YSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.41Å | 1.40Å | |
| N2 | C4 | sing | 1.38Å | 1.36Å | |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N8 | C14 | trip | 1.14Å | 1.15Å | |
| N1 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| C11 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.48Å | 1.45Å | |
| C9 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
| N7 | C20 | sing | 1.35Å | 1.36Å | Aromatic |
| N7 | C12 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C19 | sing | 1.54Å | 1.55Å | |
| C15 | C16 | sing | 1.54Å | 1.54Å | |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| C18 | C17 | sing | 1.55Å | 1.54Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N4 | N3 | 118.6° | 126.1° |
| C7 | N4 | C8 | 129.7° | 126.0° |
| N4 | C7 | H12 | 109.5° | 109.5° |
| N4 | C7 | H13 | 109.5° | 109.5° |
| N4 | C7 | H14 | 109.5° | 109.4° |
| N3 | N4 | C8 | 111.7° | 107.9° |
| N4 | N3 | C6 | 104.8° | 108.4° |
| N4 | C8 | C5 | 106.4° | 107.5° |
| N4 | C8 | H6 | 126.8° | 126.3° |
| N3 | C6 | C5 | 111.9° | 108.4° |
| N3 | C6 | H11 | 124.1° | 125.9° |
| C8 | C5 | C6 | 105.3° | 107.8° |
| C8 | C5 | N2 | 126.2° | 126.1° |
| C5 | C8 | H6 | 126.8° | 126.2° |
| C6 | C5 | N2 | 128.5° | 126.1° |
| C5 | C6 | H11 | 124.1° | 125.8° |
| C5 | N2 | C4 | 128.5° | 120.0° |
| C5 | N2 | H15 | 115.7° | 120.0° |
| N2 | C4 | N5 | 118.1° | 119.2° |
| N2 | C4 | N1 | 117.2° | 119.1° |
| C4 | N2 | H15 | 115.8° | 120.0° |
| N5 | C4 | N1 | 124.7° | 121.7° |
| C4 | N5 | C9 | 118.8° | 120.6° |
| C4 | N1 | C3 | 116.4° | 121.0° |
| N5 | C9 | C10 | 117.3° | 120.5° |
| N5 | C9 | C2 | 119.4° | 119.0° |
| N8 | C14 | C13 | 178.3° | 180.0° |
| N1 | C3 | C2 | 122.4° | 119.3° |
| N1 | C3 | H10 | 118.8° | 120.4° |
| C14 | C13 | C12 | 112.0° | 109.5° |
| C14 | C13 | H2 | 108.9° | 109.4° |
| C14 | C13 | H3 | 108.8° | 109.4° |
| N6 | C11 | C10 | 112.9° | 108.1° |
| C11 | N6 | N7 | 105.0° | 108.6° |
| N6 | C11 | H5 | 123.5° | 126.0° |
| C11 | C10 | C9 | 127.9° | 126.2° |
| C11 | C10 | C20 | 103.2° | 107.5° |
| C10 | C11 | H5 | 123.5° | 125.9° |
| N6 | N7 | C20 | 111.3° | 108.3° |
| N6 | N7 | C12 | 121.3° | 125.9° |
| C13 | C12 | N7 | 110.7° | 109.5° |
| C13 | C12 | C15 | 110.8° | 109.5° |
| C12 | C13 | H2 | 108.8° | 109.5° |
| C12 | C13 | H3 | 108.9° | 109.5° |
| C13 | C12 | H4 | 107.8° | 109.5° |
| C10 | C9 | C2 | 123.3° | 120.6° |
| C9 | C10 | C20 | 128.7° | 126.3° |
| C9 | C2 | C3 | 118.2° | 118.5° |
| C9 | C2 | C1 | 121.8° | 120.7° |
| C10 | C20 | N7 | 107.5° | 107.6° |
| C10 | C20 | H24 | 126.3° | 126.2° |
| C20 | N7 | C12 | 127.3° | 125.9° |
| N7 | C20 | H24 | 126.3° | 126.2° |
| N7 | C12 | C15 | 110.8° | 109.5° |
| N7 | C12 | H4 | 108.7° | 109.5° |
| C3 | C2 | C1 | 120.0° | 120.8° |
| C2 | C3 | H10 | 118.8° | 120.3° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C12 | C15 | C19 | 113.8° | 110.0° |
| C12 | C15 | C16 | 114.6° | 110.1° |
| C12 | C15 | H1 | 108.2° | 110.0° |
| C15 | C12 | H4 | 107.9° | 109.4° |
| C19 | C15 | C16 | 103.9° | 106.6° |
| C15 | C19 | C18 | 106.0° | 106.6° |
| C19 | C15 | H1 | 107.9° | 110.0° |
| C15 | C19 | H22 | 110.4° | 110.0° |
| C15 | C19 | H23 | 110.3° | 110.0° |
| C15 | C16 | C17 | 103.9° | 104.2° |
| C16 | C15 | H1 | 108.0° | 110.0° |
| C15 | C16 | H16 | 110.8° | 110.5° |
| C15 | C16 | H17 | 110.8° | 110.5° |
| C19 | C18 | C17 | 106.7° | 104.2° |
| C19 | C18 | H20 | 110.2° | 110.5° |
| C19 | C18 | H21 | 110.2° | 110.5° |
| C18 | C19 | H22 | 110.3° | 110.1° |
| C18 | C19 | H23 | 110.3° | 110.0° |
| C16 | C17 | C18 | 101.8° | 102.7° |
| C17 | C16 | H16 | 110.9° | 110.5° |
| C17 | C16 | H17 | 110.9° | 110.5° |
| C16 | C17 | H18 | 111.4° | 110.8° |
| C16 | C17 | H19 | 111.3° | 110.8° |
| C18 | C17 | H18 | 111.3° | 110.7° |
| C18 | C17 | H19 | 111.3° | 110.9° |
| C17 | C18 | H20 | 110.2° | 110.5° |
| C17 | C18 | H21 | 110.2° | 110.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 110.5° |
| H18 | C17 | H19 | 109.5° | 110.7° |
| H20 | C18 | H21 | 109.5° | 110.5° |
| H22 | C19 | H23 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N4 | N3 | C8 | 178.3° | 179.6° |
| C7 | N4 | N3 | C6 | 179.9° | 180.0° |
| C7 | N4 | C8 | C5 | 179.9° | 180.0° |
| C7 | N4 | C8 | H6 | 0.1° | 0.2° |
| N4 | C7 | H12 | H13 | 120.0° | 120.1° |
| N4 | C7 | H12 | H14 | 120.0° | 120.0° |
| N4 | C7 | H13 | H14 | 120.0° | 119.9° |
| N3 | N4 | C8 | C5 | 1.8° | 0.4° |
| N4 | N3 | C6 | C5 | 0.7° | 0.2° |
| N3 | N4 | C8 | H6 | 178.2° | 179.8° |
| N4 | N3 | C6 | H11 | 179.2° | 179.7° |
| N3 | N4 | C7 | H12 | 0.0° | 89.9° |
| N3 | N4 | C7 | H13 | 120.0° | 149.9° |
| N3 | N4 | C7 | H14 | 120.0° | 30.0° |
| C8 | N4 | N3 | C6 | 1.6° | 0.4° |
| N4 | C8 | C5 | H6 | 180.0° | 179.8° |
| N4 | C8 | C5 | C6 | 1.3° | 0.2° |
| N4 | C8 | C5 | N2 | 179.8° | 179.8° |
| C8 | N4 | C7 | H12 | 177.9° | 90.5° |
| C8 | N4 | C7 | H13 | 57.9° | 29.6° |
| C8 | N4 | C7 | H14 | 62.1° | 149.5° |
| N3 | C6 | C5 | C8 | 0.3° | 0.0° |
| N3 | C6 | C5 | H11 | 180.0° | 180.0° |
| N3 | C6 | C5 | N2 | 179.2° | 180.0° |
| C8 | C5 | C6 | N2 | 178.9° | 180.0° |
| C8 | C5 | N2 | C4 | 175.0° | 180.0° |
| C8 | C5 | C6 | H11 | 179.7° | 180.0° |
| C8 | C5 | N2 | H15 | 5.0° | 0.0° |
| C6 | C5 | N2 | C4 | 3.7° | 0.0° |
| C6 | C5 | C8 | H6 | 178.7° | 180.0° |
| C6 | C5 | N2 | H15 | 176.3° | 180.0° |
| C5 | N2 | C4 | H15 | 180.0° | 180.0° |
| C5 | N2 | C4 | N5 | 2.6° | 180.0° |
| C5 | N2 | C4 | N1 | 176.8° | 0.0° |
| N2 | C5 | C8 | H6 | 0.2° | 0.0° |
| N2 | C5 | C6 | H11 | 0.8° | 0.0° |
| N2 | C4 | N5 | N1 | 179.4° | 180.0° |
| N2 | C4 | N5 | C9 | 177.8° | 179.9° |
| N2 | C4 | N1 | C3 | 180.0° | 179.7° |
| N5 | C4 | N1 | C3 | 0.6° | 0.4° |
| C4 | N5 | C9 | C10 | 177.2° | 180.0° |
| C4 | N5 | C9 | C2 | 2.0° | 0.2° |
| N5 | C4 | N2 | H15 | 177.4° | 0.0° |
| N1 | C4 | N5 | C9 | 2.8° | 0.1° |
| C4 | N1 | C3 | C2 | 2.3° | 0.3° |
| C4 | N1 | C3 | H10 | 177.8° | 179.7° |
| N1 | C4 | N2 | H15 | 3.2° | 180.0° |
| N5 | C9 | C10 | C11 | 30.9° | 144.4° |
| N5 | C9 | C10 | C2 | 179.2° | 179.8° |
| N5 | C9 | C10 | C20 | 144.4° | 35.2° |
| N5 | C9 | C2 | C3 | 0.6° | 0.2° |
| N5 | C9 | C2 | C1 | 178.1° | 179.8° |
| N8 | C14 | C13 | C12 | 167.4° | 29.9° |
| N8 | C14 | C13 | H2 | 72.3° | 90.1° |
| N8 | C14 | C13 | H3 | 47.0° | 149.9° |
| N1 | C3 | C2 | C9 | 2.9° | 0.1° |
| N1 | C3 | C2 | H10 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 179.6° | 180.0° |
| C14 | C13 | C12 | H2 | 120.4° | 120.0° |
| C14 | C13 | C12 | H3 | 120.4° | 120.0° |
| C14 | C13 | C12 | N7 | 53.9° | 65.0° |
| C14 | C13 | C12 | C15 | 177.3° | 175.0° |
| C14 | C13 | H2 | H3 | 118.8° | 120.0° |
| C14 | C13 | C12 | H4 | 64.9° | 55.0° |
| N6 | C11 | C10 | H5 | 180.0° | 180.0° |
| N6 | C11 | C10 | C9 | 177.4° | 179.7° |
| N6 | C11 | C10 | C20 | 1.3° | 0.0° |
| C11 | N6 | N7 | C20 | 1.6° | 0.0° |
| C11 | N6 | N7 | C12 | 179.5° | 180.0° |
| C10 | C11 | N6 | N7 | 0.1° | 0.0° |
| C11 | C10 | C9 | C20 | 175.2° | 179.7° |
| C11 | C10 | C9 | C2 | 149.9° | 35.4° |
| C11 | C10 | C20 | N7 | 2.1° | 0.0° |
| C11 | C10 | C20 | H24 | 177.8° | 180.0° |
| N6 | N7 | C12 | C13 | 96.0° | 145.0° |
| N6 | N7 | C20 | C10 | 2.4° | 0.0° |
| N6 | N7 | C20 | C12 | 177.7° | 180.0° |
| N6 | N7 | C12 | C15 | 27.4° | 95.0° |
| N6 | N7 | C12 | H4 | 145.7° | 25.0° |
| N7 | N6 | C11 | H5 | 179.9° | 180.0° |
| N6 | N7 | C20 | H24 | 177.6° | 180.0° |
| C13 | C12 | N7 | C20 | 81.5° | 35.0° |
| C13 | C12 | N7 | C15 | 123.4° | 120.1° |
| C13 | C12 | N7 | H4 | 118.3° | 120.0° |
| C13 | C12 | C15 | H4 | 117.8° | 120.0° |
| C13 | C12 | C15 | C19 | 55.0° | 60.0° |
| C13 | C12 | C15 | C16 | 174.5° | 177.2° |
| C13 | C12 | C15 | H1 | 64.9° | 61.4° |
| C12 | C13 | H2 | H3 | 118.9° | 120.0° |
| C9 | C10 | C20 | N7 | 178.3° | 179.7° |
| C10 | C9 | C2 | C3 | 179.8° | 180.0° |
| C10 | C9 | C2 | C1 | 2.6° | 0.0° |
| C9 | C10 | C11 | H5 | 2.5° | 0.3° |
| C9 | C10 | C20 | H24 | 1.7° | 0.3° |
| C2 | C9 | C10 | C20 | 34.9° | 145.0° |
| C9 | C2 | C3 | C1 | 177.6° | 180.0° |
| C9 | C2 | C1 | H7 | 91.3° | 90.0° |
| C9 | C2 | C1 | H8 | 148.7° | 150.0° |
| C9 | C2 | C1 | H9 | 28.7° | 30.0° |
| C9 | C2 | C3 | H10 | 177.2° | 180.0° |
| C10 | C20 | N7 | H24 | 180.0° | 180.0° |
| C10 | C20 | N7 | C12 | 179.8° | 180.0° |
| C20 | C10 | C11 | H5 | 178.7° | 180.0° |
| C20 | N7 | C12 | C15 | 155.1° | 85.0° |
| C20 | N7 | C12 | H4 | 36.7° | 155.0° |
| N7 | C12 | C15 | H4 | 118.9° | 119.9° |
| N7 | C12 | C15 | C19 | 178.3° | 180.0° |
| N7 | C12 | C15 | C16 | 62.2° | 62.8° |
| N7 | C12 | C15 | H1 | 58.4° | 58.6° |
| N7 | C12 | C13 | H2 | 66.5° | 55.0° |
| N7 | C12 | C13 | H3 | 174.3° | 175.0° |
| C12 | N7 | C20 | H24 | 0.2° | 0.0° |
| C3 | C2 | C1 | H7 | 91.2° | 89.9° |
| C3 | C2 | C1 | H8 | 28.8° | 30.0° |
| C3 | C2 | C1 | H9 | 148.8° | 150.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.1° |
| C1 | C2 | C3 | H10 | 0.4° | 0.0° |
| C12 | C15 | C19 | C16 | 125.4° | 119.4° |
| C12 | C15 | C19 | H1 | 120.1° | 121.4° |
| C12 | C15 | C16 | H1 | 120.7° | 121.4° |
| C12 | C15 | C19 | C18 | 142.4° | 119.3° |
| C12 | C15 | C16 | C17 | 162.0° | 142.9° |
| C15 | C12 | C13 | H2 | 56.9° | 65.0° |
| C15 | C12 | C13 | H3 | 62.4° | 55.0° |
| C12 | C15 | C16 | H16 | 42.9° | 24.2° |
| C12 | C15 | C16 | H17 | 78.9° | 98.4° |
| C12 | C15 | C19 | H22 | 98.1° | 121.4° |
| C12 | C15 | C19 | H23 | 23.0° | 0.1° |
| C19 | C15 | C16 | H1 | 114.4° | 119.3° |
| C15 | C19 | C18 | H22 | 119.5° | 119.3° |
| C15 | C19 | C18 | H23 | 119.5° | 119.3° |
| C19 | C15 | C16 | C17 | 37.1° | 23.6° |
| C15 | C19 | C18 | C17 | 8.8° | 23.6° |
| C19 | C15 | C12 | H4 | 62.8° | 60.1° |
| C19 | C15 | C16 | H16 | 82.0° | 95.1° |
| C19 | C15 | C16 | H17 | 156.2° | 142.3° |
| C15 | C19 | C18 | H20 | 128.4° | 95.1° |
| C15 | C19 | C18 | H21 | 110.7° | 142.3° |
| C15 | C19 | H22 | H23 | 121.6° | 121.4° |
| C16 | C15 | C19 | C18 | 17.1° | 0.0° |
| C15 | C16 | C17 | H16 | 119.1° | 118.7° |
| C15 | C16 | C17 | H17 | 119.1° | 118.7° |
| C15 | C16 | C17 | C18 | 42.1° | 38.0° |
| C16 | C15 | C12 | H4 | 56.7° | 57.1° |
| C15 | C16 | H16 | H17 | 122.6° | 122.6° |
| C15 | C16 | C17 | H18 | 160.9° | 156.2° |
| C15 | C16 | C17 | H19 | 76.6° | 80.6° |
| C16 | C15 | C19 | H22 | 136.5° | 119.3° |
| C16 | C15 | C19 | H23 | 102.4° | 119.3° |
| C19 | C18 | C17 | C16 | 31.4° | 38.0° |
| C19 | C18 | C17 | H20 | 119.6° | 118.7° |
| C19 | C18 | C17 | H21 | 119.5° | 118.7° |
| C18 | C19 | C15 | H1 | 97.5° | 119.3° |
| C19 | C18 | C17 | H18 | 150.2° | 156.3° |
| C19 | C18 | C17 | H19 | 87.3° | 80.5° |
| C19 | C18 | H20 | H21 | 121.3° | 122.6° |
| C18 | C19 | H22 | H23 | 121.6° | 121.4° |
| C16 | C17 | C18 | H18 | 118.8° | 118.3° |
| C16 | C17 | C18 | H19 | 118.7° | 118.4° |
| C17 | C16 | C15 | H1 | 77.3° | 95.6° |
| C17 | C16 | H16 | H17 | 122.6° | 122.6° |
| C16 | C17 | H18 | H19 | 123.6° | 123.3° |
| C16 | C17 | C18 | H20 | 151.0° | 80.7° |
| C16 | C17 | C18 | H21 | 88.1° | 156.7° |
| C18 | C17 | C16 | H16 | 77.0° | 80.7° |
| C18 | C17 | C16 | H17 | 161.2° | 156.7° |
| C18 | C17 | H18 | H19 | 123.5° | 123.4° |
| C17 | C18 | H20 | H21 | 121.3° | 122.6° |
| C17 | C18 | C19 | H22 | 110.6° | 95.6° |
| C17 | C18 | C19 | H23 | 128.3° | 142.9° |
| H1 | C15 | C12 | H4 | 177.3° | 178.6° |
| H1 | C15 | C16 | H16 | 163.6° | 145.6° |
| H1 | C15 | C16 | H17 | 41.8° | 23.1° |
| H1 | C15 | C19 | H22 | 22.0° | 0.0° |
| H1 | C15 | C19 | H23 | 143.1° | 121.5° |
| H2 | C13 | C12 | H4 | 174.7° | 175.0° |
| H3 | C13 | C12 | H4 | 55.5° | 65.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H12 | C7 | H13 | H14 | 120.0° | 119.9° |
| H16 | C16 | C17 | H18 | 41.8° | 37.5° |
| H16 | C16 | C17 | H19 | 164.3° | 160.8° |
| H17 | C16 | C17 | H18 | 80.0° | 85.1° |
| H17 | C16 | C17 | H19 | 42.4° | 38.2° |
| H18 | C17 | C18 | H20 | 90.2° | 37.6° |
| H18 | C17 | C18 | H21 | 30.7° | 85.0° |
| H19 | C17 | C18 | H20 | 32.3° | 160.9° |
| H19 | C17 | C18 | H21 | 153.2° | 38.3° |
| H20 | C18 | C19 | H22 | 8.9° | 145.6° |
| H20 | C18 | C19 | H23 | 112.1° | 24.2° |
| H21 | C18 | C19 | H22 | 129.8° | 23.1° |
| H21 | C18 | C19 | H23 | 8.8° | 98.4° |
