57W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| N6 | C16 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N3 | sing | 1.39Å | 1.36Å | |
| O | C3 | doub | 1.22Å | 1.21Å | |
| N3 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| C6 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C4 | N2 | sing | 1.41Å | 1.40Å | |
| C4 | C7 | sing | 1.47Å | 1.50Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.34Å | Aromatic |
| C7 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.51Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.31Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | N5 | sing | 1.32Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 121.2° | 119.3° |
| C19 | C20 | N6 | 114.8° | 120.9° |
| C19 | C20 | H15 | 122.6° | 119.6° |
| C20 | C19 | H16 | 119.4° | 120.3° |
| C19 | C18 | C17 | 122.1° | 118.5° |
| C18 | C19 | H16 | 119.4° | 120.4° |
| C19 | C18 | H17 | 119.0° | 120.7° |
| C20 | N6 | C16 | 126.8° | 121.6° |
| N6 | C20 | H15 | 122.6° | 119.5° |
| C18 | C17 | C16 | 117.2° | 119.1° |
| C17 | C18 | H17 | 119.0° | 120.8° |
| C18 | C17 | H18 | 121.4° | 120.4° |
| N6 | C16 | C17 | 117.4° | 120.6° |
| N6 | C16 | N3 | 119.7° | 119.7° |
| C17 | C16 | N3 | 122.7° | 119.7° |
| C16 | C17 | H18 | 121.4° | 120.5° |
| C16 | N3 | C5 | 121.2° | 125.1° |
| C16 | N3 | C6 | 123.8° | 125.2° |
| O | C3 | N1 | 120.4° | 120.0° |
| O | C3 | N2 | 124.2° | 120.0° |
| C5 | N3 | C6 | 114.9° | 109.7° |
| N3 | C5 | C4 | 107.2° | 109.8° |
| N3 | C5 | H5 | 126.4° | 125.1° |
| N3 | C6 | C10 | 140.5° | 133.5° |
| N3 | C6 | C7 | 105.1° | 107.4° |
| C5 | C4 | N2 | 133.0° | 126.5° |
| C5 | C4 | C7 | 108.4° | 107.1° |
| C4 | C5 | H5 | 126.4° | 125.1° |
| C1 | C2 | N1 | 106.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H6 | 110.3° | 109.4° |
| C1 | C2 | H7 | 110.2° | 109.4° |
| C2 | N1 | C3 | 119.6° | 120.0° |
| N1 | C2 | H6 | 110.2° | 109.5° |
| N1 | C2 | H7 | 110.2° | 109.5° |
| C2 | N1 | H8 | 120.2° | 120.0° |
| N1 | C3 | N2 | 115.3° | 120.0° |
| C3 | N1 | H8 | 120.2° | 120.0° |
| C3 | N2 | C4 | 121.4° | 119.9° |
| C3 | N2 | H11 | 119.3° | 120.0° |
| C10 | C6 | C7 | 114.3° | 119.1° |
| C6 | C10 | C9 | 120.9° | 118.2° |
| C6 | C10 | H9 | 119.6° | 120.9° |
| C6 | C7 | C4 | 104.3° | 105.9° |
| C6 | C7 | N4 | 126.8° | 120.6° |
| N2 | C4 | C7 | 118.2° | 126.4° |
| C4 | N2 | H11 | 119.3° | 120.1° |
| C4 | C7 | N4 | 128.9° | 133.5° |
| C10 | C9 | C11 | 121.5° | 120.3° |
| C10 | C9 | C8 | 119.3° | 119.4° |
| C9 | C10 | H9 | 119.6° | 120.9° |
| C7 | N4 | C8 | 112.2° | 121.6° |
| C11 | C9 | C8 | 119.1° | 120.3° |
| C9 | C11 | C12 | 116.9° | 120.5° |
| C9 | C11 | C15 | 121.9° | 120.5° |
| C9 | C8 | N4 | 126.5° | 121.1° |
| C9 | C8 | H4 | 116.7° | 119.5° |
| N4 | C8 | H4 | 116.7° | 119.5° |
| C12 | C11 | C15 | 121.1° | 118.9° |
| C11 | C12 | N5 | 121.9° | 120.6° |
| C11 | C12 | H13 | 119.1° | 119.7° |
| C11 | C15 | C14 | 116.9° | 118.3° |
| C11 | C15 | H14 | 121.5° | 120.8° |
| C12 | N5 | C13 | 116.5° | 121.9° |
| N5 | C12 | H13 | 119.1° | 119.7° |
| C15 | C14 | C13 | 120.7° | 119.3° |
| C15 | C14 | H10 | 119.6° | 120.4° |
| C14 | C15 | H14 | 121.6° | 120.8° |
| N5 | C13 | C14 | 122.6° | 121.0° |
| N5 | C13 | H12 | 118.7° | 119.5° |
| C13 | C14 | H10 | 119.7° | 120.4° |
| C14 | C13 | H12 | 118.7° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H16 | 180.0° | 180.0° |
| C19 | C20 | N6 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 2.1° | 0.2° |
| C19 | C20 | N6 | C16 | 1.2° | 0.1° |
| C20 | C19 | C18 | H17 | 177.9° | 180.0° |
| C18 | C19 | C20 | N6 | 4.9° | 0.1° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 4.8° | 0.5° |
| C18 | C19 | C20 | H15 | 175.0° | 180.0° |
| C19 | C18 | C17 | H18 | 175.2° | 180.0° |
| C20 | N6 | C16 | C17 | 5.5° | 0.3° |
| C20 | N6 | C16 | N3 | 179.0° | 179.9° |
| N6 | C20 | C19 | H16 | 175.0° | 180.0° |
| C18 | C17 | C16 | N6 | 8.1° | 0.6° |
| C18 | C17 | C16 | H18 | 180.0° | 179.5° |
| C18 | C17 | C16 | N3 | 176.5° | 179.8° |
| C17 | C18 | C19 | H16 | 177.9° | 179.8° |
| N6 | C16 | C17 | N3 | 175.4° | 179.7° |
| N6 | C16 | N3 | C5 | 9.5° | 180.0° |
| N6 | C16 | N3 | C6 | 167.0° | 0.1° |
| C16 | N6 | C20 | H15 | 178.7° | 180.0° |
| N6 | C16 | C17 | H18 | 171.9° | 180.0° |
| C17 | C16 | N3 | C5 | 165.9° | 0.3° |
| C17 | C16 | N3 | C6 | 17.6° | 179.6° |
| C16 | C17 | C18 | H17 | 175.2° | 179.7° |
| C16 | N3 | C5 | C6 | 176.8° | 179.9° |
| C16 | N3 | C5 | C4 | 177.3° | 179.9° |
| C16 | N3 | C6 | C10 | 2.7° | 0.3° |
| C16 | N3 | C6 | C7 | 178.8° | 180.0° |
| C16 | N3 | C5 | H5 | 2.7° | 0.0° |
| N3 | C16 | C17 | H18 | 3.5° | 0.3° |
| O | C3 | N1 | C2 | 8.6° | 0.1° |
| O | C3 | N1 | N2 | 178.0° | 180.0° |
| O | C3 | N2 | C4 | 1.7° | 0.0° |
| O | C3 | N1 | H8 | 171.4° | 180.0° |
| O | C3 | N2 | H11 | 178.3° | 179.9° |
| N3 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | N3 | C6 | C10 | 179.4° | 179.6° |
| C5 | N3 | C6 | C7 | 2.1° | 0.1° |
| N3 | C5 | C4 | N2 | 173.3° | 180.0° |
| N3 | C5 | C4 | C7 | 1.3° | 0.1° |
| C6 | N3 | C5 | C4 | 0.5° | 0.2° |
| N3 | C6 | C10 | C7 | 178.4° | 179.7° |
| N3 | C6 | C7 | C4 | 2.6° | 0.1° |
| N3 | C6 | C10 | C9 | 176.0° | 179.9° |
| N3 | C6 | C7 | N4 | 179.4° | 180.0° |
| C6 | N3 | C5 | H5 | 179.5° | 179.9° |
| N3 | C6 | C10 | H9 | 4.0° | 0.0° |
| C5 | C4 | N2 | C3 | 12.2° | 0.1° |
| C5 | C4 | C7 | C6 | 2.5° | 0.0° |
| C5 | C4 | N2 | C7 | 171.4° | 179.8° |
| C5 | C4 | C7 | N4 | 179.7° | 179.9° |
| C5 | C4 | N2 | H11 | 167.8° | 180.0° |
| C1 | C2 | N1 | H6 | 119.5° | 120.0° |
| C1 | C2 | N1 | H7 | 119.5° | 120.0° |
| C1 | C2 | N1 | C3 | 163.3° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 121.5° | 120.0° |
| C1 | C2 | N1 | H8 | 16.7° | 0.0° |
| C2 | N1 | C3 | H8 | 180.0° | 179.9° |
| C2 | N1 | C3 | N2 | 169.4° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | H6 | H7 | 121.5° | 120.0° |
| N1 | C3 | N2 | C4 | 179.6° | 180.0° |
| C3 | N1 | C2 | H6 | 77.2° | 60.0° |
| C3 | N1 | C2 | H7 | 43.8° | 60.0° |
| N1 | C3 | N2 | H11 | 0.4° | 0.0° |
| C3 | N2 | C4 | H11 | 180.0° | 179.9° |
| C3 | N2 | C4 | C7 | 159.2° | 179.9° |
| N2 | C3 | N1 | H8 | 10.6° | 0.0° |
| C10 | C6 | C7 | C4 | 178.4° | 179.7° |
| C6 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C6 | C7 | N4 | 0.5° | 0.3° |
| C6 | C10 | C9 | C11 | 179.8° | 180.0° |
| C6 | C10 | C9 | C8 | 4.1° | 0.0° |
| C6 | C7 | C4 | N2 | 175.8° | 179.9° |
| C6 | C7 | C4 | N4 | 177.9° | 180.0° |
| C7 | C6 | C10 | C9 | 2.4° | 0.3° |
| C6 | C7 | N4 | C8 | 1.3° | 0.0° |
| C7 | C6 | C10 | H9 | 177.6° | 179.7° |
| N2 | C4 | C7 | N4 | 6.3° | 0.1° |
| N2 | C4 | C5 | H5 | 6.7° | 0.1° |
| C4 | C7 | N4 | C8 | 178.7° | 180.0° |
| C7 | C4 | C5 | H5 | 178.7° | 179.9° |
| C7 | C4 | N2 | H11 | 20.8° | 0.2° |
| C10 | C9 | C11 | C8 | 175.7° | 180.0° |
| C10 | C9 | C8 | N4 | 3.3° | 0.3° |
| C10 | C9 | C11 | C12 | 147.2° | 0.0° |
| C10 | C9 | C11 | C15 | 30.1° | 179.1° |
| C10 | C9 | C8 | H4 | 176.7° | 180.0° |
| C7 | N4 | C8 | C9 | 0.6° | 0.3° |
| C7 | N4 | C8 | H4 | 179.4° | 180.0° |
| C11 | C9 | C8 | N4 | 179.1° | 179.7° |
| C9 | C11 | C12 | C15 | 177.3° | 179.2° |
| C9 | C11 | C12 | N5 | 175.6° | 179.9° |
| C9 | C11 | C15 | C14 | 177.7° | 179.7° |
| C11 | C9 | C8 | H4 | 0.9° | 0.0° |
| C11 | C9 | C10 | H9 | 0.2° | 0.1° |
| C9 | C11 | C12 | H13 | 4.4° | 0.5° |
| C9 | C11 | C15 | H14 | 2.2° | 0.3° |
| C9 | C8 | N4 | H4 | 180.0° | 179.7° |
| C8 | C9 | C11 | C12 | 37.1° | 180.0° |
| C8 | C9 | C11 | C15 | 145.6° | 0.8° |
| C8 | C9 | C10 | H9 | 175.9° | 180.0° |
| C11 | C12 | N5 | H13 | 180.0° | 179.5° |
| C12 | C11 | C15 | C14 | 0.6° | 0.5° |
| C11 | C12 | N5 | C13 | 5.3° | 0.4° |
| C12 | C11 | C15 | H14 | 179.4° | 179.5° |
| C15 | C11 | C12 | N5 | 1.7° | 0.8° |
| C11 | C15 | C14 | H14 | 180.0° | 180.0° |
| C11 | C15 | C14 | C13 | 0.8° | 0.0° |
| C11 | C15 | C14 | H10 | 179.2° | 179.7° |
| C15 | C11 | C12 | H13 | 178.3° | 179.7° |
| C12 | N5 | C13 | C14 | 6.7° | 0.1° |
| C12 | N5 | C13 | H12 | 173.3° | 180.0° |
| C15 | C14 | C13 | N5 | 4.7° | 0.4° |
| C15 | C14 | C13 | H10 | 180.0° | 179.7° |
| C15 | C14 | C13 | H12 | 175.3° | 179.8° |
| N5 | C13 | C14 | H12 | 180.0° | 179.9° |
| N5 | C13 | C14 | H10 | 175.3° | 179.9° |
| C13 | N5 | C12 | H13 | 174.7° | 180.0° |
| C13 | C14 | C15 | H14 | 179.2° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H6 | 60.5° | 60.0° |
| H1 | C1 | C2 | H7 | 60.5° | 180.0° |
| H2 | C1 | C2 | H6 | 59.5° | NaN° |
| H2 | C1 | C2 | H7 | 179.5° | 60.0° |
| H3 | C1 | C2 | H6 | 179.5° | 60.0° |
| H3 | C1 | C2 | H7 | 59.5° | 60.0° |
| H6 | C2 | N1 | H8 | 102.8° | 120.0° |
| H7 | C2 | N1 | H8 | 136.2° | 120.0° |
| H10 | C14 | C13 | H12 | 4.7° | 0.0° |
| H10 | C14 | C15 | H14 | 0.7° | 0.3° |
| H15 | C20 | C19 | H16 | 5.0° | 0.0° |
| H16 | C19 | C18 | H17 | 2.1° | 0.0° |
| H17 | C18 | C17 | H18 | 4.8° | 0.2° |
