6WF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.45Å | 1.60Å | Aromatic |
| C13 | C16 | sing | 1.46Å | 1.42Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.56Å | Aromatic |
| C17 | C16 | doub | 1.43Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.36Å | 1.47Å | Aromatic |
| N01 | C02 | sing | 1.37Å | 1.58Å | |
| C02 | N03 | sing | 1.36Å | 1.44Å | |
| C02 | S09 | doub | 1.70Å | 1.84Å | |
| N03 | C04 | sing | 1.49Å | 1.50Å | |
| N03 | C08 | sing | 1.49Å | 1.47Å | |
| C04 | C05 | sing | 1.54Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| C06 | C07 | sing | 1.52Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| S09 | FE1 | sing | 2.12Å | 1.79Å | |
| FE1 | O11 | sing | 2.07Å | 1.94Å | |
| FE1 | N15 | sing | 1.61Å | 1.64Å | |
| O11 | C12 | sing | 1.27Å | 1.44Å | |
| C12 | C23 | sing | 1.42Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.28Å | 1.46Å | |
| C18 | C19 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 0.94Å | 1.08Å | |
| C21 | H21 | sing | 0.94Å | 1.08Å | |
| C22 | H22 | sing | 0.94Å | 1.08Å | |
| N01 | H2 | sing | 0.89Å | 1.00Å | |
| C04 | H41 | sing | 0.98Å | 1.10Å | |
| C04 | H42 | sing | 0.99Å | 1.10Å | |
| C05 | H51 | sing | 0.98Å | 1.10Å | |
| C05 | H52 | sing | 0.98Å | 1.10Å | |
| C06 | H61 | sing | 0.98Å | 1.10Å | |
| C06 | H62 | sing | 0.98Å | 1.10Å | |
| C07 | H71 | sing | 0.98Å | 1.10Å | |
| C07 | H72 | sing | 0.98Å | 1.10Å | |
| C08 | H81 | sing | 0.99Å | 1.10Å | |
| C08 | H82 | sing | 0.98Å | 1.10Å | |
| C14 | H4 | sing | 0.93Å | 1.08Å | |
| C18 | H18 | sing | 0.94Å | 1.08Å | |
| C19 | H19 | sing | 0.94Å | 1.08Å | |
| C23 | H23 | sing | 0.94Å | 1.08Å | |
| N01 | N15 | sing | 1.38Å | 1.81Å | |
| C13 | C14 | sing | 1.46Å | 1.75Å | |
| CL1 | FE1 | sing | 2.30Å | 49.15Å | |
| CL2 | FE1 | sing | 2.33Å | 49.15Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C16 | 121.9° | 118.8° |
| C13 | C12 | O11 | 119.5° | 120.7° |
| C13 | C12 | C23 | 118.8° | 119.5° |
| C12 | C13 | C14 | 118.3° | 117.3° |
| C13 | C16 | C17 | 119.1° | 118.7° |
| C13 | C16 | C21 | 120.1° | 124.2° |
| C16 | C13 | C14 | 119.8° | 123.9° |
| C22 | C17 | C16 | 119.9° | 120.0° |
| C22 | C17 | C18 | 121.0° | 120.5° |
| C17 | C22 | C23 | 120.4° | 121.9° |
| C17 | C22 | H22 | 119.8° | 119.0° |
| C16 | C17 | C18 | 119.1° | 119.5° |
| C17 | C16 | C21 | 120.8° | 117.1° |
| C17 | C18 | C19 | 120.1° | 121.1° |
| C17 | C18 | H18 | 119.9° | 119.4° |
| C21 | C20 | C19 | 119.4° | 120.4° |
| C20 | C21 | C16 | 120.0° | 121.7° |
| C21 | C20 | H20 | 120.3° | 119.8° |
| C20 | C21 | H21 | 120.0° | 118.5° |
| C20 | C19 | C18 | 120.6° | 120.1° |
| C19 | C20 | H20 | 120.3° | 119.8° |
| C20 | C19 | H19 | 119.7° | 119.9° |
| C16 | C21 | H21 | 120.0° | 119.7° |
| C22 | C23 | C12 | 120.0° | 121.1° |
| C23 | C22 | H22 | 119.8° | 119.1° |
| C22 | C23 | H23 | 120.0° | 119.8° |
| N01 | C02 | N03 | 112.2° | 122.2° |
| N01 | C02 | S09 | 100.9° | 111.5° |
| C02 | N01 | H2 | 132.6° | 122.2° |
| C02 | N01 | N15 | 94.8° | 118.7° |
| N03 | C02 | S09 | 118.4° | 126.2° |
| C02 | N03 | C04 | 108.6° | 123.8° |
| C02 | N03 | C08 | 116.0° | 126.5° |
| C02 | S09 | FE1 | 101.0° | 94.2° |
| C04 | N03 | C08 | 109.9° | 109.7° |
| N03 | C04 | C05 | 110.6° | 113.1° |
| N03 | C04 | H41 | 109.2° | 109.7° |
| N03 | C04 | H42 | 109.2° | 109.2° |
| N03 | C08 | C07 | 106.9° | 111.8° |
| N03 | C08 | H81 | 110.1° | 109.4° |
| N03 | C08 | H82 | 110.1° | 110.0° |
| C04 | C05 | C06 | 112.6° | 112.2° |
| C05 | C04 | H41 | 109.2° | 108.3° |
| C05 | C04 | H42 | 109.2° | 109.1° |
| C04 | C05 | H51 | 108.7° | 109.2° |
| C04 | C05 | H52 | 108.7° | 109.1° |
| C05 | C06 | C07 | 114.6° | 111.5° |
| C06 | C05 | H51 | 108.7° | 109.3° |
| C06 | C05 | H52 | 108.7° | 109.2° |
| C05 | C06 | H61 | 108.2° | 109.3° |
| C05 | C06 | H62 | 108.2° | 109.4° |
| C06 | C07 | C08 | 114.3° | 111.4° |
| C07 | C06 | H61 | 108.1° | 109.4° |
| C07 | C06 | H62 | 108.2° | 109.5° |
| C06 | C07 | H71 | 108.2° | 109.4° |
| C06 | C07 | H72 | 108.3° | 109.4° |
| C08 | C07 | H71 | 108.3° | 109.4° |
| C08 | C07 | H72 | 108.2° | 109.3° |
| C07 | C08 | H81 | 110.1° | 109.3° |
| C07 | C08 | H82 | 110.1° | 108.9° |
| S09 | FE1 | O11 | 116.7° | 106.4° |
| S09 | FE1 | N15 | 101.6° | 90.7° |
| S09 | FE1 | CL1 | 132.9° | 134.3° |
| S09 | FE1 | CL2 | 132.9° | 83.9° |
| O11 | FE1 | N15 | 114.9° | 84.5° |
| FE1 | O11 | C12 | 114.5° | 107.5° |
| O11 | FE1 | CL1 | 87.9° | 88.4° |
| O11 | FE1 | CL2 | 87.9° | 169.6° |
| FE1 | N15 | C14 | 111.3° | 120.3° |
| FE1 | N15 | N01 | 100.2° | 117.0° |
| N15 | FE1 | CL1 | 32.8° | 134.2° |
| N15 | FE1 | CL2 | 32.8° | 93.8° |
| O11 | C12 | C23 | 121.8° | 119.9° |
| C12 | C23 | H23 | 120.0° | 119.2° |
| N15 | C14 | H4 | 124.2° | 119.0° |
| C14 | N15 | N01 | 125.8° | 120.8° |
| N15 | C14 | C13 | 111.7° | 121.4° |
| C19 | C18 | H18 | 119.9° | 119.5° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| H2 | N01 | N15 | 132.6° | 118.9° |
| H41 | C04 | H42 | 109.4° | 107.4° |
| H51 | C05 | H52 | 109.5° | 107.8° |
| H61 | C06 | H62 | 109.5° | 107.8° |
| H71 | C07 | H72 | 109.5° | 107.9° |
| H81 | C08 | H82 | 109.5° | 107.3° |
| H4 | C14 | C13 | 124.1° | 119.6° |
| CL1 | FE1 | CL2 | NaN° | 85.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C16 | C14 | 179.4° | 179.2° |
| C12 | C13 | C16 | C17 | 0.2° | 0.7° |
| C12 | C13 | C16 | C21 | 179.9° | 179.5° |
| C13 | C12 | C23 | C22 | 0.1° | 0.7° |
| C13 | C12 | O11 | FE1 | 25.2° | 43.6° |
| C13 | C12 | O11 | C23 | 179.8° | 178.7° |
| C12 | C13 | C14 | N15 | 47.7° | 13.2° |
| C12 | C13 | C14 | H4 | 132.3° | 165.6° |
| C13 | C12 | C23 | H23 | 179.9° | 179.5° |
| C13 | C16 | C17 | C22 | 0.0° | 0.1° |
| C13 | C16 | C17 | C21 | 179.9° | 179.9° |
| C13 | C16 | C17 | C18 | 179.8° | 179.9° |
| C13 | C16 | C21 | C20 | 179.9° | 180.0° |
| C16 | C13 | C12 | O11 | 179.9° | 179.7° |
| C16 | C13 | C12 | C23 | 0.3° | 1.0° |
| C16 | C13 | C14 | N15 | 131.7° | 166.0° |
| C13 | C16 | C21 | H21 | 0.1° | 0.2° |
| C16 | C13 | C14 | H4 | 48.3° | 15.2° |
| C22 | C17 | C16 | C18 | 179.8° | 180.0° |
| C22 | C17 | C16 | C21 | 180.0° | 180.0° |
| C17 | C22 | C23 | H22 | 180.0° | 179.7° |
| C17 | C22 | C23 | C12 | 0.1° | 0.1° |
| C22 | C17 | C18 | C19 | 179.9° | 180.0° |
| C22 | C17 | C18 | H18 | 0.1° | 0.1° |
| C17 | C22 | C23 | H23 | 179.9° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.1° |
| C16 | C17 | C22 | C23 | 0.1° | 0.2° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C21 | H21 | 180.0° | 179.9° |
| C16 | C17 | C22 | H22 | 179.9° | 179.8° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C16 | C13 | C14 | 179.6° | 179.8° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C18 | C17 | C22 | C23 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C17 | C22 | H22 | 0.1° | 0.2° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C16 | H21 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C16 | C13 | C14 | 0.5° | 0.3° |
| C22 | C23 | C12 | O11 | 180.0° | 179.4° |
| C22 | C23 | C12 | H23 | 180.0° | 179.8° |
| N01 | C02 | N03 | S09 | 116.8° | 175.9° |
| N01 | C02 | N03 | C04 | 125.3° | 165.5° |
| N01 | C02 | N03 | C08 | 110.4° | 18.2° |
| N01 | C02 | S09 | FE1 | 31.2° | 19.0° |
| C02 | N01 | N15 | FE1 | 64.4° | 17.7° |
| C02 | N01 | N15 | C14 | 61.4° | 177.7° |
| C02 | N01 | H2 | N15 | 180.0° | 175.6° |
| C02 | N03 | C04 | C08 | 127.9° | 176.8° |
| C02 | N03 | C04 | C05 | 174.0° | 126.5° |
| C02 | N03 | C08 | C07 | 167.5° | 124.2° |
| N03 | C02 | S09 | FE1 | 153.9° | 157.2° |
| N03 | C02 | N01 | H2 | 1.6° | 13.9° |
| C02 | N03 | C04 | H41 | 53.8° | 5.5° |
| C02 | N03 | C04 | H42 | 65.8° | 111.9° |
| C02 | N03 | C08 | H81 | 72.9° | 114.5° |
| C02 | N03 | C08 | H82 | 47.9° | 3.1° |
| N03 | C02 | N01 | N15 | 178.4° | 170.6° |
| S09 | C02 | N03 | C04 | 117.9° | 18.6° |
| S09 | C02 | N03 | C08 | 6.5° | 157.7° |
| C02 | S09 | FE1 | O11 | 135.4° | 108.0° |
| C02 | S09 | FE1 | N15 | 9.7° | 23.5° |
| S09 | C02 | N01 | H2 | 125.3° | 169.7° |
| S09 | C02 | N01 | N15 | 54.7° | 5.8° |
| C02 | S09 | FE1 | CL1 | 21.2° | 147.7° |
| C02 | S09 | FE1 | CL2 | 21.2° | 70.3° |
| N03 | C04 | C05 | H41 | 120.2° | 121.8° |
| N03 | C04 | C05 | H42 | 120.2° | 121.7° |
| N03 | C04 | C05 | C06 | 1.1° | 52.2° |
| C04 | N03 | C08 | C07 | 68.8° | 59.0° |
| N03 | C04 | H41 | H42 | 119.5° | 118.6° |
| N03 | C04 | C05 | H51 | 121.6° | 69.0° |
| N03 | C04 | C05 | H52 | 119.4° | 173.4° |
| C04 | N03 | C08 | H81 | 50.7° | 62.2° |
| C04 | N03 | C08 | H82 | 171.6° | 179.8° |
| C08 | N03 | C04 | C05 | 58.1° | 56.7° |
| N03 | C08 | C07 | C06 | 20.7° | 57.2° |
| N03 | C08 | C07 | H81 | 119.6° | 121.3° |
| N03 | C08 | C07 | H82 | 119.6° | 121.8° |
| C08 | N03 | C04 | H41 | 178.3° | 177.6° |
| C08 | N03 | C04 | H42 | 62.1° | 65.0° |
| N03 | C08 | C07 | H71 | 100.0° | 63.9° |
| N03 | C08 | C07 | H72 | 141.4° | 178.2° |
| N03 | C08 | H81 | H82 | 121.2° | 119.3° |
| C04 | C05 | C06 | H51 | 120.5° | 121.2° |
| C04 | C05 | C06 | H52 | 120.5° | 121.1° |
| C04 | C05 | C06 | C07 | 47.3° | 48.6° |
| C05 | C04 | H41 | H42 | 119.5° | 117.6° |
| C04 | C05 | H51 | H52 | 118.5° | 118.4° |
| C04 | C05 | C06 | H61 | 73.4° | 169.7° |
| C04 | C05 | C06 | H62 | 168.1° | 72.5° |
| C05 | C06 | C07 | H61 | 120.7° | 121.0° |
| C05 | C06 | C07 | H62 | 120.8° | 121.1° |
| C05 | C06 | C07 | C08 | 36.1° | 51.2° |
| C06 | C05 | C04 | H41 | 119.1° | 174.0° |
| C06 | C05 | C04 | H42 | 121.2° | 69.5° |
| C06 | C05 | H51 | H52 | 118.6° | 118.5° |
| C05 | C06 | H61 | H62 | 117.7° | 118.8° |
| C05 | C06 | C07 | H71 | 156.8° | 69.9° |
| C05 | C06 | C07 | H72 | 84.6° | 172.1° |
| C06 | C07 | C08 | H71 | 120.7° | 121.1° |
| C06 | C07 | C08 | H72 | 120.7° | 121.0° |
| C07 | C06 | C05 | H51 | 167.8° | 72.6° |
| C07 | C06 | C05 | H52 | 73.1° | 169.7° |
| C07 | C06 | H61 | H62 | 117.7° | 118.9° |
| C06 | C07 | H71 | H72 | 117.8° | 118.9° |
| C06 | C07 | C08 | H81 | 98.9° | 64.1° |
| C06 | C07 | C08 | H82 | 140.3° | 179.0° |
| C08 | C07 | C06 | H61 | 84.7° | 172.2° |
| C08 | C07 | C06 | H62 | 156.8° | 69.9° |
| C08 | C07 | H71 | H72 | 117.8° | 118.8° |
| C07 | C08 | H81 | H82 | 121.2° | 117.9° |
| S09 | FE1 | O11 | N15 | 118.8° | 89.2° |
| S09 | FE1 | O11 | CL1 | 138.0° | 136.1° |
| S09 | FE1 | O11 | CL2 | 138.0° | 170.7° |
| S09 | FE1 | N15 | CL1 | 164.4° | 171.2° |
| S09 | FE1 | N15 | CL2 | 164.4° | 84.0° |
| S09 | FE1 | O11 | C12 | 129.8° | 157.9° |
| S09 | FE1 | N15 | C14 | 92.9° | 169.9° |
| S09 | FE1 | N15 | N01 | 42.1° | 25.4° |
| S09 | FE1 | CL1 | CL2 | 90.0° | 76.8° |
| O11 | FE1 | N15 | CL1 | 37.5° | 82.5° |
| O11 | FE1 | N15 | CL2 | 37.5° | 169.6° |
| FE1 | O11 | C12 | C23 | 154.9° | 137.7° |
| O11 | FE1 | N15 | C14 | 34.0° | 63.5° |
| O11 | FE1 | N15 | N01 | 169.0° | 131.8° |
| O11 | FE1 | CL1 | CL2 | 90.0° | 171.6° |
| N15 | FE1 | O11 | C12 | 11.0° | 68.8° |
| FE1 | N15 | C14 | N01 | 121.0° | 164.1° |
| FE1 | N15 | N01 | H2 | 115.6° | 166.6° |
| FE1 | N15 | C14 | H4 | 120.1° | 146.5° |
| FE1 | N15 | C14 | C13 | 59.9° | 34.6° |
| N15 | FE1 | CL1 | CL2 | 90.0° | 90.8° |
| O11 | C12 | C23 | H23 | 0.0° | 0.8° |
| O11 | C12 | C13 | C14 | 0.5° | 1.1° |
| C12 | O11 | FE1 | CL1 | 8.2° | 65.9° |
| C12 | O11 | FE1 | CL2 | 8.2° | 12.8° |
| C12 | C23 | C22 | H22 | 179.9° | 179.5° |
| C23 | C12 | C13 | C14 | 179.7° | 179.8° |
| C14 | N15 | N01 | H2 | 118.6° | 2.0° |
| N15 | C14 | H4 | C13 | 180.0° | 178.9° |
| C14 | N15 | FE1 | CL1 | 71.5° | 18.9° |
| C14 | N15 | FE1 | CL2 | 71.5° | 106.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.2° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 0.1° | 0.3° |
| H41 | C04 | C05 | H51 | 1.4° | 52.7° |
| H41 | C04 | C05 | H52 | 120.4° | 64.8° |
| H42 | C04 | C05 | H51 | 118.3° | 169.2° |
| H42 | C04 | C05 | H52 | 0.8° | 51.7° |
| H51 | C05 | C06 | H61 | 47.1° | 48.4° |
| H51 | C05 | C06 | H62 | 71.4° | 166.2° |
| H52 | C05 | C06 | H61 | 166.1° | 69.2° |
| H52 | C05 | C06 | H62 | 47.6° | 48.6° |
| H61 | C06 | C07 | H71 | 36.0° | 51.1° |
| H61 | C06 | C07 | H72 | 154.6° | 66.8° |
| H62 | C06 | C07 | H71 | 82.5° | 169.0° |
| H62 | C06 | C07 | H72 | 36.1° | 51.0° |
| H71 | C07 | C08 | H81 | 140.4° | 174.8° |
| H71 | C07 | C08 | H82 | 19.6° | 57.9° |
| H72 | C07 | C08 | H81 | 21.8° | 56.9° |
| H72 | C07 | C08 | H82 | 99.0° | 60.0° |
| H4 | C14 | N15 | N01 | 1.0° | 17.5° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
| N01 | N15 | C14 | C13 | 179.0° | 161.3° |
| N01 | N15 | FE1 | CL1 | 153.5° | 145.7° |
| N01 | N15 | FE1 | CL2 | 153.5° | 58.6° |
