 114.2° | 120.0° |
| C7 | C6 | N | 115.2° | 120.5° |
| C6 | C7 | H3 | 122.1° | 120.9° |
| C6 | N | C3 | 133.3° | 120.0° |
| C6 | N | H15 | 113.3° | 120.0° |
| N | C3 | C4 | 113.6° | 120.1° |
| N | C3 | C2 | 125.2° | 120.1° |
| C3 | N | H15 | 113.3° | 120.1° |
| C5 | C4 | C3 | 120.0° | 119.9° |
| C4 | C5 | C | 120.4° | 120.1° |
| C4 | C5 | H4 | 119.8° | 119.9° |
| C5 | C4 | H5 | 120.0° | 120.1° |
| C4 | C3 | C2 | 119.3° | 119.8° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C13 | C12 | C17 | 119.4° | 119.9° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C12 | C13 | H14 | 119.9° | 120.0° |
| C12 | C17 | C16 | 119.9° | 119.9° |
| C12 | C17 | H10 | 120.1° | 120.1° |
| C5 | C | C1 | 119.8° | 120.2° |
| C | C5 | H4 | 119.8° | 120.0° |
| C5 | C | H16 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C13 | C14 | H13 | 119.8° | 120.0° |
| C14 | C13 | H14 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.2° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.1° |
| C16 | C17 | H10 | 120.1° | 120.0° |
| C17 | C16 | H11 | 119.8° | 119.9° |
| C14 | C15 | C16 | 120.0° | 120.2° |
| C14 | C15 | H12 | 120.0° | 119.9° |
| C15 | C14 | H13 | 119.8° | 120.0° |
| C | C1 | C2 | 120.3° | 120.1° |
| C | C1 | H1 | 119.9° | 120.0° |
| C1 | C | H16 | 120.1° | 119.9° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C15 | C16 | H11 | 119.9° | 120.0° |
| C16 | C15 | H12 | 120.0° | 119.9° |
| H7 | N7 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C10 | N4 | N3 | 175.3° | 179.6° |
| N7 | C10 | N4 | C11 | 174.6° | 180.0° |
| N7 | C10 | N3 | C8 | 4.9° | 0.1° |
| N7 | C10 | N3 | N5 | 175.0° | 179.9° |
| C10 | N7 | H7 | H8 | 120.0° | 180.0° |
| N4 | C10 | N3 | C8 | 179.7° | 179.7° |
| N4 | C10 | N3 | N5 | 0.5° | 0.5° |
| C10 | N4 | C11 | N5 | 0.8° | 0.1° |
| C10 | N4 | C11 | N6 | 180.0° | 180.0° |
| N4 | C10 | N7 | H7 | 0.0° | 0.1° |
| N4 | C10 | N7 | H8 | 120.0° | 179.9° |
| C10 | N3 | C8 | N1 | 3.0° | 25.1° |
| N3 | C10 | N4 | C11 | 0.7° | 0.4° |
| C10 | N3 | C8 | N5 | 179.9° | 179.8° |
| C10 | N3 | C8 | C7 | 176.4° | 154.9° |
| C10 | N3 | N5 | C11 | 0.0° | 0.4° |
| N3 | C10 | N7 | H7 | 174.7° | 179.7° |
| N3 | C10 | N7 | H8 | 65.3° | 0.3° |
| N1 | C9 | N2 | H6 | 180.0° | 180.0° |
| C9 | N1 | C8 | N3 | 171.9° | 180.0° |
| N1 | C9 | N2 | C6 | 0.7° | 0.0° |
| C9 | N1 | C8 | C7 | 1.3° | 0.0° |
| C8 | N1 | C9 | N2 | 1.6° | 0.0° |
| N1 | C8 | N3 | C7 | 173.4° | 180.0° |
| N1 | C8 | N3 | N5 | 176.9° | 155.2° |
| N1 | C8 | C7 | C6 | 4.6° | 0.0° |
| N1 | C8 | C7 | H3 | 175.4° | 180.0° |
| C8 | N1 | C9 | H6 | 178.4° | 180.0° |
| C9 | N2 | C6 | C7 | 3.1° | 0.0° |
| C9 | N2 | C6 | N | 166.6° | 180.0° |
| N4 | C11 | N5 | N3 | 0.5° | 0.2° |
| N4 | C11 | N5 | N6 | 179.2° | 179.9° |
| N4 | C11 | N6 | C12 | 178.2° | 5.5° |
| N4 | C11 | N6 | H9 | 1.8° | 174.5° |
| C8 | N3 | N5 | C11 | 179.9° | 179.8° |
| N3 | C8 | C7 | C6 | 168.3° | 180.0° |
| N3 | C8 | C7 | H3 | 11.7° | 0.0° |
| N5 | N3 | C8 | C7 | 3.5° | 24.8° |
| N3 | N5 | C11 | N6 | 179.7° | 179.7° |
| N2 | C6 | C7 | C8 | 5.6° | 0.0° |
| N2 | C6 | C7 | N | 170.3° | 179.9° |
| N2 | C6 | N | C3 | 179.2° | 5.3° |
| N2 | C6 | C7 | H3 | 174.4° | 180.0° |
| C6 | N2 | C9 | H6 | 179.3° | 179.9° |
| N2 | C6 | N | H15 | 0.8° | 174.7° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | N | 164.8° | 179.9° |
| N5 | C11 | N6 | C12 | 2.7° | 174.5° |
| N5 | C11 | N6 | H9 | 177.3° | 5.6° |
| C11 | N6 | C12 | H9 | 180.0° | 179.9° |
| C11 | N6 | C12 | C13 | 173.3° | 152.4° |
| C11 | N6 | C12 | C17 | 4.8° | 27.8° |
| N6 | C12 | C13 | C17 | 178.1° | 179.8° |
| N6 | C12 | C13 | C14 | 177.4° | 179.8° |
| N6 | C12 | C17 | C16 | 177.5° | 180.0° |
| N6 | C12 | C17 | H10 | 2.5° | 0.0° |
| N6 | C12 | C13 | H14 | 2.6° | 0.1° |
| C7 | C6 | N | C3 | 10.3° | 174.7° |
| C7 | C6 | N | H15 | 169.6° | 5.4° |
| C6 | N | C3 | H15 | 180.0° | 180.0° |
| C6 | N | C3 | C4 | 135.3° | 147.5° |
| C6 | N | C3 | C2 | 28.3° | 32.5° |
| N | C6 | C7 | H3 | 15.2° | 0.1° |
| N | C3 | C4 | C5 | 162.2° | 180.0° |
| N | C3 | C4 | C2 | 164.6° | 179.9° |
| N | C3 | C2 | C1 | 161.0° | 180.0° |
| N | C3 | C2 | H2 | 19.0° | 0.0° |
| N | C3 | C4 | H5 | 17.8° | 0.2° |
| C5 | C4 | C3 | H5 | 180.0° | 179.8° |
| C4 | C5 | C | H4 | 180.0° | 179.5° |
| C5 | C4 | C3 | C2 | 2.5° | 0.0° |
| C4 | C5 | C | C1 | 0.2° | 0.4° |
| C4 | C5 | C | H16 | 179.8° | 180.0° |
| C3 | C4 | C5 | C | 1.5° | 0.2° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C3 | C4 | C5 | H4 | 178.5° | 179.7° |
| C4 | C3 | N | H15 | 44.7° | 32.4° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C13 | C12 | C17 | C16 | 0.6° | 0.2° |
| C12 | C13 | C14 | C15 | 0.3° | 0.5° |
| C13 | C12 | N6 | H9 | 6.7° | 27.5° |
| C13 | C12 | C17 | H10 | 179.4° | 179.8° |
| C12 | C13 | C14 | H13 | 179.7° | 179.8° |
| C17 | C12 | C13 | C14 | 0.7° | 0.4° |
| C12 | C17 | C16 | H10 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C12 | N6 | H9 | 175.3° | 152.3° |
| C12 | C17 | C16 | H11 | 180.0° | 180.0° |
| C17 | C12 | C13 | H14 | 179.3° | 179.7° |
| C5 | C | C1 | H16 | 180.0° | 179.6° |
| C5 | C | C1 | C2 | 1.0° | 0.4° |
| C5 | C | C1 | H1 | 179.0° | 179.8° |
| C | C5 | C4 | H5 | 178.5° | 180.0° |
| C13 | C14 | C15 | H13 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 0.3° | 0.3° |
| C13 | C14 | C15 | H12 | 179.7° | 179.7° |
| C3 | C2 | C1 | C | 0.0° | 0.2° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 177.5° | 179.8° |
| C2 | C3 | N | H15 | 151.8° | 147.5° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H12 | 179.5° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | H11 | 179.6° | 180.0° |
| C15 | C14 | C13 | H14 | 179.7° | 179.7° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C | C5 | H4 | 179.8° | 180.0° |
| C2 | C1 | C | H16 | 179.0° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C16 | C15 | C14 | H13 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C | H16 | 1.0° | 0.2° |
| H4 | C5 | C4 | H5 | 1.5° | 0.5° |
| H4 | C5 | C | H16 | 0.3° | 0.4° |
| H10 | C17 | C16 | H11 | 0.0° | 0.0° |
| H11 | C16 | C15 | H12 | 0.4° | 0.0° |
| H12 | C15 | C14 | H13 | 0.3° | 0.0° |
| H13 | C14 | C13 | H14 | 0.3° | 0.1° |
