6WF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.40Å | 1.60Å | Aromatic |
| C13 | C16 | sing | 1.49Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.56Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C21 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.47Å | Aromatic |
| N01 | C02 | sing | 1.33Å | 1.58Å | |
| C02 | N03 | sing | 1.35Å | 1.44Å | |
| C02 | S09 | doub | 1.62Å | 1.84Å | |
| N03 | C04 | sing | 1.47Å | 1.50Å | |
| N03 | C08 | sing | 1.47Å | 1.47Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| C06 | C07 | sing | 1.53Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| S09 | FE1 | sing | 2.18Å | 1.79Å | |
| FE1 | O11 | sing | 1.72Å | 1.94Å | |
| FE1 | N15 | sing | 1.94Å | 1.64Å | |
| O11 | C12 | sing | 1.41Å | 1.44Å | |
| C12 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.28Å | 1.46Å | |
| C18 | C19 | doub | 1.37Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| C04 | H41 | sing | 1.09Å | 1.10Å | |
| C04 | H42 | sing | 1.09Å | 1.10Å | |
| C05 | H51 | sing | 1.09Å | 1.10Å | |
| C05 | H52 | sing | 1.09Å | 1.10Å | |
| C06 | H61 | sing | 1.09Å | 1.10Å | |
| C06 | H62 | sing | 1.09Å | 1.10Å | |
| C07 | H71 | sing | 1.09Å | 1.10Å | |
| C07 | H72 | sing | 1.09Å | 1.10Å | |
| C08 | H81 | sing | 1.09Å | 1.10Å | |
| C08 | H82 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N01 | N15 | sing | 1.40Å | 1.81Å | |
| C13 | C14 | sing | 1.42Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C16 | 121.9° | 115.5° |
| C13 | C12 | O11 | 119.5° | 123.9° |
| C13 | C12 | C23 | 118.8° | 122.0° |
| C12 | C13 | C14 | 118.3° | 133.0° |
| C13 | C16 | C17 | 119.1° | 120.7° |
| C13 | C16 | C21 | 120.1° | 119.3° |
| C16 | C13 | C14 | 119.8° | 111.5° |
| C22 | C17 | C16 | 119.9° | 119.8° |
| C22 | C17 | C18 | 121.0° | 120.8° |
| C17 | C22 | C23 | 120.4° | 119.5° |
| C17 | C22 | H22 | 119.8° | 120.2° |
| C16 | C17 | C18 | 119.1° | 119.4° |
| C17 | C16 | C21 | 120.8° | 120.0° |
| C17 | C18 | C19 | 120.1° | 119.6° |
| C17 | C18 | H18 | 119.9° | 120.2° |
| C21 | C20 | C19 | 119.4° | 120.8° |
| C20 | C21 | C16 | 120.0° | 119.3° |
| C21 | C20 | H20 | 120.3° | 119.7° |
| C20 | C21 | H21 | 120.0° | 120.3° |
| C20 | C19 | C18 | 120.6° | 120.9° |
| C19 | C20 | H20 | 120.3° | 119.6° |
| C20 | C19 | H19 | 119.7° | 119.6° |
| C16 | C21 | H21 | 120.0° | 120.4° |
| C22 | C23 | C12 | 120.0° | 122.4° |
| C23 | C22 | H22 | 119.8° | 120.3° |
| C22 | C23 | H23 | 120.0° | 118.8° |
| N01 | C02 | N03 | 112.2° | 119.4° |
| N01 | C02 | S09 | 100.9° | 121.1° |
| C02 | N01 | H2 | 132.6° | 111.6° |
| C02 | N01 | N15 | 94.8° | 136.7° |
| N03 | C02 | S09 | 118.4° | 119.5° |
| C02 | N03 | C04 | 108.6° | 120.6° |
| C02 | N03 | C08 | 116.0° | 120.6° |
| C02 | S09 | FE1 | 101.0° | 87.4° |
| C04 | N03 | C08 | 109.9° | 118.7° |
| N03 | C04 | C05 | 110.6° | 108.8° |
| N03 | C04 | H41 | 109.2° | 109.6° |
| N03 | C04 | H42 | 109.2° | 109.6° |
| N03 | C08 | C07 | 106.9° | 109.0° |
| N03 | C08 | H81 | 110.1° | 109.6° |
| N03 | C08 | H82 | 110.1° | 109.6° |
| C04 | C05 | C06 | 112.6° | 109.3° |
| C05 | C04 | H41 | 109.2° | 109.6° |
| C05 | C04 | H42 | 109.2° | 109.5° |
| C04 | C05 | H51 | 108.7° | 109.5° |
| C04 | C05 | H52 | 108.7° | 109.5° |
| C05 | C06 | C07 | 114.6° | 109.5° |
| C06 | C05 | H51 | 108.7° | 109.5° |
| C06 | C05 | H52 | 108.7° | 109.5° |
| C05 | C06 | H61 | 108.2° | 109.5° |
| C05 | C06 | H62 | 108.2° | 109.5° |
| C06 | C07 | C08 | 114.3° | 109.4° |
| C07 | C06 | H61 | 108.1° | 109.5° |
| C07 | C06 | H62 | 108.2° | 109.4° |
| C06 | C07 | H71 | 108.2° | 109.5° |
| C06 | C07 | H72 | 108.3° | 109.5° |
| C08 | C07 | H71 | 108.3° | 109.5° |
| C08 | C07 | H72 | 108.2° | 109.4° |
| C07 | C08 | H81 | 110.1° | 109.5° |
| C07 | C08 | H82 | 110.1° | 109.5° |
| S09 | FE1 | O11 | 116.7° | 139.3° |
| S09 | FE1 | N15 | 101.6° | 102.5° |
| O11 | FE1 | N15 | 114.9° | 118.2° |
| FE1 | O11 | C12 | 114.5° | 110.3° |
| FE1 | N15 | C14 | 111.3° | 107.9° |
| FE1 | N15 | N01 | 100.2° | 92.3° |
| O11 | C12 | C23 | 121.8° | 114.0° |
| C12 | C23 | H23 | 120.0° | 118.8° |
| N15 | C14 | H4 | 124.2° | 116.7° |
| C14 | N15 | N01 | 125.8° | 159.8° |
| N15 | C14 | C13 | 111.7° | 126.7° |
| C19 | C18 | H18 | 119.9° | 120.2° |
| C18 | C19 | H19 | 119.7° | 119.5° |
| H2 | N01 | N15 | 132.6° | 111.7° |
| H41 | C04 | H42 | 109.4° | 109.7° |
| H51 | C05 | H52 | 109.5° | 109.5° |
| H61 | C06 | H62 | 109.5° | 109.4° |
| H71 | C07 | H72 | 109.5° | 109.6° |
| H81 | C08 | H82 | 109.5° | 109.8° |
| H4 | C14 | C13 | 124.1° | 116.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C16 | C14 | 179.4° | 179.8° |
| C12 | C13 | C16 | C17 | 0.2° | 0.0° |
| C12 | C13 | C16 | C21 | 179.9° | 180.0° |
| C13 | C12 | C23 | C22 | 0.1° | 0.1° |
| C13 | C12 | O11 | FE1 | 25.2° | 0.4° |
| C13 | C12 | O11 | C23 | 179.8° | 180.0° |
| C12 | C13 | C14 | N15 | 47.7° | 0.0° |
| C12 | C13 | C14 | H4 | 132.3° | 180.0° |
| C13 | C12 | C23 | H23 | 179.9° | 180.0° |
| C13 | C16 | C17 | C22 | 0.0° | 0.0° |
| C13 | C16 | C17 | C21 | 179.9° | 180.0° |
| C13 | C16 | C17 | C18 | 179.8° | 180.0° |
| C13 | C16 | C21 | C20 | 179.9° | 180.0° |
| C16 | C13 | C12 | O11 | 179.9° | 180.0° |
| C16 | C13 | C12 | C23 | 0.3° | 0.0° |
| C16 | C13 | C14 | N15 | 131.7° | 179.7° |
| C13 | C16 | C21 | H21 | 0.1° | 0.1° |
| C16 | C13 | C14 | H4 | 48.3° | 0.3° |
| C22 | C17 | C16 | C18 | 179.8° | 180.0° |
| C22 | C17 | C16 | C21 | 180.0° | 180.0° |
| C17 | C22 | C23 | H22 | 180.0° | 180.0° |
| C17 | C22 | C23 | C12 | 0.1° | 0.1° |
| C22 | C17 | C18 | C19 | 179.9° | 179.9° |
| C22 | C17 | C18 | H18 | 0.1° | 0.0° |
| C17 | C22 | C23 | H23 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.1° |
| C16 | C17 | C22 | C23 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | H21 | 180.0° | 180.0° |
| C16 | C17 | C22 | H22 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C17 | C16 | C13 | C14 | 179.6° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C18 | C17 | C16 | C21 | 0.2° | 0.1° |
| C18 | C17 | C22 | C23 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C17 | C22 | H22 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C20 | C21 | C16 | H21 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C16 | C13 | C14 | 0.5° | 0.2° |
| C22 | C23 | C12 | O11 | 180.0° | 179.9° |
| C22 | C23 | C12 | H23 | 180.0° | 179.9° |
| N01 | C02 | N03 | S09 | 116.8° | 179.9° |
| N01 | C02 | N03 | C04 | 125.3° | 174.3° |
| N01 | C02 | N03 | C08 | 110.4° | 5.9° |
| N01 | C02 | S09 | FE1 | 31.2° | 0.1° |
| C02 | N01 | N15 | FE1 | 64.4° | 0.0° |
| C02 | N01 | N15 | C14 | 61.4° | 180.0° |
| C02 | N01 | H2 | N15 | 180.0° | 179.9° |
| C02 | N03 | C04 | C08 | 127.9° | 179.7° |
| C02 | N03 | C04 | C05 | 174.0° | 126.3° |
| C02 | N03 | C08 | C07 | 167.5° | 126.4° |
| N03 | C02 | S09 | FE1 | 153.9° | 180.0° |
| N03 | C02 | N01 | H2 | 1.6° | 0.1° |
| C02 | N03 | C04 | H41 | 53.8° | 113.8° |
| C02 | N03 | C04 | H42 | 65.8° | 6.6° |
| C02 | N03 | C08 | H81 | 72.9° | 6.6° |
| C02 | N03 | C08 | H82 | 47.9° | 113.9° |
| N03 | C02 | N01 | N15 | 178.4° | 180.0° |
| S09 | C02 | N03 | C04 | 117.9° | 5.6° |
| S09 | C02 | N03 | C08 | 6.5° | 174.1° |
| C02 | S09 | FE1 | O11 | 135.4° | 179.8° |
| C02 | S09 | FE1 | N15 | 9.7° | 0.0° |
| S09 | C02 | N01 | H2 | 125.3° | 180.0° |
| S09 | C02 | N01 | N15 | 54.7° | 0.1° |
| N03 | C04 | C05 | H41 | 120.2° | 119.8° |
| N03 | C04 | C05 | H42 | 120.2° | 119.7° |
| N03 | C04 | C05 | C06 | 1.1° | 54.7° |
| C04 | N03 | C08 | C07 | 68.8° | 53.3° |
| N03 | C04 | H41 | H42 | 119.5° | 120.4° |
| N03 | C04 | C05 | H51 | 121.6° | 174.6° |
| N03 | C04 | C05 | H52 | 119.4° | 65.3° |
| C04 | N03 | C08 | H81 | 50.7° | 173.1° |
| C04 | N03 | C08 | H82 | 171.6° | 66.4° |
| C08 | N03 | C04 | C05 | 58.1° | 53.4° |
| N03 | C08 | C07 | C06 | 20.7° | 54.4° |
| N03 | C08 | C07 | H81 | 119.6° | 119.8° |
| N03 | C08 | C07 | H82 | 119.6° | 119.8° |
| C08 | N03 | C04 | H41 | 178.3° | 66.4° |
| C08 | N03 | C04 | H42 | 62.1° | 173.1° |
| N03 | C08 | C07 | H71 | 100.0° | 174.4° |
| N03 | C08 | C07 | H72 | 141.4° | 65.5° |
| N03 | C08 | H81 | H82 | 121.2° | 120.4° |
| C04 | C05 | C06 | H51 | 120.5° | 119.9° |
| C04 | C05 | C06 | H52 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 47.3° | 61.4° |
| C05 | C04 | H41 | H42 | 119.5° | 120.3° |
| C04 | C05 | H51 | H52 | 118.5° | 120.1° |
| C04 | C05 | C06 | H61 | 73.4° | 58.6° |
| C04 | C05 | C06 | H62 | 168.1° | 178.6° |
| C05 | C06 | C07 | H61 | 120.7° | 120.1° |
| C05 | C06 | C07 | H62 | 120.8° | 120.0° |
| C05 | C06 | C07 | C08 | 36.1° | 61.3° |
| C06 | C05 | C04 | H41 | 119.1° | 65.2° |
| C06 | C05 | C04 | H42 | 121.2° | 174.4° |
| C06 | C05 | H51 | H52 | 118.6° | 120.1° |
| C05 | C06 | H61 | H62 | 117.7° | 120.0° |
| C05 | C06 | C07 | H71 | 156.8° | 178.7° |
| C05 | C06 | C07 | H72 | 84.6° | 58.6° |
| C06 | C07 | C08 | H71 | 120.7° | 120.0° |
| C06 | C07 | C08 | H72 | 120.7° | 119.9° |
| C07 | C06 | C05 | H51 | 167.8° | 178.7° |
| C07 | C06 | C05 | H52 | 73.1° | 58.6° |
| C07 | C06 | H61 | H62 | 117.7° | 119.9° |
| C06 | C07 | H71 | H72 | 117.8° | 120.1° |
| C06 | C07 | C08 | H81 | 98.9° | 174.2° |
| C06 | C07 | C08 | H82 | 140.3° | 65.4° |
| C08 | C07 | C06 | H61 | 84.7° | 58.8° |
| C08 | C07 | C06 | H62 | 156.8° | 178.7° |
| C08 | C07 | H71 | H72 | 117.8° | 120.0° |
| C07 | C08 | H81 | H82 | 121.2° | 120.2° |
| S09 | FE1 | O11 | N15 | 118.8° | 179.8° |
| S09 | FE1 | O11 | C12 | 129.8° | 179.9° |
| S09 | FE1 | N15 | C14 | 92.9° | 180.0° |
| S09 | FE1 | N15 | N01 | 42.1° | 0.0° |
| FE1 | O11 | C12 | C23 | 154.9° | 179.6° |
| O11 | FE1 | N15 | C14 | 34.0° | 0.2° |
| O11 | FE1 | N15 | N01 | 169.0° | 179.8° |
| N15 | FE1 | O11 | C12 | 11.0° | 0.3° |
| FE1 | N15 | C14 | N01 | 121.0° | 180.0° |
| FE1 | N15 | N01 | H2 | 115.6° | 180.0° |
| FE1 | N15 | C14 | H4 | 120.1° | 180.0° |
| FE1 | N15 | C14 | C13 | 59.9° | 0.0° |
| O11 | C12 | C23 | H23 | 0.0° | 0.0° |
| O11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C23 | C22 | H22 | 179.9° | 179.9° |
| C23 | C12 | C13 | C14 | 179.7° | 179.7° |
| C14 | N15 | N01 | H2 | 118.6° | 0.0° |
| N15 | C14 | H4 | C13 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
| H41 | C04 | C05 | H51 | 1.4° | 54.8° |
| H41 | C04 | C05 | H52 | 120.4° | 174.9° |
| H42 | C04 | C05 | H51 | 118.3° | 65.7° |
| H42 | C04 | C05 | H52 | 0.8° | 54.4° |
| H51 | C05 | C06 | H61 | 47.1° | 61.3° |
| H51 | C05 | C06 | H62 | 71.4° | 58.7° |
| H52 | C05 | C06 | H61 | 166.1° | 178.6° |
| H52 | C05 | C06 | H62 | 47.6° | 61.4° |
| H61 | C06 | C07 | H71 | 36.0° | 61.2° |
| H61 | C06 | C07 | H72 | 154.6° | 178.6° |
| H62 | C06 | C07 | H71 | 82.5° | 58.7° |
| H62 | C06 | C07 | H72 | 36.1° | 61.5° |
| H71 | C07 | C08 | H81 | 140.4° | 65.8° |
| H71 | C07 | C08 | H82 | 19.6° | 54.6° |
| H72 | C07 | C08 | H81 | 21.8° | 54.3° |
| H72 | C07 | C08 | H82 | 99.0° | 174.7° |
| H4 | C14 | N15 | N01 | 1.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| N01 | N15 | C14 | C13 | 179.0° | 180.0° |
