IC6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N2 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| C1 | N5 | sing | 1.35Å | 1.32Å | Aromatic |
| N5 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N12 | sing | 1.35Å | 1.46Å | |
| C11 | O24 | doub | 1.21Å | 1.18Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.27Å | |
| C14 | O15 | sing | 1.34Å | 1.27Å | |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| N12 | H22 | sing | 0.97Å | 1.00Å | |
| O15 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | C4 | 106.7° | 108.0° |
| C3 | N2 | C1 | 108.9° | 109.3° |
| N2 | C3 | H2 | 126.7° | 126.0° |
| C3 | C4 | N5 | 106.8° | 106.8° |
| C4 | C3 | H2 | 126.7° | 125.9° |
| C3 | C4 | H3 | 126.6° | 126.6° |
| N2 | C1 | N5 | 108.8° | 108.7° |
| N2 | C1 | H1 | 125.6° | 125.6° |
| C4 | N5 | C1 | 108.8° | 107.2° |
| C4 | N5 | C6 | 124.6° | 126.4° |
| N5 | C4 | H3 | 126.6° | 126.6° |
| C1 | N5 | C6 | 126.6° | 126.4° |
| N5 | C1 | H1 | 125.6° | 125.7° |
| N5 | C6 | C7 | 108.2° | 109.5° |
| N5 | C6 | H4 | 109.8° | 109.5° |
| N5 | C6 | H5 | 109.8° | 109.5° |
| C6 | C7 | C8 | 110.7° | 109.5° |
| C7 | C6 | H4 | 109.8° | 109.5° |
| C7 | C6 | H5 | 109.8° | 109.5° |
| C6 | C7 | H6 | 109.2° | 109.5° |
| C6 | C7 | H7 | 109.1° | 109.4° |
| C7 | C8 | C09 | 115.1° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.4° |
| C7 | C8 | H8 | 108.0° | 109.5° |
| C7 | C8 | H9 | 108.0° | 109.4° |
| C8 | C09 | C10 | 109.0° | 109.5° |
| C09 | C8 | H8 | 108.0° | 109.5° |
| C09 | C8 | H9 | 108.0° | 109.4° |
| C8 | C09 | H10 | 109.6° | 109.5° |
| C8 | C09 | H11 | 109.6° | 109.5° |
| C09 | C10 | C11 | 115.1° | 109.5° |
| C10 | C09 | H10 | 109.6° | 109.5° |
| C10 | C09 | H11 | 109.6° | 109.5° |
| C09 | C10 | H12 | 108.1° | 109.5° |
| C09 | C10 | H13 | 108.0° | 109.5° |
| C10 | C11 | N12 | 117.9° | 120.0° |
| C10 | C11 | O24 | 119.7° | 120.0° |
| C11 | C10 | H12 | 108.1° | 109.4° |
| C11 | C10 | H13 | 108.0° | 109.5° |
| N12 | C11 | O24 | 122.4° | 120.0° |
| C11 | N12 | C13 | 126.1° | 120.0° |
| C11 | N12 | H22 | 116.9° | 120.0° |
| N12 | C13 | C17 | 111.2° | 109.4° |
| N12 | C13 | C14 | 110.1° | 109.5° |
| N12 | C13 | H14 | 106.8° | 109.5° |
| C13 | N12 | H22 | 117.0° | 120.0° |
| C22 | C23 | C18 | 119.9° | 120.0° |
| C23 | C22 | C21 | 119.8° | 120.0° |
| C23 | C22 | H20 | 120.1° | 120.0° |
| C22 | C23 | H21 | 120.0° | 120.0° |
| C23 | C18 | C17 | 119.4° | 120.0° |
| C23 | C18 | C19 | 119.7° | 120.0° |
| C18 | C23 | H21 | 120.1° | 120.0° |
| C17 | C13 | C14 | 116.2° | 109.5° |
| C13 | C17 | C18 | 117.1° | 109.5° |
| C17 | C13 | H14 | 105.9° | 109.5° |
| C13 | C17 | H15 | 107.5° | 109.5° |
| C13 | C17 | H16 | 107.5° | 109.5° |
| C13 | C14 | O16 | 120.7° | 120.0° |
| C13 | C14 | O15 | 120.5° | 120.0° |
| C14 | C13 | H14 | 105.9° | 109.5° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H15 | 107.5° | 109.4° |
| C18 | C17 | H16 | 107.5° | 109.4° |
| C22 | C21 | C20 | 120.7° | 120.0° |
| C22 | C21 | H19 | 119.6° | 120.0° |
| C21 | C22 | H20 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C18 | C19 | H17 | 119.7° | 120.0° |
| O16 | C14 | O15 | 118.7° | 120.0° |
| C14 | O15 | H23 | 109.5° | 117.0° |
| C21 | C20 | C19 | 119.2° | 120.0° |
| C21 | C20 | H18 | 120.4° | 120.0° |
| C20 | C21 | H19 | 119.6° | 120.0° |
| C20 | C19 | H17 | 119.7° | 120.0° |
| C19 | C20 | H18 | 120.4° | 120.0° |
| H4 | C6 | H5 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H2 | 180.0° | 179.8° |
| N2 | C3 | C4 | N5 | 0.0° | 0.4° |
| C3 | N2 | C1 | N5 | 0.2° | 0.0° |
| C3 | N2 | C1 | H1 | 179.8° | 179.7° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 0.1° | 0.3° |
| C3 | C4 | N5 | H3 | 180.0° | 179.6° |
| C3 | C4 | N5 | C1 | 0.1° | 0.4° |
| C3 | C4 | N5 | C6 | 179.9° | 179.6° |
| N2 | C1 | N5 | C4 | 0.2° | 0.3° |
| N2 | C1 | N5 | H1 | 180.0° | 179.7° |
| N2 | C1 | N5 | C6 | 179.9° | 179.7° |
| C1 | N2 | C3 | H2 | 179.9° | 180.0° |
| C4 | N5 | C1 | C6 | 179.8° | 180.0° |
| C4 | N5 | C6 | C7 | 63.9° | 90.0° |
| C4 | N5 | C1 | H1 | 179.8° | 180.0° |
| N5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | N5 | C6 | H4 | 176.3° | 150.0° |
| C4 | N5 | C6 | H5 | 55.9° | 30.0° |
| C1 | N5 | C6 | C7 | 116.3° | 90.0° |
| C1 | N5 | C4 | H3 | 179.9° | 180.0° |
| C1 | N5 | C6 | H4 | 3.5° | 30.0° |
| C1 | N5 | C6 | H5 | 123.9° | 150.0° |
| N5 | C6 | C7 | H4 | 119.8° | 120.0° |
| N5 | C6 | C7 | H5 | 119.8° | 120.0° |
| N5 | C6 | C7 | C8 | 116.8° | 180.0° |
| C6 | N5 | C1 | H1 | 0.1° | 0.0° |
| C6 | N5 | C4 | H3 | 0.1° | 0.0° |
| N5 | C6 | H4 | H5 | 120.6° | 120.0° |
| N5 | C6 | C7 | H6 | 3.4° | 60.0° |
| N5 | C6 | C7 | H7 | 123.0° | 60.0° |
| C6 | C7 | C8 | H6 | 120.2° | 120.1° |
| C6 | C7 | C8 | H7 | 120.2° | 119.9° |
| C6 | C7 | C8 | C09 | 77.1° | 180.0° |
| C7 | C6 | H4 | H5 | 120.6° | 120.0° |
| C6 | C7 | H6 | H7 | 119.4° | 120.0° |
| C6 | C7 | C8 | H8 | 43.7° | 59.9° |
| C6 | C7 | C8 | H9 | 162.1° | 60.1° |
| C7 | C8 | C09 | H8 | 120.8° | 120.1° |
| C7 | C8 | C09 | H9 | 120.8° | 119.9° |
| C7 | C8 | C09 | C10 | 170.0° | 179.9° |
| C8 | C7 | C6 | H4 | 123.4° | 60.0° |
| C8 | C7 | C6 | H5 | 3.0° | 59.9° |
| C8 | C7 | H6 | H7 | 119.4° | 119.9° |
| C7 | C8 | H8 | H9 | 117.4° | 119.9° |
| C7 | C8 | C09 | H10 | 70.1° | 59.9° |
| C7 | C8 | C09 | H11 | 50.1° | 60.0° |
| C8 | C09 | C10 | H10 | 119.9° | 120.0° |
| C8 | C09 | C10 | H11 | 119.9° | 120.0° |
| C8 | C09 | C10 | C11 | 144.8° | 179.9° |
| C09 | C8 | C7 | H6 | 162.7° | 59.9° |
| C09 | C8 | C7 | H7 | 43.1° | 60.1° |
| C09 | C8 | H8 | H9 | 117.4° | 120.0° |
| C8 | C09 | H10 | H11 | 120.2° | 120.0° |
| C8 | C09 | C10 | H12 | 94.4° | 60.0° |
| C8 | C09 | C10 | H13 | 23.9° | 60.0° |
| C09 | C10 | C11 | H12 | 120.9° | 120.0° |
| C09 | C10 | C11 | H13 | 120.8° | 120.1° |
| C09 | C10 | C11 | N12 | 161.8° | 180.0° |
| C09 | C10 | C11 | O24 | 18.6° | 0.1° |
| C10 | C09 | C8 | H8 | 49.2° | 60.0° |
| C10 | C09 | C8 | H9 | 69.2° | 60.0° |
| C10 | C09 | H10 | H11 | 120.2° | 120.0° |
| C09 | C10 | H12 | H13 | 117.4° | 120.0° |
| C10 | C11 | N12 | O24 | 179.6° | 179.9° |
| C10 | C11 | N12 | C13 | 179.4° | 180.0° |
| C11 | C10 | C09 | H10 | 24.8° | 60.0° |
| C11 | C10 | C09 | H11 | 95.3° | 59.9° |
| C11 | C10 | H12 | H13 | 117.4° | 120.0° |
| C10 | C11 | N12 | H22 | 0.6° | 0.1° |
| C11 | N12 | C13 | H22 | 180.0° | 180.0° |
| C11 | N12 | C13 | C17 | 66.2° | 155.0° |
| C11 | N12 | C13 | C14 | 64.2° | 85.0° |
| N12 | C11 | C10 | H12 | 77.3° | 60.1° |
| N12 | C11 | C10 | H13 | 41.0° | 59.9° |
| C11 | N12 | C13 | H14 | 178.7° | 35.0° |
| O24 | C11 | N12 | C13 | 0.2° | 0.1° |
| O24 | C11 | C10 | H12 | 102.3° | 120.1° |
| O24 | C11 | C10 | H13 | 139.4° | 120.0° |
| O24 | C11 | N12 | H22 | 179.8° | 180.0° |
| N12 | C13 | C17 | C14 | 127.1° | 120.0° |
| N12 | C13 | C17 | H14 | 115.7° | 120.0° |
| N12 | C13 | C14 | H14 | 115.1° | 120.0° |
| N12 | C13 | C17 | C18 | 86.4° | 65.0° |
| N12 | C13 | C14 | O16 | 7.6° | 0.0° |
| N12 | C13 | C14 | O15 | 170.9° | 180.0° |
| N12 | C13 | C17 | H15 | 152.5° | 55.0° |
| N12 | C13 | C17 | H16 | 34.7° | 175.0° |
| C22 | C23 | C18 | H21 | 180.0° | 179.4° |
| C22 | C23 | C18 | C17 | 179.2° | 179.7° |
| C23 | C22 | C21 | H20 | 180.0° | 179.7° |
| C22 | C23 | C18 | C19 | 0.8° | 0.6° |
| C23 | C22 | C21 | C20 | 0.8° | 0.2° |
| C23 | C22 | C21 | H19 | 179.3° | 179.7° |
| C23 | C18 | C17 | C13 | 109.5° | 90.3° |
| C23 | C18 | C17 | C19 | 179.9° | 179.8° |
| C18 | C23 | C22 | C21 | 0.1° | 0.6° |
| C23 | C18 | C19 | C20 | 0.6° | 0.2° |
| C23 | C18 | C17 | H15 | 129.4° | 149.7° |
| C23 | C18 | C17 | H16 | 11.5° | 29.8° |
| C23 | C18 | C19 | H17 | 179.4° | 179.7° |
| C18 | C23 | C22 | H20 | 179.8° | 179.7° |
| C17 | C13 | C14 | H14 | 117.3° | 120.0° |
| C13 | C17 | C18 | H15 | 121.1° | 120.0° |
| C13 | C17 | C18 | H16 | 121.1° | 120.0° |
| C13 | C17 | C18 | C19 | 70.6° | 90.0° |
| C17 | C13 | C14 | O16 | 120.1° | 120.0° |
| C17 | C13 | C14 | O15 | 61.4° | 60.0° |
| C13 | C17 | H15 | H16 | 116.5° | 120.0° |
| C17 | C13 | N12 | H22 | 113.8° | 25.0° |
| C14 | C13 | C17 | C18 | 40.7° | 175.0° |
| C13 | C14 | O16 | O15 | 178.5° | 180.0° |
| C14 | C13 | C17 | H15 | 80.4° | 65.0° |
| C14 | C13 | C17 | H16 | 161.8° | 55.0° |
| C14 | C13 | N12 | H22 | 115.8° | 95.0° |
| C13 | C14 | O15 | H23 | 178.5° | 180.0° |
| C17 | C18 | C19 | C20 | 179.4° | 180.0° |
| C18 | C17 | C13 | H14 | 158.0° | 55.0° |
| C18 | C17 | H15 | H16 | 116.5° | 119.9° |
| C17 | C18 | C19 | H17 | 0.6° | 0.0° |
| C17 | C18 | C23 | H21 | 0.7° | 0.3° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.9° | 0.1° |
| C22 | C21 | C20 | H18 | 179.1° | 180.0° |
| C21 | C22 | C23 | H21 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | H15 | 50.5° | 30.1° |
| C19 | C18 | C17 | H16 | 168.4° | 150.0° |
| C18 | C19 | C20 | H18 | 179.7° | 179.9° |
| C19 | C18 | C23 | H21 | 179.2° | 180.0° |
| O16 | C14 | C13 | H14 | 122.6° | 120.0° |
| O16 | C14 | O15 | H23 | 0.0° | 0.0° |
| O15 | C14 | C13 | H14 | 55.9° | 60.0° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H17 | 179.7° | 179.9° |
| C20 | C21 | C22 | H20 | 179.3° | 179.9° |
| C19 | C20 | C21 | H19 | 179.1° | 180.0° |
| H2 | C3 | C4 | H3 | 0.0° | 0.2° |
| H4 | C6 | C7 | H6 | 116.4° | 60.0° |
| H4 | C6 | C7 | H7 | 3.2° | 180.0° |
| H5 | C6 | C7 | H6 | 123.2° | 180.0° |
| H5 | C6 | C7 | H7 | 117.2° | 60.0° |
| H6 | C7 | C8 | H8 | 76.5° | NaN° |
| H6 | C7 | C8 | H9 | 41.9° | 60.0° |
| H7 | C7 | C8 | H8 | 163.9° | 60.0° |
| H7 | C7 | C8 | H9 | 77.7° | 180.0° |
| H8 | C8 | C09 | H10 | 169.1° | 180.0° |
| H8 | C8 | C09 | H11 | 70.8° | 60.0° |
| H9 | C8 | C09 | H10 | 50.7° | 60.0° |
| H9 | C8 | C09 | H11 | 170.9° | 180.0° |
| H10 | C09 | C10 | H12 | 145.7° | 179.9° |
| H10 | C09 | C10 | H13 | 96.0° | 60.1° |
| H11 | C09 | C10 | H12 | 25.5° | 60.0° |
| H11 | C09 | C10 | H13 | 143.9° | NaN° |
| H14 | C13 | C17 | H15 | 36.9° | 175.0° |
| H14 | C13 | C17 | H16 | 81.0° | 65.0° |
| H14 | C13 | N12 | H22 | 1.3° | 145.0° |
| H17 | C19 | C20 | H18 | 0.3° | 0.1° |
| H18 | C20 | C21 | H19 | 0.9° | 0.1° |
| H19 | C21 | C22 | H20 | 0.7° | 0.0° |
| H20 | C22 | C23 | H21 | 0.1° | 0.3° |
