H83
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.73Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 1.01Å | 1.00Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| N | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C15 | C16 | C11 | 120.8° | 119.8° |
| C15 | C16 | H1 | 119.6° | 120.1° |
| C16 | C15 | H2 | 119.9° | 119.9° |
| C15 | C14 | C13 | 119.7° | 120.3° |
| C14 | C15 | H2 | 119.9° | 120.0° |
| C15 | C14 | H3 | 120.2° | 119.9° |
| C16 | C11 | C8 | 120.9° | 120.1° |
| C16 | C11 | C12 | 118.1° | 119.8° |
| C11 | C16 | H1 | 119.6° | 120.1° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C13 | C14 | H3 | 120.2° | 119.8° |
| C14 | C13 | H4 | 119.9° | 120.0° |
| C8 | C11 | C12 | 120.9° | 120.1° |
| C11 | C8 | C7 | 119.4° | 120.1° |
| C11 | C8 | C9 | 123.1° | 120.2° |
| C11 | C12 | C13 | 120.8° | 119.9° |
| C11 | C12 | H5 | 119.6° | 120.1° |
| C12 | C13 | H4 | 119.9° | 119.9° |
| C13 | C12 | H5 | 119.6° | 120.0° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C7 | C8 | C9 | 117.5° | 119.7° |
| C8 | C7 | H6 | 119.6° | 120.0° |
| C7 | C6 | C5 | 121.2° | 120.2° |
| C6 | C7 | H6 | 119.6° | 120.1° |
| C7 | C6 | H7 | 119.4° | 119.9° |
| C8 | C9 | CL | 120.1° | 120.1° |
| C8 | C9 | C10 | 121.8° | 119.9° |
| C6 | C5 | C10 | 118.3° | 120.2° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C5 | C6 | H7 | 119.4° | 119.9° |
| CL | C9 | C10 | 118.2° | 120.1° |
| C9 | C10 | C5 | 120.4° | 120.1° |
| C9 | C10 | H8 | 119.8° | 120.0° |
| C10 | C5 | C4 | 120.8° | 119.9° |
| C5 | C10 | H8 | 119.8° | 119.9° |
| C5 | C4 | N1 | 112.8° | 109.5° |
| C5 | C4 | H9 | 108.6° | 109.5° |
| C5 | C4 | H10 | 108.6° | 109.5° |
| C4 | N1 | C3 | 112.7° | 111.0° |
| N1 | C4 | H9 | 108.6° | 109.5° |
| N1 | C4 | H10 | 108.6° | 109.4° |
| C4 | N1 | H11 | 108.7° | 111.0° |
| N1 | C3 | C2 | 112.4° | 109.5° |
| C3 | N1 | H11 | 108.6° | 111.0° |
| N1 | C3 | H13 | 108.7° | 109.4° |
| N1 | C3 | H14 | 108.7° | 109.5° |
| C3 | C2 | C1 | 113.0° | 109.4° |
| C2 | C3 | H13 | 108.7° | 109.4° |
| C2 | C3 | H14 | 108.7° | 109.5° |
| C3 | C2 | H15 | 108.6° | 109.4° |
| C3 | C2 | H16 | 108.6° | 109.5° |
| C2 | C1 | C | 113.1° | 109.5° |
| C1 | C2 | H15 | 108.6° | 109.5° |
| C1 | C2 | H16 | 108.6° | 109.5° |
| C2 | C1 | H17 | 108.5° | 109.5° |
| C2 | C1 | H18 | 108.6° | 109.5° |
| C1 | C | N | 113.3° | 109.5° |
| C | C1 | H17 | 108.6° | 109.5° |
| C | C1 | H18 | 108.5° | 109.4° |
| C1 | C | H19 | 108.5° | 109.5° |
| C1 | C | H20 | 108.5° | 109.4° |
| N | C | H19 | 108.5° | 109.5° |
| N | C | H20 | 108.5° | 109.5° |
| C | N | H21 | 109.5° | 111.0° |
| C | N | H22 | 109.5° | 111.0° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
| H21 | N | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C15 | C16 | C11 | H1 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C11 | C8 | 178.7° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.3° |
| C16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | C14 | C13 | H3 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C16 | H1 | 179.9° | 180.0° |
| C15 | C14 | C13 | H4 | 179.8° | 180.0° |
| C16 | C11 | C8 | C12 | 178.9° | 179.7° |
| C16 | C11 | C12 | C13 | 0.3° | 0.6° |
| C16 | C11 | C8 | C7 | 131.7° | 130.5° |
| C16 | C11 | C8 | C9 | 48.9° | 49.7° |
| C11 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C11 | C12 | H5 | 179.7° | 179.7° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C13 | C14 | C15 | H2 | 179.8° | 180.0° |
| C14 | C13 | C12 | H5 | 179.9° | 179.7° |
| C8 | C11 | C12 | C13 | 178.6° | 179.7° |
| C11 | C8 | C7 | C9 | 179.4° | 179.8° |
| C11 | C8 | C7 | C6 | 179.2° | 179.7° |
| C11 | C8 | C9 | CL | 0.8° | 0.0° |
| C11 | C8 | C9 | C10 | 179.2° | 180.0° |
| C8 | C11 | C16 | H1 | 1.3° | 0.0° |
| C8 | C11 | C12 | H5 | 1.4° | 0.0° |
| C11 | C8 | C7 | H6 | 0.7° | 0.2° |
| C11 | C12 | C13 | H5 | 180.0° | 179.8° |
| C12 | C11 | C8 | C7 | 49.3° | 49.7° |
| C12 | C11 | C8 | C9 | 130.1° | 130.0° |
| C12 | C11 | C16 | H1 | 179.8° | 179.7° |
| C11 | C12 | C13 | H4 | 179.9° | 179.7° |
| C12 | C13 | C14 | H3 | 179.8° | 179.8° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C7 | C8 | C9 | CL | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.2° | 0.2° |
| C7 | C6 | C5 | C4 | 179.1° | 179.9° |
| C8 | C9 | CL | C10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.5° |
| C9 | C8 | C7 | H6 | 179.8° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 0.2° | 0.5° |
| C6 | C5 | C10 | C4 | 179.3° | 179.7° |
| C6 | C5 | C4 | N1 | 172.6° | 90.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C10 | H8 | 179.8° | 179.9° |
| C6 | C5 | C4 | H9 | 67.0° | 150.0° |
| C6 | C5 | C4 | H10 | 52.1° | 30.0° |
| CL | C9 | C10 | C5 | 180.0° | 179.5° |
| CL | C9 | C10 | H8 | 0.0° | 0.1° |
| C9 | C10 | C5 | H8 | 180.0° | 179.4° |
| C9 | C10 | C5 | C4 | 179.1° | 179.8° |
| C10 | C5 | C4 | N1 | 8.2° | 90.3° |
| C10 | C5 | C6 | H7 | 179.8° | 179.7° |
| C10 | C5 | C4 | H9 | 112.3° | 29.8° |
| C10 | C5 | C4 | H10 | 128.7° | 149.8° |
| C5 | C4 | N1 | H9 | 120.5° | 120.0° |
| C5 | C4 | N1 | H10 | 120.5° | 120.0° |
| C5 | C4 | N1 | C3 | 159.0° | 180.0° |
| C4 | C5 | C6 | H7 | 0.9° | 0.0° |
| C4 | C5 | C10 | H8 | 0.9° | 0.4° |
| C5 | C4 | H9 | H10 | 118.5° | 120.0° |
| C5 | C4 | N1 | H11 | 38.5° | 56.0° |
| C4 | N1 | C3 | H11 | 120.5° | 124.0° |
| C4 | N1 | C3 | C2 | 135.7° | 180.0° |
| N1 | C4 | H9 | H10 | 118.4° | 120.0° |
| C4 | N1 | C3 | H13 | 15.2° | 60.0° |
| C4 | N1 | C3 | H14 | 103.9° | 60.0° |
| N1 | C3 | C2 | H13 | 120.5° | 119.9° |
| N1 | C3 | C2 | H14 | 120.4° | 120.1° |
| N1 | C3 | C2 | C1 | 169.4° | 180.0° |
| C3 | N1 | C4 | H9 | 80.6° | 60.0° |
| C3 | N1 | C4 | H10 | 38.4° | 60.0° |
| N1 | C3 | H13 | H14 | 118.7° | 120.0° |
| N1 | C3 | C2 | H15 | 48.9° | 60.1° |
| N1 | C3 | C2 | H16 | 70.1° | 60.0° |
| C3 | C2 | C1 | H15 | 120.5° | 119.9° |
| C3 | C2 | C1 | H16 | 120.5° | 120.0° |
| C3 | C2 | C1 | C | 173.7° | 179.9° |
| C2 | C3 | N1 | H11 | 103.8° | 56.1° |
| C2 | C3 | H13 | H14 | 118.6° | 120.0° |
| C3 | C2 | H15 | H16 | 118.4° | 120.1° |
| C3 | C2 | C1 | H17 | 65.7° | 60.1° |
| C3 | C2 | C1 | H18 | 53.2° | 60.0° |
| C2 | C1 | C | H17 | 120.5° | 120.0° |
| C2 | C1 | C | H18 | 120.6° | 120.0° |
| C2 | C1 | C | N | 107.4° | 180.0° |
| C1 | C2 | C3 | H13 | 70.1° | 60.0° |
| C1 | C2 | C3 | H14 | 49.0° | 59.9° |
| C1 | C2 | H15 | H16 | 118.4° | 120.0° |
| C2 | C1 | H17 | H18 | 118.3° | 120.0° |
| C2 | C1 | C | H19 | 13.2° | 60.0° |
| C2 | C1 | C | H20 | 132.0° | 60.0° |
| C1 | C | N | H19 | 120.6° | 120.1° |
| C1 | C | N | H20 | 120.6° | 120.0° |
| C | C1 | C2 | H15 | 53.2° | 60.0° |
| C | C1 | C2 | H16 | 65.8° | 60.0° |
| C | C1 | H17 | H18 | 118.3° | 119.9° |
| C1 | C | H19 | H20 | 118.3° | 119.9° |
| C1 | C | N | H21 | 180.0° | 180.0° |
| C1 | C | N | H22 | 60.0° | 56.0° |
| N | C | C1 | H17 | 132.0° | 60.0° |
| N | C | C1 | H18 | 13.2° | 60.0° |
| N | C | H19 | H20 | 118.3° | 120.0° |
| C | N | H21 | H22 | 120.0° | 124.0° |
| H1 | C16 | C15 | H2 | 0.0° | 0.1° |
| H2 | C15 | C14 | H3 | 0.2° | 0.1° |
| H3 | C14 | C13 | H4 | 0.2° | 0.0° |
| H4 | C13 | C12 | H5 | 0.1° | 0.1° |
| H6 | C7 | C6 | H7 | 0.0° | 0.0° |
| H9 | C4 | N1 | H11 | 159.0° | 176.0° |
| H10 | C4 | N1 | H11 | 82.0° | 64.0° |
| H11 | N1 | C3 | H13 | 135.7° | 176.0° |
| H11 | N1 | C3 | H14 | 16.6° | 64.0° |
| H13 | C3 | C2 | H15 | 169.4° | NaN° |
| H13 | C3 | C2 | H16 | 50.4° | 60.0° |
| H14 | C3 | C2 | H15 | 71.5° | 60.0° |
| H14 | C3 | C2 | H16 | 169.5° | 179.9° |
| H15 | C2 | C1 | H17 | 173.8° | 180.0° |
| H15 | C2 | C1 | H18 | 67.3° | 60.0° |
| H16 | C2 | C1 | H17 | 54.8° | 60.0° |
| H16 | C2 | C1 | H18 | 173.7° | 180.0° |
| H17 | C1 | C | H19 | 107.4° | 180.0° |
| H17 | C1 | C | H20 | 11.5° | 60.0° |
| H18 | C1 | C | H19 | 133.7° | 60.1° |
| H18 | C1 | C | H20 | 107.4° | 180.0° |
| H19 | C | N | H21 | 59.4° | 60.0° |
| H19 | C | N | H22 | 179.4° | 176.1° |
| H20 | C | N | H21 | 59.4° | 60.0° |
| H20 | C | N | H22 | 60.6° | 63.9° |
