4EE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | N15 | sing | 1.29Å | 1.36Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C16 | doub | 1.30Å | 1.35Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C19 | sing | 1.48Å | 1.52Å | |
| C13 | N12 | sing | 1.37Å | 1.50Å | Aromatic |
| C19 | C24 | doub | 1.40Å | 1.47Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | N12 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.76Å | |
| C26 | O25 | sing | 1.43Å | 1.40Å | |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.39Å | |
| N12 | N11 | sing | 1.39Å | 1.39Å | |
| S17 | C18 | sing | 1.81Å | 1.87Å | |
| N11 | C10 | doub | 1.29Å | 1.36Å | |
| C18 | C10 | sing | 1.50Å | 1.52Å | |
| C10 | C07 | sing | 1.47Å | 1.60Å | |
| C07 | C08 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | O03 | sing | 1.36Å | 1.39Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| O03 | C02 | sing | 1.43Å | 1.40Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C09 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | N14 | C13 | 111.8° | 110.1° |
| N14 | N15 | C16 | 108.4° | 109.8° |
| N14 | C13 | C19 | 126.1° | 126.6° |
| N14 | C13 | N12 | 106.4° | 106.9° |
| N15 | C16 | N12 | 110.6° | 107.7° |
| N15 | C16 | S17 | 133.3° | 130.4° |
| C21 | C20 | C19 | 127.4° | 119.9° |
| C20 | C21 | C22 | 119.7° | 120.3° |
| C21 | C20 | H2 | 116.3° | 120.1° |
| C20 | C21 | H3 | 120.1° | 119.9° |
| C20 | C19 | C13 | 127.0° | 120.2° |
| C20 | C19 | C24 | 112.3° | 119.6° |
| C19 | C20 | H2 | 116.3° | 120.0° |
| C21 | C22 | C23 | 117.5° | 120.3° |
| C22 | C21 | H3 | 120.2° | 119.8° |
| C21 | C22 | H4 | 121.2° | 119.9° |
| C19 | C13 | N12 | 127.5° | 126.6° |
| C13 | C19 | C24 | 120.7° | 120.1° |
| C13 | N12 | C16 | 102.8° | 105.5° |
| C13 | N12 | N11 | 130.3° | 131.5° |
| C19 | C24 | C23 | 118.5° | 119.7° |
| C19 | C24 | O25 | 118.0° | 120.1° |
| C22 | C23 | C24 | 124.7° | 120.1° |
| C23 | C22 | H4 | 121.3° | 119.8° |
| C22 | C23 | H20 | 117.7° | 120.0° |
| N12 | C16 | S17 | 116.1° | 121.8° |
| C16 | N12 | N11 | 126.9° | 123.0° |
| C16 | S17 | C18 | 107.5° | 98.4° |
| C26 | O25 | C24 | 116.3° | 117.0° |
| O25 | C26 | H5 | 109.5° | 109.4° |
| O25 | C26 | H6 | 109.5° | 109.4° |
| O25 | C26 | H7 | 109.5° | 109.5° |
| C23 | C24 | O25 | 123.5° | 120.2° |
| C24 | C23 | H20 | 117.7° | 119.9° |
| N12 | N11 | C10 | 125.8° | 122.5° |
| S17 | C18 | C10 | 114.3° | 110.9° |
| S17 | C18 | H18 | 108.2° | 109.2° |
| S17 | C18 | H19 | 108.2° | 109.2° |
| N11 | C10 | C18 | 122.5° | 125.8° |
| N11 | C10 | C07 | 117.8° | 117.1° |
| C18 | C10 | C07 | 117.9° | 117.1° |
| C10 | C18 | H18 | 108.2° | 109.2° |
| C10 | C18 | H19 | 108.3° | 109.2° |
| C10 | C07 | C08 | 121.3° | 120.1° |
| C10 | C07 | C06 | 130.3° | 120.1° |
| C08 | C07 | C06 | 108.4° | 119.8° |
| C07 | C08 | C09 | 125.1° | 119.9° |
| C07 | C08 | H15 | 117.4° | 120.1° |
| C07 | C06 | C05 | 128.9° | 119.9° |
| C07 | C06 | H14 | 115.6° | 120.1° |
| C08 | C09 | C04 | 123.7° | 120.1° |
| C09 | C08 | H15 | 117.5° | 120.1° |
| C08 | C09 | H16 | 118.1° | 119.9° |
| C09 | C04 | C05 | 112.1° | 120.2° |
| C09 | C04 | O03 | 124.6° | 119.9° |
| C04 | C09 | H16 | 118.1° | 119.9° |
| C06 | C05 | C04 | 121.8° | 120.1° |
| C06 | C05 | H13 | 119.1° | 120.0° |
| C05 | C06 | H14 | 115.5° | 120.0° |
| C05 | C04 | O03 | 123.2° | 120.0° |
| C04 | C05 | H13 | 119.1° | 119.9° |
| C04 | O03 | C02 | 121.6° | 117.1° |
| C01 | C02 | O03 | 116.2° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 107.8° | 109.5° |
| C01 | C02 | H12 | 107.8° | 109.5° |
| O03 | C02 | H11 | 107.8° | 109.5° |
| O03 | C02 | H12 | 107.7° | 109.4° |
| H5 | C26 | H6 | 109.4° | 109.5° |
| H5 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H11 | C02 | H12 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | N14 | C13 | C19 | 179.6° | 179.9° |
| N15 | N14 | C13 | N12 | 0.5° | 0.1° |
| N14 | N15 | C16 | N12 | 0.1° | 0.3° |
| N14 | N15 | C16 | S17 | 179.8° | 179.2° |
| C13 | N14 | N15 | C16 | 0.3° | 0.1° |
| N14 | C13 | C19 | C20 | 45.7° | 180.0° |
| N14 | C13 | C19 | N12 | 178.9° | 179.9° |
| N14 | C13 | C19 | C24 | 136.6° | 0.0° |
| N14 | C13 | N12 | C16 | 0.5° | 0.3° |
| N14 | C13 | N12 | N11 | 180.0° | 179.6° |
| N15 | C16 | N12 | C13 | 0.3° | 0.4° |
| N15 | C16 | N12 | S17 | 179.8° | 179.6° |
| N15 | C16 | N12 | N11 | 179.8° | 179.5° |
| N15 | C16 | S17 | C18 | 161.7° | 151.4° |
| C21 | C20 | C19 | H2 | 180.0° | 179.7° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C13 | 179.1° | 180.0° |
| C21 | C20 | C19 | C24 | 1.2° | 0.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H4 | 179.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| C20 | C19 | C13 | C24 | 177.8° | 180.0° |
| C20 | C19 | C13 | N12 | 133.2° | 0.0° |
| C20 | C19 | C24 | C23 | 1.0° | 0.1° |
| C20 | C19 | C24 | O25 | 179.4° | 180.0° |
| C19 | C20 | C21 | H3 | 179.1° | 180.0° |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | H2 | 179.1° | 179.7° |
| C21 | C22 | C23 | H20 | 179.8° | 179.9° |
| C19 | C13 | N12 | C16 | 179.6° | 179.7° |
| C13 | C19 | C24 | C23 | 179.0° | 179.9° |
| C13 | C19 | C24 | O25 | 1.3° | 0.0° |
| C19 | C13 | N12 | N11 | 1.0° | 0.4° |
| C13 | C19 | C20 | H2 | 0.9° | 0.3° |
| N12 | C13 | C19 | C24 | 44.5° | 180.0° |
| C13 | N12 | C16 | N11 | 179.5° | 179.9° |
| C13 | N12 | C16 | S17 | 179.9° | 179.2° |
| C13 | N12 | N11 | C10 | 155.8° | 160.3° |
| C19 | C24 | C23 | C22 | 0.6° | 0.0° |
| C19 | C24 | O25 | C26 | 116.7° | 180.0° |
| C19 | C24 | C23 | O25 | 179.6° | 179.9° |
| C24 | C19 | C20 | H2 | 178.8° | 179.7° |
| C19 | C24 | C23 | H20 | 179.4° | 179.9° |
| C22 | C23 | C24 | H20 | 180.0° | 179.9° |
| C22 | C23 | C24 | O25 | 179.9° | 180.0° |
| C23 | C22 | C21 | H3 | 179.7° | 180.0° |
| N12 | C16 | S17 | C18 | 18.0° | 28.1° |
| C16 | N12 | N11 | C10 | 24.8° | 19.8° |
| S17 | C16 | N12 | N11 | 0.4° | 0.9° |
| C16 | S17 | C18 | C10 | 18.2° | 42.5° |
| C16 | S17 | C18 | H18 | 102.5° | 77.9° |
| C16 | S17 | C18 | H19 | 139.0° | 162.9° |
| C26 | O25 | C24 | C23 | 62.8° | 0.1° |
| O25 | C26 | H5 | H6 | 120.0° | 119.9° |
| O25 | C26 | H5 | H7 | 120.0° | 120.0° |
| O25 | C26 | H6 | H7 | 120.0° | 120.0° |
| C24 | C23 | C22 | H4 | 179.9° | 180.0° |
| C24 | O25 | C26 | H5 | 180.0° | 60.1° |
| C24 | O25 | C26 | H6 | 60.0° | 180.0° |
| C24 | O25 | C26 | H7 | 60.0° | 59.9° |
| O25 | C24 | C23 | H20 | 0.1° | 0.2° |
| N12 | N11 | C10 | C18 | 23.2° | 2.2° |
| N12 | N11 | C10 | C07 | 141.2° | 178.0° |
| S17 | C18 | C10 | N11 | 0.2° | 36.7° |
| S17 | C18 | C10 | H18 | 120.7° | 120.4° |
| S17 | C18 | C10 | H19 | 120.7° | 120.4° |
| S17 | C18 | C10 | C07 | 164.5° | 143.6° |
| S17 | C18 | H18 | H19 | 117.7° | 119.3° |
| N11 | C10 | C18 | C07 | 164.3° | 179.7° |
| N11 | C10 | C07 | C08 | 28.7° | 0.0° |
| N11 | C10 | C07 | C06 | 150.1° | 180.0° |
| N11 | C10 | C18 | H18 | 120.5° | 83.7° |
| N11 | C10 | C18 | H19 | 120.9° | 157.1° |
| C18 | C10 | C07 | C08 | 136.4° | 179.7° |
| C18 | C10 | C07 | C06 | 44.8° | 0.2° |
| C10 | C18 | H18 | H19 | 117.8° | 119.3° |
| C10 | C07 | C08 | C06 | 179.0° | 180.0° |
| C10 | C07 | C08 | C09 | 179.6° | 179.8° |
| C10 | C07 | C06 | C05 | 179.6° | 180.0° |
| C10 | C07 | C06 | H14 | 0.4° | 0.0° |
| C10 | C07 | C08 | H15 | 0.4° | 0.0° |
| C07 | C10 | C18 | H18 | 43.8° | 96.0° |
| C07 | C10 | C18 | H19 | 74.8° | 23.2° |
| C07 | C08 | C09 | H15 | 180.0° | 179.8° |
| C07 | C08 | C09 | C04 | 0.3° | 0.5° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C08 | C07 | C06 | H14 | 179.4° | 180.0° |
| C07 | C08 | C09 | H16 | 179.7° | 179.9° |
| C06 | C07 | C08 | C09 | 0.6° | 0.3° |
| C07 | C06 | C05 | H14 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.0° |
| C07 | C06 | C05 | H13 | 179.5° | 180.0° |
| C06 | C07 | C08 | H15 | 179.5° | 180.0° |
| C08 | C09 | C04 | H16 | 180.0° | 179.6° |
| C08 | C09 | C04 | C05 | 0.1° | 0.4° |
| C08 | C09 | C04 | O03 | 180.0° | 179.7° |
| C09 | C04 | C05 | C06 | 0.1° | 0.2° |
| C09 | C04 | C05 | O03 | 179.9° | 179.8° |
| C09 | C04 | O03 | C02 | 55.3° | 0.2° |
| C09 | C04 | C05 | H13 | 179.9° | 179.8° |
| C04 | C09 | C08 | H15 | 179.7° | 179.8° |
| C06 | C05 | C04 | H13 | 180.0° | 180.0° |
| C06 | C05 | C04 | O03 | 179.9° | 180.0° |
| C05 | C04 | O03 | C02 | 124.7° | 180.0° |
| C04 | C05 | C06 | H14 | 179.5° | 180.0° |
| C05 | C04 | C09 | H16 | 180.0° | 180.0° |
| C04 | O03 | C02 | C01 | 94.9° | 180.0° |
| C04 | O03 | C02 | H11 | 144.1° | 59.9° |
| C04 | O03 | C02 | H12 | 26.1° | 60.1° |
| O03 | C04 | C05 | H13 | 0.0° | 0.1° |
| O03 | C04 | C09 | H16 | 0.0° | 0.2° |
| C01 | C02 | O03 | H11 | 121.0° | 120.0° |
| C01 | C02 | O03 | H12 | 121.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | H11 | H12 | 116.9° | 120.0° |
| O03 | C02 | C01 | H8 | 180.0° | 179.9° |
| O03 | C02 | C01 | H9 | 60.0° | 60.0° |
| O03 | C02 | C01 | H10 | 60.0° | 59.9° |
| O03 | C02 | H11 | H12 | 116.9° | 119.9° |
| H2 | C20 | C21 | H3 | 0.9° | 0.4° |
| H3 | C21 | C22 | H4 | 0.3° | 0.0° |
| H4 | C22 | C23 | H20 | 0.1° | 0.1° |
| H5 | C26 | H6 | H7 | 120.0° | 120.1° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 59.0° | 60.0° |
| H8 | C01 | C02 | H12 | 59.0° | 60.0° |
| H9 | C01 | C02 | H11 | 61.0° | 60.0° |
| H9 | C01 | C02 | H12 | 179.0° | 179.9° |
| H10 | C01 | C02 | H11 | 179.0° | 179.9° |
| H10 | C01 | C02 | H12 | 61.0° | 60.0° |
| H13 | C05 | C06 | H14 | 0.4° | 0.0° |
| H15 | C08 | C09 | H16 | 0.3° | 0.2° |
