JD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C09 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.47Å | 1.46Å | |
| C04 | C06 | sing | 1.53Å | 1.54Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C13 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| N05 | H11 | sing | 1.01Å | 1.00Å | |
| N05 | H12 | sing | 1.01Å | 1.00Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| O03 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N10 | C11 | 110.4° | 109.9° |
| N10 | C09 | C08 | 109.1° | 109.9° |
| N10 | C09 | H1 | 125.4° | 125.1° |
| C09 | N10 | H14 | 124.8° | 125.1° |
| N10 | C11 | C16 | 131.3° | 133.6° |
| N10 | C11 | C12 | 108.3° | 107.1° |
| C11 | N10 | H14 | 124.8° | 125.0° |
| C09 | C08 | C12 | 105.6° | 107.0° |
| C09 | C08 | C06 | 126.4° | 126.4° |
| C08 | C09 | H1 | 125.4° | 125.0° |
| C16 | C11 | C12 | 120.5° | 119.3° |
| C11 | C16 | C15 | 120.0° | 119.8° |
| C11 | C16 | H10 | 120.0° | 120.1° |
| C11 | C12 | C08 | 106.7° | 106.0° |
| C11 | C12 | C13 | 119.1° | 119.9° |
| C16 | C15 | C14 | 119.8° | 120.7° |
| C16 | C15 | H3 | 120.1° | 119.7° |
| C15 | C16 | H10 | 120.0° | 120.2° |
| C12 | C08 | C06 | 128.0° | 126.6° |
| C08 | C12 | C13 | 134.3° | 134.0° |
| C08 | C06 | C07 | 108.6° | 109.5° |
| C08 | C06 | C04 | 111.4° | 109.5° |
| C08 | C06 | H5 | 109.4° | 109.4° |
| C07 | C06 | C04 | 108.5° | 109.5° |
| C07 | C06 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.4° |
| C06 | C07 | H7 | 109.5° | 109.4° |
| C06 | C07 | H8 | 109.4° | 109.5° |
| N05 | C04 | C06 | 112.3° | 109.5° |
| N05 | C04 | C02 | 106.7° | 109.5° |
| N05 | C04 | H4 | 108.3° | 109.5° |
| C04 | N05 | H11 | 109.5° | 111.0° |
| C04 | N05 | H12 | 109.5° | 110.9° |
| C06 | C04 | C02 | 114.5° | 109.4° |
| C06 | C04 | H4 | 107.3° | 109.5° |
| C04 | C06 | H5 | 109.4° | 109.5° |
| C04 | C02 | O01 | 118.1° | 120.0° |
| C04 | C02 | O03 | 121.6° | 120.0° |
| C02 | C04 | H4 | 107.5° | 109.5° |
| C12 | C13 | C14 | 120.5° | 119.8° |
| C12 | C13 | H2 | 119.7° | 120.1° |
| C15 | C14 | C13 | 120.2° | 120.5° |
| C14 | C15 | H3 | 120.1° | 119.7° |
| C15 | C14 | H9 | 119.9° | 119.7° |
| O01 | C02 | O03 | 120.3° | 120.0° |
| C02 | O03 | H15 | 109.5° | 117.0° |
| C14 | C13 | H2 | 119.8° | 120.1° |
| C13 | C14 | H9 | 119.9° | 119.8° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H11 | N05 | H12 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | N10 | C11 | H14 | 180.0° | 179.6° |
| N10 | C09 | C08 | H1 | 180.0° | 179.7° |
| C09 | N10 | C11 | C16 | 179.9° | 179.9° |
| C09 | N10 | C11 | C12 | 0.2° | 0.4° |
| N10 | C09 | C08 | C12 | 0.2° | 0.2° |
| N10 | C09 | C08 | C06 | 179.9° | 179.7° |
| C11 | N10 | C09 | C08 | 0.0° | 0.4° |
| N10 | C11 | C16 | C12 | 179.8° | 179.6° |
| N10 | C11 | C16 | C15 | 179.7° | 179.8° |
| N10 | C11 | C12 | C08 | 0.3° | 0.2° |
| N10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | N10 | C09 | H1 | 179.9° | 179.9° |
| N10 | C11 | C16 | H10 | 0.3° | 0.4° |
| C09 | C08 | C12 | C11 | 0.3° | 0.0° |
| C09 | C08 | C12 | C06 | 179.6° | 180.0° |
| C09 | C08 | C06 | C07 | 94.7° | 54.0° |
| C09 | C08 | C06 | C04 | 24.8° | 66.0° |
| C09 | C08 | C12 | C13 | 179.6° | 179.7° |
| C09 | C08 | C06 | H5 | 145.9° | 174.0° |
| C08 | C09 | N10 | H14 | 179.9° | 180.0° |
| C11 | C16 | C15 | H10 | 180.0° | 179.4° |
| C16 | C11 | C12 | C08 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H3 | 179.9° | 179.7° |
| C16 | C11 | N10 | H14 | 0.1° | 0.3° |
| C12 | C11 | C16 | C15 | 0.0° | 0.6° |
| C11 | C12 | C08 | C13 | 179.9° | 179.7° |
| C11 | C12 | C08 | C06 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| C12 | C11 | C16 | H10 | 179.9° | 180.0° |
| C12 | C11 | N10 | H14 | 179.9° | 180.0° |
| C16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.4° |
| C16 | C15 | C14 | H9 | 179.9° | 179.7° |
| C12 | C08 | C06 | C07 | 84.9° | 126.0° |
| C12 | C08 | C06 | C04 | 155.6° | 113.9° |
| C08 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C08 | C09 | H1 | 179.7° | 179.9° |
| C08 | C12 | C13 | H2 | 0.0° | 0.3° |
| C12 | C08 | C06 | H5 | 34.6° | 6.0° |
| C08 | C06 | C07 | C04 | 121.3° | 120.0° |
| C08 | C06 | C07 | H5 | 119.4° | 119.9° |
| C08 | C06 | C04 | N05 | 168.4° | 65.4° |
| C08 | C06 | C04 | H5 | 121.0° | 119.9° |
| C08 | C06 | C04 | C02 | 69.7° | 174.6° |
| C06 | C08 | C12 | C13 | 0.0° | 0.3° |
| C06 | C08 | C09 | H1 | 0.1° | 0.0° |
| C08 | C06 | C04 | H4 | 49.4° | 54.6° |
| C08 | C06 | C07 | H6 | 180.0° | 60.1° |
| C08 | C06 | C07 | H7 | 60.0° | 180.0° |
| C08 | C06 | C07 | H8 | 60.0° | 60.0° |
| C07 | C06 | C04 | N05 | 48.8° | 54.6° |
| C07 | C06 | C04 | H5 | 119.4° | 120.0° |
| C07 | C06 | C04 | C02 | 170.7° | 65.4° |
| C07 | C06 | C04 | H4 | 70.1° | 174.6° |
| C06 | C07 | H6 | H7 | 120.0° | 119.9° |
| C06 | C07 | H6 | H8 | 120.0° | 120.0° |
| C06 | C07 | H7 | H8 | 120.0° | 120.0° |
| N05 | C04 | C06 | C02 | 121.9° | 120.0° |
| N05 | C04 | C06 | H4 | 118.9° | 120.0° |
| N05 | C04 | C02 | H4 | 116.0° | 120.0° |
| N05 | C04 | C02 | O01 | 46.6° | 20.0° |
| N05 | C04 | C02 | O03 | 134.6° | 160.0° |
| N05 | C04 | C06 | H5 | 70.6° | 174.6° |
| C04 | N05 | H11 | H12 | 120.0° | 123.9° |
| C06 | C04 | C02 | H4 | 119.1° | 120.0° |
| C06 | C04 | C02 | O01 | 171.5° | 100.0° |
| C06 | C04 | C02 | O03 | 9.8° | 80.0° |
| C04 | C06 | C07 | H6 | 58.7° | 60.0° |
| C04 | C06 | C07 | H7 | 178.7° | 60.0° |
| C04 | C06 | C07 | H8 | 61.3° | 180.0° |
| C06 | C04 | N05 | H11 | 180.0° | 53.3° |
| C06 | C04 | N05 | H12 | 60.0° | 70.7° |
| C04 | C02 | O01 | O03 | 178.8° | 180.0° |
| C02 | C04 | C06 | H5 | 51.3° | 54.7° |
| C02 | C04 | N05 | H11 | 53.8° | 66.7° |
| C02 | C04 | N05 | H12 | 66.2° | 169.3° |
| C04 | C02 | O03 | H15 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | H10 | 179.9° | 180.0° |
| O01 | C02 | C04 | H4 | 69.4° | 140.0° |
| O01 | C02 | O03 | H15 | 0.0° | 0.0° |
| O03 | C02 | C04 | H4 | 109.4° | 40.0° |
| C13 | C14 | C15 | H3 | 179.9° | 180.0° |
| H1 | C09 | N10 | H14 | 0.1° | 0.3° |
| H2 | C13 | C14 | H9 | 0.0° | 0.0° |
| H3 | C15 | C14 | H9 | 0.1° | 0.0° |
| H3 | C15 | C16 | H10 | 0.1° | 0.3° |
| H4 | C04 | C06 | H5 | 170.5° | 65.3° |
| H4 | C04 | N05 | H11 | 61.7° | 173.3° |
| H4 | C04 | N05 | H12 | 178.4° | 49.3° |
| H5 | C06 | C07 | H6 | 60.6° | 180.0° |
| H5 | C06 | C07 | H7 | 59.4° | 60.0° |
| H5 | C06 | C07 | H8 | 179.4° | 60.0° |
| H6 | C07 | H7 | H8 | 120.0° | 120.0° |
