HHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.34Å | 1.31Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | N13 | sing | 1.35Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.31Å | Aromatic |
| N13 | C12 | sing | 1.46Å | 1.45Å | |
| C12 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.38Å | 1.53Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.52Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.53Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.53Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.52Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.52Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.52Å | |
| CL1 | C19 | sing | 1.74Å | 1.78Å | |
| O09 | C07 | doub | 1.22Å | 1.18Å | |
| C07 | N08 | sing | 1.35Å | 1.45Å | |
| C19 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C11 | sing | 1.38Å | 1.52Å | Aromatic |
| N08 | C10 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C11 | C22 | doub | 1.38Å | 1.52Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
| C21 | CL2 | sing | 1.74Å | 1.78Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| N08 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | C17 | 108.0° | 109.3° |
| N16 | C15 | C14 | 108.2° | 108.0° |
| N16 | C15 | H12 | 125.9° | 126.0° |
| N16 | C17 | N13 | 108.0° | 108.7° |
| N16 | C17 | H13 | 126.0° | 125.7° |
| C15 | C14 | N13 | 107.9° | 106.8° |
| C15 | C14 | H11 | 126.1° | 126.5° |
| C14 | C15 | H12 | 125.9° | 126.0° |
| C17 | N13 | C14 | 108.0° | 107.2° |
| C17 | N13 | C12 | 125.9° | 126.4° |
| N13 | C17 | H13 | 126.0° | 125.7° |
| C14 | N13 | C12 | 126.1° | 126.4° |
| N13 | C14 | H11 | 126.1° | 126.6° |
| N13 | C12 | C03 | 110.2° | 109.5° |
| N13 | C12 | H9 | 109.3° | 109.5° |
| N13 | C12 | H10 | 109.3° | 109.5° |
| C12 | C03 | C02 | 120.0° | 119.9° |
| C12 | C03 | C04 | 119.9° | 119.9° |
| C03 | C12 | H9 | 109.3° | 109.5° |
| C03 | C12 | H10 | 109.3° | 109.5° |
| C02 | C03 | C04 | 120.0° | 120.2° |
| C03 | C02 | C01 | 120.4° | 120.3° |
| C03 | C02 | H3 | 119.8° | 119.9° |
| C03 | C04 | C05 | 119.4° | 119.9° |
| C03 | C04 | H4 | 120.3° | 120.1° |
| C02 | C01 | C06 | 119.7° | 120.1° |
| C02 | C01 | H2 | 120.1° | 120.0° |
| C01 | C02 | H3 | 119.8° | 119.8° |
| C04 | C05 | C06 | 120.7° | 119.7° |
| C04 | C05 | C07 | 119.5° | 120.2° |
| C05 | C04 | H4 | 120.3° | 120.0° |
| C01 | C06 | C05 | 119.7° | 119.9° |
| C06 | C01 | H2 | 120.2° | 119.9° |
| C01 | C06 | H5 | 120.1° | 120.1° |
| C06 | C05 | C07 | 119.8° | 120.2° |
| C05 | C06 | H5 | 120.1° | 120.0° |
| C05 | C07 | O09 | 119.7° | 120.0° |
| C05 | C07 | N08 | 120.0° | 120.0° |
| CL1 | C19 | C18 | 120.2° | 120.0° |
| CL1 | C19 | C20 | 119.8° | 120.0° |
| O09 | C07 | N08 | 120.3° | 120.0° |
| C07 | N08 | C10 | 119.0° | 120.0° |
| C07 | N08 | H6 | 120.5° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | C11 | 119.9° | 120.0° |
| C19 | C18 | H14 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H15 | 120.0° | 120.0° |
| C18 | C11 | C10 | 119.8° | 120.0° |
| C18 | C11 | C22 | 120.3° | 120.0° |
| C11 | C18 | H14 | 120.0° | 120.0° |
| N08 | C10 | C11 | 108.3° | 109.4° |
| C10 | N08 | H6 | 120.5° | 120.0° |
| N08 | C10 | H7 | 109.8° | 109.5° |
| N08 | C10 | H8 | 109.7° | 109.5° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | CL2 | 120.0° | 120.0° |
| C21 | C20 | H15 | 120.1° | 120.0° |
| C10 | C11 | C22 | 119.9° | 120.0° |
| C11 | C10 | H7 | 109.8° | 109.5° |
| C11 | C10 | H8 | 109.8° | 109.5° |
| C11 | C22 | C21 | 119.9° | 120.0° |
| C11 | C22 | H1 | 120.1° | 120.0° |
| C22 | C21 | CL2 | 120.0° | 120.0° |
| C21 | C22 | H1 | 120.0° | 120.0° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C15 | N16 | C17 | N13 | 0.1° | 0.5° |
| N16 | C15 | C14 | N13 | 0.0° | 0.1° |
| N16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | N16 | C17 | H13 | 179.9° | 180.0° |
| C17 | N16 | C15 | C14 | 0.1° | 0.3° |
| N16 | C17 | N13 | H13 | 180.0° | 179.6° |
| N16 | C17 | N13 | C14 | 0.1° | 0.4° |
| N16 | C17 | N13 | C12 | 179.7° | 179.8° |
| C17 | N16 | C15 | H12 | 179.9° | 179.8° |
| C15 | C14 | N13 | C17 | 0.0° | 0.2° |
| C15 | C14 | N13 | H11 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 179.7° | 180.0° |
| C17 | N13 | C14 | C12 | 179.6° | 179.8° |
| C17 | N13 | C12 | C03 | 76.5° | 90.3° |
| C17 | N13 | C12 | H9 | 163.4° | 149.7° |
| C17 | N13 | C12 | H10 | 43.6° | 29.7° |
| C17 | N13 | C14 | H11 | 180.0° | 179.8° |
| C14 | N13 | C12 | C03 | 103.9° | 90.0° |
| C14 | N13 | C12 | H9 | 16.2° | 30.0° |
| C14 | N13 | C12 | H10 | 136.0° | 150.0° |
| N13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | N13 | C17 | H13 | 179.9° | 180.0° |
| N13 | C12 | C03 | H9 | 120.1° | 120.0° |
| N13 | C12 | C03 | H10 | 120.1° | 120.1° |
| N13 | C12 | C03 | C02 | 100.5° | 90.0° |
| N13 | C12 | C03 | C04 | 80.1° | 90.0° |
| N13 | C12 | H9 | H10 | 119.7° | 120.0° |
| C12 | N13 | C14 | H11 | 0.3° | 0.0° |
| C12 | N13 | C17 | H13 | 0.3° | 0.2° |
| C12 | C03 | C02 | C04 | 179.5° | 180.0° |
| C12 | C03 | C02 | C01 | 179.8° | 179.9° |
| C12 | C03 | C04 | C05 | 180.0° | 180.0° |
| C12 | C03 | C02 | H3 | 0.2° | 0.0° |
| C12 | C03 | C04 | H4 | 0.0° | 0.0° |
| C03 | C12 | H9 | H10 | 119.7° | 120.0° |
| C03 | C02 | C01 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C02 | C01 | C06 | 0.1° | 0.1° |
| C03 | C02 | C01 | H2 | 179.9° | 179.7° |
| C02 | C03 | C04 | H4 | 179.5° | 180.0° |
| C02 | C03 | C12 | H9 | 139.4° | 150.0° |
| C02 | C03 | C12 | H10 | 19.6° | 30.0° |
| C04 | C03 | C02 | C01 | 0.4° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C03 | C04 | C05 | C07 | 179.4° | 179.9° |
| C04 | C03 | C02 | H3 | 179.6° | 180.0° |
| C04 | C03 | C12 | H9 | 40.0° | 30.0° |
| C04 | C03 | C12 | H10 | 159.8° | 150.0° |
| C02 | C01 | C06 | H2 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | H5 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.3° | 0.0° |
| C04 | C05 | C06 | C07 | 179.9° | 179.9° |
| C04 | C05 | C07 | O09 | 23.3° | 0.0° |
| C04 | C05 | C07 | N08 | 156.4° | 180.0° |
| C04 | C05 | C06 | H5 | 179.8° | 179.7° |
| C01 | C06 | C05 | H5 | 180.0° | 179.7° |
| C01 | C06 | C05 | C07 | 179.6° | 180.0° |
| C06 | C01 | C02 | H3 | 179.9° | 180.0° |
| C06 | C05 | C07 | O09 | 156.8° | 179.9° |
| C06 | C05 | C07 | N08 | 23.5° | 0.1° |
| C05 | C06 | C01 | H2 | 180.0° | 179.7° |
| C06 | C05 | C04 | H4 | 179.5° | 179.9° |
| C05 | C07 | O09 | N08 | 179.8° | 180.0° |
| C05 | C07 | N08 | C10 | 179.9° | 180.0° |
| C07 | C05 | C04 | H4 | 0.6° | 0.0° |
| C07 | C05 | C06 | H5 | 0.3° | 0.3° |
| C05 | C07 | N08 | H6 | 0.0° | 0.1° |
| CL1 | C19 | C18 | C20 | 180.0° | 179.1° |
| CL1 | C19 | C18 | C11 | 180.0° | 180.0° |
| CL1 | C19 | C20 | C21 | 179.9° | 179.7° |
| CL1 | C19 | C18 | H14 | 0.0° | 0.6° |
| CL1 | C19 | C20 | H15 | 0.0° | 0.4° |
| O09 | C07 | N08 | C10 | 0.2° | 0.0° |
| O09 | C07 | N08 | H6 | 179.8° | 179.9° |
| C07 | N08 | C10 | H6 | 180.0° | 179.9° |
| C07 | N08 | C10 | C11 | 108.1° | 180.0° |
| C07 | N08 | C10 | H7 | 11.7° | 60.0° |
| C07 | N08 | C10 | H8 | 132.1° | 60.0° |
| C19 | C18 | C11 | H14 | 180.0° | 179.4° |
| C18 | C19 | C20 | C21 | 0.1° | 0.6° |
| C19 | C18 | C11 | C10 | 179.8° | 179.5° |
| C19 | C18 | C11 | C22 | 0.0° | 0.6° |
| C18 | C19 | C20 | H15 | 180.0° | 179.5° |
| C20 | C19 | C18 | C11 | 0.0° | 0.9° |
| C19 | C20 | C21 | H15 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | CL2 | 180.0° | 179.7° |
| C20 | C19 | C18 | H14 | 180.0° | 179.7° |
| C18 | C11 | C10 | N08 | 35.8° | 90.0° |
| C18 | C11 | C10 | C22 | 179.8° | 179.9° |
| C18 | C11 | C22 | C21 | 0.1° | 0.0° |
| C18 | C11 | C22 | H1 | 179.9° | 180.0° |
| C18 | C11 | C10 | H7 | 84.0° | 30.0° |
| C18 | C11 | C10 | H8 | 155.6° | 150.0° |
| N08 | C10 | C11 | H7 | 119.8° | 120.0° |
| N08 | C10 | C11 | H8 | 119.8° | 120.0° |
| N08 | C10 | C11 | C22 | 144.0° | 90.1° |
| N08 | C10 | H7 | H8 | 120.5° | 120.0° |
| C20 | C21 | C22 | C11 | 0.0° | 0.2° |
| C20 | C21 | C22 | CL2 | 179.9° | 179.7° |
| C20 | C21 | C22 | H1 | 180.0° | 179.7° |
| C10 | C11 | C22 | C21 | 179.9° | 180.0° |
| C10 | C11 | C22 | H1 | 0.1° | 0.0° |
| C11 | C10 | N08 | H6 | 71.9° | 0.1° |
| C11 | C10 | H7 | H8 | 120.6° | 120.0° |
| C10 | C11 | C18 | H14 | 0.2° | 0.0° |
| C11 | C22 | C21 | H1 | 180.0° | 180.0° |
| C11 | C22 | C21 | CL2 | 179.9° | 180.0° |
| C22 | C11 | C10 | H7 | 96.2° | 150.0° |
| C22 | C11 | C10 | H8 | 24.2° | 30.0° |
| C22 | C11 | C18 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | H15 | 180.0° | 180.0° |
| CL2 | C21 | C22 | H1 | 0.1° | 0.0° |
| CL2 | C21 | C20 | H15 | 0.1° | 0.2° |
| H2 | C01 | C02 | H3 | 0.1° | 0.3° |
| H2 | C01 | C06 | H5 | 0.0° | 0.0° |
| H6 | N08 | C10 | H7 | 168.3° | 120.1° |
| H6 | N08 | C10 | H8 | 47.9° | 119.9° |
| H11 | C14 | C15 | H12 | 0.1° | 0.0° |
