HJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| O13 | C12 | sing | 1.36Å | 1.44Å | |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.16Å | |
| C09 | C08 | sing | 1.51Å | 1.47Å | |
| C09 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.52Å | |
| C04 | N06 | sing | 1.35Å | 1.47Å | |
| C04 | C03 | sing | 1.51Å | 1.57Å | |
| N06 | C07 | sing | 1.46Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.57Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | N01 | sing | 1.47Å | 1.47Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N01 | H12 | sing | 1.01Å | 1.00Å | |
| N01 | H13 | sing | 1.01Å | 1.00Å | |
| N06 | H15 | sing | 0.97Å | 1.00Å | |
| O13 | H16 | sing | 0.97Å | 0.95Å | |
| O15 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.7° | 120.0° |
| C11 | C10 | C09 | 120.3° | 120.1° |
| C11 | C10 | H9 | 119.8° | 120.0° |
| C10 | C11 | H10 | 120.2° | 120.0° |
| C11 | C12 | O13 | 120.0° | 120.1° |
| C11 | C12 | C14 | 119.9° | 119.8° |
| C12 | C11 | H10 | 120.1° | 120.0° |
| O13 | C12 | C14 | 120.1° | 120.1° |
| C12 | O13 | H16 | 109.5° | 114.0° |
| C10 | C09 | C08 | 120.0° | 119.9° |
| C10 | C09 | C16 | 120.0° | 120.1° |
| C09 | C10 | H9 | 119.9° | 119.9° |
| C12 | C14 | C16 | 120.3° | 119.9° |
| C12 | C14 | O15 | 119.8° | 120.0° |
| O05 | C04 | N06 | 119.5° | 120.0° |
| O05 | C04 | C03 | 119.8° | 120.0° |
| C08 | C09 | C16 | 120.0° | 120.0° |
| C09 | C08 | C07 | 112.8° | 109.5° |
| C09 | C08 | H7 | 108.6° | 109.5° |
| C09 | C08 | H8 | 108.6° | 109.5° |
| C09 | C16 | C14 | 119.9° | 120.0° |
| C09 | C16 | H11 | 120.1° | 120.0° |
| C16 | C14 | O15 | 119.9° | 120.1° |
| C14 | C16 | H11 | 120.0° | 120.0° |
| C14 | O15 | H17 | 109.5° | 114.0° |
| N06 | C04 | C03 | 120.6° | 120.0° |
| C04 | N06 | C07 | 121.0° | 120.0° |
| C04 | N06 | H15 | 119.5° | 120.0° |
| C04 | C03 | C02 | 110.4° | 109.4° |
| C04 | C03 | H3 | 109.3° | 109.5° |
| C04 | C03 | H4 | 109.2° | 109.5° |
| N06 | C07 | C08 | 109.6° | 109.5° |
| N06 | C07 | H5 | 109.4° | 109.5° |
| N06 | C07 | H6 | 109.4° | 109.5° |
| C07 | N06 | H15 | 119.5° | 120.0° |
| C08 | C07 | H5 | 109.4° | 109.5° |
| C08 | C07 | H6 | 109.5° | 109.5° |
| C07 | C08 | H7 | 108.6° | 109.5° |
| C07 | C08 | H8 | 108.6° | 109.5° |
| C03 | C02 | N01 | 111.1° | 109.4° |
| C03 | C02 | H1 | 109.1° | 109.5° |
| C03 | C02 | H2 | 109.1° | 109.5° |
| C02 | C03 | H3 | 109.2° | 109.5° |
| C02 | C03 | H4 | 109.2° | 109.5° |
| N01 | C02 | H1 | 109.1° | 109.5° |
| N01 | C02 | H2 | 109.1° | 109.5° |
| C02 | N01 | H12 | 109.5° | 111.0° |
| C02 | N01 | H13 | 109.5° | 111.0° |
| H1 | C02 | H2 | 109.4° | 109.5° |
| H3 | C03 | H4 | 109.4° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H7 | C08 | H8 | 109.5° | 109.4° |
| H12 | N01 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | O13 | 179.9° | 180.0° |
| C11 | C10 | C09 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C11 | C10 | C09 | C16 | 0.3° | 0.3° |
| C11 | C12 | O13 | C14 | 179.9° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C12 | C14 | C16 | 0.0° | 0.2° |
| C11 | C12 | C14 | O15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C11 | C12 | O13 | H16 | 180.0° | 90.0° |
| O13 | C12 | C14 | C16 | 180.0° | 179.8° |
| O13 | C12 | C14 | O15 | 0.0° | 0.0° |
| O13 | C12 | C11 | H10 | 0.1° | 0.0° |
| C10 | C09 | C08 | C16 | 179.8° | 179.7° |
| C10 | C09 | C16 | C14 | 0.2° | 0.5° |
| C10 | C09 | C08 | C07 | 142.0° | 89.7° |
| C10 | C09 | C08 | H7 | 21.5° | 150.3° |
| C10 | C09 | C08 | H8 | 97.5° | 30.3° |
| C09 | C10 | C11 | H10 | 179.8° | 179.9° |
| C10 | C09 | C16 | H11 | 179.8° | 179.8° |
| C12 | C14 | C16 | C09 | 0.1° | 0.5° |
| C12 | C14 | C16 | O15 | 180.0° | 179.8° |
| C14 | C12 | C11 | H10 | 180.0° | 179.9° |
| C12 | C14 | C16 | H11 | 179.9° | 179.8° |
| C14 | C12 | O13 | H16 | 0.1° | 90.0° |
| C12 | C14 | O15 | H17 | 180.0° | 90.1° |
| O05 | C04 | N06 | C03 | 179.8° | 180.0° |
| O05 | C04 | N06 | C07 | 179.8° | 0.0° |
| O05 | C04 | C03 | C02 | 44.7° | 0.0° |
| O05 | C04 | C03 | H3 | 75.5° | 120.0° |
| O05 | C04 | C03 | H4 | 164.8° | 120.0° |
| O05 | C04 | N06 | H15 | 0.2° | 180.0° |
| C08 | C09 | C16 | C14 | 180.0° | 179.8° |
| C09 | C08 | C07 | N06 | 78.8° | 180.0° |
| C09 | C08 | C07 | H7 | 120.5° | 120.0° |
| C09 | C08 | C07 | H8 | 120.5° | 120.0° |
| C09 | C08 | C07 | H5 | 41.2° | 60.0° |
| C09 | C08 | C07 | H6 | 161.1° | 60.0° |
| C09 | C08 | H7 | H8 | 118.5° | 120.0° |
| C08 | C09 | C10 | H9 | 0.1° | 0.0° |
| C08 | C09 | C16 | H11 | 0.0° | 0.0° |
| C09 | C16 | C14 | H11 | 180.0° | 179.7° |
| C09 | C16 | C14 | O15 | 179.9° | 179.7° |
| C16 | C09 | C08 | C07 | 37.8° | 90.0° |
| C16 | C09 | C08 | H7 | 158.3° | 30.0° |
| C16 | C09 | C08 | H8 | 82.7° | 150.0° |
| C16 | C09 | C10 | H9 | 179.7° | 179.7° |
| C16 | C14 | O15 | H17 | 0.0° | 89.7° |
| O15 | C14 | C16 | H11 | 0.1° | 0.0° |
| C04 | N06 | C07 | H15 | 180.0° | 179.9° |
| C04 | N06 | C07 | C08 | 115.9° | 180.0° |
| N06 | C04 | C03 | C02 | 135.1° | 180.0° |
| N06 | C04 | C03 | H3 | 104.7° | 60.0° |
| N06 | C04 | C03 | H4 | 15.0° | 60.0° |
| C04 | N06 | C07 | H5 | 124.1° | 60.0° |
| C04 | N06 | C07 | H6 | 4.1° | 60.0° |
| C03 | C04 | N06 | C07 | 0.0° | 180.0° |
| C04 | C03 | C02 | H3 | 120.2° | 120.0° |
| C04 | C03 | C02 | H4 | 120.2° | 120.0° |
| C04 | C03 | C02 | N01 | 147.7° | 180.0° |
| C04 | C03 | C02 | H1 | 92.1° | 60.0° |
| C04 | C03 | C02 | H2 | 27.4° | 60.0° |
| C04 | C03 | H3 | H4 | 119.6° | 120.0° |
| C03 | C04 | N06 | H15 | 180.0° | 0.0° |
| N06 | C07 | C08 | H5 | 120.0° | 120.0° |
| N06 | C07 | C08 | H6 | 120.0° | 120.0° |
| N06 | C07 | H5 | H6 | 119.9° | 120.0° |
| N06 | C07 | C08 | H7 | 41.6° | 60.0° |
| N06 | C07 | C08 | H8 | 160.6° | 60.0° |
| C08 | C07 | H5 | H6 | 120.0° | 120.0° |
| C07 | C08 | H7 | H8 | 118.5° | 120.0° |
| C08 | C07 | N06 | H15 | 64.1° | 0.1° |
| C03 | C02 | N01 | H1 | 120.2° | 120.0° |
| C03 | C02 | N01 | H2 | 120.3° | 120.0° |
| C03 | C02 | H1 | H2 | 119.2° | 120.0° |
| C02 | C03 | H3 | H4 | 119.5° | 120.0° |
| C03 | C02 | N01 | H12 | 180.0° | 56.1° |
| C03 | C02 | N01 | H13 | 60.0° | 180.0° |
| N01 | C02 | H1 | H2 | 119.3° | 120.0° |
| N01 | C02 | C03 | H3 | 27.5° | 60.0° |
| N01 | C02 | C03 | H4 | 92.2° | 60.0° |
| C02 | N01 | H12 | H13 | 120.0° | 123.9° |
| H1 | C02 | C03 | H3 | 147.8° | 60.0° |
| H1 | C02 | C03 | H4 | 28.1° | 180.0° |
| H1 | C02 | N01 | H12 | 59.8° | 63.9° |
| H1 | C02 | N01 | H13 | 179.7° | 60.0° |
| H2 | C02 | C03 | H3 | 92.8° | 180.0° |
| H2 | C02 | C03 | H4 | 147.6° | 59.9° |
| H2 | C02 | N01 | H12 | 59.7° | 176.0° |
| H2 | C02 | N01 | H13 | 60.2° | 60.1° |
| H5 | C07 | C08 | H7 | 161.7° | 60.0° |
| H5 | C07 | C08 | H8 | 79.4° | 180.0° |
| H5 | C07 | N06 | H15 | 55.9° | 120.0° |
| H6 | C07 | C08 | H7 | 78.4° | NaN° |
| H6 | C07 | C08 | H8 | 40.6° | 60.0° |
| H6 | C07 | N06 | H15 | 175.9° | 120.1° |
| H9 | C10 | C11 | H10 | 0.2° | 0.1° |
