16W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C10 | sing | 1.38Å | 1.34Å | |
| N4 | C7 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C10 | sing | 1.33Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C8 | doub | 1.33Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C9 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C8 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| O2 | C2 | sing | 1.36Å | 1.40Å | |
| O2 | C12 | sing | 1.43Å | 1.49Å | |
| C2 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | N1 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.68Å | |
| N5 | N1 | sing | 1.40Å | 1.32Å | Aromatic |
| N5 | C16 | sing | 1.46Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C13 | sing | 1.53Å | 1.57Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | O1 | sing | 1.43Å | 1.42Å | |
| C14 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C10 | N4 | 115.7° | 120.8° |
| N3 | C10 | C9 | 122.8° | 120.9° |
| C10 | N3 | H13 | 109.5° | 120.0° |
| C10 | N3 | H14 | 109.5° | 120.1° |
| C7 | N4 | C10 | 123.1° | 121.2° |
| N4 | C7 | N2 | 119.4° | 122.7° |
| N4 | C7 | H3 | 120.3° | 118.7° |
| N4 | C10 | C9 | 121.4° | 118.4° |
| C7 | N2 | C8 | 117.8° | 120.7° |
| N2 | C7 | H3 | 120.3° | 118.6° |
| C10 | C9 | C8 | 113.7° | 118.3° |
| C10 | C9 | C11 | 138.0° | 134.7° |
| N2 | C8 | C9 | 124.5° | 118.8° |
| N2 | C8 | N5 | 133.9° | 134.7° |
| C8 | C9 | C11 | 108.3° | 107.0° |
| C9 | C8 | N5 | 101.5° | 106.5° |
| C9 | C11 | C12 | 127.1° | 125.7° |
| C9 | C11 | N1 | 105.2° | 108.5° |
| C4 | C3 | C2 | 121.9° | 119.9° |
| C3 | C4 | C5 | 116.8° | 120.1° |
| C4 | C3 | H2 | 119.0° | 120.0° |
| C3 | C4 | H17 | 121.6° | 120.0° |
| C3 | C2 | O2 | 121.1° | 120.0° |
| C3 | C2 | C1 | 120.3° | 119.9° |
| C2 | C3 | H2 | 119.0° | 120.1° |
| C8 | N5 | N1 | 114.6° | 108.3° |
| C8 | N5 | C16 | 122.8° | 125.8° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C5 | C4 | H17 | 121.6° | 119.9° |
| C4 | C5 | H18 | 119.6° | 119.9° |
| C2 | O2 | C12 | 118.6° | 117.0° |
| O2 | C2 | C1 | 118.7° | 120.0° |
| O2 | C12 | C11 | 106.7° | 109.5° |
| O2 | C12 | H4 | 110.2° | 109.4° |
| O2 | C12 | H5 | 110.2° | 109.5° |
| C2 | C1 | C6 | 117.0° | 119.9° |
| C2 | C1 | H1 | 121.5° | 120.1° |
| C12 | C11 | N1 | 127.4° | 125.8° |
| C11 | C12 | H4 | 110.2° | 109.5° |
| C11 | C12 | H5 | 110.2° | 109.5° |
| C11 | N1 | N5 | 110.3° | 109.7° |
| C5 | C6 | C1 | 123.3° | 120.0° |
| C5 | C6 | CL1 | 122.4° | 120.0° |
| C6 | C5 | H18 | 119.7° | 120.0° |
| C1 | C6 | CL1 | 114.3° | 120.0° |
| C6 | C1 | H1 | 121.5° | 120.0° |
| N1 | N5 | C16 | 122.6° | 125.9° |
| N5 | C16 | C17 | 113.8° | 109.5° |
| N5 | C16 | C15 | 110.7° | 109.5° |
| N5 | C16 | H12 | 107.9° | 109.6° |
| C17 | C16 | C15 | 109.8° | 109.0° |
| C16 | C17 | C13 | 112.7° | 109.2° |
| C17 | C16 | H12 | 107.1° | 109.5° |
| C16 | C17 | H15 | 108.6° | 109.6° |
| C16 | C17 | H16 | 108.6° | 109.5° |
| C16 | C15 | C14 | 112.0° | 109.2° |
| C16 | C15 | H10 | 108.8° | 109.5° |
| C16 | C15 | H11 | 108.8° | 109.6° |
| C15 | C16 | H12 | 107.2° | 109.6° |
| C17 | C13 | O1 | 109.7° | 109.4° |
| C17 | C13 | H6 | 109.4° | 109.5° |
| C17 | C13 | H7 | 109.4° | 109.5° |
| C13 | C17 | H15 | 108.7° | 109.5° |
| C13 | C17 | H16 | 108.7° | 109.5° |
| C15 | C14 | O1 | 107.3° | 109.4° |
| C15 | C14 | H8 | 110.0° | 109.5° |
| C15 | C14 | H9 | 110.0° | 109.5° |
| C14 | C15 | H10 | 108.9° | 109.5° |
| C14 | C15 | H11 | 108.9° | 109.5° |
| C13 | O1 | C14 | 116.5° | 114.1° |
| O1 | C13 | H6 | 109.4° | 109.5° |
| O1 | C13 | H7 | 109.4° | 109.4° |
| O1 | C14 | H8 | 110.0° | 109.5° |
| O1 | C14 | H9 | 110.0° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 109.5° |
| H13 | N3 | H14 | 109.5° | 119.9° |
| H15 | C17 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C10 | N4 | C7 | 176.3° | 179.7° |
| N3 | C10 | N4 | C9 | 177.0° | 179.3° |
| N3 | C10 | C9 | C8 | 175.8° | 180.0° |
| N3 | C10 | C9 | C11 | 5.4° | 0.7° |
| C10 | N3 | H13 | H14 | 120.0° | 179.9° |
| N4 | C7 | N2 | H3 | 180.0° | 179.7° |
| C7 | N4 | C10 | C9 | 0.7° | 0.5° |
| N4 | C7 | N2 | C8 | 0.5° | 0.3° |
| C10 | N4 | C7 | N2 | 0.1° | 0.0° |
| N4 | C10 | C9 | C8 | 1.1° | 0.8° |
| N4 | C10 | C9 | C11 | 177.8° | 179.9° |
| C10 | N4 | C7 | H3 | 179.9° | 179.8° |
| N4 | C10 | N3 | H13 | 0.0° | 172.4° |
| N4 | C10 | N3 | H14 | 120.0° | 7.7° |
| C7 | N2 | C8 | C9 | 0.0° | 0.1° |
| C7 | N2 | C8 | N5 | 179.1° | 180.0° |
| C10 | C9 | C8 | N2 | 0.7° | 0.6° |
| C10 | C9 | C8 | C11 | 179.2° | 179.5° |
| C10 | C9 | C8 | N5 | 179.9° | 179.5° |
| C10 | C9 | C11 | C12 | 5.5° | 0.6° |
| C10 | C9 | C11 | N1 | 179.9° | 179.3° |
| C9 | C10 | N3 | H13 | 177.0° | 6.9° |
| C9 | C10 | N3 | H14 | 63.0° | 173.1° |
| N2 | C8 | C9 | N5 | 179.3° | 179.9° |
| N2 | C8 | C9 | C11 | 178.4° | 180.0° |
| N2 | C8 | N5 | N1 | 178.7° | 180.0° |
| N2 | C8 | N5 | C16 | 1.4° | 0.1° |
| C8 | N2 | C7 | H3 | 179.6° | 180.0° |
| C8 | C9 | C11 | C12 | 173.4° | 180.0° |
| C8 | C9 | C11 | N1 | 1.0° | 0.0° |
| C9 | C8 | N5 | N1 | 0.5° | 0.0° |
| C9 | C8 | N5 | C16 | 179.3° | 180.0° |
| C11 | C9 | C8 | N5 | 0.9° | 0.0° |
| C9 | C11 | C12 | O2 | 55.5° | 84.2° |
| C9 | C11 | C12 | N1 | 173.2° | 180.0° |
| C9 | C11 | N1 | N5 | 0.7° | 0.0° |
| C9 | C11 | C12 | H4 | 64.1° | 155.8° |
| C9 | C11 | C12 | H5 | 175.0° | 35.8° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 179.3° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H18 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | O2 | C1 | 179.5° | 179.9° |
| C3 | C2 | O2 | C12 | 169.7° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | H17 | 179.9° | 180.0° |
| C8 | N5 | N1 | C11 | 0.1° | 0.0° |
| C8 | N5 | N1 | C16 | 179.9° | 180.0° |
| C8 | N5 | C16 | C17 | 134.4° | 120.0° |
| C8 | N5 | C16 | C15 | 101.4° | 120.5° |
| C8 | N5 | C16 | H12 | 15.7° | 0.2° |
| C4 | C5 | C6 | H18 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C4 | C5 | C6 | CL1 | 179.8° | 179.7° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C2 | O2 | C12 | C11 | 167.0° | 180.0° |
| O2 | C2 | C1 | C6 | 179.2° | 180.0° |
| O2 | C2 | C1 | H1 | 0.8° | 0.3° |
| O2 | C2 | C3 | H2 | 0.7° | 0.0° |
| C2 | O2 | C12 | H4 | 73.4° | 60.0° |
| C2 | O2 | C12 | H5 | 47.5° | 59.9° |
| C12 | O2 | C2 | C1 | 10.8° | 180.0° |
| O2 | C12 | C11 | H4 | 119.6° | 120.0° |
| O2 | C12 | C11 | H5 | 119.6° | 120.0° |
| O2 | C12 | C11 | N1 | 117.7° | 95.8° |
| O2 | C12 | H4 | H5 | 121.3° | 120.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | CL1 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C12 | C11 | N1 | N5 | 173.7° | 180.0° |
| C11 | C12 | H4 | H5 | 121.3° | 120.0° |
| C11 | N1 | N5 | C16 | 180.0° | 180.0° |
| N1 | C11 | C12 | H4 | 122.8° | 24.1° |
| N1 | C11 | C12 | H5 | 1.9° | 144.1° |
| C5 | C6 | C1 | CL1 | 180.0° | 179.8° |
| C5 | C6 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H17 | 179.7° | 180.0° |
| C1 | C6 | C5 | H18 | 179.8° | 180.0° |
| CL1 | C6 | C1 | H1 | 0.1° | 0.0° |
| CL1 | C6 | C5 | H18 | 0.2° | 0.2° |
| N1 | N5 | C16 | C17 | 45.5° | 60.0° |
| N1 | N5 | C16 | C15 | 78.8° | 59.6° |
| N1 | N5 | C16 | H12 | 164.1° | 179.8° |
| N5 | C16 | C17 | C15 | 124.7° | 119.8° |
| N5 | C16 | C17 | H12 | 119.2° | 120.3° |
| N5 | C16 | C15 | H12 | 117.5° | 120.3° |
| N5 | C16 | C17 | C13 | 173.1° | 176.8° |
| N5 | C16 | C15 | C14 | 179.8° | 176.9° |
| N5 | C16 | C15 | H10 | 59.8° | 63.3° |
| N5 | C16 | C15 | H11 | 59.4° | 56.9° |
| N5 | C16 | C17 | H15 | 66.4° | 56.9° |
| N5 | C16 | C17 | H16 | 52.6° | 63.3° |
| C17 | C16 | C15 | H12 | 116.0° | 119.9° |
| C16 | C17 | C13 | H15 | 120.5° | 119.9° |
| C16 | C17 | C13 | H16 | 120.5° | 119.9° |
| C17 | C16 | C15 | C14 | 53.8° | 57.0° |
| C16 | C17 | C13 | O1 | 49.1° | 57.6° |
| C16 | C17 | C13 | H6 | 70.9° | 177.6° |
| C16 | C17 | C13 | H7 | 169.2° | 62.3° |
| C17 | C16 | C15 | H10 | 66.6° | 176.9° |
| C17 | C16 | C15 | H11 | 174.2° | 63.0° |
| C16 | C17 | H15 | H16 | 118.5° | 120.2° |
| C15 | C16 | C17 | C13 | 48.4° | 57.0° |
| C16 | C15 | C14 | H10 | 120.4° | 119.9° |
| C16 | C15 | C14 | H11 | 120.4° | 120.0° |
| C16 | C15 | C14 | O1 | 58.2° | 57.6° |
| C16 | C15 | C14 | H8 | 177.9° | 177.6° |
| C16 | C15 | C14 | H9 | 61.4° | 62.3° |
| C16 | C15 | H10 | H11 | 118.8° | 120.2° |
| C15 | C16 | C17 | H15 | 168.9° | 62.9° |
| C15 | C16 | C17 | H16 | 72.1° | 176.9° |
| C17 | C13 | O1 | H6 | 120.0° | 120.0° |
| C17 | C13 | O1 | H7 | 120.0° | 119.9° |
| C17 | C13 | O1 | C14 | 57.7° | 61.1° |
| C17 | C13 | H6 | H7 | 119.9° | 120.1° |
| C13 | C17 | C16 | H12 | 67.7° | 62.9° |
| C13 | C17 | H15 | H16 | 118.5° | 120.1° |
| C15 | C14 | O1 | C13 | 62.3° | 61.2° |
| C15 | C14 | O1 | H8 | 119.6° | 120.0° |
| C15 | C14 | O1 | H9 | 119.7° | 120.0° |
| C15 | C14 | H8 | H9 | 121.0° | 120.1° |
| C14 | C15 | H10 | H11 | 118.9° | 120.1° |
| C14 | C15 | C16 | H12 | 62.3° | 62.8° |
| O1 | C13 | H6 | H7 | 119.9° | 120.0° |
| C13 | O1 | C14 | H8 | 178.1° | 178.9° |
| C13 | O1 | C14 | H9 | 57.4° | 58.8° |
| O1 | C13 | C17 | H15 | 169.6° | 62.4° |
| O1 | C13 | C17 | H16 | 71.3° | 177.5° |
| C14 | O1 | C13 | H6 | 62.3° | 178.9° |
| C14 | O1 | C13 | H7 | 177.8° | 58.8° |
| O1 | C14 | H8 | H9 | 121.0° | 120.0° |
| O1 | C14 | C15 | H10 | 62.1° | 177.5° |
| O1 | C14 | C15 | H11 | 178.6° | 62.4° |
| H2 | C3 | C4 | H17 | 0.1° | 0.0° |
| H6 | C13 | C17 | H15 | 49.6° | 57.6° |
| H6 | C13 | C17 | H16 | 168.6° | 62.5° |
| H7 | C13 | C17 | H15 | 70.4° | 177.7° |
| H7 | C13 | C17 | H16 | 48.7° | 57.6° |
| H8 | C14 | C15 | H10 | 57.5° | 62.6° |
| H8 | C14 | C15 | H11 | 61.7° | 57.5° |
| H9 | C14 | C15 | H10 | 178.2° | 57.5° |
| H9 | C14 | C15 | H11 | 59.0° | 177.6° |
| H10 | C15 | C16 | H12 | 177.3° | 57.0° |
| H11 | C15 | C16 | H12 | 58.1° | 177.2° |
| H12 | C16 | C17 | H15 | 52.8° | 177.2° |
| H12 | C16 | C17 | H16 | 171.8° | 57.0° |
| H17 | C4 | C5 | H18 | 0.3° | 0.0° |
