HHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C01 | sing | 1.47Å | 1.49Å | |
| C01 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | N06 | sing | 1.38Å | 1.36Å | |
| C02 | N03 | sing | 1.35Å | 1.35Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.42Å | Aromatic |
| C05 | N04 | doub | 1.30Å | 1.36Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N06 | C07 | sing | 1.46Å | 1.45Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C13 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | N10 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N16 | HN1A | sing | 0.97Å | 1.00Å | |
| N03 | HN03 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C01 | C05 | 130.9° | 126.5° |
| C14 | C01 | C02 | 122.8° | 126.5° |
| C01 | C14 | N16 | 119.2° | 120.0° |
| C01 | C14 | O15 | 118.4° | 120.0° |
| C05 | C01 | C02 | 106.3° | 107.0° |
| C01 | C05 | N04 | 107.2° | 108.2° |
| C01 | C05 | H05 | 126.4° | 125.9° |
| C01 | C02 | N06 | 123.7° | 126.5° |
| C01 | C02 | N03 | 112.1° | 107.1° |
| N06 | C02 | N03 | 124.1° | 126.4° |
| C02 | N06 | C07 | 122.3° | 120.0° |
| C02 | N06 | HN06 | 105.4° | 120.0° |
| C02 | N03 | N04 | 104.0° | 108.5° |
| C02 | N03 | HN03 | 128.0° | 125.8° |
| N03 | N04 | C05 | 110.4° | 109.2° |
| N04 | N03 | HN03 | 128.0° | 125.7° |
| N04 | C05 | H05 | 126.4° | 125.9° |
| C07 | N06 | HN06 | 105.4° | 120.0° |
| N06 | C07 | C08 | 107.7° | 109.5° |
| N06 | C07 | H07 | 110.1° | 109.5° |
| N06 | C07 | H07A | 110.1° | 109.5° |
| C08 | C07 | H07 | 110.1° | 109.5° |
| C08 | C07 | H07A | 110.1° | 109.5° |
| C07 | C08 | C13 | 120.0° | 120.4° |
| C07 | C08 | C09 | 120.2° | 120.4° |
| H07 | C07 | H07A | 108.8° | 109.5° |
| C13 | C08 | C09 | 119.8° | 119.1° |
| C08 | C13 | C12 | 119.0° | 118.4° |
| C08 | C13 | H13 | 120.5° | 120.8° |
| C08 | C09 | N10 | 120.6° | 120.8° |
| C08 | C09 | H09 | 119.7° | 119.6° |
| N10 | C09 | H09 | 119.7° | 119.6° |
| C09 | N10 | C11 | 120.6° | 121.7° |
| N10 | C11 | C12 | 121.6° | 120.8° |
| N10 | C11 | H11 | 119.2° | 119.6° |
| C12 | C11 | H11 | 119.2° | 119.6° |
| C11 | C12 | C13 | 118.4° | 119.2° |
| C11 | C12 | H12 | 120.8° | 120.4° |
| C13 | C12 | H12 | 120.8° | 120.4° |
| C12 | C13 | H13 | 120.5° | 120.8° |
| N16 | C14 | O15 | 122.4° | 120.1° |
| C14 | N16 | HN16 | 120.0° | 120.0° |
| C14 | N16 | HN1A | 120.0° | 119.9° |
| HN16 | N16 | HN1A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C01 | C05 | C02 | 179.2° | 179.8° |
| C14 | C01 | C02 | N06 | 1.9° | 0.2° |
| C14 | C01 | C02 | N03 | 179.1° | 179.8° |
| C14 | C01 | C05 | N04 | 179.0° | 179.8° |
| C14 | C01 | C05 | H05 | 1.0° | 0.2° |
| C01 | C14 | N16 | O15 | 179.8° | 180.0° |
| C01 | C14 | N16 | HN16 | 179.9° | 0.1° |
| C01 | C14 | N16 | HN1A | 0.2° | 180.0° |
| C05 | C01 | C02 | N06 | 178.8° | 180.0° |
| C05 | C01 | C02 | N03 | 0.3° | 0.0° |
| C01 | C05 | N04 | N03 | 0.1° | 0.1° |
| C01 | C05 | N04 | H05 | 180.0° | 180.0° |
| C05 | C01 | C14 | N16 | 5.7° | 0.0° |
| C05 | C01 | C14 | O15 | 174.2° | 180.0° |
| C01 | C02 | N06 | N03 | 179.0° | 179.9° |
| C01 | C02 | N03 | N04 | 0.2° | 0.0° |
| C02 | C01 | C05 | N04 | 0.2° | 0.0° |
| C02 | C01 | C05 | H05 | 179.8° | 180.0° |
| C01 | C02 | N06 | C07 | 158.1° | 180.0° |
| C01 | C02 | N06 | HN06 | 81.9° | 0.1° |
| C02 | C01 | C14 | N16 | 175.2° | 179.7° |
| C02 | C01 | C14 | O15 | 5.0° | 0.3° |
| C01 | C02 | N03 | HN03 | 179.8° | 180.0° |
| N06 | C02 | N03 | N04 | 178.9° | 180.0° |
| C02 | N06 | C07 | HN06 | 120.0° | 179.9° |
| C02 | N06 | C07 | C08 | 86.0° | 180.0° |
| C02 | N06 | C07 | H07 | 153.9° | 60.0° |
| C02 | N06 | C07 | H07A | 34.0° | 60.0° |
| N06 | C02 | N03 | HN03 | 1.2° | 0.1° |
| C02 | N03 | N04 | HN03 | 180.0° | 179.9° |
| C02 | N03 | N04 | C05 | 0.0° | 0.1° |
| N03 | C02 | N06 | C07 | 20.9° | 0.1° |
| N03 | C02 | N06 | HN06 | 99.1° | 179.9° |
| N03 | N04 | C05 | H05 | 179.9° | 180.0° |
| C05 | N04 | N03 | HN03 | 179.9° | 180.0° |
| N06 | C07 | C08 | H07 | 120.0° | 120.0° |
| N06 | C07 | C08 | H07A | 120.0° | 120.0° |
| N06 | C07 | H07 | H07A | 120.7° | 120.0° |
| N06 | C07 | C08 | C13 | 61.1° | 90.3° |
| N06 | C07 | C08 | C09 | 117.8° | 90.0° |
| HN06 | N06 | C07 | C08 | 33.9° | 0.1° |
| HN06 | N06 | C07 | H07 | 86.1° | 120.0° |
| HN06 | N06 | C07 | H07A | 154.0° | 119.9° |
| C08 | C07 | H07 | H07A | 120.7° | 120.0° |
| C07 | C08 | C13 | C09 | 178.9° | 179.8° |
| C07 | C08 | C09 | N10 | 179.2° | 179.9° |
| C07 | C08 | C09 | H09 | 0.8° | 0.0° |
| C07 | C08 | C13 | C12 | 179.6° | 179.7° |
| C07 | C08 | C13 | H13 | 0.5° | 0.0° |
| H07 | C07 | C08 | C13 | 58.9° | 149.7° |
| H07 | C07 | C08 | C09 | 122.2° | 30.0° |
| H07A | C07 | C08 | C13 | 178.9° | 29.7° |
| H07A | C07 | C08 | C09 | 2.2° | 150.0° |
| C13 | C08 | C09 | N10 | 0.3° | 0.3° |
| C13 | C08 | C09 | H09 | 179.7° | 179.7° |
| C08 | C13 | C12 | C11 | 0.4° | 0.5° |
| C08 | C13 | C12 | H13 | 180.0° | 179.7° |
| C08 | C13 | C12 | H12 | 179.6° | 179.7° |
| C08 | C09 | N10 | H09 | 180.0° | 180.0° |
| C08 | C09 | N10 | C11 | 0.3° | 0.0° |
| C09 | C08 | C13 | C12 | 0.7° | 0.5° |
| C09 | C08 | C13 | H13 | 179.3° | 179.7° |
| C09 | N10 | C11 | C12 | 0.6° | 0.0° |
| C09 | N10 | C11 | H11 | 179.4° | 180.0° |
| H09 | C09 | N10 | C11 | 179.7° | 180.0° |
| N10 | C11 | C12 | H11 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 0.2° | 0.3° |
| N10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| H11 | C11 | C12 | C13 | 179.8° | 179.7° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| C14 | N16 | HN16 | HN1A | 180.0° | 179.9° |
| O15 | C14 | N16 | HN16 | 0.0° | 179.9° |
| O15 | C14 | N16 | HN1A | 180.0° | 0.0° |
