WER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.33Å | 1.34Å | Aromatic |
| C02 | C21 | sing | 1.48Å | 1.46Å | |
| N03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.42Å | Aromatic |
| C04 | N08 | sing | 1.39Å | 1.50Å | |
| C05 | C06 | doub | 1.41Å | 1.42Å | Aromatic |
| C05 | C16 | sing | 1.48Å | 1.49Å | |
| C06 | C07 | sing | 1.48Å | 1.46Å | |
| C07 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N08 | C14 | sing | 1.47Å | 1.53Å | |
| N08 | C15 | sing | 1.47Å | 1.52Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C27 | sing | 1.53Å | 1.54Å | |
| C14 | C28 | sing | 1.53Å | 1.53Å | |
| C16 | N17 | sing | 1.36Å | 1.34Å | Aromatic |
| C16 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| N17 | N18 | sing | 1.41Å | 1.34Å | Aromatic |
| N18 | N19 | doub | 1.29Å | 1.34Å | Aromatic |
| N19 | N20 | sing | 1.28Å | 1.34Å | Aromatic |
| C21 | S22 | sing | 1.76Å | 1.73Å | Aromatic |
| C21 | C25 | doub | 1.35Å | 1.38Å | Aromatic |
| S22 | C23 | sing | 1.76Å | 1.73Å | Aromatic |
| C23 | C24 | doub | 1.34Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| N17 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.9° | 119.2° |
| C01 | C02 | N03 | 120.5° | 121.0° |
| C01 | C02 | C21 | 122.8° | 119.5° |
| C02 | C01 | H1 | 119.5° | 120.4° |
| C01 | C06 | C05 | 120.0° | 118.3° |
| C01 | C06 | C07 | 116.3° | 120.9° |
| C06 | C01 | H1 | 119.6° | 120.4° |
| N03 | C02 | C21 | 116.7° | 119.5° |
| C02 | N03 | C04 | 118.6° | 121.9° |
| C02 | C21 | S22 | 118.3° | 125.3° |
| C02 | C21 | C25 | 130.2° | 125.3° |
| N03 | C04 | C05 | 126.6° | 120.7° |
| N03 | C04 | N08 | 112.1° | 119.6° |
| C05 | C04 | N08 | 121.3° | 119.7° |
| C04 | C05 | C06 | 113.4° | 118.9° |
| C04 | C05 | C16 | 126.6° | 120.5° |
| C04 | N08 | C14 | 117.1° | 111.0° |
| C04 | N08 | C15 | 112.0° | 111.0° |
| C06 | C05 | C16 | 120.1° | 120.5° |
| C05 | C06 | C07 | 123.7° | 120.9° |
| C05 | C16 | N17 | 124.6° | 126.5° |
| C05 | C16 | N20 | 126.4° | 126.6° |
| C06 | C07 | C09 | 119.5° | 120.1° |
| C06 | C07 | C13 | 121.0° | 120.1° |
| C09 | C07 | C13 | 119.5° | 119.8° |
| C07 | C09 | C10 | 120.4° | 119.8° |
| C07 | C09 | H19 | 119.8° | 120.1° |
| C07 | C13 | C12 | 120.1° | 119.9° |
| C07 | C13 | H4 | 120.0° | 120.1° |
| C14 | N08 | C15 | 114.0° | 110.9° |
| N08 | C14 | C27 | 114.8° | 109.5° |
| N08 | C14 | C28 | 110.0° | 109.5° |
| N08 | C14 | H21 | 107.3° | 109.4° |
| N08 | C15 | H5 | 109.5° | 109.4° |
| N08 | C15 | H6 | 109.5° | 109.5° |
| N08 | C15 | H7 | 109.5° | 109.5° |
| C09 | C10 | C11 | 119.6° | 120.1° |
| C09 | C10 | H2 | 120.2° | 120.0° |
| C10 | C09 | H19 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.3° |
| C11 | C10 | H2 | 120.2° | 119.9° |
| C10 | C11 | H3 | 119.8° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H3 | 119.8° | 119.9° |
| C11 | C12 | H20 | 120.0° | 120.0° |
| C12 | C13 | H4 | 119.9° | 120.0° |
| C13 | C12 | H20 | 120.0° | 120.0° |
| C27 | C14 | C28 | 110.0° | 109.5° |
| C14 | C27 | H13 | 109.5° | 109.4° |
| C14 | C27 | H14 | 109.4° | 109.5° |
| C14 | C27 | H15 | 109.4° | 109.4° |
| C27 | C14 | H21 | 107.2° | 109.4° |
| C14 | C28 | H16 | 109.5° | 109.5° |
| C14 | C28 | H17 | 109.4° | 109.5° |
| C14 | C28 | H18 | 109.5° | 109.4° |
| C28 | C14 | H21 | 107.2° | 109.5° |
| N17 | C16 | N20 | 108.9° | 106.9° |
| C16 | N17 | N18 | 107.2° | 105.1° |
| C16 | N17 | H22 | 126.4° | 127.5° |
| C16 | N20 | N19 | 107.5° | 110.5° |
| N17 | N18 | N19 | 108.0° | 106.9° |
| N18 | N17 | H22 | 126.4° | 127.4° |
| N18 | N19 | N20 | 108.3° | 110.6° |
| S22 | C21 | C25 | 111.3° | 109.4° |
| C21 | S22 | C23 | 91.3° | 91.0° |
| C21 | C25 | C24 | 112.6° | 114.7° |
| C21 | C25 | C26 | 125.7° | 122.7° |
| S22 | C23 | C24 | 111.8° | 109.7° |
| S22 | C23 | H8 | 124.1° | 125.1° |
| C23 | C24 | C25 | 112.7° | 115.1° |
| C24 | C23 | H8 | 124.1° | 125.1° |
| C23 | C24 | H9 | 123.6° | 122.5° |
| C24 | C25 | C26 | 121.6° | 122.6° |
| C25 | C24 | H9 | 123.6° | 122.4° |
| C25 | C26 | H10 | 109.5° | 109.4° |
| C25 | C26 | H11 | 109.5° | 109.5° |
| C25 | C26 | H12 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H16 | C28 | H18 | 109.4° | 109.4° |
| H17 | C28 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C01 | C02 | N03 | C21 | 177.5° | 180.0° |
| C01 | C02 | N03 | C04 | 0.5° | 0.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | C07 | 179.7° | 180.0° |
| C01 | C02 | C21 | S22 | 168.7° | 2.7° |
| C01 | C02 | C21 | C25 | 16.4° | 177.6° |
| C06 | C01 | C02 | N03 | 0.9° | 0.0° |
| C06 | C01 | C02 | C21 | 178.3° | 180.0° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 180.0° |
| C01 | C06 | C05 | C16 | 179.2° | 180.0° |
| C01 | C06 | C07 | C09 | 70.0° | 56.5° |
| C01 | C06 | C07 | C13 | 111.2° | 123.7° |
| C02 | N03 | C04 | C05 | 0.6° | 0.1° |
| C02 | N03 | C04 | N08 | 179.4° | 180.0° |
| N03 | C02 | C21 | S22 | 13.9° | 177.3° |
| N03 | C02 | C21 | C25 | 161.1° | 2.4° |
| N03 | C02 | C01 | H1 | 179.1° | 179.8° |
| C21 | C02 | N03 | C04 | 178.0° | 180.0° |
| C02 | C21 | S22 | C25 | 175.8° | 179.7° |
| C02 | C21 | S22 | C23 | 176.4° | 180.0° |
| C02 | C21 | C25 | C24 | 173.0° | 180.0° |
| C02 | C21 | C25 | C26 | 5.4° | 0.1° |
| C21 | C02 | C01 | H1 | 1.7° | 0.3° |
| N03 | C04 | C05 | N08 | 179.9° | 180.0° |
| N03 | C04 | C05 | C06 | 1.2° | 0.0° |
| N03 | C04 | C05 | C16 | 179.6° | 179.9° |
| N03 | C04 | N08 | C14 | 139.9° | 80.4° |
| N03 | C04 | N08 | C15 | 5.6° | 43.5° |
| C04 | C05 | C06 | C16 | 178.6° | 180.0° |
| C04 | C05 | C06 | C07 | 179.4° | 179.9° |
| C05 | C04 | N08 | C14 | 40.1° | 99.6° |
| C05 | C04 | N08 | C15 | 174.4° | 136.5° |
| C04 | C05 | C16 | N17 | 85.9° | 1.9° |
| C04 | C05 | C16 | N20 | 94.9° | 177.7° |
| N08 | C04 | C05 | C06 | 178.9° | 180.0° |
| N08 | C04 | C05 | C16 | 0.4° | 0.0° |
| C04 | N08 | C14 | C15 | 133.4° | 124.0° |
| C04 | N08 | C14 | C27 | 115.9° | 65.3° |
| C04 | N08 | C14 | C28 | 119.4° | 174.6° |
| C04 | N08 | C15 | H5 | 180.0° | 62.2° |
| C04 | N08 | C15 | H6 | 60.0° | 177.8° |
| C04 | N08 | C15 | H7 | 60.0° | 57.7° |
| C04 | N08 | C14 | H21 | 3.1° | 54.6° |
| C05 | C06 | C07 | C09 | 110.0° | 123.4° |
| C05 | C06 | C07 | C13 | 68.7° | 56.3° |
| C06 | C05 | C16 | N17 | 92.5° | 178.1° |
| C06 | C05 | C16 | N20 | 86.7° | 2.3° |
| C05 | C06 | C01 | H1 | 179.7° | 179.8° |
| C16 | C05 | C06 | C07 | 0.8° | 0.1° |
| C05 | C16 | N17 | N20 | 179.3° | 179.7° |
| C05 | C16 | N17 | N18 | 179.5° | 180.0° |
| C05 | C16 | N20 | N19 | 179.6° | 179.9° |
| C05 | C16 | N17 | H22 | 0.5° | 0.1° |
| C06 | C07 | C09 | C13 | 178.8° | 179.7° |
| C06 | C07 | C09 | C10 | 179.5° | 180.0° |
| C06 | C07 | C13 | C12 | 179.6° | 180.0° |
| C07 | C06 | C01 | H1 | 0.4° | 0.2° |
| C06 | C07 | C13 | H4 | 0.5° | 0.0° |
| C06 | C07 | C09 | H19 | 0.5° | 0.0° |
| C07 | C09 | C10 | H19 | 180.0° | 180.0° |
| C07 | C09 | C10 | C11 | 0.5° | 0.0° |
| C09 | C07 | C13 | C12 | 0.8° | 0.2° |
| C07 | C09 | C10 | H2 | 179.5° | 179.8° |
| C09 | C07 | C13 | H4 | 179.2° | 179.8° |
| C13 | C07 | C09 | C10 | 0.8° | 0.2° |
| C07 | C13 | C12 | C11 | 0.6° | 0.0° |
| C07 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C07 | C09 | H19 | 179.3° | 179.7° |
| C07 | C13 | C12 | H20 | 179.4° | 179.8° |
| N08 | C14 | C27 | C28 | 124.7° | 120.1° |
| N08 | C14 | C27 | H21 | 119.1° | 120.0° |
| N08 | C14 | C28 | H21 | 116.4° | 120.0° |
| C14 | N08 | C15 | H5 | 44.2° | 173.8° |
| C14 | N08 | C15 | H6 | 75.7° | 53.8° |
| C14 | N08 | C15 | H7 | 164.3° | 66.2° |
| N08 | C14 | C27 | H13 | 180.0° | 64.8° |
| N08 | C14 | C27 | H14 | 60.0° | 175.2° |
| N08 | C14 | C27 | H15 | 60.0° | 55.2° |
| N08 | C14 | C28 | H16 | 180.0° | 60.0° |
| N08 | C14 | C28 | H17 | 60.0° | 180.0° |
| N08 | C14 | C28 | H18 | 60.0° | 60.0° |
| C15 | N08 | C14 | C27 | 17.5° | 58.7° |
| C15 | N08 | C14 | C28 | 107.2° | 61.4° |
| N08 | C15 | H5 | H6 | 120.0° | 120.0° |
| N08 | C15 | H5 | H7 | 120.0° | 119.9° |
| N08 | C15 | H6 | H7 | 120.0° | 120.0° |
| C15 | N08 | C14 | H21 | 136.5° | 178.6° |
| C09 | C10 | C11 | H2 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C09 | C10 | C11 | H3 | 179.7° | 179.7° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C10 | C09 | H19 | 179.6° | 180.0° |
| C10 | C11 | C12 | H20 | 179.7° | 180.0° |
| C11 | C12 | C13 | H20 | 180.0° | 179.8° |
| C12 | C11 | C10 | H2 | 179.7° | 180.0° |
| C11 | C12 | C13 | H4 | 179.4° | 180.0° |
| C13 | C12 | C11 | H3 | 179.6° | 179.7° |
| C27 | C14 | C28 | H21 | 116.2° | 120.0° |
| C14 | C27 | H13 | H14 | 120.0° | 120.0° |
| C14 | C27 | H13 | H15 | 120.0° | 119.9° |
| C14 | C27 | H14 | H15 | 120.0° | 120.0° |
| C27 | C14 | C28 | H16 | 52.6° | 180.0° |
| C27 | C14 | C28 | H17 | 67.5° | 60.0° |
| C27 | C14 | C28 | H18 | 172.5° | 60.1° |
| C28 | C14 | C27 | H13 | 55.3° | 55.3° |
| C28 | C14 | C27 | H14 | 175.3° | 64.8° |
| C28 | C14 | C27 | H15 | 64.7° | 175.2° |
| C14 | C28 | H16 | H17 | 120.0° | 120.0° |
| C14 | C28 | H16 | H18 | 120.0° | 119.9° |
| C14 | C28 | H17 | H18 | 120.0° | 120.0° |
| C16 | N17 | N18 | H22 | 180.0° | 180.0° |
| C16 | N17 | N18 | N19 | 0.0° | 0.0° |
| N17 | C16 | N20 | N19 | 0.3° | 0.5° |
| N20 | C16 | N17 | N18 | 0.2° | 0.3° |
| C16 | N20 | N19 | N18 | 0.3° | 0.5° |
| N20 | C16 | N17 | H22 | 179.8° | 179.8° |
| N17 | N18 | N19 | N20 | 0.2° | 0.3° |
| N19 | N18 | N17 | H22 | 180.0° | 180.0° |
| C21 | S22 | C23 | C24 | 3.3° | 0.2° |
| S22 | C21 | C25 | C24 | 2.2° | 0.3° |
| S22 | C21 | C25 | C26 | 179.4° | 179.8° |
| C21 | S22 | C23 | H8 | 176.7° | 179.9° |
| C25 | C21 | S22 | C23 | 0.6° | 0.3° |
| C21 | C25 | C24 | C23 | 4.7° | 0.1° |
| C21 | C25 | C24 | C26 | 178.5° | 179.9° |
| C21 | C25 | C24 | H9 | 175.3° | 179.9° |
| C21 | C25 | C26 | H10 | 89.1° | 83.1° |
| C21 | C25 | C26 | H11 | 150.9° | 156.9° |
| C21 | C25 | C26 | H12 | 30.9° | 36.9° |
| S22 | C23 | C24 | H8 | 180.0° | 179.8° |
| S22 | C23 | C24 | C25 | 5.1° | 0.1° |
| S22 | C23 | C24 | H9 | 174.9° | 179.9° |
| C23 | C24 | C25 | H9 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 176.7° | 180.0° |
| C25 | C24 | C23 | H8 | 174.9° | 180.0° |
| C24 | C25 | C26 | H10 | 89.2° | 97.0° |
| C24 | C25 | C26 | H11 | 30.8° | 23.0° |
| C24 | C25 | C26 | H12 | 150.8° | 143.1° |
| C26 | C25 | C24 | H9 | 3.2° | 0.1° |
| C25 | C26 | H10 | H11 | 120.0° | 120.0° |
| C25 | C26 | H10 | H12 | 120.0° | 120.0° |
| C25 | C26 | H11 | H12 | 120.0° | 120.1° |
| H2 | C10 | C11 | H3 | 0.3° | 0.0° |
| H2 | C10 | C09 | H19 | 0.4° | 0.3° |
| H3 | C11 | C12 | H20 | 0.3° | 0.0° |
| H4 | C13 | C12 | H20 | 0.6° | 0.2° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C23 | C24 | H9 | 5.1° | 0.1° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H13 | C27 | H14 | H15 | 120.0° | 120.1° |
| H13 | C27 | C14 | H21 | 61.0° | 175.2° |
| H14 | C27 | C14 | H21 | 59.0° | 55.2° |
| H15 | C27 | C14 | H21 | 179.0° | 64.8° |
| H16 | C28 | H17 | H18 | 120.0° | 120.0° |
| H16 | C28 | C14 | H21 | 63.7° | 60.0° |
| H17 | C28 | C14 | H21 | 176.3° | 60.0° |
| H18 | C28 | C14 | H21 | 56.3° | 180.0° |
