JHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.32Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| N09 | C03 | sing | 1.40Å | 1.22Å | |
| N09 | C10 | sing | 1.39Å | 1.30Å | |
| C15 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.28Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
| C06 | CL07 | sing | 1.74Å | 1.57Å | |
| C06 | C05 | doub | 1.38Å | 1.33Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | N08 | sing | 1.40Å | 1.36Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 121.9° | 120.0° |
| C02 | C01 | C06 | 120.1° | 120.2° |
| C02 | C01 | H011 | 119.9° | 119.9° |
| C01 | C02 | H021 | 119.0° | 120.0° |
| C02 | C03 | N09 | 121.7° | 120.1° |
| C02 | C03 | C04 | 118.0° | 119.8° |
| C03 | C02 | H021 | 119.1° | 119.9° |
| C01 | C06 | CL07 | 117.6° | 119.9° |
| C01 | C06 | C05 | 122.7° | 120.2° |
| C06 | C01 | H011 | 120.0° | 119.9° |
| C03 | N09 | C10 | 121.2° | 120.0° |
| N09 | C03 | C04 | 120.1° | 120.1° |
| C03 | N09 | H091 | 119.4° | 120.0° |
| N09 | C10 | C15 | 122.1° | 120.8° |
| N09 | C10 | C11 | 123.1° | 120.9° |
| C10 | N09 | H091 | 119.4° | 120.0° |
| C10 | C15 | C14 | 120.0° | 119.0° |
| C15 | C10 | C11 | 114.8° | 118.3° |
| C10 | C15 | H151 | 120.0° | 120.5° |
| C15 | C14 | N13 | 121.8° | 120.8° |
| C14 | C15 | H151 | 120.0° | 120.5° |
| C15 | C14 | H141 | 119.1° | 119.6° |
| C03 | C04 | C05 | 118.7° | 119.9° |
| C03 | C04 | N08 | 123.0° | 120.1° |
| C10 | C11 | C12 | 122.3° | 119.1° |
| C10 | C11 | H111 | 118.9° | 120.5° |
| C14 | N13 | C12 | 120.0° | 121.9° |
| N13 | C14 | H141 | 119.1° | 119.6° |
| C11 | C12 | N13 | 121.1° | 120.8° |
| C12 | C11 | H111 | 118.9° | 120.5° |
| C11 | C12 | H121 | 119.5° | 119.6° |
| CL07 | C06 | C05 | 119.6° | 119.9° |
| C06 | C05 | C04 | 118.4° | 120.0° |
| C06 | C05 | H051 | 120.8° | 120.0° |
| N13 | C12 | H121 | 119.5° | 119.6° |
| C05 | C04 | N08 | 118.2° | 120.1° |
| C04 | C05 | H051 | 120.8° | 120.0° |
| C04 | N08 | H082 | 109.5° | 120.0° |
| C04 | N08 | H081 | 109.5° | 120.0° |
| H082 | N08 | H081 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C01 | C02 | C03 | N09 | 174.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C02 | C01 | C06 | CL07 | 176.4° | 179.7° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C03 | C02 | C01 | C06 | 1.4° | 0.0° |
| C02 | C03 | N09 | C04 | 174.6° | 179.9° |
| C02 | C03 | N09 | C10 | 80.7° | 7.6° |
| C02 | C03 | C04 | C05 | 2.0° | 0.0° |
| C02 | C03 | C04 | N08 | 178.3° | 180.0° |
| C03 | C02 | C01 | H011 | 178.6° | 179.8° |
| C02 | C03 | N09 | H091 | 99.3° | 172.4° |
| C01 | C06 | CL07 | C05 | 176.2° | 179.7° |
| C01 | C06 | C05 | C04 | 2.8° | 0.0° |
| C06 | C01 | C02 | H021 | 178.6° | 180.0° |
| C01 | C06 | C05 | H051 | 177.2° | 180.0° |
| C03 | N09 | C10 | H091 | 180.0° | 179.9° |
| C03 | N09 | C10 | C15 | 39.3° | 41.8° |
| C03 | N09 | C10 | C11 | 142.2° | 138.5° |
| N09 | C03 | C04 | C05 | 176.7° | 180.0° |
| N09 | C03 | C04 | N08 | 7.0° | 0.1° |
| N09 | C03 | C02 | H021 | 5.8° | 0.1° |
| N09 | C10 | C15 | C11 | 178.6° | 179.7° |
| N09 | C10 | C15 | C14 | 179.3° | 179.8° |
| C10 | N09 | C03 | C04 | 93.9° | 172.4° |
| N09 | C10 | C11 | C12 | 178.6° | 179.7° |
| N09 | C10 | C15 | H151 | 0.7° | 0.3° |
| N09 | C10 | C11 | H111 | 1.4° | 0.3° |
| C10 | C15 | C14 | H151 | 180.0° | 179.9° |
| C10 | C15 | C14 | N13 | 1.7° | 0.1° |
| C15 | C10 | C11 | C12 | 0.0° | 0.0° |
| C15 | C10 | N09 | H091 | 140.8° | 138.1° |
| C15 | C10 | C11 | H111 | 180.0° | 180.0° |
| C10 | C15 | C14 | H141 | 178.3° | 180.0° |
| C14 | C15 | C10 | C11 | 2.0° | 0.0° |
| C15 | C14 | N13 | H141 | 180.0° | 179.9° |
| C15 | C14 | N13 | C12 | 0.9° | 0.0° |
| C03 | C04 | C05 | C06 | 3.6° | 0.0° |
| C03 | C04 | C05 | N08 | 176.5° | 180.0° |
| C04 | C03 | C02 | H021 | 179.5° | 180.0° |
| C03 | C04 | C05 | H051 | 176.5° | 180.0° |
| C03 | C04 | N08 | H082 | 180.0° | 0.1° |
| C03 | C04 | N08 | H081 | 60.0° | 180.0° |
| C04 | C03 | N09 | H091 | 86.1° | 7.5° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 2.5° | 0.1° |
| C11 | C10 | C15 | H151 | 178.0° | 179.9° |
| C11 | C10 | N09 | H091 | 37.8° | 41.6° |
| C10 | C11 | C12 | H121 | 177.5° | 180.0° |
| C14 | N13 | C12 | C11 | 3.0° | 0.1° |
| N13 | C14 | C15 | H151 | 178.3° | 180.0° |
| C14 | N13 | C12 | H121 | 177.0° | 179.9° |
| C11 | C12 | N13 | H121 | 180.0° | 179.9° |
| CL07 | C06 | C05 | C04 | 178.8° | 179.7° |
| CL07 | C06 | C01 | H011 | 3.6° | 0.1° |
| CL07 | C06 | C05 | H051 | 1.2° | 0.3° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | N08 | 180.0° | 180.0° |
| C05 | C06 | C01 | H011 | 179.7° | 179.7° |
| N13 | C12 | C11 | H111 | 177.4° | 180.0° |
| C12 | N13 | C14 | H141 | 179.1° | 179.9° |
| C05 | C04 | N08 | H082 | 3.7° | 180.0° |
| C05 | C04 | N08 | H081 | 123.7° | 0.0° |
| N08 | C04 | C05 | H051 | 0.0° | 0.0° |
| C04 | N08 | H082 | H081 | 120.0° | 180.0° |
| H151 | C15 | C14 | H141 | 1.7° | 0.1° |
| H011 | C01 | C02 | H021 | 1.4° | 0.3° |
| H111 | C11 | C12 | H121 | 2.5° | 0.1° |
