JHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | N16 | sing | 1.32Å | 1.29Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.30Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.35Å | |
| N12 | C10 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | doub | 1.39Å | 1.35Å | Aromatic |
| N09 | C10 | sing | 1.35Å | 1.37Å | |
| N09 | C06 | sing | 1.40Å | 1.30Å | |
| C05 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.34Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.36Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.37Å | |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C13 | 119.8° | 119.1° |
| C18 | C17 | N16 | 124.5° | 120.8° |
| C18 | C17 | H171 | 117.7° | 119.6° |
| C17 | C18 | H181 | 120.1° | 120.4° |
| C18 | C13 | N12 | 119.5° | 120.8° |
| C18 | C13 | C14 | 116.6° | 118.3° |
| C13 | C18 | H181 | 120.1° | 120.5° |
| C17 | N16 | C15 | 115.8° | 121.9° |
| N16 | C17 | H171 | 117.8° | 119.6° |
| N16 | C15 | C14 | 124.2° | 120.8° |
| N16 | C15 | H151 | 117.9° | 119.6° |
| C13 | N12 | C10 | 127.7° | 120.0° |
| N12 | C13 | C14 | 123.7° | 120.9° |
| C13 | N12 | H121 | 116.1° | 120.0° |
| N12 | C10 | N09 | 116.8° | 120.0° |
| N12 | C10 | O11 | 121.2° | 120.0° |
| C10 | N12 | H121 | 116.2° | 120.0° |
| C13 | C14 | C15 | 119.0° | 119.1° |
| C13 | C14 | H141 | 120.5° | 120.4° |
| C10 | N09 | C06 | 127.9° | 120.0° |
| N09 | C10 | O11 | 122.0° | 120.0° |
| C10 | N09 | H091 | 116.1° | 120.0° |
| N09 | C06 | C05 | 119.2° | 120.0° |
| N09 | C06 | C07 | 125.0° | 120.0° |
| C06 | N09 | H091 | 116.0° | 120.0° |
| C06 | C05 | C04 | 123.4° | 119.9° |
| C05 | C06 | C07 | 115.7° | 120.0° |
| C06 | C05 | H051 | 118.3° | 120.0° |
| C05 | C04 | C03 | 120.5° | 120.1° |
| C05 | C04 | H041 | 119.7° | 119.9° |
| C04 | C05 | H051 | 118.3° | 120.0° |
| C14 | C15 | H151 | 117.9° | 119.6° |
| C15 | C14 | H141 | 120.5° | 120.5° |
| C06 | C07 | C08 | 121.5° | 120.0° |
| C06 | C07 | H071 | 119.2° | 120.0° |
| C04 | C03 | C08 | 117.0° | 120.0° |
| C04 | C03 | O02 | 123.3° | 120.0° |
| C03 | C04 | H041 | 119.7° | 120.0° |
| C07 | C08 | C03 | 121.8° | 120.1° |
| C08 | C07 | H071 | 119.2° | 120.1° |
| C07 | C08 | H081 | 119.1° | 120.0° |
| C08 | C03 | O02 | 119.7° | 120.0° |
| C03 | C08 | H081 | 119.1° | 120.0° |
| C03 | O02 | C01 | 120.2° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C13 | H181 | 180.0° | 179.9° |
| C18 | C17 | N16 | H171 | 180.0° | 179.8° |
| C18 | C17 | N16 | C15 | 1.5° | 0.3° |
| C17 | C18 | C13 | N12 | 178.4° | 180.0° |
| C17 | C18 | C13 | C14 | 2.9° | 0.3° |
| C13 | C18 | C17 | N16 | 2.2° | 0.1° |
| C18 | C13 | N12 | C14 | 175.2° | 179.7° |
| C18 | C13 | N12 | C10 | 176.0° | 31.8° |
| C18 | C13 | C14 | C15 | 3.1° | 0.3° |
| C18 | C13 | N12 | H121 | 4.0° | 148.2° |
| C13 | C18 | C17 | H171 | 177.8° | 179.7° |
| C18 | C13 | C14 | H141 | 176.9° | 179.8° |
| C17 | N16 | C15 | C14 | 1.7° | 0.3° |
| C17 | N16 | C15 | H151 | 178.3° | 179.7° |
| N16 | C17 | C18 | H181 | 177.8° | 180.0° |
| N16 | C15 | C14 | C13 | 2.6° | 0.0° |
| N16 | C15 | C14 | H151 | 180.0° | 179.9° |
| C15 | N16 | C17 | H171 | 178.5° | 179.9° |
| N16 | C15 | C14 | H141 | 177.4° | 179.9° |
| C13 | N12 | C10 | H121 | 180.0° | 180.0° |
| C13 | N12 | C10 | N09 | 178.0° | 175.0° |
| C13 | N12 | C10 | O11 | 1.7° | 5.1° |
| N12 | C13 | C14 | C15 | 178.4° | 180.0° |
| N12 | C13 | C14 | H141 | 1.6° | 0.1° |
| N12 | C13 | C18 | H181 | 1.6° | 0.1° |
| C10 | N12 | C13 | C14 | 0.8° | 148.5° |
| N12 | C10 | N09 | O11 | 179.6° | 179.8° |
| N12 | C10 | N09 | C06 | 177.5° | 175.1° |
| N12 | C10 | N09 | H091 | 2.5° | 5.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | N12 | H121 | 179.2° | 31.5° |
| C13 | C14 | C15 | H151 | 177.4° | 180.0° |
| C14 | C13 | C18 | H181 | 177.1° | 179.8° |
| C10 | N09 | C06 | H091 | 180.0° | 179.9° |
| C10 | N09 | C06 | C05 | 145.4° | 33.8° |
| C10 | N09 | C06 | C07 | 32.2° | 146.3° |
| N09 | C10 | N12 | H121 | 2.0° | 5.0° |
| N09 | C06 | C05 | C07 | 177.8° | 180.0° |
| N09 | C06 | C05 | C04 | 178.4° | 179.9° |
| C06 | N09 | C10 | O11 | 2.1° | 5.0° |
| N09 | C06 | C07 | C08 | 179.2° | 179.9° |
| N09 | C06 | C05 | H051 | 1.6° | 0.0° |
| N09 | C06 | C07 | H071 | 0.7° | 0.1° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 1.1° | 0.0° |
| C05 | C06 | C07 | C08 | 1.6° | 0.0° |
| C06 | C05 | C04 | H041 | 179.0° | 180.0° |
| C05 | C06 | C07 | H071 | 178.4° | 180.0° |
| C05 | C06 | N09 | H091 | 34.6° | 146.4° |
| C04 | C05 | C06 | C07 | 0.6° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 1.6° | 0.0° |
| C05 | C04 | C03 | O02 | 179.7° | 179.7° |
| O11 | C10 | N12 | H121 | 178.3° | 174.9° |
| O11 | C10 | N09 | H091 | 177.9° | 174.8° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C03 | 1.0° | 0.0° |
| C07 | C06 | C05 | H051 | 179.5° | 180.0° |
| C06 | C07 | C08 | H081 | 179.0° | 179.7° |
| C07 | C06 | N09 | H091 | 147.8° | 33.6° |
| C04 | C03 | C08 | C07 | 0.6° | 0.0° |
| C04 | C03 | C08 | O02 | 178.7° | 179.7° |
| C04 | C03 | O02 | C01 | 30.2° | 0.3° |
| C03 | C04 | C05 | H051 | 178.9° | 179.9° |
| C04 | C03 | C08 | H081 | 179.4° | 179.7° |
| C07 | C08 | C03 | H081 | 180.0° | 179.7° |
| C07 | C08 | C03 | O02 | 179.3° | 179.7° |
| C08 | C03 | O02 | C01 | 151.2° | 180.0° |
| C08 | C03 | C04 | H041 | 178.4° | 180.0° |
| C03 | C08 | C07 | H071 | 178.9° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 179.9° |
| C03 | O02 | C01 | H012 | 60.0° | 59.9° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| O02 | C03 | C04 | H041 | 0.2° | 0.3° |
| O02 | C03 | C08 | H081 | 0.7° | 0.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.1° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 119.9° |
| H151 | C15 | C14 | H141 | 2.7° | 0.0° |
| H171 | C17 | C18 | H181 | 2.2° | 0.2° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 1.0° | 0.0° |
| H071 | C07 | C08 | H081 | 1.1° | 0.3° |
