JMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C8 | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.4° | 120.1° |
| C14 | C15 | C10 | 120.7° | 119.9° |
| C14 | C15 | H6 | 119.6° | 120.0° |
| C15 | C14 | H7 | 119.8° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.2° |
| C13 | C14 | H7 | 119.8° | 119.9° |
| C14 | C13 | H8 | 120.2° | 119.9° |
| C15 | C10 | C7 | 121.0° | 120.1° |
| C15 | C10 | C11 | 118.1° | 119.7° |
| C10 | C15 | H6 | 119.6° | 120.1° |
| CL | C8 | C7 | 120.2° | 120.0° |
| CL | C8 | C9 | 118.1° | 120.1° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C12 | C13 | H8 | 120.2° | 119.9° |
| C13 | C12 | H9 | 119.8° | 119.9° |
| C7 | C10 | C11 | 120.8° | 120.2° |
| C10 | C7 | C8 | 123.6° | 120.1° |
| C10 | C7 | C6 | 118.9° | 120.1° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| C10 | C11 | H10 | 119.6° | 120.0° |
| C11 | C12 | H9 | 119.9° | 119.9° |
| C12 | C11 | H10 | 119.6° | 120.1° |
| C7 | C8 | C9 | 121.7° | 119.9° |
| C8 | C7 | C6 | 117.5° | 119.8° |
| C8 | C9 | C4 | 120.4° | 120.0° |
| C8 | C9 | H13 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.9° | 119.8° |
| C7 | C6 | H11 | 119.6° | 120.1° |
| C9 | C4 | C5 | 118.4° | 120.3° |
| C9 | C4 | C3 | 120.6° | 119.8° |
| C4 | C9 | H13 | 119.8° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.2° |
| C5 | C6 | H11 | 119.6° | 120.1° |
| C6 | C5 | H12 | 119.4° | 119.8° |
| C5 | C4 | C3 | 121.0° | 119.9° |
| C4 | C5 | H12 | 119.4° | 119.9° |
| C4 | C3 | N | 113.3° | 109.4° |
| C4 | C3 | H14 | 108.5° | 109.5° |
| C4 | C3 | H15 | 108.5° | 109.4° |
| C3 | N | C2 | 112.6° | 109.4° |
| C3 | N | H4 | 108.7° | 109.5° |
| C3 | N | H5 | 108.7° | 109.4° |
| N | C3 | H14 | 108.5° | 109.5° |
| N | C3 | H15 | 108.5° | 109.5° |
| N | C2 | C1 | 112.3° | 109.4° |
| C2 | N | H4 | 108.7° | 109.5° |
| C2 | N | H5 | 108.7° | 109.5° |
| N | C2 | H16 | 108.7° | 109.5° |
| N | C2 | H17 | 108.7° | 109.4° |
| C2 | C1 | C | 112.3° | 109.5° |
| C1 | C2 | H16 | 108.8° | 109.4° |
| C1 | C2 | H17 | 108.8° | 109.5° |
| C2 | C1 | H18 | 108.8° | 109.5° |
| C2 | C1 | H19 | 108.8° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C | C1 | H18 | 108.8° | 109.5° |
| C | C1 | H19 | 108.8° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | N | H5 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H7 | 180.0° | 179.9° |
| C14 | C15 | C10 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C10 | C7 | 179.1° | 179.9° |
| C14 | C15 | C10 | C11 | 0.2° | 0.2° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.0° | 0.1° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | H6 | 179.9° | 179.9° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C15 | C10 | C7 | C11 | 179.3° | 179.8° |
| C15 | C10 | C11 | C12 | 0.2° | 0.5° |
| C15 | C10 | C7 | C8 | 114.2° | 49.8° |
| C15 | C10 | C7 | C6 | 67.4° | 130.3° |
| C10 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C10 | C11 | H10 | 179.8° | 179.7° |
| CL | C8 | C7 | C10 | 2.7° | 0.1° |
| CL | C8 | C7 | C9 | 180.0° | 179.8° |
| CL | C8 | C7 | C6 | 178.9° | 180.0° |
| CL | C8 | C9 | C4 | 179.8° | 179.8° |
| CL | C8 | C9 | H13 | 0.2° | 0.1° |
| C13 | C12 | C11 | C10 | 0.1° | 0.5° |
| C13 | C12 | C11 | H9 | 180.0° | 179.8° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 179.8° | 179.7° |
| C7 | C10 | C11 | C12 | 179.1° | 179.8° |
| C10 | C7 | C8 | C6 | 178.4° | 179.9° |
| C10 | C7 | C8 | C9 | 177.3° | 179.7° |
| C10 | C7 | C6 | C5 | 177.5° | 180.0° |
| C7 | C10 | C15 | H6 | 0.9° | 0.0° |
| C7 | C10 | C11 | H10 | 0.9° | 0.0° |
| C10 | C7 | C6 | H11 | 2.4° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C11 | C10 | C7 | C8 | 66.5° | 130.0° |
| C11 | C10 | C7 | C6 | 111.9° | 49.9° |
| C11 | C10 | C15 | H6 | 179.8° | 179.8° |
| C10 | C11 | C12 | H9 | 179.8° | 179.7° |
| C11 | C12 | C13 | H8 | 180.0° | 179.8° |
| C7 | C8 | C9 | C4 | 0.2° | 0.4° |
| C8 | C7 | C6 | C5 | 0.9° | 0.1° |
| C8 | C7 | C6 | H11 | 179.1° | 180.0° |
| C7 | C8 | C9 | H13 | 179.8° | 179.7° |
| C9 | C8 | C7 | C6 | 1.1° | 0.2° |
| C8 | C9 | C4 | H13 | 180.0° | 179.8° |
| C8 | C9 | C4 | C5 | 0.9° | 0.5° |
| C8 | C9 | C4 | C3 | 177.1° | 180.0° |
| C7 | C6 | C5 | H11 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H12 | 179.8° | 179.9° |
| C9 | C4 | C5 | C6 | 1.1° | 0.3° |
| C9 | C4 | C5 | C3 | 178.0° | 179.5° |
| C9 | C4 | C3 | N | 122.6° | 90.0° |
| C9 | C4 | C5 | H12 | 178.9° | 179.8° |
| C9 | C4 | C3 | H14 | 116.8° | 30.0° |
| C9 | C4 | C3 | H15 | 2.1° | 150.0° |
| C6 | C5 | C4 | H12 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 176.9° | 179.8° |
| C5 | C4 | C3 | N | 59.4° | 90.5° |
| C4 | C5 | C6 | H11 | 179.8° | 179.9° |
| C5 | C4 | C9 | H13 | 179.1° | 179.7° |
| C5 | C4 | C3 | H14 | 61.1° | 149.5° |
| C5 | C4 | C3 | H15 | 180.0° | 29.5° |
| C4 | C3 | N | H14 | 120.6° | 120.0° |
| C4 | C3 | N | H15 | 120.6° | 119.9° |
| C4 | C3 | N | C2 | 158.6° | 179.9° |
| C4 | C3 | N | H4 | 80.9° | 60.0° |
| C4 | C3 | N | H5 | 38.2° | 60.0° |
| C3 | C4 | C5 | H12 | 3.1° | 0.3° |
| C3 | C4 | C9 | H13 | 2.9° | 0.2° |
| C4 | C3 | H14 | H15 | 118.3° | 119.9° |
| C3 | N | C2 | H4 | 120.5° | 120.0° |
| C3 | N | C2 | H5 | 120.4° | 119.9° |
| C3 | N | C2 | C1 | 133.8° | 180.0° |
| C3 | N | H4 | H5 | 118.6° | 120.0° |
| N | C3 | H14 | H15 | 118.2° | 120.1° |
| C3 | N | C2 | H16 | 105.8° | 60.0° |
| C3 | N | C2 | H17 | 13.4° | 60.1° |
| N | C2 | C1 | H16 | 120.4° | 120.0° |
| N | C2 | C1 | H17 | 120.4° | 119.9° |
| N | C2 | C1 | C | 179.1° | 180.0° |
| C2 | N | H4 | H5 | 118.6° | 120.1° |
| C2 | N | C3 | H14 | 38.0° | 60.0° |
| C2 | N | C3 | H15 | 80.8° | 60.0° |
| N | C2 | H16 | H17 | 118.7° | 120.0° |
| N | C2 | C1 | H18 | 60.4° | 60.0° |
| N | C2 | C1 | H19 | 58.7° | 60.0° |
| C2 | C1 | C | H18 | 120.5° | 120.1° |
| C2 | C1 | C | H19 | 120.4° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 59.9° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C1 | C2 | N | H4 | 13.3° | 60.0° |
| C1 | C2 | N | H5 | 105.8° | 60.1° |
| C1 | C2 | H16 | H17 | 118.7° | 120.0° |
| C2 | C1 | H18 | H19 | 118.7° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H16 | 58.7° | 60.0° |
| C | C1 | C2 | H17 | 60.5° | 60.0° |
| C | C1 | H18 | H19 | 118.7° | 119.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H18 | 59.6° | NaN° |
| H1 | C | C1 | H19 | 59.6° | 60.1° |
| H2 | C | C1 | H18 | 179.6° | 59.9° |
| H2 | C | C1 | H19 | 60.4° | 60.0° |
| H3 | C | C1 | H18 | 60.5° | 60.0° |
| H3 | C | C1 | H19 | 179.6° | 180.0° |
| H4 | N | C3 | H14 | 158.5° | 60.0° |
| H4 | N | C3 | H15 | 39.6° | 179.9° |
| H4 | N | C2 | H16 | 133.8° | 179.9° |
| H4 | N | C2 | H17 | 107.1° | 60.0° |
| H5 | N | C3 | H14 | 82.4° | 180.0° |
| H5 | N | C3 | H15 | 158.7° | 59.9° |
| H5 | N | C2 | H16 | 14.7° | 59.9° |
| H5 | N | C2 | H17 | 133.8° | 180.0° |
| H6 | C15 | C14 | H7 | 0.1° | 0.0° |
| H7 | C14 | C13 | H8 | 0.0° | 0.0° |
| H8 | C13 | C12 | H9 | 0.0° | 0.0° |
| H9 | C12 | C11 | H10 | 0.2° | 0.2° |
| H11 | C6 | C5 | H12 | 0.2° | 0.0° |
| H16 | C2 | C1 | H18 | 179.2° | 60.0° |
| H16 | C2 | C1 | H19 | 61.7° | 180.0° |
| H17 | C2 | C1 | H18 | 60.0° | 179.9° |
| H17 | C2 | C1 | H19 | 179.1° | 59.9° |
