8J7
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 | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
| C05 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C21 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| N28 | C27 | sing | 1.47Å | 1.47Å | |
| N28 | C29 | sing | 1.47Å | 1.47Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| C03 | H19 | sing | 1.08Å | 1.08Å | |
| C06 | H20 | sing | 1.08Å | 1.08Å | |
| C07 | H21 | sing | 1.08Å | 1.08Å | |
| C09 | H22 | sing | 1.08Å | 1.08Å | |
| N28 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 119.3° | 120.8° |
| C11 | C04 | C05 | 122.0° | 120.8° |
| C04 | C11 | H1 | 109.5° | 109.5° |
| C04 | C11 | H2 | 109.5° | 109.5° |
| C04 | C11 | H3 | 109.5° | 109.5° |
| C03 | C04 | C05 | 118.7° | 118.3° |
| C04 | C03 | C02 | 119.9° | 119.9° |
| C04 | C03 | H19 | 120.1° | 120.1° |
| C04 | C05 | C06 | 121.2° | 121.3° |
| C04 | C05 | C10 | 119.7° | 119.1° |
| C03 | C02 | N02 | 120.1° | 119.3° |
| C03 | C02 | N01 | 120.5° | 121.5° |
| C02 | C03 | H19 | 120.0° | 120.0° |
| C05 | C06 | C07 | 120.3° | 119.6° |
| C06 | C05 | C10 | 119.1° | 119.6° |
| C05 | C06 | H20 | 119.9° | 120.2° |
| C06 | C07 | C08 | 120.3° | 120.8° |
| C07 | C06 | H20 | 119.8° | 120.2° |
| C06 | C07 | H21 | 119.9° | 119.6° |
| C05 | C10 | N01 | 120.1° | 119.9° |
| C05 | C10 | C09 | 120.7° | 119.1° |
| N02 | C02 | N01 | 119.4° | 119.3° |
| C02 | N02 | H17 | 109.5° | 120.0° |
| C02 | N02 | H18 | 109.5° | 120.0° |
| C02 | N01 | C10 | 121.0° | 121.3° |
| C07 | C08 | C09 | 119.6° | 121.0° |
| C07 | C08 | C12 | 120.3° | 119.5° |
| C08 | C07 | H21 | 119.8° | 119.6° |
| N01 | C10 | C09 | 119.1° | 121.0° |
| C10 | C09 | C08 | 120.0° | 119.7° |
| C10 | C09 | H22 | 120.0° | 120.1° |
| C09 | C08 | C12 | 120.0° | 119.5° |
| C08 | C09 | H22 | 120.0° | 120.1° |
| C08 | C12 | C13 | 109.9° | 109.5° |
| C08 | C12 | H4 | 109.4° | 109.5° |
| C08 | C12 | H5 | 109.4° | 109.5° |
| C12 | C13 | C21 | 111.1° | 109.4° |
| C13 | C12 | H4 | 109.4° | 109.4° |
| C13 | C12 | H5 | 109.3° | 109.5° |
| C12 | C13 | H6 | 109.1° | 109.5° |
| C12 | C13 | H7 | 109.1° | 109.5° |
| C13 | C21 | C22 | 121.0° | 120.0° |
| C13 | C21 | C26 | 120.5° | 120.0° |
| C21 | C13 | H6 | 109.1° | 109.4° |
| C21 | C13 | H7 | 109.0° | 109.5° |
| C21 | C22 | C23 | 121.2° | 120.0° |
| C22 | C21 | C26 | 118.5° | 120.0° |
| C21 | C22 | H8 | 119.4° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | H8 | 119.4° | 120.0° |
| C22 | C23 | H9 | 120.1° | 120.0° |
| C21 | C26 | C25 | 120.4° | 120.0° |
| C21 | C26 | H11 | 119.8° | 120.0° |
| C23 | C24 | C25 | 119.1° | 120.0° |
| C24 | C23 | H9 | 120.1° | 120.0° |
| C23 | C24 | H10 | 120.4° | 120.0° |
| C26 | C25 | C24 | 121.0° | 120.0° |
| C26 | C25 | C27 | 118.7° | 120.0° |
| C25 | C26 | H11 | 119.9° | 120.0° |
| C24 | C25 | C27 | 120.4° | 120.0° |
| C25 | C24 | H10 | 120.4° | 120.0° |
| C25 | C27 | N28 | 107.4° | 109.5° |
| C25 | C27 | H12 | 110.0° | 109.5° |
| C25 | C27 | H13 | 110.0° | 109.5° |
| C27 | N28 | C29 | 109.5° | 111.0° |
| N28 | C27 | H12 | 110.0° | 109.4° |
| N28 | C27 | H13 | 110.0° | 109.5° |
| C27 | N28 | H23 | 109.4° | 111.0° |
| N28 | C29 | H14 | 109.5° | 109.5° |
| N28 | C29 | H15 | 109.5° | 109.4° |
| N28 | C29 | H16 | 109.5° | 109.5° |
| C29 | N28 | H23 | 109.5° | 111.0° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H1 | C11 | H3 | 109.4° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.4° | 109.5° |
| H14 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | N02 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C04 | C03 | C05 | 179.8° | 179.2° |
| C11 | C04 | C03 | C02 | 179.6° | 180.0° |
| C11 | C04 | C05 | C06 | 0.4° | 0.3° |
| C11 | C04 | C05 | C10 | 179.2° | 179.8° |
| C04 | C11 | H1 | H2 | 120.0° | 120.0° |
| C04 | C11 | H1 | H3 | 120.0° | 120.0° |
| C04 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | C04 | C03 | H19 | 0.4° | 0.6° |
| C04 | C03 | C02 | H19 | 180.0° | 179.4° |
| C03 | C04 | C05 | C06 | 179.9° | 179.4° |
| C03 | C04 | C05 | C10 | 0.5° | 0.6° |
| C04 | C03 | C02 | N02 | 179.9° | 179.5° |
| C04 | C03 | C02 | N01 | 0.4° | 0.6° |
| C03 | C04 | C11 | H1 | 89.9° | 90.0° |
| C03 | C04 | C11 | H2 | 150.1° | 150.0° |
| C03 | C04 | C11 | H3 | 30.1° | 30.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.8° |
| C04 | C05 | C06 | C10 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C10 | N01 | 0.3° | 0.0° |
| C04 | C05 | C10 | C09 | 179.9° | 179.7° |
| C05 | C04 | C11 | H1 | 89.9° | 90.8° |
| C05 | C04 | C11 | H2 | 30.1° | 29.2° |
| C05 | C04 | C11 | H3 | 150.1° | 149.1° |
| C05 | C04 | C03 | H19 | 179.8° | 179.8° |
| C04 | C05 | C06 | H20 | 0.0° | 0.0° |
| C03 | C02 | N02 | N01 | 179.5° | 180.0° |
| C03 | C02 | N01 | C10 | 0.7° | 0.0° |
| C03 | C02 | N02 | H17 | 179.5° | 180.0° |
| C03 | C02 | N02 | H18 | 59.5° | 0.1° |
| C05 | C06 | C07 | H20 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C06 | C05 | C10 | N01 | 179.9° | 180.0° |
| C06 | C05 | C10 | C09 | 0.3° | 0.3° |
| C05 | C06 | C07 | H21 | 179.5° | 180.0° |
| C07 | C06 | C05 | C10 | 0.4° | 0.0° |
| C06 | C07 | C08 | H21 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.5° | 0.4° |
| C06 | C07 | C08 | C12 | 179.4° | 180.0° |
| C05 | C10 | N01 | C02 | 0.4° | 0.3° |
| C05 | C10 | N01 | C09 | 179.9° | 179.7° |
| C05 | C10 | C09 | C08 | 0.2° | 0.7° |
| C10 | C05 | C06 | H20 | 179.6° | 180.0° |
| C05 | C10 | C09 | H22 | 179.8° | 179.7° |
| N02 | C02 | N01 | C10 | 179.8° | 180.0° |
| C02 | N02 | H17 | H18 | 120.0° | 179.9° |
| N02 | C02 | C03 | H19 | 0.1° | 0.1° |
| C02 | N01 | C10 | C09 | 179.5° | 180.0° |
| N01 | C02 | N02 | H17 | 0.0° | 0.0° |
| N01 | C02 | N02 | H18 | 120.0° | 180.0° |
| N01 | C02 | C03 | H19 | 179.6° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.7° |
| C07 | C08 | C09 | C12 | 179.9° | 179.6° |
| C07 | C08 | C12 | C13 | 63.3° | 90.0° |
| C07 | C08 | C12 | H4 | 176.6° | 30.0° |
| C07 | C08 | C12 | H5 | 56.7° | 150.0° |
| C08 | C07 | C06 | H20 | 179.5° | 180.0° |
| C07 | C08 | C09 | H22 | 179.7° | 179.7° |
| N01 | C10 | C09 | C08 | 179.9° | 179.6° |
| N01 | C10 | C09 | H22 | 0.1° | 0.1° |
| C10 | C09 | C08 | H22 | 180.0° | 179.6° |
| C10 | C09 | C08 | C12 | 179.5° | 179.7° |
| C09 | C08 | C12 | C13 | 116.5° | 89.6° |
| C09 | C08 | C12 | H4 | 3.6° | 150.4° |
| C09 | C08 | C12 | H5 | 123.4° | 30.4° |
| C09 | C08 | C07 | H21 | 179.5° | 179.6° |
| C08 | C12 | C13 | H4 | 120.1° | 120.0° |
| C08 | C12 | C13 | H5 | 120.1° | 120.0° |
| C08 | C12 | C13 | C21 | 167.5° | 180.0° |
| C08 | C12 | H4 | H5 | 119.8° | 120.0° |
| C08 | C12 | C13 | H6 | 72.3° | 60.0° |
| C08 | C12 | C13 | H7 | 47.2° | 60.0° |
| C12 | C08 | C07 | H21 | 0.6° | 0.0° |
| C12 | C08 | C09 | H22 | 0.5° | 0.1° |
| C12 | C13 | C21 | H6 | 120.3° | 120.0° |
| C12 | C13 | C21 | H7 | 120.3° | 120.0° |
| C12 | C13 | C21 | C22 | 119.2° | 89.7° |
| C12 | C13 | C21 | C26 | 61.3° | 90.0° |
| C13 | C12 | H4 | H5 | 119.8° | 120.0° |
| C12 | C13 | H6 | H7 | 119.2° | 120.0° |
| C13 | C21 | C22 | C26 | 179.5° | 179.7° |
| C13 | C21 | C22 | C23 | 180.0° | 180.0° |
| C13 | C21 | C26 | C25 | 179.9° | 179.8° |
| C21 | C13 | C12 | H4 | 47.4° | 60.0° |
| C21 | C13 | C12 | H5 | 72.4° | 60.0° |
| C21 | C13 | H6 | H7 | 119.2° | 120.0° |
| C13 | C21 | C22 | H8 | 0.0° | 0.1° |
| C13 | C21 | C26 | H11 | 0.1° | 0.0° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | C25 | 0.4° | 0.5° |
| C22 | C21 | C13 | H6 | 1.1° | 150.3° |
| C22 | C21 | C13 | H7 | 120.6° | 30.3° |
| C21 | C22 | C23 | H9 | 179.6° | 179.9° |
| C22 | C21 | C26 | H11 | 179.6° | 179.8° |
| C23 | C22 | C21 | C26 | 0.5° | 0.3° |
| C22 | C23 | C24 | H9 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H10 | 179.8° | 180.0° |
| C21 | C26 | C25 | H11 | 180.0° | 179.7° |
| C21 | C26 | C25 | C24 | 0.2° | 0.5° |
| C21 | C26 | C25 | C27 | 179.7° | 179.7° |
| C26 | C21 | C13 | H6 | 178.4° | 30.0° |
| C26 | C21 | C13 | H7 | 58.9° | 150.0° |
| C26 | C21 | C22 | H8 | 179.5° | 179.8° |
| C23 | C24 | C25 | C26 | 0.0° | 0.2° |
| C23 | C24 | C25 | H10 | 180.0° | 179.9° |
| C23 | C24 | C25 | C27 | 179.6° | 180.0° |
| C24 | C23 | C22 | H8 | 179.6° | 179.9° |
| C26 | C25 | C24 | C27 | 179.6° | 179.8° |
| C26 | C25 | C27 | N28 | 14.1° | 89.8° |
| C26 | C25 | C24 | H10 | 179.9° | 179.8° |
| C26 | C25 | C27 | H12 | 133.8° | 30.1° |
| C26 | C25 | C27 | H13 | 105.6° | 150.2° |
| C24 | C25 | C27 | N28 | 166.3° | 90.0° |
| C25 | C24 | C23 | H9 | 179.8° | 180.0° |
| C24 | C25 | C26 | H11 | 179.9° | 179.8° |
| C24 | C25 | C27 | H12 | 46.6° | 150.0° |
| C24 | C25 | C27 | H13 | 74.0° | 30.0° |
| C25 | C27 | N28 | H12 | 119.7° | 120.0° |
| C25 | C27 | N28 | H13 | 119.7° | 120.0° |
| C25 | C27 | N28 | C29 | 167.7° | 179.9° |
| C27 | C25 | C24 | H10 | 0.4° | 0.1° |
| C27 | C25 | C26 | H11 | 0.3° | 0.0° |
| C25 | C27 | H12 | H13 | 120.9° | 120.1° |
| C25 | C27 | N28 | H23 | 47.7° | 56.0° |
| C27 | N28 | C29 | H23 | 120.0° | 124.0° |
| N28 | C27 | H12 | H13 | 121.0° | 120.0° |
| C27 | N28 | C29 | H14 | 180.0° | 60.0° |
| C27 | N28 | C29 | H15 | 60.0° | 60.0° |
| C27 | N28 | C29 | H16 | 60.0° | 180.0° |
| C29 | N28 | C27 | H12 | 72.6° | 60.0° |
| C29 | N28 | C27 | H13 | 48.1° | 60.0° |
| N28 | C29 | H14 | H15 | 120.0° | 120.0° |
| N28 | C29 | H14 | H16 | 120.0° | 120.0° |
| N28 | C29 | H15 | H16 | 120.0° | 120.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C12 | C13 | H6 | 167.7° | 60.0° |
| H4 | C12 | C13 | H7 | 72.9° | 179.9° |
| H5 | C12 | C13 | H6 | 47.8° | 180.0° |
| H5 | C12 | C13 | H7 | 167.3° | 60.0° |
| H8 | C22 | C23 | H9 | 0.4° | 0.0° |
| H9 | C23 | C24 | H10 | 0.2° | 0.1° |
| H12 | C27 | N28 | H23 | 167.4° | 176.0° |
| H13 | C27 | N28 | H23 | 71.9° | 64.0° |
| H14 | C29 | H15 | H16 | 120.0° | 120.0° |
| H14 | C29 | N28 | H23 | 60.0° | 176.0° |
| H15 | C29 | N28 | H23 | 180.0° | 64.0° |
| H16 | C29 | N28 | H23 | 60.0° | 56.0° |
| H20 | C06 | C07 | H21 | 0.5° | 0.0° |
