8FD
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 | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.36Å | 1.39Å | Aromatic |
| C05 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| N28 | C27 | trip | 1.14Å | 1.16Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C27 | C23 | sing | 1.43Å | 1.29Å | |
| C10 | N01 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.36Å | 1.39Å | Aromatic |
| C08 | C12 | sing | 1.51Å | 1.51Å | |
| O13 | C21 | sing | 1.36Å | 1.37Å | |
| O13 | C12 | sing | 1.43Å | 1.42Å | |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C31 | sing | 1.51Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C32 | N34 | sing | 1.47Å | 1.48Å | |
| C35 | N34 | sing | 1.47Å | 1.47Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C31 | H2 | sing | 1.09Å | 1.10Å | |
| C31 | H3 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C33 | H5 | sing | 1.09Å | 1.10Å | |
| C33 | H6 | sing | 1.09Å | 1.10Å | |
| C33 | H7 | sing | 1.09Å | 1.10Å | |
| N34 | H8 | sing | 1.01Å | 1.00Å | |
| C35 | H10 | sing | 1.09Å | 1.10Å | |
| C35 | H11 | sing | 1.09Å | 1.10Å | |
| C35 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C06 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C03 | H23 | sing | 1.08Å | 1.08Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C04 | C03 | 120.4° | 120.9° |
| C11 | C04 | C05 | 120.3° | 120.8° |
| C04 | C11 | H20 | 109.5° | 109.5° |
| C04 | C11 | H21 | 109.5° | 109.5° |
| C04 | C11 | H22 | 109.5° | 109.4° |
| C03 | C04 | C05 | 119.2° | 118.3° |
| C04 | C03 | C02 | 119.4° | 119.9° |
| C04 | C03 | H23 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.1° | 121.3° |
| C04 | C05 | C10 | 119.8° | 119.1° |
| C03 | C02 | N02 | 120.0° | 119.2° |
| C03 | C02 | N01 | 120.3° | 121.5° |
| C02 | C03 | H23 | 120.3° | 120.1° |
| C05 | C06 | C07 | 119.9° | 119.7° |
| C06 | C05 | C10 | 120.1° | 119.6° |
| C05 | C06 | H19 | 120.0° | 120.2° |
| C06 | C07 | C08 | 120.1° | 120.8° |
| C06 | C07 | H18 | 119.9° | 119.6° |
| C07 | C06 | H19 | 120.1° | 120.2° |
| C05 | C10 | N01 | 119.9° | 119.9° |
| C05 | C10 | C09 | 120.0° | 119.1° |
| N28 | C27 | C23 | 178.1° | 179.9° |
| C07 | C08 | C09 | 120.0° | 121.0° |
| C07 | C08 | C12 | 119.1° | 119.5° |
| C08 | C07 | H18 | 119.9° | 119.6° |
| N02 | C02 | N01 | 119.7° | 119.3° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N02 | H25 | 109.5° | 119.9° |
| C02 | N01 | C10 | 121.3° | 121.3° |
| C27 | C23 | C22 | 118.7° | 120.2° |
| C27 | C23 | C24 | 121.6° | 120.1° |
| N01 | C10 | C09 | 120.1° | 121.0° |
| C10 | C09 | C08 | 119.9° | 119.8° |
| C10 | C09 | H17 | 120.0° | 120.1° |
| C23 | C22 | C21 | 120.2° | 119.8° |
| C22 | C23 | C24 | 119.7° | 119.7° |
| C23 | C22 | H13 | 119.9° | 120.1° |
| C22 | C21 | O13 | 118.6° | 119.9° |
| C22 | C21 | C26 | 120.1° | 120.1° |
| C21 | C22 | H13 | 119.9° | 120.2° |
| C09 | C08 | C12 | 120.9° | 119.5° |
| C08 | C09 | H17 | 120.0° | 120.1° |
| C08 | C12 | O13 | 106.3° | 109.5° |
| C08 | C12 | H15 | 110.3° | 109.5° |
| C08 | C12 | H16 | 110.3° | 109.5° |
| C21 | O13 | C12 | 123.5° | 117.0° |
| O13 | C21 | C26 | 121.3° | 120.0° |
| O13 | C12 | H15 | 110.3° | 109.5° |
| O13 | C12 | H16 | 110.3° | 109.4° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C23 | C24 | H1 | 119.8° | 120.0° |
| C21 | C26 | C25 | 119.6° | 120.3° |
| C21 | C26 | H14 | 120.2° | 119.8° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| C24 | C25 | C31 | 119.6° | 119.9° |
| C25 | C24 | H1 | 119.8° | 120.0° |
| C26 | C25 | C31 | 120.4° | 119.9° |
| C25 | C26 | H14 | 120.2° | 119.9° |
| C25 | C31 | C32 | 110.8° | 109.5° |
| C25 | C31 | H2 | 109.1° | 109.5° |
| C25 | C31 | H3 | 109.1° | 109.4° |
| C33 | C32 | C31 | 111.5° | 109.5° |
| C33 | C32 | N34 | 109.7° | 109.5° |
| C33 | C32 | H4 | 108.7° | 109.5° |
| C32 | C33 | H5 | 109.5° | 109.5° |
| C32 | C33 | H6 | 109.5° | 109.4° |
| C32 | C33 | H7 | 109.5° | 109.5° |
| C31 | C32 | N34 | 108.9° | 109.5° |
| C32 | C31 | H2 | 109.1° | 109.5° |
| C32 | C31 | H3 | 109.1° | 109.5° |
| C31 | C32 | H4 | 108.7° | 109.5° |
| C32 | N34 | C35 | 110.2° | 111.0° |
| N34 | C32 | H4 | 109.3° | 109.5° |
| C32 | N34 | H8 | 109.3° | 111.0° |
| C35 | N34 | H8 | 109.3° | 111.0° |
| N34 | C35 | H10 | 109.5° | 109.5° |
| N34 | C35 | H11 | 109.5° | 109.5° |
| N34 | C35 | H12 | 109.5° | 109.5° |
| H2 | C31 | H3 | 109.5° | 109.4° |
| H5 | C33 | H6 | 109.5° | 109.5° |
| H5 | C33 | H7 | 109.5° | 109.5° |
| H6 | C33 | H7 | 109.5° | 109.4° |
| H10 | C35 | H11 | 109.5° | 109.4° |
| H10 | C35 | H12 | 109.5° | 109.5° |
| H11 | C35 | H12 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| H20 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H24 | N02 | H25 | 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° | 179.9° |
| C11 | C04 | C03 | C02 | 179.8° | 180.0° |
| C11 | C04 | C05 | C06 | 0.5° | 0.0° |
| C11 | C04 | C05 | C10 | 179.7° | 179.7° |
| C04 | C11 | H20 | H21 | 120.0° | 120.0° |
| C04 | C11 | H20 | H22 | 120.0° | 120.0° |
| C04 | C11 | H21 | H22 | 120.0° | 120.0° |
| C11 | C04 | C03 | H23 | 0.2° | 0.1° |
| C04 | C03 | C02 | H23 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C03 | C04 | C05 | C10 | 0.2° | 0.2° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 0.0° | 0.0° |
| C03 | C04 | C11 | H20 | 89.9° | 90.0° |
| C03 | C04 | C11 | H21 | 150.1° | 150.0° |
| C03 | C04 | C11 | H22 | 30.1° | 30.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C05 | C06 | C10 | 179.9° | 179.7° |
| C04 | C05 | C06 | C07 | 180.0° | 179.9° |
| C04 | C05 | C10 | N01 | 0.2° | 0.6° |
| C04 | C05 | C10 | C09 | 179.6° | 179.7° |
| C04 | C05 | C06 | H19 | 0.0° | 0.3° |
| C05 | C04 | C11 | H20 | 89.9° | 90.1° |
| C05 | C04 | C11 | H21 | 30.1° | 30.0° |
| C05 | C04 | C11 | H22 | 150.1° | 150.0° |
| C05 | C04 | C03 | H23 | 179.9° | 180.0° |
| C03 | C02 | N02 | N01 | 179.9° | 180.0° |
| C03 | C02 | N01 | C10 | 0.1° | 0.3° |
| C03 | C02 | N02 | H24 | 179.9° | 0.0° |
| C03 | C02 | N02 | H25 | 59.8° | 180.0° |
| C05 | C06 | C07 | H19 | 180.0° | 179.6° |
| C05 | C06 | C07 | C08 | 0.0° | 0.1° |
| C06 | C05 | C10 | N01 | 179.7° | 179.7° |
| C06 | C05 | C10 | C09 | 0.5° | 0.5° |
| C05 | C06 | C07 | H18 | 179.9° | 180.0° |
| C07 | C06 | C05 | C10 | 0.2° | 0.3° |
| C06 | C07 | C08 | H18 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.0° |
| C06 | C07 | C08 | C12 | 179.2° | 179.8° |
| C05 | C10 | N01 | C02 | 0.0° | 0.6° |
| C05 | C10 | N01 | C09 | 179.8° | 179.2° |
| C05 | C10 | C09 | C08 | 0.6° | 0.5° |
| C05 | C10 | C09 | H17 | 179.4° | 179.4° |
| C10 | C05 | C06 | H19 | 179.8° | 179.9° |
| N28 | C27 | C23 | C22 | 119.0° | 23.5° |
| N28 | C27 | C23 | C24 | 61.0° | 156.2° |
| C07 | C08 | C09 | C10 | 0.4° | 0.2° |
| C07 | C08 | C09 | C12 | 179.0° | 179.8° |
| C07 | C08 | C12 | O13 | 37.3° | 90.3° |
| C07 | C08 | C12 | H15 | 156.8° | 149.7° |
| C07 | C08 | C12 | H16 | 82.2° | 29.7° |
| C07 | C08 | C09 | H17 | 179.6° | 179.7° |
| C08 | C07 | C06 | H19 | 180.0° | 179.7° |
| N02 | C02 | N01 | C10 | 179.9° | 179.7° |
| N02 | C02 | C03 | H23 | 0.1° | 0.0° |
| C02 | N02 | H24 | H25 | 120.0° | 180.0° |
| C02 | N01 | C10 | C09 | 179.8° | 179.8° |
| N01 | C02 | C03 | H23 | 179.9° | 180.0° |
| N01 | C02 | N02 | H24 | 0.0° | 180.0° |
| N01 | C02 | N02 | H25 | 120.0° | 0.0° |
| C27 | C23 | C22 | C24 | 180.0° | 179.7° |
| C27 | C23 | C22 | C21 | 180.0° | 180.0° |
| C27 | C23 | C24 | C25 | 179.7° | 180.0° |
| C27 | C23 | C24 | H1 | 0.3° | 0.1° |
| C27 | C23 | C22 | H13 | 0.0° | 0.0° |
| N01 | C10 | C09 | C08 | 179.6° | 179.6° |
| N01 | C10 | C09 | H17 | 0.4° | 0.2° |
| C10 | C09 | C08 | H17 | 180.0° | 179.9° |
| C10 | C09 | C08 | C12 | 179.5° | 180.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | O13 | 179.8° | 180.0° |
| C23 | C22 | C21 | C26 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.3° |
| C22 | C23 | C24 | H1 | 179.6° | 179.8° |
| C22 | C21 | O13 | C26 | 179.6° | 180.0° |
| C22 | C21 | O13 | C12 | 158.8° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.3° |
| C22 | C21 | C26 | C25 | 0.1° | 0.2° |
| C22 | C21 | C26 | H14 | 179.9° | 180.0° |
| C09 | C08 | C12 | O13 | 141.8° | 90.0° |
| C09 | C08 | C12 | H15 | 22.3° | 30.0° |
| C09 | C08 | C12 | H16 | 98.7° | 150.1° |
| C09 | C08 | C07 | H18 | 179.9° | 180.0° |
| C08 | C12 | O13 | C21 | 172.5° | 180.0° |
| C08 | C12 | O13 | H15 | 119.5° | 120.0° |
| C08 | C12 | O13 | H16 | 119.5° | 120.0° |
| C08 | C12 | H15 | H16 | 121.5° | 120.0° |
| C12 | C08 | C09 | H17 | 0.5° | 0.1° |
| C12 | C08 | C07 | H18 | 0.9° | 0.3° |
| O13 | C21 | C26 | C25 | 179.7° | 179.7° |
| O13 | C21 | C22 | H13 | 0.2° | 0.1° |
| O13 | C21 | C26 | H14 | 0.3° | 0.0° |
| C21 | O13 | C12 | H15 | 53.0° | 60.0° |
| C21 | O13 | C12 | H16 | 68.0° | 60.0° |
| C12 | O13 | C21 | C26 | 21.7° | 180.0° |
| O13 | C12 | H15 | H16 | 121.5° | 119.9° |
| C23 | C24 | C25 | H1 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C23 | C24 | C25 | C31 | 179.8° | 179.9° |
| C24 | C23 | C22 | H13 | 180.0° | 179.8° |
| C21 | C26 | C25 | C24 | 0.2° | 0.2° |
| C21 | C26 | C25 | H14 | 180.0° | 179.7° |
| C21 | C26 | C25 | C31 | 179.6° | 179.7° |
| C26 | C21 | C22 | H13 | 179.8° | 180.0° |
| C24 | C25 | C26 | C31 | 179.4° | 179.9° |
| C24 | C25 | C31 | C32 | 98.3° | 89.9° |
| C24 | C25 | C31 | H2 | 141.5° | 150.0° |
| C24 | C25 | C31 | H3 | 21.9° | 30.1° |
| C24 | C25 | C26 | H14 | 179.8° | 180.0° |
| C26 | C25 | C31 | C32 | 82.3° | 90.0° |
| C26 | C25 | C24 | H1 | 179.6° | 180.0° |
| C26 | C25 | C31 | H2 | 37.8° | 30.1° |
| C26 | C25 | C31 | H3 | 157.5° | 150.0° |
| C25 | C31 | C32 | C33 | 70.7° | 175.0° |
| C25 | C31 | C32 | H2 | 120.2° | 120.0° |
| C25 | C31 | C32 | H3 | 120.2° | 120.0° |
| C25 | C31 | C32 | N34 | 168.2° | 65.0° |
| C31 | C25 | C24 | H1 | 0.2° | 0.1° |
| C25 | C31 | H2 | H3 | 119.4° | 119.9° |
| C25 | C31 | C32 | H4 | 49.1° | 55.0° |
| C31 | C25 | C26 | H14 | 0.4° | 0.1° |
| C33 | C32 | C31 | N34 | 121.2° | 120.0° |
| C33 | C32 | C31 | H4 | 119.8° | 120.0° |
| C33 | C32 | N34 | H4 | 119.1° | 120.0° |
| C33 | C32 | N34 | C35 | 54.7° | 85.0° |
| C33 | C32 | C31 | H2 | 169.1° | 65.0° |
| C33 | C32 | C31 | H3 | 49.5° | 55.0° |
| C32 | C33 | H5 | H6 | 120.0° | 120.0° |
| C32 | C33 | H5 | H7 | 120.0° | 120.0° |
| C32 | C33 | H6 | H7 | 120.0° | 119.9° |
| C33 | C32 | N34 | H8 | 174.9° | 151.1° |
| C31 | C32 | N34 | H4 | 118.6° | 120.0° |
| C31 | C32 | N34 | C35 | 177.0° | 155.0° |
| C32 | C31 | H2 | H3 | 119.4° | 120.0° |
| C31 | C32 | C33 | H5 | 180.0° | 180.0° |
| C31 | C32 | C33 | H6 | 60.0° | 60.0° |
| C31 | C32 | C33 | H7 | 60.0° | 60.0° |
| C31 | C32 | N34 | H8 | 62.8° | 31.1° |
| C32 | N34 | C35 | H8 | 120.1° | 124.0° |
| N34 | C32 | C31 | H2 | 48.0° | 55.0° |
| N34 | C32 | C31 | H3 | 71.7° | 175.0° |
| N34 | C32 | C33 | H5 | 59.3° | 60.0° |
| N34 | C32 | C33 | H6 | 60.8° | 60.1° |
| N34 | C32 | C33 | H7 | 179.3° | 180.0° |
| C32 | N34 | C35 | H10 | 180.0° | 59.9° |
| C32 | N34 | C35 | H11 | 60.0° | 60.0° |
| C32 | N34 | C35 | H12 | 60.0° | 180.0° |
| C35 | N34 | C32 | H4 | 64.4° | 35.0° |
| N34 | C35 | H10 | H11 | 120.0° | 120.0° |
| N34 | C35 | H10 | H12 | 120.0° | 120.1° |
| N34 | C35 | H11 | H12 | 120.0° | 120.0° |
| H2 | C31 | C32 | H4 | 71.1° | 175.0° |
| H3 | C31 | C32 | H4 | 169.3° | 65.0° |
| H4 | C32 | C33 | H5 | 60.2° | 60.0° |
| H4 | C32 | C33 | H6 | 179.7° | 180.0° |
| H4 | C32 | C33 | H7 | 59.8° | 60.0° |
| H4 | C32 | N34 | H8 | 55.7° | 88.9° |
| H5 | C33 | H6 | H7 | 120.0° | 120.1° |
| H8 | N34 | C35 | H10 | 59.9° | 176.1° |
| H8 | N34 | C35 | H11 | 179.9° | 64.0° |
| H8 | N34 | C35 | H12 | 60.1° | 56.0° |
| H10 | C35 | H11 | H12 | 120.0° | 120.0° |
| H18 | C07 | C06 | H19 | 0.1° | 0.4° |
| H20 | C11 | H21 | H22 | 120.0° | 120.0° |
