H3G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C10 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.34Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C5 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.3° | 120.2° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | H11 | 119.9° | 119.9° |
| C13 | C14 | H22 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.2° | 119.8° |
| C12 | C13 | H11 | 119.9° | 119.9° |
| C13 | C12 | H21 | 119.9° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.2° |
| C14 | C15 | H12 | 119.9° | 119.9° |
| C15 | C14 | H22 | 120.0° | 119.9° |
| C12 | C11 | C16 | 119.1° | 119.8° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C11 | C12 | H21 | 119.9° | 120.1° |
| C15 | C16 | C11 | 120.2° | 119.8° |
| C16 | C15 | H12 | 119.9° | 119.9° |
| C15 | C16 | H23 | 119.9° | 120.1° |
| C1 | C2 | C4 | 108.0° | 109.5° |
| C1 | C2 | C5 | 110.5° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.4° |
| C16 | C11 | C10 | 120.0° | 120.1° |
| C11 | C16 | H23 | 119.9° | 120.1° |
| C11 | C10 | O1 | 118.1° | 120.0° |
| C11 | C10 | N1 | 120.5° | 120.0° |
| C7 | C6 | C5 | 112.3° | 109.3° |
| C6 | C7 | N1 | 110.6° | 108.7° |
| C7 | C6 | H5 | 108.7° | 109.5° |
| C7 | C6 | H6 | 108.8° | 109.5° |
| C6 | C7 | H7 | 109.2° | 109.6° |
| C6 | C7 | H8 | 109.2° | 109.6° |
| C6 | C5 | C2 | 114.0° | 109.5° |
| C6 | C5 | C9 | 107.9° | 109.5° |
| C6 | C5 | H4 | 107.0° | 109.5° |
| C5 | C6 | H5 | 108.8° | 109.5° |
| C5 | C6 | H6 | 108.7° | 109.5° |
| O1 | C10 | N1 | 121.5° | 120.0° |
| C10 | N1 | C7 | 126.1° | 120.6° |
| C10 | N1 | C8 | 120.5° | 120.6° |
| C4 | C2 | C5 | 111.5° | 109.5° |
| C4 | C2 | C3 | 107.9° | 109.4° |
| C2 | C4 | H1 | 109.5° | 109.4° |
| C2 | C4 | H2 | 109.4° | 109.5° |
| C2 | C4 | H3 | 109.4° | 109.5° |
| C5 | C2 | C3 | 110.8° | 109.5° |
| C2 | C5 | C9 | 113.8° | 109.5° |
| C2 | C5 | H4 | 106.6° | 109.5° |
| C2 | C3 | H16 | 109.5° | 109.4° |
| C2 | C3 | H17 | 109.5° | 109.5° |
| C2 | C3 | H18 | 109.4° | 109.5° |
| C7 | N1 | C8 | 113.4° | 118.8° |
| N1 | C7 | H7 | 109.2° | 109.6° |
| N1 | C7 | H8 | 109.2° | 109.6° |
| N1 | C8 | C9 | 111.1° | 108.7° |
| N1 | C8 | H9 | 109.1° | 109.6° |
| N1 | C8 | H10 | 109.1° | 109.6° |
| C5 | C9 | C8 | 112.3° | 109.4° |
| C9 | C5 | H4 | 107.0° | 109.4° |
| C5 | C9 | H19 | 108.7° | 109.5° |
| C5 | C9 | H20 | 108.8° | 109.5° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C9 | C8 | H10 | 109.1° | 109.7° |
| C8 | C9 | H19 | 108.8° | 109.5° |
| C8 | C9 | H20 | 108.8° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.7° |
| H9 | C8 | H10 | 109.4° | 109.6° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.4° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H16 | C3 | H17 | 109.4° | 109.5° |
| H16 | C3 | H18 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| C13 | C14 | C15 | H22 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H12 | 179.8° | 180.0° |
| C14 | C13 | C12 | H21 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.0° |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 3.0° | 0.0° |
| C13 | C12 | C11 | C10 | 178.0° | 180.0° |
| C12 | C13 | C14 | H22 | 179.3° | 179.9° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 2.0° | 0.1° |
| C15 | C14 | C13 | H11 | 179.3° | 179.7° |
| C14 | C15 | C16 | H23 | 178.0° | 180.0° |
| C12 | C11 | C16 | C15 | 3.5° | 0.1° |
| C12 | C11 | C16 | C10 | 175.1° | 180.0° |
| C12 | C11 | C10 | O1 | 113.1° | 129.3° |
| C12 | C11 | C10 | N1 | 65.3° | 50.7° |
| C11 | C12 | C13 | H11 | 179.1° | 179.7° |
| C12 | C11 | C16 | H23 | 176.5° | 180.0° |
| C15 | C16 | C11 | H23 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 178.6° | 179.9° |
| C16 | C15 | C14 | H22 | 179.8° | 180.0° |
| C1 | C2 | C5 | C6 | 69.3° | 60.0° |
| C1 | C2 | C4 | C5 | 121.5° | 120.1° |
| C1 | C2 | C4 | C3 | 116.6° | 119.9° |
| C1 | C2 | C5 | C3 | 119.8° | 120.0° |
| C1 | C2 | C5 | C9 | 55.1° | 60.0° |
| C1 | C2 | C4 | H1 | 180.0° | 60.0° |
| C1 | C2 | C4 | H2 | 60.0° | 180.0° |
| C1 | C2 | C4 | H3 | 60.0° | 59.9° |
| C1 | C2 | C5 | H4 | 172.8° | 180.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 119.9° |
| C1 | C2 | C3 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | H17 | 60.0° | 60.0° |
| C1 | C2 | C3 | H18 | 60.0° | 60.0° |
| C16 | C11 | C10 | O1 | 61.9° | 50.7° |
| C16 | C11 | C10 | N1 | 119.7° | 129.4° |
| C11 | C16 | C15 | H12 | 178.0° | 180.0° |
| C16 | C11 | C12 | H21 | 177.0° | 180.0° |
| C11 | C10 | O1 | N1 | 178.4° | 180.0° |
| C11 | C10 | N1 | C7 | 0.3° | 3.5° |
| C11 | C10 | N1 | C8 | 180.0° | 176.2° |
| C10 | C11 | C12 | H21 | 2.0° | 0.0° |
| C10 | C11 | C16 | H23 | 1.4° | 0.0° |
| C7 | C6 | C5 | H5 | 120.4° | 120.0° |
| C7 | C6 | C5 | H6 | 120.4° | 119.9° |
| C6 | C7 | N1 | C10 | 123.9° | 126.1° |
| C7 | C6 | C5 | C2 | 177.5° | 178.6° |
| C6 | C7 | N1 | H7 | 120.1° | 119.8° |
| C6 | C7 | N1 | H8 | 120.2° | 119.7° |
| C6 | C7 | N1 | C8 | 55.8° | 53.7° |
| C7 | C6 | C5 | C9 | 55.1° | 61.4° |
| C7 | C6 | C5 | H4 | 59.8° | 58.6° |
| C7 | C6 | H5 | H6 | 118.7° | 120.0° |
| C6 | C7 | H7 | H8 | 119.5° | 120.3° |
| C6 | C5 | C2 | C4 | 50.8° | 179.9° |
| C6 | C5 | C2 | C9 | 124.4° | 120.0° |
| C6 | C5 | C2 | H4 | 117.9° | 120.0° |
| C6 | C5 | C2 | C3 | 170.9° | 60.0° |
| C5 | C6 | C7 | N1 | 56.3° | 54.7° |
| C6 | C5 | C9 | H4 | 114.9° | 120.0° |
| C6 | C5 | C9 | C8 | 54.4° | 61.4° |
| C5 | C6 | H5 | H6 | 118.7° | 120.1° |
| C5 | C6 | C7 | H7 | 176.4° | 65.1° |
| C5 | C6 | C7 | H8 | 63.9° | 174.4° |
| C6 | C5 | C9 | H19 | 174.8° | 178.6° |
| C6 | C5 | C9 | H20 | 66.1° | 58.6° |
| O1 | C10 | N1 | C7 | 178.1° | 176.5° |
| O1 | C10 | N1 | C8 | 1.6° | 3.8° |
| C10 | N1 | C7 | C8 | 179.8° | 179.8° |
| C10 | N1 | C8 | C9 | 124.4° | 126.1° |
| C10 | N1 | C7 | H7 | 3.8° | 114.1° |
| C10 | N1 | C7 | H8 | 115.9° | 6.4° |
| C10 | N1 | C8 | H9 | 4.2° | 6.4° |
| C10 | N1 | C8 | H10 | 115.3° | 114.0° |
| C4 | C2 | C5 | C3 | 120.1° | 120.0° |
| C4 | C2 | C5 | C9 | 175.1° | 60.0° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 119.9° |
| C2 | C4 | H2 | H3 | 119.9° | 120.1° |
| C4 | C2 | C5 | H4 | 67.1° | 59.9° |
| C4 | C2 | C1 | H13 | 180.0° | 59.9° |
| C4 | C2 | C1 | H14 | 60.0° | 180.0° |
| C4 | C2 | C1 | H15 | 60.0° | 60.1° |
| C4 | C2 | C3 | H16 | 63.4° | 60.0° |
| C4 | C2 | C3 | H17 | 56.6° | 180.0° |
| C4 | C2 | C3 | H18 | 176.5° | 60.0° |
| C2 | C5 | C9 | H4 | 117.5° | 120.0° |
| C2 | C5 | C9 | C8 | 178.0° | 178.6° |
| C5 | C2 | C4 | H1 | 58.4° | 60.1° |
| C5 | C2 | C4 | H2 | 61.6° | 59.9° |
| C5 | C2 | C4 | H3 | 178.5° | 180.0° |
| C2 | C5 | C6 | H5 | 57.0° | 61.4° |
| C2 | C5 | C6 | H6 | 62.1° | 58.7° |
| C5 | C2 | C1 | H13 | 57.8° | 180.0° |
| C5 | C2 | C1 | H14 | 177.8° | 59.9° |
| C5 | C2 | C1 | H15 | 62.1° | 60.0° |
| C5 | C2 | C3 | H16 | 58.8° | 60.0° |
| C5 | C2 | C3 | H17 | 178.8° | 60.0° |
| C5 | C2 | C3 | H18 | 61.2° | 180.0° |
| C2 | C5 | C9 | H19 | 57.6° | 58.6° |
| C2 | C5 | C9 | H20 | 61.5° | 61.4° |
| C3 | C2 | C5 | C9 | 64.7° | 180.0° |
| C3 | C2 | C4 | H1 | 63.4° | 180.0° |
| C3 | C2 | C4 | H2 | 176.6° | 60.1° |
| C3 | C2 | C4 | H3 | 56.6° | 60.1° |
| C3 | C2 | C5 | H4 | 53.0° | 60.0° |
| C3 | C2 | C1 | H13 | 63.6° | 60.0° |
| C3 | C2 | C1 | H14 | 56.5° | 60.1° |
| C3 | C2 | C1 | H15 | 176.5° | 180.0° |
| C2 | C3 | H16 | H17 | 120.0° | 120.0° |
| C2 | C3 | H16 | H18 | 120.0° | 120.0° |
| C2 | C3 | H17 | H18 | 120.0° | 120.0° |
| C7 | N1 | C8 | C9 | 55.4° | 53.6° |
| N1 | C7 | C6 | H5 | 176.7° | 65.3° |
| N1 | C7 | C6 | H6 | 64.1° | 174.6° |
| N1 | C7 | H7 | H8 | 119.5° | 120.4° |
| C7 | N1 | C8 | H9 | 175.6° | 173.4° |
| C7 | N1 | C8 | H10 | 64.9° | 66.2° |
| N1 | C8 | C9 | C5 | 55.1° | 54.6° |
| N1 | C8 | C9 | H9 | 120.3° | 119.8° |
| N1 | C8 | C9 | H10 | 120.2° | 119.8° |
| C8 | N1 | C7 | H7 | 176.0° | 66.1° |
| C8 | N1 | C7 | H8 | 64.3° | 173.4° |
| N1 | C8 | H9 | H10 | 119.3° | 120.4° |
| N1 | C8 | C9 | H19 | 175.5° | 174.6° |
| N1 | C8 | C9 | H20 | 65.4° | 65.3° |
| C5 | C9 | C8 | H19 | 120.4° | 120.0° |
| C5 | C9 | C8 | H20 | 120.5° | 119.9° |
| C9 | C5 | C6 | H5 | 175.5° | 58.6° |
| C9 | C5 | C6 | H6 | 65.3° | 178.7° |
| C5 | C9 | C8 | H9 | 175.3° | 174.4° |
| C5 | C9 | C8 | H10 | 65.2° | 65.2° |
| C5 | C9 | H19 | H20 | 118.7° | 120.0° |
| C8 | C9 | C5 | H4 | 60.5° | 58.6° |
| C9 | C8 | H9 | H10 | 119.3° | 120.4° |
| C8 | C9 | H19 | H20 | 118.7° | 120.1° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 60.6° | 178.6° |
| H4 | C5 | C6 | H6 | 179.8° | 61.3° |
| H4 | C5 | C9 | H19 | 59.9° | 61.4° |
| H4 | C5 | C9 | H20 | 179.0° | 178.6° |
| H5 | C6 | C7 | H7 | 63.1° | 174.9° |
| H5 | C6 | C7 | H8 | 56.5° | 54.4° |
| H6 | C6 | C7 | H7 | 56.0° | 54.8° |
| H6 | C6 | C7 | H8 | 175.7° | 65.7° |
| H9 | C8 | C9 | H19 | 64.2° | 65.6° |
| H9 | C8 | C9 | H20 | 54.9° | 54.5° |
| H10 | C8 | C9 | H19 | 55.3° | 54.7° |
| H10 | C8 | C9 | H20 | 174.4° | 174.8° |
| H11 | C13 | C12 | H21 | 0.9° | 0.3° |
| H11 | C13 | C14 | H22 | 0.7° | 0.3° |
| H12 | C15 | C14 | H22 | 0.2° | 0.1° |
| H12 | C15 | C16 | H23 | 2.0° | 0.1° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H16 | C3 | H17 | H18 | 120.0° | 120.0° |
