8J1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.41Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.52Å | |
| O13 | C21 | sing | 1.36Å | 1.37Å | |
| O13 | C12 | sing | 1.43Å | 1.43Å | |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C29 | N28 | sing | 1.47Å | 1.48Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| N02 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| N28 | H18 | sing | 1.01Å | 1.00Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 120.3° | 120.8° |
| C11 | C04 | C05 | 120.6° | 120.9° |
| C04 | C11 | H4 | 109.5° | 109.4° |
| C04 | C11 | H5 | 109.4° | 109.4° |
| C04 | C11 | H6 | 109.4° | 109.5° |
| C03 | C04 | C05 | 119.1° | 118.3° |
| C04 | C03 | C02 | 119.4° | 119.9° |
| C04 | C03 | H3 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.3° | 121.3° |
| C04 | C05 | C10 | 120.0° | 119.1° |
| C03 | C02 | N02 | 119.9° | 119.2° |
| C03 | C02 | N01 | 120.5° | 121.5° |
| C02 | C03 | H3 | 120.3° | 120.1° |
| C05 | C06 | C07 | 120.0° | 119.6° |
| C06 | C05 | C10 | 119.7° | 119.6° |
| C05 | C06 | H7 | 120.0° | 120.2° |
| C06 | C07 | C08 | 120.5° | 120.9° |
| C07 | C06 | H7 | 120.0° | 120.2° |
| C06 | C07 | H8 | 119.8° | 119.6° |
| C05 | C10 | N01 | 119.8° | 119.9° |
| C05 | C10 | C09 | 120.2° | 119.1° |
| N02 | C02 | N01 | 119.6° | 119.3° |
| C02 | N02 | H1 | 109.5° | 120.0° |
| C02 | N02 | H2 | 109.5° | 120.1° |
| C02 | N01 | C10 | 121.2° | 121.2° |
| C07 | C08 | C09 | 119.5° | 121.0° |
| C07 | C08 | C12 | 119.1° | 119.5° |
| C08 | C07 | H8 | 119.8° | 119.5° |
| N01 | C10 | C09 | 120.0° | 120.9° |
| C10 | C09 | C08 | 120.1° | 119.7° |
| C10 | C09 | H9 | 119.9° | 120.2° |
| C23 | C22 | C21 | 120.3° | 120.0° |
| C22 | C23 | C24 | 119.3° | 120.1° |
| C23 | C22 | H13 | 119.8° | 120.0° |
| C22 | C23 | H14 | 120.4° | 120.0° |
| C22 | C21 | O13 | 120.3° | 120.1° |
| C22 | C21 | C26 | 120.1° | 119.9° |
| C21 | C22 | H13 | 119.8° | 120.1° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C24 | C23 | H14 | 120.3° | 120.0° |
| C23 | C24 | H15 | 119.8° | 120.0° |
| C09 | C08 | C12 | 121.4° | 119.5° |
| C08 | C09 | H9 | 120.0° | 120.1° |
| C08 | C12 | O13 | 107.7° | 109.4° |
| C08 | C12 | H10 | 109.9° | 109.4° |
| C08 | C12 | H11 | 109.9° | 109.5° |
| C21 | O13 | C12 | 122.8° | 117.0° |
| O13 | C21 | C26 | 119.5° | 120.1° |
| O13 | C12 | H10 | 109.9° | 109.5° |
| O13 | C12 | H11 | 109.9° | 109.5° |
| C21 | C26 | C25 | 119.8° | 120.0° |
| C21 | C26 | H12 | 120.1° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C24 | C25 | C27 | 120.5° | 120.0° |
| C25 | C24 | H15 | 119.8° | 119.9° |
| C26 | C25 | C27 | 119.5° | 120.0° |
| C25 | C26 | H12 | 120.1° | 120.0° |
| C25 | C27 | N28 | 109.7° | 109.5° |
| C25 | C27 | H16 | 109.4° | 109.5° |
| C25 | C27 | H17 | 109.4° | 109.5° |
| C29 | N28 | C27 | 110.0° | 111.0° |
| C29 | N28 | H18 | 109.4° | 111.0° |
| N28 | C29 | H20 | 109.5° | 109.5° |
| N28 | C29 | H21 | 109.5° | 109.5° |
| N28 | C29 | H22 | 109.5° | 109.5° |
| N28 | C27 | H16 | 109.4° | 109.5° |
| N28 | C27 | H17 | 109.4° | 109.4° |
| C27 | N28 | H18 | 109.3° | 111.0° |
| H1 | N02 | H2 | 109.5° | 119.9° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.6° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.4° | 109.4° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 179.1° | 180.0° |
| C11 | C04 | C03 | C02 | 179.5° | 180.0° |
| C11 | C04 | C05 | C06 | 1.1° | 0.0° |
| C11 | C04 | C05 | C10 | 179.3° | 179.7° |
| C11 | C04 | C03 | H3 | 0.5° | 0.0° |
| C04 | C11 | H4 | H5 | 120.0° | 120.0° |
| C04 | C11 | H4 | H6 | 120.0° | 120.0° |
| C04 | C11 | H5 | H6 | 120.0° | 120.0° |
| C04 | C03 | C02 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.8° | 179.9° |
| C03 | C04 | C05 | C10 | 0.1° | 0.2° |
| C04 | C03 | C02 | N02 | 179.7° | 180.0° |
| C04 | C03 | C02 | N01 | 0.5° | 0.3° |
| C03 | C04 | C11 | H4 | 89.5° | 90.1° |
| C03 | C04 | C11 | H5 | 150.4° | 149.9° |
| C03 | C04 | C11 | H6 | 30.4° | 29.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.1° |
| C04 | C05 | C06 | C10 | 179.7° | 179.7° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C04 | C05 | C10 | N01 | 0.1° | 0.3° |
| C04 | C05 | C10 | C09 | 179.4° | 179.7° |
| C05 | C04 | C03 | H3 | 179.7° | 180.0° |
| C05 | C04 | C11 | H4 | 89.6° | 90.0° |
| C05 | C04 | C11 | H5 | 30.5° | 30.0° |
| C05 | C04 | C11 | H6 | 150.5° | 150.0° |
| C04 | C05 | C06 | H7 | 0.2° | 0.1° |
| C03 | C02 | N02 | N01 | 179.8° | 179.7° |
| C03 | C02 | N01 | C10 | 0.4° | 0.3° |
| C03 | C02 | N02 | H1 | 179.8° | 179.8° |
| C03 | C02 | N02 | H2 | 59.8° | 0.6° |
| C05 | C06 | C07 | H7 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C10 | N01 | 179.8° | 180.0° |
| C06 | C05 | C10 | C09 | 0.9° | 0.0° |
| C05 | C06 | C07 | H8 | 179.4° | 180.0° |
| C07 | C06 | C05 | C10 | 0.1° | 0.3° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.4° | 0.6° |
| C06 | C07 | C08 | C12 | 179.5° | 180.0° |
| C05 | C10 | N01 | C02 | 0.2° | 0.1° |
| C05 | C10 | N01 | C09 | 179.3° | 179.9° |
| C05 | C10 | C09 | C08 | 1.0° | 0.5° |
| C10 | C05 | C06 | H7 | 179.9° | 179.6° |
| C05 | C10 | C09 | H9 | 178.9° | 179.9° |
| N02 | C02 | N01 | C10 | 179.8° | 179.9° |
| C02 | N02 | H1 | H2 | 120.0° | 179.6° |
| N02 | C02 | C03 | H3 | 0.3° | 0.0° |
| C02 | N01 | C10 | C09 | 179.6° | 180.0° |
| N01 | C02 | N02 | H1 | 0.0° | 0.1° |
| N01 | C02 | N02 | H2 | 120.0° | 179.7° |
| N01 | C02 | C03 | H3 | 179.5° | 179.7° |
| C07 | C08 | C09 | C10 | 0.4° | 0.8° |
| C07 | C08 | C09 | C12 | 180.0° | 179.4° |
| C07 | C08 | C12 | O13 | 55.8° | 90.0° |
| C08 | C07 | C06 | H7 | 179.4° | 179.9° |
| C07 | C08 | C09 | H9 | 179.6° | 179.7° |
| C07 | C08 | C12 | H10 | 175.5° | 150.0° |
| C07 | C08 | C12 | H11 | 64.0° | 29.9° |
| N01 | C10 | C09 | C08 | 179.6° | 179.4° |
| N01 | C10 | C09 | H9 | 0.4° | 0.0° |
| C10 | C09 | C08 | H9 | 180.0° | 179.4° |
| C10 | C09 | C08 | C12 | 179.7° | 179.8° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | O13 | 179.8° | 180.0° |
| C23 | C22 | C21 | C26 | 0.3° | 0.2° |
| C22 | C23 | C24 | C25 | 0.3° | 0.3° |
| C22 | C23 | C24 | H15 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | O13 | C26 | 179.5° | 179.8° |
| C22 | C21 | O13 | C12 | 138.0° | 0.3° |
| C22 | C21 | C26 | C25 | 0.1° | 0.2° |
| C22 | C21 | C26 | H12 | 179.9° | 179.8° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C23 | C24 | C25 | H15 | 180.0° | 179.8° |
| C23 | C24 | C25 | C26 | 0.6° | 0.3° |
| C23 | C24 | C25 | C27 | 179.9° | 179.8° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C09 | C08 | C12 | O13 | 124.2° | 90.6° |
| C09 | C08 | C07 | H8 | 179.6° | 179.4° |
| C09 | C08 | C12 | H10 | 4.5° | 29.4° |
| C09 | C08 | C12 | H11 | 116.0° | 149.5° |
| C08 | C12 | O13 | C21 | 161.5° | 180.0° |
| C08 | C12 | O13 | H10 | 119.7° | 119.9° |
| C08 | C12 | O13 | H11 | 119.7° | 120.0° |
| C12 | C08 | C07 | H8 | 0.5° | 0.0° |
| C12 | C08 | C09 | H9 | 0.4° | 0.4° |
| C08 | C12 | H10 | H11 | 120.8° | 120.1° |
| O13 | C21 | C26 | C25 | 179.6° | 179.9° |
| C21 | O13 | C12 | H10 | 78.8° | 60.1° |
| C21 | O13 | C12 | H11 | 41.8° | 60.0° |
| O13 | C21 | C26 | H12 | 0.4° | 0.0° |
| O13 | C21 | C22 | H13 | 0.2° | 0.0° |
| C12 | O13 | C21 | C26 | 42.5° | 180.0° |
| O13 | C12 | H10 | H11 | 120.8° | 120.0° |
| C21 | C26 | C25 | C24 | 0.4° | 0.1° |
| C21 | C26 | C25 | H12 | 180.0° | 179.9° |
| C21 | C26 | C25 | C27 | 179.9° | 180.0° |
| C26 | C21 | C22 | H13 | 179.7° | 179.8° |
| C24 | C25 | C26 | C27 | 179.5° | 180.0° |
| C24 | C25 | C27 | N28 | 141.8° | 90.1° |
| C24 | C25 | C26 | H12 | 179.6° | 180.0° |
| C25 | C24 | C23 | H14 | 179.7° | 179.7° |
| C24 | C25 | C27 | H16 | 98.1° | 30.0° |
| C24 | C25 | C27 | H17 | 21.8° | 150.0° |
| C26 | C25 | C27 | N28 | 38.6° | 90.0° |
| C26 | C25 | C24 | H15 | 179.4° | 179.9° |
| C26 | C25 | C27 | H16 | 81.4° | 149.9° |
| C26 | C25 | C27 | H17 | 158.7° | 29.9° |
| C25 | C27 | N28 | C29 | 75.9° | 180.0° |
| C25 | C27 | N28 | H16 | 120.0° | 120.1° |
| C25 | C27 | N28 | H17 | 120.0° | 119.9° |
| C27 | C25 | C26 | H12 | 0.1° | 0.0° |
| C27 | C25 | C24 | H15 | 0.1° | 0.0° |
| C25 | C27 | H16 | H17 | 119.9° | 120.0° |
| C25 | C27 | N28 | H18 | 164.0° | 56.1° |
| C29 | N28 | C27 | H18 | 120.1° | 123.9° |
| C29 | N28 | C27 | H16 | 164.1° | 60.0° |
| C29 | N28 | C27 | H17 | 44.2° | 60.0° |
| N28 | C29 | H20 | H21 | 120.0° | 120.0° |
| N28 | C29 | H20 | H22 | 120.0° | 120.0° |
| N28 | C29 | H21 | H22 | 120.0° | 120.0° |
| N28 | C27 | H16 | H17 | 119.9° | 120.0° |
| C27 | N28 | C29 | H20 | 180.0° | 60.1° |
| C27 | N28 | C29 | H21 | 60.0° | 180.0° |
| C27 | N28 | C29 | H22 | 60.0° | 60.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C06 | C07 | H8 | 0.6° | 0.1° |
| H13 | C22 | C23 | H14 | 0.1° | 0.0° |
| H14 | C23 | C24 | H15 | 0.3° | 0.0° |
| H16 | C27 | N28 | H18 | 44.0° | 63.9° |
| H17 | C27 | N28 | H18 | 75.9° | 176.1° |
| H18 | N28 | C29 | H20 | 59.9° | 176.0° |
| H18 | N28 | C29 | H21 | 60.1° | 56.1° |
| H18 | N28 | C29 | H22 | 179.9° | 63.9° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
