2HW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.39Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.42Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C10 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C11 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | O | doub | 1.22Å | 1.23Å | |
| N5 | C14 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N6 | sing | 1.38Å | 1.34Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 112.2° | 109.5° |
| N | C | C4 | 107.4° | 109.5° |
| N | C | H | 109.8° | 109.6° |
| C | N | H1 | 109.5° | 111.0° |
| C | N | H2 | 109.5° | 111.0° |
| C | C1 | C2 | 110.2° | 109.2° |
| C1 | C | C4 | 109.3° | 109.3° |
| C | C1 | H4 | 109.3° | 109.5° |
| C | C1 | H3 | 109.3° | 109.5° |
| C1 | C | H | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.3° |
| C1 | C2 | H5 | 109.1° | 109.5° |
| C1 | C2 | H6 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.3° | 109.4° |
| C2 | C1 | H3 | 109.3° | 109.5° |
| C | C4 | N1 | 109.9° | 109.5° |
| C | C4 | H10 | 109.3° | 109.5° |
| C | C4 | H9 | 109.4° | 109.5° |
| C4 | C | H | 109.1° | 109.5° |
| C2 | C3 | N1 | 111.1° | 109.6° |
| C2 | C3 | H7 | 109.1° | 109.4° |
| C2 | C3 | H8 | 109.1° | 109.5° |
| C3 | C2 | H5 | 109.1° | 109.6° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C4 | N1 | C3 | 114.7° | 111.2° |
| C4 | N1 | C5 | 118.1° | 111.0° |
| N1 | C4 | H10 | 109.4° | 109.4° |
| N1 | C4 | H9 | 109.4° | 109.5° |
| C3 | N1 | C5 | 116.5° | 111.0° |
| N1 | C3 | H7 | 109.1° | 109.5° |
| N1 | C3 | H8 | 109.1° | 109.4° |
| N1 | C5 | C6 | 120.9° | 120.9° |
| N1 | C5 | C9 | 120.2° | 120.9° |
| C5 | C6 | C7 | 118.4° | 119.1° |
| C6 | C5 | C9 | 118.8° | 118.2° |
| C5 | C6 | H11 | 120.8° | 120.4° |
| C6 | C7 | N2 | 124.0° | 121.0° |
| C6 | C7 | H12 | 118.0° | 119.5° |
| C7 | C6 | H11 | 120.8° | 120.5° |
| C5 | C9 | N3 | 118.9° | 120.5° |
| C5 | C9 | C8 | 117.4° | 119.0° |
| N4 | C12 | C13 | 121.8° | 120.3° |
| C12 | N4 | C11 | 117.9° | 120.0° |
| N4 | C12 | H15 | 119.1° | 119.8° |
| C12 | C13 | N5 | 121.8° | 120.4° |
| C12 | C13 | H16 | 119.1° | 119.8° |
| C13 | C12 | H15 | 119.1° | 119.9° |
| N4 | C11 | C10 | 115.3° | 120.2° |
| N4 | C11 | C14 | 120.5° | 119.6° |
| C7 | N2 | C8 | 117.2° | 122.0° |
| N2 | C7 | H12 | 118.0° | 119.5° |
| N3 | C9 | C8 | 123.6° | 120.5° |
| C9 | N3 | C10 | 130.0° | 120.0° |
| C9 | N3 | H14 | 115.0° | 120.0° |
| C9 | C8 | N2 | 124.1° | 120.7° |
| C9 | C8 | H13 | 118.0° | 119.7° |
| C13 | N5 | C14 | 118.1° | 119.9° |
| N5 | C13 | H16 | 119.1° | 119.8° |
| N3 | C10 | C11 | 113.7° | 120.0° |
| N3 | C10 | O | 124.9° | 120.0° |
| C10 | N3 | H14 | 115.0° | 120.0° |
| C10 | C11 | C14 | 124.2° | 120.2° |
| C11 | C10 | O | 121.4° | 120.0° |
| C11 | C14 | N5 | 119.9° | 119.7° |
| C11 | C14 | N6 | 122.8° | 120.1° |
| N2 | C8 | H13 | 118.0° | 119.6° |
| N5 | C14 | N6 | 117.3° | 120.1° |
| C14 | N6 | H18 | 109.5° | 120.1° |
| C14 | N6 | H17 | 109.5° | 120.0° |
| H18 | N6 | H17 | 109.5° | 119.9° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H4 | C1 | H3 | 109.5° | 109.6° |
| H10 | C4 | H9 | 109.5° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C4 | 119.0° | 119.9° |
| N | C | C1 | H | 121.8° | 120.1° |
| N | C | C1 | C2 | 177.3° | 177.6° |
| N | C | C4 | H | 118.9° | 120.1° |
| N | C | C4 | N1 | 179.8° | 179.1° |
| N | C | C1 | H4 | 62.5° | 57.7° |
| N | C | C1 | H3 | 57.2° | 62.5° |
| N | C | C4 | H10 | 59.7° | 60.9° |
| N | C | C4 | H9 | 60.1° | 59.1° |
| C | N | H1 | H2 | 120.0° | 123.9° |
| C | C1 | C2 | H4 | 120.1° | 119.9° |
| C | C1 | C2 | H3 | 120.1° | 119.9° |
| C1 | C | C4 | H | 119.2° | 119.9° |
| C | C1 | C2 | C3 | 55.9° | 57.6° |
| C1 | C | C4 | N1 | 57.9° | 59.2° |
| C | C1 | C2 | H5 | 64.3° | 177.6° |
| C | C1 | C2 | H6 | 176.0° | 62.3° |
| C | C1 | H4 | H3 | 119.6° | 120.2° |
| C1 | C | C4 | H10 | 62.2° | 179.2° |
| C1 | C | C4 | H9 | 177.9° | 60.8° |
| C1 | C | N | H1 | 180.0° | 60.0° |
| C1 | C | N | H2 | 60.0° | 176.1° |
| C2 | C1 | C | C4 | 58.3° | 57.6° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H6 | 120.2° | 119.9° |
| C1 | C2 | C3 | N1 | 52.5° | 59.2° |
| C1 | C2 | C3 | H7 | 172.8° | 60.9° |
| C1 | C2 | C3 | H8 | 67.7° | 179.2° |
| C1 | C2 | H5 | H6 | 119.4° | 120.0° |
| C2 | C1 | H4 | H3 | 119.7° | 120.2° |
| C2 | C1 | C | H | 60.9° | 62.3° |
| C | C4 | N1 | H10 | 120.0° | 120.0° |
| C | C4 | N1 | H9 | 120.1° | 120.0° |
| C | C4 | N1 | C3 | 57.1° | 61.7° |
| C | C4 | N1 | C5 | 159.7° | 174.1° |
| C4 | C | C1 | H4 | 178.4° | 62.2° |
| C4 | C | C1 | H3 | 61.8° | 177.6° |
| C | C4 | H10 | H9 | 119.8° | 120.0° |
| C4 | C | N | H1 | 59.9° | 179.8° |
| C4 | C | N | H2 | 60.1° | 56.3° |
| C2 | C3 | N1 | C4 | 54.4° | 61.8° |
| C2 | C3 | N1 | H7 | 120.3° | 120.0° |
| C2 | C3 | N1 | H8 | 120.2° | 120.0° |
| C2 | C3 | N1 | C5 | 161.8° | 174.2° |
| C2 | C3 | H7 | H8 | 119.3° | 120.0° |
| C3 | C2 | H5 | H6 | 119.4° | 120.1° |
| C3 | C2 | C1 | H4 | 176.0° | 62.3° |
| C3 | C2 | C1 | H3 | 64.2° | 177.6° |
| C4 | N1 | C3 | C5 | 143.8° | 124.1° |
| C4 | N1 | C5 | C6 | 40.7° | 60.3° |
| C4 | N1 | C5 | C9 | 139.6° | 119.2° |
| C4 | N1 | C3 | H7 | 174.7° | 58.3° |
| C4 | N1 | C3 | H8 | 65.9° | 178.2° |
| N1 | C4 | H10 | H9 | 119.8° | 120.0° |
| N1 | C4 | C | H | 61.3° | 60.8° |
| C3 | N1 | C5 | C6 | 101.9° | 63.9° |
| C3 | N1 | C5 | C9 | 77.9° | 116.6° |
| N1 | C3 | H7 | H8 | 119.3° | 120.0° |
| N1 | C3 | C2 | H5 | 67.7° | 179.2° |
| N1 | C3 | C2 | H6 | 172.7° | 60.8° |
| C3 | N1 | C4 | H10 | 62.9° | 178.3° |
| C3 | N1 | C4 | H9 | 177.2° | 58.3° |
| N1 | C5 | C6 | C9 | 179.8° | 179.5° |
| N1 | C5 | C6 | C7 | 179.5° | 180.0° |
| N1 | C5 | C9 | N3 | 4.5° | 0.3° |
| N1 | C5 | C9 | C8 | 179.6° | 180.0° |
| N1 | C5 | C6 | H11 | 0.4° | 0.6° |
| C5 | N1 | C3 | H7 | 41.5° | 65.8° |
| C5 | N1 | C3 | H8 | 78.0° | 54.2° |
| C5 | N1 | C4 | H10 | 80.3° | 54.1° |
| C5 | N1 | C4 | H9 | 39.6° | 65.9° |
| C5 | C6 | C7 | H11 | 180.0° | 179.4° |
| C5 | C6 | C7 | N2 | 0.0° | 0.3° |
| C6 | C5 | C9 | N3 | 175.7° | 179.7° |
| C6 | C5 | C9 | C8 | 0.2° | 0.5° |
| C5 | C6 | C7 | H12 | 180.0° | 179.7° |
| C7 | C6 | C5 | C9 | 0.2° | 0.6° |
| C6 | C7 | N2 | H12 | 180.0° | 180.0° |
| C6 | C7 | N2 | C8 | 0.2° | 0.0° |
| C5 | C9 | N3 | C8 | 175.7° | 179.7° |
| C5 | C9 | N3 | C10 | 171.9° | 145.3° |
| C5 | C9 | C8 | N2 | 0.0° | 0.3° |
| C5 | C9 | N3 | H14 | 8.1° | 34.6° |
| C5 | C9 | C8 | H13 | 180.0° | 179.7° |
| C9 | C5 | C6 | H11 | 179.8° | 180.0° |
| N4 | C12 | C13 | H15 | 180.0° | 179.5° |
| N4 | C12 | C13 | N5 | 1.1° | 0.3° |
| C12 | N4 | C11 | C10 | 179.9° | 179.7° |
| C12 | N4 | C11 | C14 | 0.1° | 0.6° |
| N4 | C12 | C13 | H16 | 178.9° | 179.7° |
| C13 | C12 | N4 | C11 | 1.1° | 0.6° |
| C12 | C13 | N5 | H16 | 180.0° | 180.0° |
| C12 | C13 | N5 | C14 | 0.2° | 0.0° |
| N4 | C11 | C10 | N3 | 2.3° | 5.6° |
| N4 | C11 | C10 | C14 | 180.0° | 179.7° |
| N4 | C11 | C10 | O | 179.1° | 174.1° |
| N4 | C11 | C14 | N5 | 1.3° | 0.3° |
| N4 | C11 | C14 | N6 | 176.6° | 179.7° |
| C11 | N4 | C12 | H15 | 178.9° | 179.9° |
| C7 | N2 | C8 | C9 | 0.3° | 0.0° |
| C7 | N2 | C8 | H13 | 179.7° | 180.0° |
| N2 | C7 | C6 | H11 | 180.0° | 179.7° |
| C9 | N3 | C10 | H14 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 178.2° | 175.9° |
| N3 | C9 | C8 | N2 | 175.7° | 180.0° |
| C9 | N3 | C10 | O | 3.2° | 4.4° |
| N3 | C9 | C8 | H13 | 4.2° | 0.0° |
| C8 | C9 | N3 | C10 | 3.8° | 34.4° |
| C9 | C8 | N2 | H13 | 180.0° | 180.0° |
| C8 | C9 | N3 | H14 | 176.2° | 145.6° |
| C13 | N5 | C14 | C11 | 1.3° | 0.0° |
| C13 | N5 | C14 | N6 | 176.7° | 180.0° |
| N5 | C13 | C12 | H15 | 178.9° | 179.8° |
| N3 | C10 | C11 | O | 178.6° | 179.7° |
| N3 | C10 | C11 | C14 | 177.7° | 174.8° |
| C10 | C11 | C14 | N5 | 178.7° | 180.0° |
| C10 | C11 | C14 | N6 | 3.4° | 0.0° |
| C11 | C10 | N3 | H14 | 1.8° | 4.0° |
| C14 | C11 | C10 | O | 1.0° | 5.5° |
| C11 | C14 | N5 | N6 | 178.1° | 180.0° |
| C11 | C14 | N6 | H18 | 178.0° | 5.4° |
| C11 | C14 | N6 | H17 | 62.0° | 174.7° |
| C8 | N2 | C7 | H12 | 179.8° | 180.0° |
| O | C10 | N3 | H14 | 176.8° | 175.7° |
| N5 | C14 | N6 | H18 | 0.0° | 174.6° |
| N5 | C14 | N6 | H17 | 120.0° | 5.3° |
| C14 | N5 | C13 | H16 | 179.8° | 180.0° |
| C14 | N6 | H18 | H17 | 120.0° | 180.0° |
| H16 | C13 | C12 | H15 | 1.1° | 0.2° |
| H12 | C7 | C6 | H11 | 0.0° | 0.3° |
| H7 | C3 | C2 | H5 | 52.6° | 59.1° |
| H7 | C3 | C2 | H6 | 67.0° | 179.2° |
| H8 | C3 | C2 | H5 | 172.1° | 60.8° |
| H8 | C3 | C2 | H6 | 52.4° | 59.2° |
| H5 | C2 | C1 | H4 | 55.8° | 57.8° |
| H5 | C2 | C1 | H3 | 175.6° | 62.4° |
| H6 | C2 | C1 | H4 | 63.8° | 177.8° |
| H6 | C2 | C1 | H3 | 56.0° | 57.6° |
| H4 | C1 | C | H | 59.3° | 177.9° |
| H3 | C1 | C | H | 179.0° | 57.6° |
| H10 | C4 | C | H | 178.7° | 59.2° |
| H9 | C4 | C | H | 58.8° | 179.3° |
| H | C | N | H1 | 58.6° | 60.1° |
| H | C | N | H2 | 178.6° | 63.8° |
