HDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C18 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | N17 | sing | 1.35Å | 1.34Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| N17 | C15 | sing | 1.39Å | 1.45Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | N16 | doub | 1.32Å | 1.43Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.44Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| N14 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.06Å | |
| C12 | C11 | doub | 1.40Å | 1.35Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.06Å | |
| C11 | C7 | sing | 1.47Å | 1.50Å | Aromatic |
| C7 | N6 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.49Å | Aromatic |
| N6 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| N6 | C1 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | N8 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| N8 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C4 | C3 | doub | 1.36Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C2 | C1 | doub | 1.35Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.06Å | |
| C1 | H1 | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C18 | C19 | 119.2° | 120.0° |
| O20 | C18 | N17 | 123.0° | 120.0° |
| C19 | C18 | N17 | 117.9° | 120.0° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.4° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C18 | N17 | C15 | 123.5° | 120.0° |
| C18 | N17 | H17 | 118.2° | 120.0° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| C15 | N17 | H17 | 118.2° | 119.9° |
| N17 | C15 | N16 | 122.2° | 119.2° |
| N17 | C15 | N14 | 121.6° | 119.1° |
| N16 | C15 | N14 | 116.3° | 121.7° |
| C15 | N16 | C11 | 119.9° | 120.7° |
| C15 | N14 | C13 | 119.7° | 121.1° |
| N16 | C11 | C12 | 120.7° | 118.9° |
| N16 | C11 | C7 | 118.3° | 120.7° |
| N14 | C13 | C12 | 121.6° | 119.3° |
| N14 | C13 | H13 | 119.2° | 120.3° |
| C12 | C13 | H13 | 119.2° | 120.4° |
| C13 | C12 | C11 | 121.9° | 118.4° |
| C13 | C12 | H12 | 119.1° | 120.8° |
| C11 | C12 | H12 | 119.1° | 120.8° |
| C12 | C11 | C7 | 121.0° | 120.5° |
| C11 | C7 | N6 | 125.7° | 126.8° |
| C11 | C7 | C9 | 128.6° | 126.6° |
| N6 | C7 | C9 | 105.5° | 106.6° |
| C7 | N6 | C5 | 107.4° | 107.1° |
| C7 | N6 | C1 | 133.2° | 132.4° |
| C7 | C9 | N8 | 107.3° | 108.3° |
| C7 | C9 | C10 | 129.4° | 125.9° |
| C5 | N6 | C1 | 119.4° | 120.6° |
| N6 | C5 | N8 | 109.2° | 108.5° |
| N6 | C5 | C4 | 119.8° | 119.6° |
| N6 | C1 | C2 | 122.1° | 120.6° |
| N6 | C1 | H1 | 118.9° | 119.7° |
| N8 | C5 | C4 | 131.0° | 131.9° |
| C5 | N8 | C9 | 110.6° | 109.7° |
| C5 | C4 | C3 | 120.6° | 119.4° |
| C5 | C4 | H4 | 119.7° | 120.3° |
| N8 | C9 | C10 | 123.3° | 125.9° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.4° |
| C9 | C10 | H103 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| C3 | C4 | H4 | 119.7° | 120.3° |
| C4 | C3 | C2 | 118.9° | 119.7° |
| C4 | C3 | H3 | 120.6° | 120.1° |
| C2 | C3 | H3 | 120.6° | 120.2° |
| C3 | C2 | C1 | 119.2° | 120.2° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C2 | C1 | H1 | 119.0° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C18 | C19 | N17 | 179.8° | 179.9° |
| O20 | C18 | C19 | H191 | 126.1° | 0.1° |
| O20 | C18 | C19 | H192 | 113.9° | 120.0° |
| O20 | C18 | C19 | H193 | 6.1° | 120.0° |
| O20 | C18 | N17 | C15 | 0.3° | 0.0° |
| O20 | C18 | N17 | H17 | 179.7° | 180.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.1° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C18 | N17 | C15 | 179.9° | 179.9° |
| C19 | C18 | N17 | H17 | 0.2° | 0.1° |
| N17 | C18 | C19 | H191 | 53.7° | 180.0° |
| N17 | C18 | C19 | H192 | 66.3° | 60.0° |
| N17 | C18 | C19 | H193 | 173.7° | 60.0° |
| C18 | N17 | C15 | H17 | 180.0° | 180.0° |
| C18 | N17 | C15 | N16 | 7.8° | 179.7° |
| C18 | N17 | C15 | N14 | 172.3° | 0.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| N17 | C15 | N16 | N14 | 179.9° | 179.8° |
| N17 | C15 | N16 | C11 | 180.0° | 179.7° |
| N17 | C15 | N14 | C13 | 179.2° | 180.0° |
| H17 | N17 | C15 | N16 | 172.2° | 0.3° |
| H17 | N17 | C15 | N14 | 7.7° | 179.9° |
| N16 | C15 | N14 | C13 | 0.8° | 0.2° |
| C15 | N16 | C11 | C12 | 0.7° | 0.5° |
| C15 | N16 | C11 | C7 | 177.9° | 179.7° |
| N14 | C15 | N16 | C11 | 0.0° | 0.5° |
| C15 | N14 | C13 | C12 | 0.9° | 0.0° |
| C15 | N14 | C13 | H13 | 179.1° | 180.0° |
| N16 | C11 | C12 | C13 | 0.7° | 0.3° |
| N16 | C11 | C12 | C7 | 177.1° | 179.7° |
| N16 | C11 | C12 | H12 | 179.3° | 179.7° |
| N16 | C11 | C7 | N6 | 11.8° | 140.3° |
| N16 | C11 | C7 | C9 | 172.1° | 40.0° |
| N14 | C13 | C12 | H13 | 180.0° | 180.0° |
| N14 | C13 | C12 | C11 | 0.1° | 0.0° |
| N14 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C7 | 177.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| C12 | C11 | C7 | N6 | 165.4° | 40.0° |
| C12 | C11 | C7 | C9 | 10.7° | 139.8° |
| H12 | C12 | C11 | C7 | 2.2° | 0.0° |
| C11 | C7 | N6 | C9 | 176.8° | 179.8° |
| C11 | C7 | N6 | C5 | 177.7° | 180.0° |
| C11 | C7 | N6 | C1 | 2.0° | 0.0° |
| C11 | C7 | C9 | N8 | 177.6° | 179.8° |
| C11 | C7 | C9 | C10 | 4.1° | 0.2° |
| C7 | N6 | C5 | C1 | 179.7° | 180.0° |
| C7 | N6 | C5 | N8 | 0.5° | 0.0° |
| C7 | N6 | C5 | C4 | 179.7° | 180.0° |
| N6 | C7 | C9 | N8 | 0.9° | 0.3° |
| N6 | C7 | C9 | C10 | 179.3° | 180.0° |
| C7 | N6 | C1 | C2 | 179.8° | 180.0° |
| C7 | N6 | C1 | H1 | 0.2° | 0.0° |
| C9 | C7 | N6 | C5 | 0.9° | 0.2° |
| C9 | C7 | N6 | C1 | 178.8° | 179.8° |
| C7 | C9 | N8 | C5 | 0.6° | 0.4° |
| C7 | C9 | N8 | C10 | 178.5° | 179.7° |
| C7 | C9 | C10 | H101 | 49.9° | 90.4° |
| C7 | C9 | C10 | H102 | 169.8° | 29.6° |
| C7 | C9 | C10 | H103 | 70.2° | 149.6° |
| N6 | C5 | N8 | C4 | 179.7° | 180.0° |
| N6 | C5 | N8 | C9 | 0.1° | 0.2° |
| N6 | C5 | C4 | C3 | 0.1° | 0.0° |
| N6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | N6 | C1 | C2 | 0.6° | 0.0° |
| C5 | N6 | C1 | H1 | 179.4° | 180.0° |
| C1 | N6 | C5 | N8 | 179.2° | 180.0° |
| C1 | N6 | C5 | C4 | 0.5° | 0.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.0° |
| N6 | C1 | C2 | H1 | 180.0° | 180.0° |
| N6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C5 | N8 | C9 | C10 | 179.1° | 180.0° |
| N8 | C5 | C4 | C3 | 179.7° | 180.0° |
| N8 | C5 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | N8 | C9 | 179.6° | 179.8° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.4° | 179.9° |
| N8 | C9 | C10 | H101 | 128.3° | 90.0° |
| N8 | C9 | C10 | H102 | 8.3° | 150.1° |
| N8 | C9 | C10 | H103 | 111.7° | 30.1° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| H4 | C4 | C3 | C2 | 179.4° | 179.9° |
| H4 | C4 | C3 | H3 | 0.6° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| H3 | C3 | C2 | C1 | 179.5° | 180.0° |
| H3 | C3 | C2 | H2 | 0.6° | 0.0° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
