1S1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| N10 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | N11 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N8 | sing | 1.35Å | 1.34Å | Aromatic |
| N11 | N8 | sing | 1.40Å | 1.26Å | Aromatic |
| N8 | C4 | sing | 1.39Å | 1.44Å | |
| N21 | C20 | trip | 1.14Å | 1.16Å | |
| C4 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C15 | sing | 1.53Å | 1.55Å | |
| C20 | C15 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.33Å | 1.37Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.37Å | Aromatic |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.38Å | 1.38Å | |
| C3 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | N13 | sing | 1.38Å | 1.37Å | |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| N13 | H2 | sing | 0.97Å | 1.00Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N10 | C9 | 103.2° | 109.8° |
| N10 | C12 | N11 | 112.2° | 109.1° |
| N10 | C12 | H1 | 123.9° | 125.4° |
| N10 | C9 | N8 | 107.9° | 108.0° |
| N10 | C9 | H17 | 126.1° | 126.0° |
| C12 | N11 | N8 | 105.4° | 106.8° |
| N11 | C12 | H1 | 123.9° | 125.5° |
| C9 | N8 | N11 | 111.2° | 106.3° |
| C9 | N8 | C4 | 122.1° | 126.8° |
| N8 | C9 | H17 | 126.0° | 126.0° |
| N11 | N8 | C4 | 126.1° | 126.8° |
| N8 | C4 | N2 | 118.7° | 119.9° |
| N8 | C4 | N6 | 119.8° | 120.0° |
| N21 | C20 | C15 | 176.6° | 180.0° |
| N2 | C4 | N6 | 121.2° | 120.1° |
| C4 | N2 | C3 | 119.0° | 120.0° |
| C4 | N6 | C7 | 118.7° | 120.0° |
| C19 | C18 | C15 | 113.4° | 109.5° |
| C19 | C18 | H8 | 108.5° | 109.5° |
| C19 | C18 | H9 | 108.5° | 109.5° |
| C18 | C19 | H10 | 109.5° | 109.5° |
| C18 | C19 | H11 | 109.4° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.5° |
| C18 | C15 | C20 | 107.2° | 109.5° |
| C18 | C15 | N1 | 110.1° | 109.5° |
| C18 | C15 | C16 | 113.2° | 109.5° |
| C15 | C18 | H8 | 108.5° | 109.5° |
| C15 | C18 | H9 | 108.4° | 109.5° |
| C20 | C15 | N1 | 112.2° | 109.5° |
| C20 | C15 | C16 | 109.3° | 109.5° |
| N2 | C3 | N1 | 117.6° | 120.0° |
| N2 | C3 | N5 | 120.9° | 120.0° |
| N6 | C7 | N5 | 121.1° | 120.0° |
| N6 | C7 | N13 | 118.8° | 120.0° |
| N1 | C15 | C16 | 105.0° | 109.4° |
| C15 | N1 | C3 | 125.6° | 120.0° |
| C15 | N1 | H13 | 105.3° | 120.1° |
| C15 | C16 | C17 | 116.7° | 109.4° |
| C15 | C16 | H3 | 107.6° | 109.5° |
| C15 | C16 | H4 | 107.7° | 109.4° |
| C17 | C16 | H3 | 107.7° | 109.5° |
| C17 | C16 | H4 | 107.6° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| N1 | C3 | N5 | 121.5° | 120.0° |
| C3 | N1 | H13 | 105.3° | 120.0° |
| C3 | N5 | C7 | 118.9° | 119.9° |
| N5 | C7 | N13 | 120.0° | 120.0° |
| C7 | N13 | C14 | 123.0° | 120.0° |
| C7 | N13 | H2 | 106.0° | 120.0° |
| C14 | N13 | H2 | 106.0° | 120.0° |
| N13 | C14 | H14 | 109.5° | 109.5° |
| N13 | C14 | H15 | 109.5° | 109.4° |
| N13 | C14 | H16 | 109.5° | 109.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.4° |
| H14 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C12 | N11 | H1 | 180.0° | 180.0° |
| C12 | N10 | C9 | N8 | 2.0° | 0.0° |
| N10 | C12 | N11 | N8 | 1.7° | 0.0° |
| C12 | N10 | C9 | H17 | 178.0° | 180.0° |
| C9 | N10 | C12 | N11 | 0.3° | 0.0° |
| N10 | C9 | N8 | H17 | 180.0° | 180.0° |
| N10 | C9 | N8 | N11 | 3.3° | 0.0° |
| N10 | C9 | N8 | C4 | 175.5° | 179.9° |
| C9 | N10 | C12 | H1 | 179.7° | 180.0° |
| C12 | N11 | N8 | C9 | 3.0° | 0.0° |
| C12 | N11 | N8 | C4 | 174.9° | 180.0° |
| C9 | N8 | N11 | C4 | 171.9° | 180.0° |
| C9 | N8 | C4 | N2 | 12.9° | 180.0° |
| C9 | N8 | C4 | N6 | 161.3° | 0.0° |
| N11 | N8 | C4 | N2 | 176.1° | 0.0° |
| N11 | N8 | C4 | N6 | 9.8° | 180.0° |
| N8 | N11 | C12 | H1 | 178.3° | 180.0° |
| N11 | N8 | C9 | H17 | 176.7° | 180.0° |
| N8 | C4 | N2 | N6 | 174.1° | 180.0° |
| N8 | C4 | N2 | C3 | 177.0° | 180.0° |
| N8 | C4 | N6 | C7 | 177.9° | 179.7° |
| C4 | N8 | C9 | H17 | 4.5° | 0.0° |
| N21 | C20 | C15 | C18 | 17.0° | 142.3° |
| N21 | C20 | C15 | N1 | 103.9° | 97.7° |
| N21 | C20 | C15 | C16 | 140.1° | 22.2° |
| N2 | C4 | N6 | C7 | 3.9° | 0.3° |
| C4 | N2 | C3 | N1 | 178.6° | 180.0° |
| C4 | N2 | C3 | N5 | 3.6° | 0.2° |
| N6 | C4 | N2 | C3 | 3.0° | 0.0° |
| C4 | N6 | C7 | N5 | 5.4° | 0.3° |
| C4 | N6 | C7 | N13 | 178.3° | 179.7° |
| C19 | C18 | C15 | H8 | 120.6° | 120.0° |
| C19 | C18 | C15 | H9 | 120.6° | 120.0° |
| C19 | C18 | C15 | C20 | 175.1° | 180.0° |
| C19 | C18 | C15 | N1 | 62.6° | 60.0° |
| C19 | C18 | C15 | C16 | 54.5° | 60.0° |
| C19 | C18 | H8 | H9 | 118.2° | 120.0° |
| C18 | C19 | H10 | H11 | 120.0° | 120.0° |
| C18 | C19 | H10 | H12 | 120.0° | 120.0° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C18 | C15 | C20 | N1 | 121.0° | 120.0° |
| C18 | C15 | C20 | C16 | 123.0° | 120.0° |
| C18 | C15 | N1 | C16 | 122.1° | 120.0° |
| C18 | C15 | C16 | C17 | 58.0° | 60.0° |
| C18 | C15 | N1 | C3 | 63.3° | 60.0° |
| C18 | C15 | C16 | H3 | 63.1° | 60.0° |
| C18 | C15 | C16 | H4 | 179.0° | 180.0° |
| C15 | C18 | H8 | H9 | 118.2° | 120.0° |
| C15 | C18 | C19 | H10 | 180.0° | 180.0° |
| C15 | C18 | C19 | H11 | 60.0° | 60.0° |
| C15 | C18 | C19 | H12 | 60.0° | 60.0° |
| C18 | C15 | N1 | H13 | 174.5° | 120.0° |
| C20 | C15 | N1 | C16 | 118.6° | 120.0° |
| C20 | C15 | C16 | C17 | 61.4° | 60.0° |
| C20 | C15 | N1 | C3 | 56.0° | 60.0° |
| C20 | C15 | C16 | H3 | 177.5° | 180.0° |
| C20 | C15 | C16 | H4 | 59.6° | 60.0° |
| C20 | C15 | C18 | H8 | 64.3° | 60.1° |
| C20 | C15 | C18 | H9 | 54.5° | 60.0° |
| C20 | C15 | N1 | H13 | 66.2° | 120.0° |
| N2 | C3 | N1 | C15 | 10.6° | 179.7° |
| N2 | C3 | N1 | N5 | 177.7° | 179.7° |
| N2 | C3 | N5 | C7 | 5.1° | 0.3° |
| N2 | C3 | N1 | H13 | 111.6° | 0.3° |
| N6 | C7 | N5 | C3 | 6.1° | 0.0° |
| N6 | C7 | N5 | N13 | 176.2° | 180.0° |
| N6 | C7 | N13 | C14 | 8.5° | 0.1° |
| N6 | C7 | N13 | H2 | 113.3° | 180.0° |
| N1 | C15 | C16 | C17 | 178.0° | 180.0° |
| C15 | N1 | C3 | H13 | 122.2° | 179.9° |
| C15 | N1 | C3 | N5 | 171.6° | 0.0° |
| N1 | C15 | C16 | H3 | 57.0° | 60.0° |
| N1 | C15 | C16 | H4 | 60.9° | 60.0° |
| N1 | C15 | C18 | H8 | 58.1° | 179.9° |
| N1 | C15 | C18 | H9 | 176.9° | 60.0° |
| C15 | C16 | C17 | H3 | 121.0° | 120.0° |
| C15 | C16 | C17 | H4 | 121.0° | 119.9° |
| C16 | C15 | N1 | C3 | 174.6° | 179.9° |
| C15 | C16 | H3 | H4 | 116.7° | 120.0° |
| C15 | C16 | C17 | H5 | 180.0° | 60.0° |
| C15 | C16 | C17 | H6 | 60.0° | 180.0° |
| C15 | C16 | C17 | H7 | 60.0° | 60.0° |
| C16 | C15 | C18 | H8 | 175.1° | 60.0° |
| C16 | C15 | C18 | H9 | 66.1° | 180.0° |
| C16 | C15 | N1 | H13 | 52.4° | 0.0° |
| C17 | C16 | H3 | H4 | 116.7° | 120.1° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H7 | 120.0° | 120.1° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| N1 | C3 | N5 | C7 | 177.2° | 180.0° |
| C3 | N5 | C7 | N13 | 177.7° | 180.0° |
| N5 | C3 | N1 | H13 | 66.2° | 180.0° |
| N5 | C7 | N13 | C14 | 175.1° | 180.0° |
| N5 | C7 | N13 | H2 | 63.0° | 0.0° |
| C7 | N13 | C14 | H2 | 121.9° | 180.0° |
| C7 | N13 | C14 | H14 | 180.0° | 180.0° |
| C7 | N13 | C14 | H15 | 60.0° | 60.1° |
| C7 | N13 | C14 | H16 | 60.0° | 60.0° |
| N13 | C14 | H14 | H15 | 120.0° | 119.9° |
| N13 | C14 | H14 | H16 | 120.0° | 120.1° |
| N13 | C14 | H15 | H16 | 120.0° | 120.1° |
| H2 | N13 | C14 | H14 | 58.2° | 0.1° |
| H2 | N13 | C14 | H15 | 178.2° | 119.9° |
| H2 | N13 | C14 | H16 | 61.9° | 120.0° |
| H3 | C16 | C17 | H5 | 59.0° | 60.0° |
| H3 | C16 | C17 | H6 | 179.0° | 60.0° |
| H3 | C16 | C17 | H7 | 61.0° | 180.0° |
| H4 | C16 | C17 | H5 | 58.9° | 180.0° |
| H4 | C16 | C17 | H6 | 61.1° | 60.0° |
| H4 | C16 | C17 | H7 | 178.9° | 59.9° |
| H5 | C17 | H6 | H7 | 120.0° | 120.0° |
| H8 | C18 | C19 | H10 | 59.4° | 60.0° |
| H8 | C18 | C19 | H11 | 60.6° | 180.0° |
| H8 | C18 | C19 | H12 | 179.4° | 60.0° |
| H9 | C18 | C19 | H10 | 59.4° | 60.0° |
| H9 | C18 | C19 | H11 | 179.4° | 60.0° |
| H9 | C18 | C19 | H12 | 60.6° | 180.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
