8J4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.36Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.39Å | 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 | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.51Å | |
| O12 | C11 | sing | 1.43Å | 1.42Å | |
| O12 | C21 | sing | 1.36Å | 1.36Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C29 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.51Å | |
| C29 | N30 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.51Å | |
| N30 | C31 | sing | 1.47Å | 1.47Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| N02 | H3 | sing | 0.97Å | 1.00Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| N30 | H14 | sing | 1.01Å | 1.00Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 118.9° | 118.3° |
| C04 | C03 | C02 | 120.5° | 119.9° |
| C04 | C03 | H5 | 119.8° | 120.1° |
| C03 | C04 | H6 | 120.5° | 120.9° |
| C04 | C05 | C06 | 121.5° | 121.2° |
| C04 | C05 | C10 | 118.9° | 119.1° |
| C05 | C04 | H6 | 120.6° | 120.8° |
| C03 | C02 | N02 | 122.0° | 119.2° |
| C03 | C02 | N01 | 119.2° | 121.5° |
| C02 | C03 | H5 | 119.8° | 120.1° |
| C05 | C06 | C07 | 119.7° | 119.6° |
| C06 | C05 | C10 | 119.6° | 119.6° |
| C05 | C06 | H7 | 120.2° | 120.2° |
| C06 | C07 | C08 | 120.1° | 120.8° |
| C07 | C06 | H7 | 120.1° | 120.2° |
| C06 | C07 | H8 | 119.9° | 119.6° |
| C05 | C10 | N01 | 120.9° | 119.9° |
| C05 | C10 | C09 | 120.6° | 119.1° |
| N02 | C02 | N01 | 118.8° | 119.3° |
| C02 | N02 | H3 | 109.5° | 120.0° |
| C02 | N02 | H4 | 109.4° | 120.0° |
| C02 | N01 | C10 | 121.8° | 121.3° |
| C07 | C08 | C09 | 119.8° | 121.0° |
| C07 | C08 | C11 | 122.9° | 119.5° |
| C08 | C07 | H8 | 120.0° | 119.6° |
| N01 | C10 | C09 | 118.5° | 121.0° |
| C10 | C09 | C08 | 120.1° | 119.8° |
| C10 | C09 | H9 | 119.9° | 120.1° |
| C09 | C08 | C11 | 117.2° | 119.5° |
| C08 | C09 | H9 | 119.9° | 120.1° |
| C08 | C11 | O12 | 113.3° | 109.4° |
| C08 | C11 | H1 | 108.5° | 109.4° |
| C08 | C11 | H2 | 108.5° | 109.5° |
| C11 | O12 | C21 | 116.7° | 116.9° |
| O12 | C11 | H1 | 108.5° | 109.5° |
| O12 | C11 | H2 | 108.5° | 109.5° |
| O12 | C21 | C22 | 119.0° | 120.1° |
| O12 | C21 | C26 | 120.4° | 120.1° |
| C22 | C21 | C26 | 120.6° | 119.8° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C21 | C26 | C25 | 119.1° | 120.0° |
| C21 | C26 | H10 | 120.4° | 120.0° |
| C22 | C23 | C29 | 120.2° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.1° |
| C23 | C22 | H11 | 120.0° | 120.0° |
| C26 | C25 | C24 | 120.7° | 120.0° |
| C26 | C25 | C27 | 119.4° | 120.0° |
| C25 | C26 | H10 | 120.4° | 120.0° |
| C29 | C23 | C24 | 120.1° | 119.9° |
| C23 | C29 | N30 | 108.1° | 109.5° |
| C23 | C29 | H12 | 109.8° | 109.5° |
| C23 | C29 | H13 | 109.8° | 109.5° |
| C23 | C24 | C25 | 119.9° | 120.1° |
| C23 | C24 | H19 | 120.0° | 119.9° |
| C24 | C25 | C27 | 119.9° | 120.0° |
| C25 | C24 | H19 | 120.1° | 120.0° |
| C25 | C27 | C28 | 109.9° | 109.5° |
| C25 | C27 | H20 | 109.4° | 109.5° |
| C25 | C27 | H21 | 109.4° | 109.5° |
| C29 | N30 | C31 | 110.0° | 111.0° |
| N30 | C29 | H12 | 109.8° | 109.5° |
| N30 | C29 | H13 | 109.8° | 109.4° |
| C29 | N30 | H14 | 109.3° | 111.0° |
| C28 | C27 | H20 | 109.4° | 109.5° |
| C28 | C27 | H21 | 109.4° | 109.5° |
| C27 | C28 | H22 | 109.5° | 109.5° |
| C27 | C28 | H23 | 109.5° | 109.5° |
| C27 | C28 | H24 | 109.5° | 109.5° |
| C31 | N30 | H14 | 109.3° | 111.0° |
| N30 | C31 | H16 | 109.5° | 109.4° |
| N30 | C31 | H17 | 109.5° | 109.5° |
| N30 | C31 | H18 | 109.5° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | N02 | H4 | 109.5° | 120.0° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H16 | C31 | H17 | 109.4° | 109.5° |
| H16 | C31 | H18 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.4° | 109.4° |
| H22 | C28 | H23 | 109.4° | 109.4° |
| H22 | C28 | H24 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H6 | 180.0° | 179.2° |
| C04 | C03 | C02 | H5 | 180.0° | 179.5° |
| C03 | C04 | C05 | C06 | 179.9° | 179.5° |
| C03 | C04 | C05 | C10 | 0.4° | 0.5° |
| C04 | C03 | C02 | N02 | 179.3° | 179.5° |
| C04 | C03 | C02 | N01 | 1.4° | 0.6° |
| C05 | C04 | C03 | C02 | 1.0° | 0.8° |
| C04 | C05 | C06 | C10 | 179.7° | 180.0° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C04 | C05 | C10 | N01 | 0.4° | 0.0° |
| C04 | C05 | C10 | C09 | 179.8° | 179.7° |
| C05 | C04 | C03 | H5 | 179.0° | 179.7° |
| C04 | C05 | C06 | H7 | 0.3° | 0.0° |
| C03 | C02 | N02 | N01 | 179.3° | 180.0° |
| C03 | C02 | N01 | C10 | 1.4° | 0.0° |
| C03 | C02 | N02 | H3 | 179.3° | 179.9° |
| C03 | C02 | N02 | H4 | 59.3° | 0.0° |
| C02 | C03 | C04 | H6 | 179.0° | 180.0° |
| C05 | C06 | C07 | H7 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C06 | C05 | C10 | N01 | 179.9° | 180.0° |
| C06 | C05 | C10 | C09 | 0.5° | 0.3° |
| C06 | C05 | C04 | H6 | 0.1° | 0.3° |
| C05 | C06 | C07 | H8 | 179.5° | 180.0° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C06 | C07 | C08 | H8 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.6° | 0.4° |
| C06 | C07 | C08 | C11 | 179.4° | 180.0° |
| C05 | C10 | N01 | C02 | 0.9° | 0.2° |
| C05 | C10 | N01 | C09 | 179.4° | 179.7° |
| C05 | C10 | C09 | C08 | 0.4° | 0.6° |
| C10 | C05 | C04 | H6 | 179.6° | 179.7° |
| C10 | C05 | C06 | H7 | 179.9° | 180.0° |
| C05 | C10 | C09 | H9 | 179.7° | 179.7° |
| N02 | C02 | N01 | C10 | 179.3° | 180.0° |
| C02 | N02 | H3 | H4 | 120.0° | 179.9° |
| N02 | C02 | C03 | H5 | 0.7° | 0.0° |
| C02 | N01 | C10 | C09 | 179.7° | 180.0° |
| N01 | C02 | N02 | H3 | 0.0° | 0.0° |
| N01 | C02 | N02 | H4 | 120.0° | 179.9° |
| N01 | C02 | C03 | H5 | 178.5° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.7° |
| C07 | C08 | C09 | C11 | 180.0° | 179.7° |
| C07 | C08 | C11 | O12 | 5.6° | 90.0° |
| C07 | C08 | C11 | H1 | 126.1° | 150.0° |
| C07 | C08 | C11 | H2 | 115.0° | 30.0° |
| C08 | C07 | C06 | H7 | 179.5° | 180.0° |
| C07 | C08 | C09 | H9 | 179.8° | 179.7° |
| N01 | C10 | C09 | C08 | 179.8° | 179.7° |
| N01 | C10 | C09 | H9 | 0.2° | 0.0° |
| C10 | C09 | C08 | H9 | 180.0° | 179.7° |
| C10 | C09 | C08 | C11 | 179.8° | 179.7° |
| C09 | C08 | C11 | O12 | 174.4° | 89.7° |
| C09 | C08 | C11 | H1 | 53.8° | 30.3° |
| C09 | C08 | C11 | H2 | 65.0° | 150.3° |
| C09 | C08 | C07 | H8 | 179.4° | 179.7° |
| C08 | C11 | O12 | H1 | 120.6° | 119.9° |
| C08 | C11 | O12 | H2 | 120.6° | 120.0° |
| C08 | C11 | O12 | C21 | 173.5° | 180.0° |
| C08 | C11 | H1 | H2 | 118.3° | 120.0° |
| C11 | C08 | C07 | H8 | 0.6° | 0.0° |
| C11 | C08 | C09 | H9 | 0.2° | 0.0° |
| C11 | O12 | C21 | C22 | 40.7° | 0.1° |
| C11 | O12 | C21 | C26 | 139.0° | 179.7° |
| O12 | C11 | H1 | H2 | 118.2° | 120.1° |
| O12 | C21 | C22 | C26 | 179.7° | 179.6° |
| O12 | C21 | C22 | C23 | 179.5° | 180.0° |
| O12 | C21 | C26 | C25 | 179.9° | 180.0° |
| C21 | O12 | C11 | H1 | 65.9° | 60.1° |
| C21 | O12 | C11 | H2 | 52.9° | 60.0° |
| O12 | C21 | C26 | H10 | 0.1° | 0.1° |
| O12 | C21 | C22 | H11 | 0.5° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C22 | C21 | C26 | C25 | 0.2° | 0.4° |
| C21 | C22 | C23 | C29 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C22 | C21 | C26 | H10 | 179.8° | 179.7° |
| C26 | C21 | C22 | C23 | 0.2° | 0.4° |
| C21 | C26 | C25 | H10 | 180.0° | 179.9° |
| C21 | C26 | C25 | C24 | 0.4° | 0.1° |
| C21 | C26 | C25 | C27 | 179.8° | 180.0° |
| C26 | C21 | C22 | H11 | 179.8° | 179.7° |
| C22 | C23 | C29 | C24 | 179.7° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C22 | C23 | C29 | N30 | 122.9° | 90.0° |
| C22 | C23 | C29 | H12 | 117.2° | 150.0° |
| C22 | C23 | C29 | H13 | 3.2° | 29.9° |
| C22 | C23 | C24 | H19 | 179.9° | 180.0° |
| C26 | C25 | C24 | C23 | 0.3° | 0.2° |
| C26 | C25 | C24 | C27 | 179.8° | 180.0° |
| C26 | C25 | C27 | C28 | 161.0° | 90.0° |
| C26 | C25 | C24 | H19 | 179.7° | 180.0° |
| C26 | C25 | C27 | H20 | 40.9° | 150.0° |
| C26 | C25 | C27 | H21 | 79.0° | 30.0° |
| C29 | C23 | C24 | C25 | 179.8° | 179.7° |
| C23 | C29 | N30 | H12 | 119.8° | 120.0° |
| C23 | C29 | N30 | H13 | 119.8° | 120.0° |
| C23 | C29 | N30 | C31 | 139.2° | 180.0° |
| C29 | C23 | C22 | H11 | 0.1° | 0.0° |
| C23 | C29 | H12 | H13 | 120.6° | 120.1° |
| C23 | C29 | N30 | H14 | 100.7° | 56.0° |
| C29 | C23 | C24 | H19 | 0.1° | 0.1° |
| C23 | C24 | C25 | H19 | 180.0° | 179.8° |
| C23 | C24 | C25 | C27 | 179.9° | 179.8° |
| C24 | C23 | C29 | N30 | 57.3° | 90.0° |
| C24 | C23 | C22 | H11 | 179.6° | 179.9° |
| C24 | C23 | C29 | H12 | 62.5° | 30.0° |
| C24 | C23 | C29 | H13 | 177.1° | 150.0° |
| C24 | C25 | C27 | C28 | 18.8° | 90.0° |
| C24 | C25 | C26 | H10 | 179.6° | 180.0° |
| C24 | C25 | C27 | H20 | 138.9° | 30.0° |
| C24 | C25 | C27 | H21 | 101.2° | 150.0° |
| C25 | C27 | C28 | H20 | 120.1° | 120.1° |
| C25 | C27 | C28 | H21 | 120.1° | 120.0° |
| C27 | C25 | C26 | H10 | 0.2° | 0.0° |
| C27 | C25 | C24 | H19 | 0.1° | 0.0° |
| C25 | C27 | H20 | H21 | 119.8° | 120.0° |
| C25 | C27 | C28 | H22 | 180.0° | 179.9° |
| C25 | C27 | C28 | H23 | 60.0° | 60.0° |
| C25 | C27 | C28 | H24 | 60.0° | 60.0° |
| C29 | N30 | C31 | H14 | 120.1° | 123.9° |
| N30 | C29 | H12 | H13 | 120.6° | 120.0° |
| C29 | N30 | C31 | H16 | 180.0° | 180.0° |
| C29 | N30 | C31 | H17 | 60.0° | 60.0° |
| C29 | N30 | C31 | H18 | 60.0° | 60.0° |
| C28 | C27 | H20 | H21 | 119.8° | 120.0° |
| C27 | C28 | H22 | H23 | 120.0° | 119.9° |
| C27 | C28 | H22 | H24 | 120.0° | 120.0° |
| C27 | C28 | H23 | H24 | 120.0° | 120.0° |
| C31 | N30 | C29 | H12 | 19.4° | 60.0° |
| C31 | N30 | C29 | H13 | 101.0° | 60.0° |
| N30 | C31 | H16 | H17 | 120.0° | 120.0° |
| N30 | C31 | H16 | H18 | 120.0° | 120.0° |
| N30 | C31 | H17 | H18 | 120.0° | 120.0° |
| H5 | C03 | C04 | H6 | 1.0° | 0.6° |
| H7 | C06 | C07 | H8 | 0.5° | 0.0° |
| H12 | C29 | N30 | H14 | 139.5° | 176.0° |
| H13 | C29 | N30 | H14 | 19.1° | 64.0° |
| H14 | N30 | C31 | H16 | 59.9° | 56.0° |
| H14 | N30 | C31 | H17 | 179.9° | 176.1° |
| H14 | N30 | C31 | H18 | 60.1° | 63.9° |
| H16 | C31 | H17 | H18 | 120.0° | 120.0° |
| H20 | C27 | C28 | H22 | 59.9° | 60.0° |
| H20 | C27 | C28 | H23 | 179.9° | 179.9° |
| H20 | C27 | C28 | H24 | 60.1° | 60.1° |
| H21 | C27 | C28 | H22 | 59.9° | 59.9° |
| H21 | C27 | C28 | H23 | 60.1° | 60.0° |
| H21 | C27 | C28 | H24 | 179.9° | 180.0° |
| H22 | C28 | H23 | H24 | 120.0° | 120.1° |
