1CH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.25Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.48Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.51Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C15 | O17 | sing | 1.34Å | 1.26Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| N13 | C10 | sing | 1.38Å | 1.35Å | |
| N13 | C14 | sing | 1.46Å | 1.46Å | |
| C10 | N9 | doub | 1.30Å | 1.29Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C14 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| N9 | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C12 | sing | 1.53Å | 1.55Å | |
| C8 | C11 | sing | 1.53Å | 1.51Å | |
| C24 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 121.1° | 120.2° |
| C5 | C6 | C1 | 120.8° | 120.4° |
| C6 | C5 | H20 | 119.5° | 119.9° |
| C5 | C6 | H21 | 119.6° | 119.8° |
| C5 | C4 | C3 | 119.8° | 119.6° |
| C5 | C4 | H19 | 120.1° | 120.3° |
| C4 | C5 | H20 | 119.5° | 119.9° |
| C6 | C1 | C2 | 119.6° | 119.8° |
| C1 | C6 | H21 | 119.6° | 119.9° |
| C6 | C1 | H22 | 120.2° | 120.1° |
| C4 | C3 | C2 | 118.8° | 120.0° |
| C4 | C3 | C10 | 123.3° | 121.3° |
| C3 | C4 | H19 | 120.1° | 120.2° |
| O16 | C15 | O17 | 122.3° | 120.0° |
| O16 | C15 | C14 | 116.0° | 119.9° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | C7 | 123.2° | 121.2° |
| C2 | C1 | H22 | 120.2° | 120.1° |
| C2 | C3 | C10 | 117.8° | 118.7° |
| C3 | C2 | C7 | 116.9° | 118.7° |
| C3 | C10 | N13 | 117.5° | 120.2° |
| C3 | C10 | N9 | 119.3° | 119.6° |
| C2 | C7 | C8 | 108.2° | 109.6° |
| C2 | C7 | H17 | 109.8° | 109.4° |
| C2 | C7 | H18 | 109.8° | 109.5° |
| O17 | C15 | C14 | 121.6° | 120.1° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C15 | C14 | N13 | 107.8° | 109.5° |
| C15 | C14 | C18 | 112.8° | 109.4° |
| C15 | C14 | H2 | 108.9° | 109.4° |
| C10 | N13 | C14 | 125.4° | 120.0° |
| N13 | C10 | N9 | 123.2° | 120.2° |
| C10 | N13 | H10 | 117.3° | 120.0° |
| N13 | C14 | C18 | 109.4° | 109.5° |
| N13 | C14 | H2 | 109.4° | 109.5° |
| C14 | N13 | H10 | 117.3° | 120.0° |
| C10 | N9 | C8 | 121.7° | 122.0° |
| C7 | C8 | N9 | 111.6° | 111.2° |
| C7 | C8 | C12 | 106.9° | 109.1° |
| C7 | C8 | C11 | 108.4° | 109.0° |
| C8 | C7 | H17 | 109.8° | 109.4° |
| C8 | C7 | H18 | 109.8° | 109.5° |
| C14 | C18 | C19 | 105.9° | 109.5° |
| C18 | C14 | H2 | 108.5° | 109.4° |
| C14 | C18 | H3 | 110.3° | 109.5° |
| C14 | C18 | H4 | 110.3° | 109.5° |
| C18 | C19 | C24 | 120.7° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H3 | 110.3° | 109.5° |
| C19 | C18 | H4 | 110.4° | 109.5° |
| N9 | C8 | C12 | 110.3° | 109.2° |
| N9 | C8 | C11 | 111.0° | 109.1° |
| C12 | C8 | C11 | 108.5° | 109.2° |
| C8 | C12 | H11 | 109.5° | 109.4° |
| C8 | C12 | H12 | 109.5° | 109.5° |
| C8 | C12 | H13 | 109.5° | 109.5° |
| C8 | C11 | H14 | 109.5° | 109.5° |
| C8 | C11 | H15 | 109.5° | 109.4° |
| C8 | C11 | H16 | 109.5° | 109.4° |
| C19 | C24 | C23 | 120.3° | 120.0° |
| C24 | C19 | C20 | 119.3° | 120.0° |
| C19 | C24 | H5 | 119.9° | 120.0° |
| C24 | C23 | C22 | 119.7° | 120.0° |
| C23 | C24 | H5 | 119.8° | 119.9° |
| C24 | C23 | H6 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C19 | C20 | H9 | 119.6° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | H6 | 120.2° | 120.0° |
| C23 | C22 | H7 | 120.0° | 120.1° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | H8 | 120.0° | 120.0° |
| C21 | C20 | H9 | 119.6° | 120.0° |
| C21 | C22 | H7 | 120.0° | 119.9° |
| C22 | C21 | H8 | 120.1° | 120.0° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H11 | C12 | H13 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H20 | 180.0° | 179.9° |
| C5 | C6 | C1 | H21 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | H19 | 180.0° | 180.0° |
| C5 | C6 | C1 | H22 | 179.8° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C3 | H19 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C10 | 178.7° | 179.5° |
| C4 | C5 | C6 | H21 | 179.9° | 180.0° |
| C6 | C1 | C2 | H22 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 0.2° | 0.4° |
| C6 | C1 | C2 | C7 | 178.9° | 179.8° |
| C1 | C6 | C5 | H20 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.2° |
| C4 | C3 | C2 | C10 | 178.9° | 179.6° |
| C4 | C3 | C2 | C7 | 179.1° | 180.0° |
| C4 | C3 | C10 | N13 | 17.0° | 18.8° |
| C4 | C3 | C10 | N9 | 162.4° | 161.4° |
| C3 | C4 | C5 | H20 | 180.0° | 179.8° |
| O16 | C15 | O17 | C14 | 175.0° | 180.0° |
| O16 | C15 | C14 | N13 | 7.6° | 0.0° |
| O16 | C15 | C14 | C18 | 113.3° | 120.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.0° |
| O16 | C15 | C14 | H2 | 126.2° | 120.1° |
| C1 | C2 | C3 | C7 | 179.2° | 179.8° |
| C1 | C2 | C3 | C10 | 178.9° | 179.8° |
| C1 | C2 | C7 | C8 | 145.9° | 146.4° |
| C1 | C2 | C7 | H17 | 94.3° | 26.4° |
| C1 | C2 | C7 | H18 | 26.1° | 93.6° |
| C2 | C1 | C6 | H21 | 179.8° | 179.8° |
| C2 | C3 | C10 | N13 | 161.8° | 161.6° |
| C2 | C3 | C10 | N9 | 18.8° | 18.2° |
| C3 | C2 | C7 | C8 | 35.0° | 33.8° |
| C3 | C2 | C7 | H17 | 84.8° | 153.8° |
| C3 | C2 | C7 | H18 | 154.8° | 86.2° |
| C2 | C3 | C4 | H19 | 179.9° | 180.0° |
| C3 | C2 | C1 | H22 | 179.8° | 180.0° |
| C10 | C3 | C2 | C7 | 0.3° | 0.4° |
| C3 | C10 | N13 | N9 | 179.4° | 179.8° |
| C3 | C10 | N13 | C14 | 177.7° | 179.7° |
| C3 | C10 | N9 | C8 | 3.7° | 1.5° |
| C3 | C10 | N13 | H10 | 2.3° | 0.1° |
| C10 | C3 | C4 | H19 | 1.3° | 0.4° |
| C2 | C7 | C8 | H17 | 119.8° | 120.0° |
| C2 | C7 | C8 | H18 | 119.8° | 120.0° |
| C2 | C7 | C8 | N9 | 55.6° | 50.3° |
| C2 | C7 | C8 | C12 | 65.0° | 70.2° |
| C2 | C7 | C8 | C11 | 178.2° | 170.6° |
| C2 | C7 | H17 | H18 | 120.6° | 120.0° |
| C7 | C2 | C1 | H22 | 1.1° | 0.2° |
| O17 | C15 | C14 | N13 | 177.1° | 180.0° |
| O17 | C15 | C14 | C18 | 62.0° | 60.0° |
| O17 | C15 | C14 | H2 | 58.5° | 59.9° |
| C15 | C14 | N13 | C10 | 128.8° | 84.9° |
| C15 | C14 | N13 | C18 | 123.0° | 120.0° |
| C15 | C14 | N13 | H2 | 118.3° | 120.0° |
| C15 | C14 | C18 | H2 | 120.8° | 119.9° |
| C15 | C14 | C18 | C19 | 167.1° | 175.0° |
| C14 | C15 | O17 | H1 | 175.0° | 180.0° |
| C15 | C14 | C18 | H3 | 73.4° | 65.1° |
| C15 | C14 | C18 | H4 | 47.7° | 54.9° |
| C15 | C14 | N13 | H10 | 51.2° | 94.9° |
| C10 | N13 | C14 | H10 | 180.0° | 179.9° |
| C10 | N13 | C14 | C18 | 108.1° | 155.1° |
| N13 | C10 | N9 | C8 | 175.6° | 178.7° |
| C10 | N13 | C14 | H2 | 10.5° | 35.1° |
| C14 | N13 | C10 | N9 | 1.7° | 0.1° |
| N13 | C14 | C18 | H2 | 119.3° | 120.0° |
| N13 | C14 | C18 | C19 | 72.9° | 65.0° |
| N13 | C14 | C18 | H3 | 46.5° | 55.0° |
| N13 | C14 | C18 | H4 | 167.7° | 175.0° |
| C10 | N9 | C8 | C7 | 42.4° | 36.5° |
| C10 | N9 | C8 | C12 | 76.2° | 83.9° |
| C10 | N9 | C8 | C11 | 163.5° | 156.8° |
| N9 | C10 | N13 | H10 | 178.4° | 180.0° |
| C7 | C8 | N9 | C12 | 118.6° | 120.5° |
| C7 | C8 | N9 | C11 | 121.1° | 120.3° |
| C7 | C8 | C12 | C11 | 116.7° | 119.1° |
| C7 | C8 | C12 | H11 | 180.0° | 178.3° |
| C7 | C8 | C12 | H12 | 60.0° | 58.3° |
| C7 | C8 | C12 | H13 | 60.0° | 61.8° |
| C7 | C8 | C11 | H14 | 180.0° | 61.7° |
| C7 | C8 | C11 | H15 | 60.0° | 58.4° |
| C7 | C8 | C11 | H16 | 60.0° | 178.3° |
| C8 | C7 | H17 | H18 | 120.6° | 120.0° |
| C14 | C18 | C19 | H3 | 119.4° | 120.0° |
| C14 | C18 | C19 | H4 | 119.4° | 120.0° |
| C14 | C18 | C19 | C24 | 106.4° | 89.7° |
| C14 | C18 | C19 | C20 | 72.2° | 90.0° |
| C14 | C18 | H3 | H4 | 121.6° | 120.0° |
| C18 | C14 | N13 | H10 | 71.8° | 25.1° |
| C18 | C19 | C24 | C20 | 178.6° | 179.7° |
| C18 | C19 | C24 | C23 | 178.0° | 180.0° |
| C18 | C19 | C20 | C21 | 178.7° | 179.8° |
| C19 | C18 | C14 | H2 | 46.4° | 55.1° |
| C19 | C18 | H3 | H4 | 121.6° | 120.0° |
| C18 | C19 | C24 | H5 | 2.0° | 0.0° |
| C18 | C19 | C20 | H9 | 1.3° | 0.0° |
| N9 | C8 | C12 | C11 | 121.8° | 119.2° |
| N9 | C8 | C12 | H11 | 58.5° | 60.0° |
| N9 | C8 | C12 | H12 | 178.5° | 180.0° |
| N9 | C8 | C12 | H13 | 61.5° | 59.9° |
| N9 | C8 | C11 | H14 | 57.1° | 59.9° |
| N9 | C8 | C11 | H15 | 63.0° | 180.0° |
| N9 | C8 | C11 | H16 | 177.0° | 60.1° |
| N9 | C8 | C7 | H17 | 64.2° | 170.3° |
| N9 | C8 | C7 | H18 | 175.4° | 69.8° |
| C8 | C12 | H11 | H12 | 120.0° | 120.0° |
| C8 | C12 | H11 | H13 | 120.0° | 120.0° |
| C8 | C12 | H12 | H13 | 120.0° | 120.1° |
| C12 | C8 | C11 | H14 | 64.3° | 179.2° |
| C12 | C8 | C11 | H15 | 175.7° | 60.8° |
| C12 | C8 | C11 | H16 | 55.7° | 59.2° |
| C12 | C8 | C7 | H17 | 175.2° | 49.8° |
| C12 | C8 | C7 | H18 | 54.8° | 169.8° |
| C11 | C8 | C12 | H11 | 63.3° | 59.2° |
| C11 | C8 | C12 | H12 | 56.7° | 60.8° |
| C11 | C8 | C12 | H13 | 176.7° | 179.1° |
| C8 | C11 | H14 | H15 | 120.0° | 120.0° |
| C8 | C11 | H14 | H16 | 120.0° | 120.0° |
| C8 | C11 | H15 | H16 | 120.0° | 119.9° |
| C11 | C8 | C7 | H17 | 58.5° | 69.4° |
| C11 | C8 | C7 | H18 | 62.0° | 50.6° |
| C19 | C24 | C23 | H5 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 1.5° | NaN° |
| C24 | C19 | C20 | C21 | 0.1° | 0.5° |
| C24 | C19 | C18 | H3 | 13.1° | 150.3° |
| C24 | C19 | C18 | H4 | 134.2° | 30.3° |
| C19 | C24 | C23 | H6 | 178.5° | 179.9° |
| C24 | C19 | C20 | H9 | 179.9° | 179.7° |
| C23 | C24 | C19 | C20 | 0.6° | 0.3° |
| C24 | C23 | C22 | H6 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 1.6° | 0.0° |
| C24 | C23 | C22 | H7 | 178.4° | 179.9° |
| C19 | C20 | C21 | H9 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C20 | C19 | C18 | H3 | 168.3° | 30.0° |
| C20 | C19 | C18 | H4 | 47.2° | 150.0° |
| C20 | C19 | C24 | H5 | 179.4° | 179.8° |
| C19 | C20 | C21 | H8 | 179.9° | 179.7° |
| C23 | C22 | C21 | C20 | 0.9° | 0.2° |
| C23 | C22 | C21 | H7 | 180.0° | 180.0° |
| C22 | C23 | C24 | H5 | 178.5° | 180.0° |
| C23 | C22 | C21 | H8 | 179.1° | 180.0° |
| C20 | C21 | C22 | H8 | 180.0° | 179.8° |
| C20 | C21 | C22 | H7 | 179.1° | 179.8° |
| C21 | C22 | C23 | H6 | 178.4° | 180.0° |
| C22 | C21 | C20 | H9 | 180.0° | 179.8° |
| H2 | C14 | C18 | H3 | 165.8° | 175.0° |
| H2 | C14 | C18 | H4 | 73.1° | 65.0° |
| H2 | C14 | N13 | H10 | 169.5° | 145.1° |
| H5 | C24 | C23 | H6 | 1.5° | 0.0° |
| H6 | C23 | C22 | H7 | 1.6° | 0.0° |
| H7 | C22 | C21 | H8 | 0.9° | 0.0° |
| H8 | C21 | C20 | H9 | 0.1° | 0.1° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
| H19 | C4 | C5 | H20 | 0.0° | 0.2° |
| H20 | C5 | C6 | H21 | 0.1° | 0.1° |
| H21 | C6 | C1 | H22 | 0.3° | 0.1° |
