JW4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C30 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.36Å | 1.39Å | Aromatic |
| C25 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | O11 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C08 | doub | 1.37Å | 1.38Å | Aromatic |
| O11 | N10 | sing | 1.21Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.48Å | 1.46Å | |
| C07 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C01 | sing | 1.48Å | 1.45Å | |
| C08 | C09 | sing | 1.42Å | 1.42Å | Aromatic |
| N10 | C09 | doub | 1.30Å | 1.34Å | Aromatic |
| C22 | C21 | sing | 1.42Å | 1.41Å | Aromatic |
| C22 | N29 | sing | 1.34Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| N29 | C28 | doub | 1.31Å | 1.35Å | Aromatic |
| C09 | C14 | sing | 1.51Å | 1.48Å | |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | N15 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.31Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | O11 | 116.9° | 126.9° |
| C13 | C12 | C08 | 134.4° | 126.8° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C30 | C25 | C24 | 119.2° | 119.7° |
| C30 | C25 | C07 | 122.5° | 119.7° |
| C25 | C30 | H21 | 109.5° | 109.5° |
| C25 | C30 | H22 | 109.5° | 109.5° |
| C25 | C30 | H23 | 109.5° | 109.5° |
| C25 | C24 | C23 | 120.7° | 121.2° |
| C24 | C25 | C07 | 118.3° | 120.6° |
| C25 | C24 | H17 | 119.7° | 119.4° |
| C24 | C23 | C22 | 122.1° | 120.2° |
| C24 | C23 | H16 | 119.0° | 119.9° |
| C23 | C24 | H17 | 119.6° | 119.3° |
| C25 | C07 | C05 | 121.0° | 120.4° |
| C25 | C07 | C21 | 120.6° | 119.2° |
| O11 | C12 | C08 | 108.7° | 106.3° |
| C12 | O11 | N10 | 110.1° | 111.8° |
| C12 | C08 | C01 | 125.2° | 128.2° |
| C12 | C08 | C09 | 104.2° | 103.7° |
| O11 | N10 | C09 | 105.3° | 111.9° |
| C23 | C22 | C21 | 118.6° | 119.3° |
| C23 | C22 | N29 | 118.9° | 120.9° |
| C22 | C23 | H16 | 119.0° | 119.9° |
| C05 | C07 | C21 | 118.4° | 120.4° |
| C07 | C05 | C06 | 121.9° | 120.2° |
| C07 | C05 | C04 | 121.1° | 120.2° |
| C07 | C21 | C22 | 119.8° | 119.5° |
| C07 | C21 | C26 | 123.7° | 121.4° |
| C05 | C06 | C01 | 121.6° | 120.3° |
| C06 | C05 | C04 | 117.0° | 119.6° |
| C05 | C06 | H2 | 119.2° | 119.8° |
| C06 | C01 | C08 | 119.0° | 119.9° |
| C06 | C01 | C02 | 120.0° | 120.3° |
| C01 | C06 | H2 | 119.2° | 119.9° |
| C01 | C08 | C09 | 130.6° | 128.2° |
| C08 | C01 | C02 | 120.9° | 119.8° |
| C08 | C09 | N10 | 111.6° | 106.3° |
| C08 | C09 | C14 | 128.9° | 126.9° |
| N10 | C09 | C14 | 119.5° | 126.8° |
| C21 | C22 | N29 | 122.6° | 119.8° |
| C22 | C21 | C26 | 116.5° | 119.1° |
| C22 | N29 | C28 | 118.8° | 121.3° |
| C05 | C04 | C03 | 122.7° | 119.6° |
| C05 | C04 | N17 | 132.2° | 133.4° |
| C01 | C02 | C03 | 119.0° | 120.0° |
| C01 | C02 | H1 | 120.5° | 120.0° |
| C21 | C26 | C27 | 120.9° | 118.2° |
| C21 | C26 | H18 | 119.5° | 120.9° |
| N29 | C28 | C27 | 123.6° | 121.7° |
| N29 | C28 | H20 | 118.2° | 119.1° |
| C09 | C14 | H6 | 109.5° | 109.5° |
| C09 | C14 | H7 | 109.5° | 109.5° |
| C09 | C14 | H8 | 109.5° | 109.5° |
| C03 | C04 | N17 | 105.1° | 107.0° |
| C04 | C03 | C02 | 119.8° | 120.1° |
| C04 | C03 | N15 | 110.8° | 106.0° |
| C04 | N17 | C16 | 106.4° | 109.7° |
| C02 | C03 | N15 | 129.4° | 133.9° |
| C03 | C02 | H1 | 120.5° | 120.0° |
| C03 | N15 | C16 | 104.7° | 107.3° |
| C03 | N15 | H9 | 127.6° | 126.3° |
| N17 | C16 | N15 | 113.0° | 110.1° |
| N17 | C16 | C18 | 123.9° | 124.9° |
| C26 | C27 | C28 | 117.6° | 119.9° |
| C27 | C26 | H18 | 119.6° | 120.9° |
| C26 | C27 | H19 | 121.2° | 120.1° |
| C28 | C27 | H19 | 121.2° | 120.0° |
| C27 | C28 | H20 | 118.2° | 119.2° |
| N15 | C16 | C18 | 123.1° | 125.0° |
| C16 | N15 | H9 | 127.6° | 126.4° |
| C16 | C18 | C20 | 119.3° | 117.5° |
| C16 | C18 | C19 | 118.1° | 117.5° |
| C16 | C18 | H11 | 116.0° | 115.5° |
| C20 | C18 | C19 | 59.7° | 60.0° |
| C18 | C20 | C19 | 60.2° | 60.0° |
| C20 | C18 | H11 | 116.0° | 117.5° |
| C18 | C20 | H14 | 120.0° | 117.5° |
| C18 | C20 | H15 | 119.9° | 117.5° |
| C18 | C19 | C20 | 60.1° | 60.0° |
| C19 | C18 | H11 | 116.0° | 117.6° |
| C18 | C19 | H12 | 120.0° | 117.5° |
| C18 | C19 | H13 | 119.9° | 117.5° |
| C20 | C19 | H12 | 120.0° | 117.5° |
| C20 | C19 | H13 | 120.0° | 117.5° |
| C19 | C20 | H14 | 119.9° | 117.5° |
| C19 | C20 | H15 | 119.9° | 117.5° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 115.5° |
| H14 | C20 | H15 | 109.5° | 115.6° |
| H21 | C30 | H22 | 109.4° | 109.5° |
| H21 | C30 | H23 | 109.5° | 109.4° |
| H22 | C30 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | O11 | C08 | 179.2° | 179.6° |
| C13 | C12 | O11 | N10 | 179.8° | 180.0° |
| C13 | C12 | C08 | C01 | 1.7° | 0.3° |
| C13 | C12 | C08 | C09 | 179.6° | 180.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C30 | C25 | C24 | C07 | 179.9° | 179.5° |
| C30 | C25 | C24 | C23 | 179.8° | 180.0° |
| C30 | C25 | C07 | C05 | 0.1° | 0.3° |
| C30 | C25 | C07 | C21 | 179.8° | 180.0° |
| C30 | C25 | C24 | H17 | 0.2° | 0.5° |
| C25 | C30 | H21 | H22 | 120.0° | 120.1° |
| C25 | C30 | H21 | H23 | 120.0° | 120.0° |
| C25 | C30 | H22 | H23 | 120.0° | 120.0° |
| C25 | C24 | C23 | H17 | 180.0° | 179.5° |
| C25 | C24 | C23 | C22 | 0.2° | 0.3° |
| C24 | C25 | C07 | C05 | 179.9° | 179.8° |
| C24 | C25 | C07 | C21 | 0.1° | 0.6° |
| C25 | C24 | C23 | H16 | 179.7° | 179.8° |
| C24 | C25 | C30 | H21 | 90.0° | 89.9° |
| C24 | C25 | C30 | H22 | 150.0° | 150.0° |
| C24 | C25 | C30 | H23 | 30.0° | 30.0° |
| C23 | C24 | C25 | C07 | 0.2° | 0.5° |
| C24 | C23 | C22 | H16 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.3° | 0.1° |
| C24 | C23 | C22 | N29 | 179.6° | 180.0° |
| C25 | C07 | C05 | C21 | 179.9° | 179.7° |
| C25 | C07 | C05 | C06 | 88.7° | 90.3° |
| C25 | C07 | C21 | C22 | 0.2° | 0.4° |
| C25 | C07 | C05 | C04 | 91.9° | 89.7° |
| C25 | C07 | C21 | C26 | 179.9° | 179.8° |
| C07 | C25 | C24 | H17 | 179.8° | 180.0° |
| C07 | C25 | C30 | H21 | 90.0° | 90.6° |
| C07 | C25 | C30 | H22 | 30.0° | 29.5° |
| C07 | C25 | C30 | H23 | 150.0° | 149.5° |
| O11 | C12 | C08 | C01 | 179.3° | 179.9° |
| O11 | C12 | C08 | C09 | 0.6° | 0.4° |
| C12 | O11 | N10 | C09 | 1.0° | 0.3° |
| O11 | C12 | C13 | H3 | 0.0° | 0.0° |
| O11 | C12 | C13 | H4 | 120.0° | 120.0° |
| O11 | C12 | C13 | H5 | 120.0° | 120.0° |
| C08 | C12 | O11 | N10 | 1.0° | 0.5° |
| C12 | C08 | C01 | C06 | 57.1° | 64.4° |
| C12 | C08 | C01 | C09 | 178.4° | 179.6° |
| C12 | C08 | C09 | N10 | 0.1° | 0.3° |
| C12 | C08 | C01 | C02 | 124.0° | 115.4° |
| C12 | C08 | C09 | C14 | 179.6° | 179.8° |
| C08 | C12 | C13 | H3 | 179.0° | 179.5° |
| C08 | C12 | C13 | H4 | 59.0° | 60.5° |
| C08 | C12 | C13 | H5 | 61.0° | 59.5° |
| O11 | N10 | C09 | C08 | 0.6° | 0.0° |
| O11 | N10 | C09 | C14 | 179.8° | 179.9° |
| C23 | C22 | C21 | C07 | 0.2° | 0.1° |
| C23 | C22 | C21 | N29 | 179.9° | 179.9° |
| C23 | C22 | C21 | C26 | 180.0° | 180.0° |
| C23 | C22 | N29 | C28 | 180.0° | 180.0° |
| C22 | C23 | C24 | H17 | 179.7° | 179.8° |
| C07 | C05 | C06 | C04 | 179.5° | 180.0° |
| C07 | C05 | C06 | C01 | 179.9° | 180.0° |
| C05 | C07 | C21 | C22 | 179.9° | 180.0° |
| C05 | C07 | C21 | C26 | 0.1° | 0.1° |
| C07 | C05 | C04 | C03 | 179.5° | 180.0° |
| C07 | C05 | C04 | N17 | 0.6° | 0.1° |
| C07 | C05 | C06 | H2 | 0.1° | 0.0° |
| C21 | C07 | C05 | C06 | 91.3° | 90.0° |
| C07 | C21 | C22 | C26 | 179.8° | 179.9° |
| C07 | C21 | C22 | N29 | 179.7° | 180.0° |
| C21 | C07 | C05 | C04 | 88.1° | 89.9° |
| C07 | C21 | C26 | C27 | 179.6° | 179.9° |
| C07 | C21 | C26 | H18 | 0.4° | 0.1° |
| C05 | C06 | C01 | H2 | 180.0° | 180.0° |
| C05 | C06 | C01 | C08 | 179.4° | 179.8° |
| C05 | C06 | C01 | C02 | 0.6° | 0.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | N17 | 179.9° | 180.0° |
| C06 | C01 | C08 | C02 | 178.8° | 179.8° |
| C06 | C01 | C08 | C09 | 121.2° | 115.2° |
| C01 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C06 | C01 | C02 | H1 | 179.7° | 180.0° |
| C01 | C08 | C09 | N10 | 178.6° | 180.0° |
| C01 | C08 | C09 | C14 | 0.9° | 0.1° |
| C08 | C01 | C02 | C03 | 179.1° | 179.8° |
| C08 | C01 | C02 | H1 | 0.8° | 0.2° |
| C08 | C01 | C06 | H2 | 0.6° | 0.3° |
| C08 | C09 | N10 | C14 | 179.6° | 180.0° |
| C09 | C08 | C01 | C02 | 57.6° | 65.0° |
| C08 | C09 | C14 | H6 | 179.5° | 90.0° |
| C08 | C09 | C14 | H7 | 59.5° | 150.0° |
| C08 | C09 | C14 | H8 | 60.5° | 30.0° |
| N10 | C09 | C14 | H6 | 0.0° | 90.0° |
| N10 | C09 | C14 | H7 | 120.0° | 29.9° |
| N10 | C09 | C14 | H8 | 120.0° | 150.0° |
| C21 | C22 | N29 | C28 | 0.1° | 0.0° |
| C22 | C21 | C26 | C27 | 0.1° | 0.0° |
| C21 | C22 | C23 | H16 | 179.7° | 180.0° |
| C22 | C21 | C26 | H18 | 179.9° | 179.9° |
| N29 | C22 | C21 | C26 | 0.1° | 0.1° |
| C22 | N29 | C28 | C27 | 0.1° | 0.0° |
| N29 | C22 | C23 | H16 | 0.4° | 0.1° |
| C22 | N29 | C28 | H20 | 179.9° | 180.0° |
| C05 | C04 | C03 | N17 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | N15 | 179.5° | 180.0° |
| C05 | C04 | N17 | C16 | 179.4° | 179.9° |
| C04 | C05 | C06 | H2 | 179.5° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | N15 | 179.3° | 180.0° |
| C02 | C01 | C06 | H2 | 179.4° | 180.0° |
| C21 | C26 | C27 | H18 | 180.0° | 180.0° |
| C21 | C26 | C27 | C28 | 0.1° | 0.0° |
| C21 | C26 | C27 | H19 | 179.9° | 180.0° |
| N29 | C28 | C27 | C26 | 0.2° | 0.0° |
| N29 | C28 | C27 | H20 | 180.0° | 180.0° |
| N29 | C28 | C27 | H19 | 179.9° | 180.0° |
| C09 | C14 | H6 | H7 | 120.0° | 120.0° |
| C09 | C14 | H6 | H8 | 120.0° | 120.0° |
| C09 | C14 | H7 | H8 | 120.0° | 120.0° |
| C04 | C03 | C02 | N15 | 179.2° | 180.0° |
| C03 | C04 | N17 | C16 | 0.4° | 0.0° |
| C04 | C03 | N15 | C16 | 0.1° | 0.0° |
| C04 | C03 | C02 | H1 | 179.9° | 180.0° |
| C04 | C03 | N15 | H9 | 179.9° | 180.0° |
| N17 | C04 | C03 | C02 | 179.7° | 180.0° |
| N17 | C04 | C03 | N15 | 0.3° | 0.0° |
| C04 | N17 | C16 | N15 | 0.4° | 0.0° |
| C04 | N17 | C16 | C18 | 179.5° | 179.9° |
| C02 | C03 | N15 | C16 | 179.3° | 179.9° |
| C02 | C03 | N15 | H9 | 0.6° | 0.0° |
| C03 | N15 | C16 | N17 | 0.2° | 0.0° |
| C03 | N15 | C16 | H9 | 180.0° | 180.0° |
| C03 | N15 | C16 | C18 | 179.3° | 179.9° |
| N15 | C03 | C02 | H1 | 0.8° | 0.0° |
| N17 | C16 | N15 | C18 | 179.1° | 179.9° |
| N17 | C16 | C18 | C20 | 150.1° | 94.9° |
| N17 | C16 | C18 | C19 | 140.8° | 163.6° |
| N17 | C16 | N15 | H9 | 179.8° | 180.0° |
| N17 | C16 | C18 | H11 | 3.7° | 50.7° |
| C26 | C27 | C28 | H19 | 180.0° | 180.0° |
| C26 | C27 | C28 | H20 | 179.8° | 179.9° |
| C28 | C27 | C26 | H18 | 179.8° | 180.0° |
| N15 | C16 | C18 | C20 | 30.9° | 85.0° |
| N15 | C16 | C18 | C19 | 38.3° | 16.3° |
| N15 | C16 | C18 | H11 | 177.2° | 129.4° |
| C16 | C18 | C20 | C19 | 107.4° | 107.5° |
| C16 | C18 | C20 | H11 | 146.4° | 144.9° |
| C16 | C18 | C19 | H11 | 144.5° | 145.0° |
| C18 | C16 | N15 | H9 | 0.7° | 0.1° |
| C16 | C18 | C19 | H12 | 0.3° | 0.0° |
| C16 | C18 | C19 | H13 | 141.3° | 145.0° |
| C16 | C18 | C20 | H14 | 143.1° | 145.1° |
| C16 | C18 | C20 | H15 | 2.1° | 0.1° |
| C20 | C18 | C19 | H11 | 106.2° | 107.5° |
| C18 | C20 | C19 | H14 | 109.5° | 107.5° |
| C18 | C20 | C19 | H15 | 109.5° | 107.5° |
| C20 | C18 | C19 | H12 | 109.5° | 107.5° |
| C20 | C18 | C19 | H13 | 109.5° | 107.5° |
| C18 | C20 | H14 | H15 | 144.7° | 145.8° |
| C18 | C19 | H12 | H13 | 144.7° | 145.7° |
| C20 | C19 | H12 | H13 | 144.6° | 145.6° |
| C19 | C20 | H14 | H15 | 144.6° | 145.7° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H11 | C18 | C19 | H12 | 144.3° | 145.0° |
| H11 | C18 | C19 | H13 | 3.3° | 0.0° |
| H11 | C18 | C20 | H14 | 3.3° | 0.2° |
| H11 | C18 | C20 | H15 | 144.3° | 145.0° |
| H12 | C19 | C20 | H14 | 140.9° | 145.0° |
| H12 | C19 | C20 | H15 | 0.0° | 0.0° |
| H13 | C19 | C20 | H14 | 0.1° | 0.0° |
| H13 | C19 | C20 | H15 | 141.0° | 145.0° |
| H16 | C23 | C24 | H17 | 0.3° | 0.3° |
| H18 | C26 | C27 | H19 | 0.2° | 0.0° |
| H19 | C27 | C28 | H20 | 0.2° | 0.0° |
| H21 | C30 | H22 | H23 | 120.0° | 119.9° |
