JAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.42Å | |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C03 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| N07 | C06 | doub | 1.33Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.41Å | |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| N01 | H4 | sing | 1.01Å | 1.00Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 111.1° | 109.4° |
| C02 | N01 | H3 | 109.5° | 110.9° |
| C02 | N01 | H4 | 109.5° | 111.0° |
| N01 | C02 | H6 | 109.0° | 109.5° |
| N01 | C02 | H7 | 109.1° | 109.4° |
| C02 | C03 | C08 | 118.5° | 120.3° |
| C02 | C03 | C04 | 123.9° | 120.3° |
| C03 | C02 | H6 | 109.1° | 109.5° |
| C03 | C02 | H7 | 109.1° | 109.5° |
| C08 | C03 | C04 | 117.6° | 119.3° |
| C03 | C08 | N07 | 121.4° | 120.9° |
| C03 | C08 | H10 | 119.3° | 119.5° |
| C03 | C04 | C05 | 120.1° | 118.5° |
| C03 | C04 | H8 | 119.9° | 120.7° |
| C08 | N07 | C06 | 122.6° | 121.6° |
| N07 | C08 | H10 | 119.3° | 119.6° |
| C04 | C05 | C06 | 120.0° | 119.1° |
| C05 | C04 | H8 | 120.0° | 120.7° |
| C04 | C05 | H9 | 120.0° | 120.4° |
| N07 | C06 | C05 | 118.3° | 120.5° |
| N07 | C06 | C09 | 119.2° | 119.7° |
| C05 | C06 | C09 | 122.4° | 119.7° |
| C06 | C05 | H9 | 120.0° | 120.5° |
| C06 | C09 | C10 | 120.7° | 120.1° |
| C06 | C09 | C14 | 120.3° | 120.1° |
| C10 | C09 | C14 | 118.6° | 119.8° |
| C09 | C10 | C11 | 121.1° | 119.8° |
| C09 | C10 | H1 | 119.5° | 120.1° |
| C09 | C14 | C13 | 120.4° | 119.9° |
| C09 | C14 | H13 | 119.8° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.1° |
| C11 | C10 | H1 | 119.5° | 120.1° |
| C10 | C11 | H11 | 120.2° | 119.9° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C14 | C13 | H2 | 119.7° | 119.9° |
| C13 | C14 | H13 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.6° | 120.2° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C12 | C13 | H2 | 119.8° | 119.9° |
| C13 | C12 | H12 | 120.2° | 119.8° |
| H3 | N01 | H4 | 109.5° | 111.0° |
| H6 | C02 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H6 | 120.2° | 120.0° |
| N01 | C02 | C03 | H7 | 120.2° | 119.9° |
| N01 | C02 | C03 | C08 | 171.0° | 90.0° |
| N01 | C02 | C03 | C04 | 10.4° | 89.7° |
| C02 | N01 | H3 | H4 | 120.0° | 123.9° |
| N01 | C02 | H6 | H7 | 119.2° | 120.0° |
| C02 | C03 | C08 | C04 | 178.7° | 179.8° |
| C02 | C03 | C08 | N07 | 179.1° | 179.7° |
| C02 | C03 | C04 | C05 | 179.2° | 180.0° |
| C03 | C02 | N01 | H3 | 180.0° | 180.0° |
| C03 | C02 | N01 | H4 | 60.0° | 56.0° |
| C03 | C02 | H6 | H7 | 119.3° | 120.0° |
| C02 | C03 | C04 | H8 | 0.8° | 0.0° |
| C02 | C03 | C08 | H10 | 0.9° | 0.1° |
| C03 | C08 | N07 | H10 | 180.0° | 179.8° |
| C08 | C03 | C04 | C05 | 2.3° | 0.3° |
| C03 | C08 | N07 | C06 | 1.8° | 0.6° |
| C08 | C03 | C02 | H6 | 50.8° | 30.0° |
| C08 | C03 | C02 | H7 | 68.8° | 150.0° |
| C08 | C03 | C04 | H8 | 177.7° | 179.8° |
| C04 | C03 | C08 | N07 | 2.2° | 0.6° |
| C03 | C04 | C05 | H8 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.9° | 0.0° |
| C04 | C03 | C02 | H6 | 130.7° | 150.3° |
| C04 | C03 | C02 | H7 | 109.8° | 30.2° |
| C03 | C04 | C05 | H9 | 178.1° | 180.0° |
| C04 | C03 | C08 | H10 | 177.8° | 179.7° |
| C08 | N07 | C06 | C05 | 1.3° | 0.3° |
| C08 | N07 | C06 | C09 | 176.8° | 179.7° |
| C04 | C05 | C06 | N07 | 1.4° | 0.0° |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C04 | C05 | C06 | C09 | 176.8° | 180.0° |
| N07 | C06 | C05 | C09 | 175.4° | 180.0° |
| N07 | C06 | C09 | C10 | 13.2° | 0.0° |
| N07 | C06 | C09 | C14 | 159.6° | 180.0° |
| N07 | C06 | C05 | H9 | 178.6° | 180.0° |
| C06 | N07 | C08 | H10 | 178.2° | 179.7° |
| C05 | C06 | C09 | C10 | 171.4° | 180.0° |
| C05 | C06 | C09 | C14 | 15.8° | 0.0° |
| C06 | C05 | C04 | H8 | 178.1° | 180.0° |
| C06 | C09 | C10 | C14 | 172.9° | 180.0° |
| C06 | C09 | C10 | C11 | 176.5° | 180.0° |
| C06 | C09 | C14 | C13 | 176.5° | 179.5° |
| C06 | C09 | C10 | H1 | 3.5° | 0.3° |
| C09 | C06 | C05 | H9 | 3.3° | 0.0° |
| C06 | C09 | C14 | H13 | 3.5° | 0.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C14 | C13 | 3.6° | 0.6° |
| C09 | C10 | C11 | C12 | 1.9° | 0.3° |
| C09 | C10 | C11 | H11 | 178.1° | 179.7° |
| C10 | C09 | C14 | H13 | 176.4° | 180.0° |
| C14 | C09 | C10 | C11 | 3.6° | 0.0° |
| C09 | C14 | C13 | H13 | 180.0° | 179.4° |
| C09 | C14 | C13 | C12 | 1.8° | 0.9° |
| C14 | C09 | C10 | H1 | 176.4° | 179.7° |
| C09 | C14 | C13 | H2 | 178.2° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 179.4° |
| C14 | C13 | C12 | C11 | 0.0° | 0.6° |
| C14 | C13 | C12 | H2 | 180.0° | 179.4° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.3° |
| C12 | C11 | C10 | H1 | 178.2° | 179.9° |
| C11 | C12 | C13 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 178.2° | 179.7° |
| H1 | C10 | C11 | H11 | 1.9° | 0.1° |
| H2 | C13 | C12 | H12 | 0.0° | 0.7° |
| H2 | C13 | C14 | H13 | 1.8° | 0.3° |
| H3 | N01 | C02 | H6 | 59.8° | 60.0° |
| H3 | N01 | C02 | H7 | 59.7° | 60.1° |
| H4 | N01 | C02 | H6 | 60.2° | 64.0° |
| H4 | N01 | C02 | H7 | 179.7° | 176.0° |
| H8 | C04 | C05 | H9 | 1.9° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.6° |
