HBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C5 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C8 | sing | 1.53Å | 1.53Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| O10 | N9 | sing | 1.42Å | 1.39Å | |
| O10 | H10A | sing | 0.97Å | 0.95Å | |
| N9 | C8A | doub | 1.29Å | 1.26Å | |
| C8A | C7 | sing | 1.48Å | 1.49Å | |
| C8A | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C5A | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6A | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5A | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4A | sing | 1.08Å | 1.08Å | |
| C3 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | H3A | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5A | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | N20 | sing | 1.47Å | 1.48Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| N20 | C21 | sing | 1.32Å | 1.34Å | Aromatic |
| N20 | C25 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.48Å | 1.46Å | |
| C26 | N27 | doub | 1.29Å | 1.24Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N27 | O28 | sing | 1.42Å | 1.38Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C2 | 110.7° | 109.5° |
| N2 | C1 | H1A | 109.1° | 109.5° |
| N2 | C1 | H1B | 108.8° | 109.5° |
| C1 | N2 | C7 | 122.7° | 119.2° |
| C1 | N2 | C3 | 117.4° | 119.2° |
| C2 | C1 | H1A | 109.1° | 109.4° |
| C2 | C1 | H1B | 108.8° | 109.5° |
| C1 | C2 | C5 | 111.7° | 109.5° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C1 | C2 | H3 | 108.2° | 109.5° |
| H1A | C1 | H1B | 110.4° | 109.5° |
| C2 | C5 | C8 | 114.5° | 109.5° |
| C2 | C5 | H6 | 107.8° | 109.4° |
| C2 | C5 | H7 | 106.7° | 109.4° |
| C5 | C2 | H4 | 108.8° | 109.5° |
| C5 | C2 | H3 | 108.2° | 109.5° |
| C8 | C5 | H6 | 107.8° | 109.5° |
| C8 | C5 | H7 | 106.7° | 109.5° |
| C5 | C8 | C11 | 111.4° | 109.5° |
| C5 | C8 | H10 | 108.8° | 109.5° |
| C5 | C8 | H9 | 108.5° | 109.5° |
| H6 | C5 | H7 | 113.5° | 109.5° |
| N9 | O10 | H10A | 109.5° | 106.8° |
| O10 | N9 | C8A | 123.1° | 120.0° |
| N9 | C8A | C7 | 118.7° | 120.0° |
| N9 | C8A | H8 | 120.7° | 120.0° |
| C7 | C8A | H8 | 120.6° | 120.0° |
| C8A | C7 | C6 | 117.0° | 119.7° |
| C8A | C7 | N2 | 123.0° | 119.8° |
| C6 | C7 | N2 | 119.9° | 120.5° |
| C7 | C6 | C5A | 120.4° | 119.0° |
| C7 | C6 | H6A | 119.8° | 120.5° |
| C7 | N2 | C3 | 119.8° | 121.6° |
| C5A | C6 | H6A | 119.8° | 120.5° |
| C6 | C5A | C4 | 119.2° | 118.5° |
| C6 | C5A | H5 | 120.4° | 120.7° |
| C3 | C4 | C5A | 118.8° | 119.4° |
| C3 | C4 | H4A | 120.6° | 120.3° |
| C4 | C3 | N2 | 121.9° | 120.9° |
| C4 | C3 | H3A | 119.1° | 119.6° |
| C5A | C4 | H4A | 120.6° | 120.3° |
| C4 | C5A | H5 | 120.4° | 120.7° |
| N2 | C3 | H3A | 119.1° | 119.5° |
| H4 | C2 | H3 | 111.2° | 109.4° |
| C11 | C8 | H10 | 108.9° | 109.4° |
| C11 | C8 | H9 | 108.4° | 109.4° |
| C8 | C11 | C14 | 113.9° | 109.5° |
| C8 | C11 | H12 | 108.0° | 109.5° |
| C8 | C11 | H13 | 107.0° | 109.5° |
| H10 | C8 | H9 | 110.9° | 109.5° |
| C14 | C11 | H12 | 108.0° | 109.5° |
| C14 | C11 | H13 | 107.0° | 109.5° |
| C11 | C14 | C17 | 111.7° | 109.5° |
| C11 | C14 | H15 | 108.7° | 109.4° |
| C11 | C14 | H16 | 108.3° | 109.5° |
| H12 | C11 | H13 | 113.1° | 109.4° |
| C17 | C14 | H15 | 108.7° | 109.4° |
| C17 | C14 | H16 | 108.3° | 109.5° |
| C14 | C17 | N20 | 112.6° | 109.5° |
| C14 | C17 | H18 | 108.4° | 109.4° |
| C14 | C17 | H19 | 107.7° | 109.5° |
| H15 | C14 | H16 | 111.2° | 109.5° |
| N20 | C17 | H18 | 108.4° | 109.5° |
| N20 | C17 | H19 | 107.7° | 109.4° |
| C17 | N20 | C21 | 120.4° | 119.2° |
| C17 | N20 | C25 | 120.5° | 119.2° |
| H18 | C17 | H19 | 112.0° | 109.5° |
| C21 | N20 | C25 | 119.0° | 121.6° |
| N20 | C21 | C22 | 121.2° | 120.9° |
| N20 | C21 | H21 | 119.4° | 119.5° |
| N20 | C25 | C24 | 122.6° | 120.5° |
| N20 | C25 | C26 | 116.7° | 119.7° |
| C22 | C21 | H21 | 119.4° | 119.6° |
| C21 | C22 | C23 | 120.6° | 119.4° |
| C21 | C22 | H22 | 119.7° | 120.3° |
| C23 | C22 | H22 | 119.7° | 120.3° |
| C22 | C23 | C24 | 117.1° | 118.6° |
| C22 | C23 | H23 | 121.5° | 120.7° |
| C24 | C23 | H23 | 121.5° | 120.7° |
| C23 | C24 | C25 | 119.6° | 119.0° |
| C23 | C24 | H24 | 120.2° | 120.5° |
| C25 | C24 | H24 | 120.2° | 120.4° |
| C24 | C25 | C26 | 120.7° | 119.8° |
| C25 | C26 | N27 | 123.0° | 120.0° |
| C25 | C26 | H26 | 118.5° | 120.0° |
| N27 | C26 | H26 | 118.5° | 120.0° |
| C26 | N27 | O28 | 113.7° | 120.0° |
| N27 | O28 | H28 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C2 | H1A | 120.0° | 120.0° |
| N2 | C1 | C2 | H1B | 119.5° | 120.0° |
| N2 | C1 | H1A | H1B | 119.5° | 120.0° |
| N2 | C1 | C2 | C5 | 169.5° | 180.0° |
| C1 | N2 | C7 | C8A | 0.4° | 0.3° |
| C1 | N2 | C7 | C6 | 179.3° | 180.0° |
| C1 | N2 | C7 | C3 | 179.7° | 179.5° |
| C1 | N2 | C3 | C4 | 179.3° | 180.0° |
| C1 | N2 | C3 | H3A | 0.7° | 0.2° |
| N2 | C1 | C2 | H4 | 70.5° | 59.9° |
| N2 | C1 | C2 | H3 | 50.5° | 60.0° |
| C2 | C1 | H1A | H1B | 119.5° | 120.0° |
| C1 | C2 | C5 | H4 | 120.0° | 120.1° |
| C1 | C2 | C5 | H3 | 119.0° | 120.0° |
| C1 | C2 | C5 | C8 | 125.7° | 180.0° |
| C1 | C2 | C5 | H6 | 114.3° | 60.0° |
| C1 | C2 | C5 | H7 | 7.9° | 60.0° |
| C2 | C1 | N2 | C7 | 101.6° | 84.5° |
| C2 | C1 | N2 | C3 | 78.1° | 95.0° |
| C1 | C2 | H4 | H3 | 119.1° | 120.0° |
| H1A | C1 | C2 | C5 | 49.5° | 60.0° |
| H1A | C1 | N2 | C7 | 18.4° | 155.5° |
| H1A | C1 | N2 | C3 | 161.9° | 25.0° |
| H1A | C1 | C2 | H4 | 169.5° | 60.0° |
| H1A | C1 | C2 | H3 | 69.5° | 180.0° |
| H1B | C1 | C2 | C5 | 71.0° | 60.0° |
| H1B | C1 | N2 | C7 | 138.9° | 35.5° |
| H1B | C1 | N2 | C3 | 41.4° | 145.0° |
| H1B | C1 | C2 | H4 | 49.0° | 180.0° |
| H1B | C1 | C2 | H3 | 170.0° | 60.0° |
| C2 | C5 | C8 | H6 | 120.0° | 120.0° |
| C2 | C5 | C8 | H7 | 117.8° | 120.0° |
| C2 | C5 | H6 | H7 | 118.0° | 120.0° |
| C5 | C2 | H4 | H3 | 119.1° | 120.0° |
| C2 | C5 | C8 | C11 | 97.5° | 180.0° |
| C2 | C5 | C8 | H10 | 142.5° | 60.0° |
| C2 | C5 | C8 | H9 | 21.7° | 60.0° |
| C8 | C5 | H6 | H7 | 117.9° | 120.1° |
| C8 | C5 | C2 | H4 | 5.6° | 60.0° |
| C8 | C5 | C2 | H3 | 115.3° | 60.0° |
| C5 | C8 | C11 | H10 | 120.0° | 120.0° |
| C5 | C8 | C11 | H9 | 119.2° | 120.0° |
| C5 | C8 | H10 | H9 | 119.2° | 120.1° |
| C5 | C8 | C11 | C14 | 178.3° | 180.0° |
| C5 | C8 | C11 | H12 | 61.7° | 60.0° |
| C5 | C8 | C11 | H13 | 60.3° | 60.0° |
| H6 | C5 | C2 | H4 | 125.6° | 60.0° |
| H6 | C5 | C2 | H3 | 4.7° | 180.0° |
| H6 | C5 | C8 | C11 | 22.5° | 60.0° |
| H6 | C5 | C8 | H10 | 97.5° | 180.0° |
| H6 | C5 | C8 | H9 | 141.7° | 59.9° |
| H7 | C5 | C2 | H4 | 112.1° | 180.0° |
| H7 | C5 | C2 | H3 | 126.9° | 60.0° |
| H7 | C5 | C8 | C11 | 144.7° | 60.0° |
| H7 | C5 | C8 | H10 | 24.7° | 59.9° |
| H7 | C5 | C8 | H9 | 96.1° | 180.0° |
| O10 | N9 | C8A | C7 | 180.0° | 180.0° |
| O10 | N9 | C8A | H8 | 0.0° | 0.1° |
| H10A | O10 | N9 | C8A | 17.1° | 180.0° |
| N9 | C8A | C7 | H8 | 180.0° | 179.9° |
| N9 | C8A | C7 | C6 | 178.7° | 0.1° |
| N9 | C8A | C7 | N2 | 1.0° | 179.8° |
| C8A | C7 | C6 | N2 | 179.7° | 179.7° |
| C8A | C7 | C6 | C5A | 179.9° | 180.0° |
| C8A | C7 | C6 | H6A | 0.1° | 0.1° |
| C8A | C7 | N2 | C3 | 179.9° | 179.8° |
| H8 | C8A | C7 | C6 | 1.3° | 180.0° |
| H8 | C8A | C7 | N2 | 179.0° | 0.3° |
| C7 | C6 | C5A | H6A | 180.0° | 179.9° |
| C7 | C6 | C5A | C4 | 0.2° | 0.0° |
| C6 | C7 | N2 | C3 | 0.4° | 0.5° |
| C7 | C6 | C5A | H5 | 179.8° | 180.0° |
| N2 | C7 | C6 | C5A | 0.1° | 0.3° |
| N2 | C7 | C6 | H6A | 179.9° | 179.8° |
| C7 | N2 | C3 | C4 | 0.4° | 0.5° |
| C7 | N2 | C3 | H3A | 179.6° | 179.7° |
| C6 | C5A | C4 | C3 | 0.2° | 0.0° |
| C6 | C5A | C4 | H5 | 180.0° | 180.0° |
| C6 | C5A | C4 | H4A | 179.8° | 179.9° |
| H6A | C6 | C5A | C4 | 179.8° | 179.9° |
| H6A | C6 | C5A | H5 | 0.2° | 0.1° |
| C3 | C4 | C5A | H4A | 180.0° | 179.9° |
| C4 | C3 | N2 | H3A | 180.0° | 179.8° |
| C3 | C4 | C5A | H5 | 179.8° | 180.0° |
| C5A | C4 | C3 | N2 | 0.1° | 0.2° |
| C5A | C4 | C3 | H3A | 179.9° | 179.9° |
| H4A | C4 | C3 | N2 | 179.9° | 179.8° |
| H4A | C4 | C3 | H3A | 0.1° | 0.0° |
| H4A | C4 | C5A | H5 | 0.2° | 0.1° |
| C11 | C8 | H10 | H9 | 119.2° | 120.0° |
| C8 | C11 | C14 | H12 | 120.0° | 120.0° |
| C8 | C11 | C14 | H13 | 118.0° | 120.1° |
| C8 | C11 | H12 | H13 | 118.2° | 120.0° |
| C8 | C11 | C14 | C17 | 175.7° | 180.0° |
| C8 | C11 | C14 | H15 | 64.3° | 60.0° |
| C8 | C11 | C14 | H16 | 56.6° | 60.0° |
| H10 | C8 | C11 | C14 | 58.4° | 60.0° |
| H10 | C8 | C11 | H12 | 178.3° | 180.0° |
| H10 | C8 | C11 | H13 | 59.7° | 60.0° |
| H9 | C8 | C11 | C14 | 62.4° | 60.0° |
| H9 | C8 | C11 | H12 | 57.6° | 60.0° |
| H9 | C8 | C11 | H13 | 179.5° | 180.0° |
| C14 | C11 | H12 | H13 | 118.2° | 120.0° |
| C11 | C14 | C17 | H15 | 120.0° | 120.0° |
| C11 | C14 | C17 | H16 | 119.1° | 120.0° |
| C11 | C14 | H15 | H16 | 119.1° | 120.0° |
| C11 | C14 | C17 | N20 | 149.4° | 180.0° |
| C11 | C14 | C17 | H18 | 29.5° | 60.0° |
| C11 | C14 | C17 | H19 | 91.9° | 60.0° |
| H12 | C11 | C14 | C17 | 55.7° | 60.0° |
| H12 | C11 | C14 | H15 | 175.7° | 180.0° |
| H12 | C11 | C14 | H16 | 63.4° | 60.0° |
| H13 | C11 | C14 | C17 | 66.3° | 59.9° |
| H13 | C11 | C14 | H15 | 53.7° | 60.0° |
| H13 | C11 | C14 | H16 | 174.6° | 180.0° |
| C17 | C14 | H15 | H16 | 119.1° | 120.0° |
| C14 | C17 | N20 | H18 | 120.0° | 120.0° |
| C14 | C17 | N20 | H19 | 118.6° | 120.0° |
| C14 | C17 | H18 | H19 | 118.7° | 120.0° |
| C14 | C17 | N20 | C21 | 120.2° | 95.0° |
| C14 | C17 | N20 | C25 | 59.9° | 84.7° |
| H15 | C14 | C17 | N20 | 90.6° | 60.0° |
| H15 | C14 | C17 | H18 | 149.4° | 180.0° |
| H15 | C14 | C17 | H19 | 28.1° | 60.0° |
| H16 | C14 | C17 | N20 | 30.4° | 60.0° |
| H16 | C14 | C17 | H18 | 89.6° | 60.0° |
| H16 | C14 | C17 | H19 | 149.0° | NaN° |
| N20 | C17 | H18 | H19 | 118.7° | 120.0° |
| C17 | N20 | C21 | C25 | 179.9° | 179.7° |
| C17 | N20 | C21 | C22 | 179.5° | 180.0° |
| C17 | N20 | C21 | H21 | 0.5° | 0.0° |
| C17 | N20 | C25 | C24 | 180.0° | 179.7° |
| C17 | N20 | C25 | C26 | 0.1° | 0.3° |
| H18 | C17 | N20 | C21 | 0.2° | 145.0° |
| H18 | C17 | N20 | C25 | 179.8° | 35.3° |
| H19 | C17 | N20 | C21 | 121.2° | 25.0° |
| H19 | C17 | N20 | C25 | 58.8° | 155.3° |
| N20 | C21 | C22 | H21 | 180.0° | 179.9° |
| N20 | C21 | C22 | C23 | 0.7° | 0.0° |
| N20 | C21 | C22 | H22 | 179.3° | 180.0° |
| C21 | N20 | C25 | C24 | 0.0° | 0.6° |
| C21 | N20 | C25 | C26 | 179.9° | 180.0° |
| C25 | N20 | C21 | C22 | 0.6° | 0.3° |
| C25 | N20 | C21 | H21 | 179.4° | 179.7° |
| N20 | C25 | C24 | C23 | 0.3° | 0.6° |
| N20 | C25 | C24 | C26 | 179.9° | 179.5° |
| N20 | C25 | C24 | H24 | 179.7° | 179.7° |
| N20 | C25 | C26 | N27 | 180.0° | 179.4° |
| N20 | C25 | C26 | H26 | 0.0° | 0.5° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| H21 | C21 | C22 | C23 | 179.2° | 180.0° |
| H21 | C21 | C22 | H22 | 0.7° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.7° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 179.6° | 180.0° |
| H23 | C23 | C24 | C25 | 179.9° | 179.8° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| C24 | C25 | C26 | N27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 0.4° | 0.2° |
| C25 | C26 | N27 | H26 | 180.0° | 179.9° |
| C25 | C26 | N27 | O28 | 179.6° | 180.0° |
| C26 | N27 | O28 | H28 | 73.5° | 180.0° |
| H26 | C26 | N27 | O28 | 0.4° | 0.1° |
