MMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.31Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.52Å | Aromatic |
| N11 | C7 | doub | 1.30Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.54Å | |
| C9 | S8 | sing | 1.76Å | 1.74Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.49Å | |
| C7 | C2 | sing | 1.48Å | 1.49Å | |
| C7 | S8 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| N13 | H6 | sing | 1.01Å | 1.00Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C10 | N11 | 121.2° | 122.1° |
| C15 | C10 | C9 | 126.1° | 122.1° |
| C10 | C15 | H1 | 109.5° | 109.5° |
| C10 | C15 | H2 | 109.5° | 109.4° |
| C10 | C15 | H3 | 109.5° | 109.5° |
| N11 | C10 | C9 | 112.6° | 115.9° |
| C10 | N11 | C7 | 114.7° | 117.1° |
| C10 | C9 | C12 | 137.5° | 125.9° |
| C10 | C9 | S8 | 106.6° | 108.2° |
| N11 | C7 | C2 | 131.0° | 125.5° |
| N11 | C7 | S8 | 111.4° | 109.0° |
| C12 | C9 | S8 | 115.9° | 125.9° |
| C9 | C12 | N13 | 118.7° | 109.4° |
| C9 | C12 | H4 | 107.1° | 109.5° |
| C9 | C12 | H5 | 107.1° | 109.5° |
| C9 | S8 | C7 | 94.6° | 89.8° |
| C12 | N13 | C14 | 123.9° | 111.0° |
| N13 | C12 | H4 | 107.1° | 109.5° |
| N13 | C12 | H5 | 107.1° | 109.5° |
| C12 | N13 | H6 | 105.8° | 111.0° |
| C2 | C7 | S8 | 117.5° | 125.5° |
| C7 | C2 | C3 | 116.3° | 120.1° |
| C7 | C2 | C1 | 123.2° | 120.1° |
| C4 | C3 | C2 | 120.9° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C4 | C3 | H11 | 119.5° | 120.0° |
| C3 | C4 | H12 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.5° | 119.7° |
| C2 | C3 | H11 | 119.6° | 120.1° |
| C4 | C5 | C6 | 119.6° | 120.3° |
| C5 | C4 | H12 | 120.1° | 119.9° |
| C4 | C5 | H13 | 120.2° | 119.8° |
| C2 | C1 | C6 | 117.8° | 119.9° |
| C2 | C1 | H15 | 121.1° | 120.1° |
| C14 | N13 | H6 | 105.7° | 111.0° |
| N13 | C14 | H8 | 109.5° | 109.5° |
| N13 | C14 | H9 | 109.5° | 109.5° |
| N13 | C14 | H10 | 109.5° | 109.4° |
| C5 | C6 | C1 | 121.3° | 120.1° |
| C6 | C5 | H13 | 120.2° | 119.9° |
| C5 | C6 | H14 | 119.4° | 119.9° |
| C1 | C6 | H14 | 119.3° | 120.0° |
| C6 | C1 | H15 | 121.1° | 120.1° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H8 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C10 | N11 | C9 | 176.7° | 179.7° |
| C15 | C10 | N11 | C7 | 178.0° | 179.8° |
| C15 | C10 | C9 | C12 | 3.4° | 0.1° |
| C15 | C10 | C9 | S8 | 179.0° | 180.0° |
| C10 | C15 | H1 | H2 | 120.0° | 119.9° |
| C10 | C15 | H1 | H3 | 120.0° | 120.0° |
| C10 | C15 | H2 | H3 | 120.0° | 120.0° |
| N11 | C10 | C9 | C12 | 179.9° | 179.8° |
| N11 | C10 | C9 | S8 | 2.4° | 0.3° |
| C10 | N11 | C7 | C2 | 176.9° | 180.0° |
| C10 | N11 | C7 | S8 | 0.6° | 0.5° |
| N11 | C10 | C15 | H1 | 0.0° | 90.0° |
| N11 | C10 | C15 | H2 | 120.0° | 150.1° |
| N11 | C10 | C15 | H3 | 120.0° | 30.1° |
| C9 | C10 | N11 | C7 | 1.3° | 0.5° |
| C10 | C9 | C12 | S8 | 177.5° | 179.9° |
| C10 | C9 | C12 | N13 | 103.8° | 90.0° |
| C10 | C9 | S8 | C7 | 2.3° | 0.0° |
| C9 | C10 | C15 | H1 | 176.3° | 89.6° |
| C9 | C10 | C15 | H2 | 56.2° | 30.3° |
| C9 | C10 | C15 | H3 | 63.7° | 150.3° |
| C10 | C9 | C12 | H4 | 134.9° | 149.9° |
| C10 | C9 | C12 | H5 | 17.5° | 30.0° |
| N11 | C7 | S8 | C9 | 1.8° | 0.2° |
| N11 | C7 | C2 | S8 | 176.1° | 179.5° |
| N11 | C7 | C2 | C3 | 17.1° | 179.7° |
| N11 | C7 | C2 | C1 | 162.1° | 0.0° |
| C9 | C12 | N13 | H4 | 121.3° | 120.0° |
| C9 | C12 | N13 | H5 | 121.3° | 120.0° |
| C12 | C9 | S8 | C7 | 179.4° | 180.0° |
| C9 | C12 | N13 | C14 | 77.3° | 180.0° |
| C9 | C12 | H4 | H5 | 115.8° | 120.0° |
| C9 | C12 | N13 | H6 | 160.8° | 56.0° |
| S8 | C9 | C12 | N13 | 78.7° | 90.0° |
| C9 | S8 | C7 | C2 | 178.6° | 179.8° |
| S8 | C9 | C12 | H4 | 42.6° | 30.0° |
| S8 | C9 | C12 | H5 | 159.9° | 150.0° |
| C12 | N13 | C14 | H6 | 122.0° | 123.9° |
| N13 | C12 | H4 | H5 | 115.8° | 120.0° |
| C12 | N13 | C14 | H8 | 180.0° | 60.0° |
| C12 | N13 | C14 | H9 | 60.0° | 60.0° |
| C12 | N13 | C14 | H10 | 60.0° | 180.0° |
| C7 | C2 | C3 | C4 | 177.8° | 180.0° |
| C7 | C2 | C3 | C1 | 179.2° | 179.8° |
| C7 | C2 | C1 | C6 | 176.9° | 179.6° |
| C7 | C2 | C3 | H11 | 2.2° | 0.0° |
| C7 | C2 | C1 | H15 | 3.0° | 0.0° |
| S8 | C7 | C2 | C3 | 166.8° | 0.3° |
| S8 | C7 | C2 | C1 | 14.0° | 179.5° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.3° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H13 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 2.2° | 0.6° |
| C2 | C3 | C4 | H12 | 179.7° | 180.0° |
| C3 | C2 | C1 | H15 | 177.8° | 179.8° |
| C4 | C5 | C6 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.0° | 0.3° |
| C5 | C4 | C3 | H11 | 179.7° | 179.9° |
| C4 | C5 | C6 | H14 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 2.0° | 0.6° |
| C2 | C1 | C6 | H15 | 180.0° | 179.7° |
| C1 | C2 | C3 | H11 | 178.7° | 179.8° |
| C2 | C1 | C6 | H14 | 178.0° | 179.7° |
| C14 | N13 | C12 | H4 | 44.0° | 60.0° |
| C14 | N13 | C12 | H5 | 161.4° | 60.0° |
| N13 | C14 | H8 | H9 | 120.0° | 120.1° |
| N13 | C14 | H8 | H10 | 120.0° | 120.0° |
| N13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C5 | C6 | C1 | H14 | 180.0° | 179.7° |
| C6 | C5 | C4 | H12 | 179.9° | 180.0° |
| C5 | C6 | C1 | H15 | 178.0° | 179.7° |
| C1 | C6 | C5 | H13 | 179.0° | 179.7° |
| H1 | C15 | H2 | H3 | 120.0° | 120.1° |
| H4 | C12 | N13 | H6 | 77.9° | 176.0° |
| H5 | C12 | N13 | H6 | 39.5° | 64.0° |
| H6 | N13 | C14 | H8 | 58.0° | 176.1° |
| H6 | N13 | C14 | H9 | 178.0° | 63.9° |
| H6 | N13 | C14 | H10 | 62.0° | 56.1° |
| H8 | C14 | H9 | H10 | 119.9° | 120.0° |
| H11 | C3 | C4 | H12 | 0.3° | 0.1° |
| H12 | C4 | C5 | H13 | 0.1° | 0.0° |
| H13 | C5 | C6 | H14 | 1.0° | 0.0° |
| H14 | C6 | C1 | H15 | 2.0° | 0.1° |
