WJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C04 | sing | 1.53Å | 1.34Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| C05 | C23 | sing | 1.53Å | 1.54Å | |
| N09 | C10 | sing | 1.39Å | 1.47Å | |
| N09 | C07 | sing | 1.35Å | 1.47Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C06 | C23 | sing | 1.53Å | 1.54Å | |
| N16 | C10 | doub | 1.32Å | 1.36Å | Aromatic |
| N16 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| BR15 | C14 | sing | 1.89Å | 1.94Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | O08 | doub | 1.21Å | 1.19Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.54Å | |
| N18 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | N22 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.36Å | Aromatic |
| N22 | C21 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| N09 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C04 | 132.3° | 109.5° |
| C01 | C02 | C03 | 95.3° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C01 | C02 | H9 | 90.0° | 109.4° |
| C04 | C02 | C03 | 132.4° | 109.5° |
| C02 | C04 | C05 | 111.2° | 109.5° |
| C04 | C02 | H9 | 90.0° | 109.5° |
| C02 | C04 | H13 | 109.0° | 109.4° |
| C02 | C04 | H14 | 109.0° | 109.5° |
| C03 | C02 | H9 | 90.0° | 109.5° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| C02 | C03 | H11 | 109.5° | 109.5° |
| C02 | C03 | H12 | 109.4° | 109.5° |
| C04 | C05 | C06 | 116.2° | 117.5° |
| C04 | C05 | C23 | 115.7° | 117.5° |
| C05 | C04 | H13 | 109.0° | 109.4° |
| C05 | C04 | H14 | 109.0° | 109.5° |
| C04 | C05 | H15 | 117.4° | 115.5° |
| C06 | C05 | C23 | 60.0° | 60.0° |
| C05 | C06 | C07 | 118.6° | 117.5° |
| C05 | C06 | C23 | 59.9° | 60.0° |
| C06 | C05 | H15 | 117.5° | 117.5° |
| C05 | C06 | H16 | 116.7° | 117.5° |
| C05 | C23 | C06 | 60.1° | 60.0° |
| C05 | C23 | C24 | 117.0° | 117.5° |
| C05 | C23 | C25 | 113.3° | 117.5° |
| C23 | C05 | H15 | 117.6° | 117.5° |
| C10 | N09 | C07 | 119.4° | 120.0° |
| N09 | C10 | N16 | 118.9° | 119.5° |
| N09 | C10 | C11 | 121.1° | 119.5° |
| C10 | N09 | H23 | 120.3° | 119.9° |
| N09 | C07 | C06 | 121.6° | 120.0° |
| N09 | C07 | O08 | 119.0° | 120.0° |
| C07 | N09 | H23 | 120.3° | 120.1° |
| C07 | C06 | C23 | 116.2° | 117.5° |
| C06 | C07 | O08 | 119.4° | 120.0° |
| C07 | C06 | H16 | 116.6° | 115.5° |
| C06 | C23 | C24 | 114.0° | 117.5° |
| C06 | C23 | C25 | 117.3° | 117.5° |
| C23 | C06 | H16 | 116.8° | 117.5° |
| C10 | N16 | C14 | 120.4° | 121.8° |
| N16 | C10 | C11 | 120.0° | 120.9° |
| N16 | C14 | BR15 | 119.7° | 119.7° |
| N16 | C14 | C13 | 120.0° | 120.6° |
| BR15 | C14 | C13 | 120.4° | 119.7° |
| C10 | C11 | C12 | 119.8° | 119.2° |
| C10 | C11 | H17 | 120.1° | 120.4° |
| C14 | C13 | C12 | 119.8° | 119.1° |
| C14 | C13 | C17 | 119.9° | 120.5° |
| C24 | C23 | C25 | 120.6° | 115.5° |
| C23 | C24 | H3 | 109.5° | 109.5° |
| C23 | C24 | H4 | 109.5° | 109.5° |
| C23 | C24 | H5 | 109.5° | 109.5° |
| C23 | C25 | H20 | 109.5° | 109.5° |
| C23 | C25 | H21 | 109.5° | 109.5° |
| C23 | C25 | H22 | 109.4° | 109.5° |
| C11 | C12 | C13 | 120.1° | 118.4° |
| C12 | C11 | H17 | 120.1° | 120.4° |
| C11 | C12 | H18 | 119.9° | 120.8° |
| C12 | C13 | C17 | 120.3° | 120.5° |
| C13 | C12 | H18 | 120.0° | 120.8° |
| C13 | C17 | N18 | 120.3° | 119.2° |
| C13 | C17 | N22 | 119.7° | 119.2° |
| C17 | N18 | C19 | 119.9° | 120.7° |
| N18 | C17 | N22 | 119.9° | 121.6° |
| N18 | C19 | C20 | 120.0° | 119.2° |
| N18 | C19 | H19 | 120.0° | 120.3° |
| C17 | N22 | C21 | 120.5° | 120.7° |
| C19 | C20 | C21 | 119.8° | 118.6° |
| C19 | C20 | H1 | 120.1° | 120.7° |
| C20 | C19 | H19 | 120.0° | 120.4° |
| N22 | C21 | C20 | 119.9° | 119.2° |
| N22 | C21 | H2 | 120.1° | 120.3° |
| C21 | C20 | H1 | 120.1° | 120.7° |
| C20 | C21 | H2 | 120.1° | 120.5° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H3 | C24 | H5 | 109.4° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H10 | C03 | H12 | 109.5° | 109.4° |
| H11 | C03 | H12 | 109.5° | 109.4° |
| H13 | C04 | H14 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.4° | 109.4° |
| H20 | C25 | H22 | 109.5° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C04 | C03 | 180.0° | 120.0° |
| C01 | C02 | C04 | H9 | 90.0° | 120.0° |
| C01 | C02 | C03 | H9 | 90.0° | 119.9° |
| C01 | C02 | C04 | C05 | 179.9° | 65.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H10 | 180.0° | 60.0° |
| C01 | C02 | C03 | H11 | 60.0° | 180.0° |
| C01 | C02 | C03 | H12 | 60.0° | 60.0° |
| C01 | C02 | C04 | H13 | 59.7° | 175.0° |
| C01 | C02 | C04 | H14 | 59.8° | 55.0° |
| C04 | C02 | C03 | H9 | 90.0° | 120.1° |
| C02 | C04 | C05 | H13 | 120.3° | 119.9° |
| C02 | C04 | C05 | H14 | 120.3° | 120.0° |
| C02 | C04 | C05 | C06 | 174.2° | 116.4° |
| C02 | C04 | C05 | C23 | 106.7° | 175.0° |
| C04 | C02 | C01 | H6 | 180.0° | 60.0° |
| C04 | C02 | C01 | H7 | 60.0° | 180.0° |
| C04 | C02 | C01 | H8 | 60.0° | 60.0° |
| C04 | C02 | C03 | H10 | 0.0° | 60.0° |
| C04 | C02 | C03 | H11 | 120.0° | 60.0° |
| C04 | C02 | C03 | H12 | 120.0° | 180.0° |
| C02 | C04 | H13 | H14 | 119.2° | 120.0° |
| C02 | C04 | C05 | H15 | 39.2° | 29.3° |
| C03 | C02 | C04 | C05 | 0.0° | 175.0° |
| C03 | C02 | C01 | H6 | 0.0° | 60.0° |
| C03 | C02 | C01 | H7 | 120.1° | 60.0° |
| C03 | C02 | C01 | H8 | 120.0° | 180.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.1° |
| C02 | C03 | H10 | H12 | 120.0° | 120.0° |
| C02 | C03 | H11 | H12 | 120.0° | 120.0° |
| C03 | C02 | C04 | H13 | 120.3° | 55.1° |
| C03 | C02 | C04 | H14 | 120.2° | 65.0° |
| C04 | C05 | C06 | C23 | 105.9° | 107.5° |
| C04 | C05 | C06 | H15 | 146.6° | 145.0° |
| C04 | C05 | C23 | H15 | 145.8° | 145.0° |
| C04 | C05 | C06 | C07 | 148.8° | 145.0° |
| C04 | C05 | C23 | C24 | 3.2° | 0.0° |
| C04 | C05 | C23 | C25 | 144.0° | 145.0° |
| C05 | C04 | C02 | H9 | 90.0° | 54.9° |
| C05 | C04 | H13 | H14 | 119.2° | 120.1° |
| C04 | C05 | C06 | H16 | 1.1° | 0.0° |
| C06 | C05 | C23 | H15 | 107.4° | 107.5° |
| C05 | C06 | C07 | N09 | 33.9° | 175.9° |
| C05 | C06 | C07 | C23 | 68.4° | 68.6° |
| C05 | C06 | C07 | H16 | 147.8° | 145.7° |
| C05 | C06 | C23 | H16 | 106.9° | 107.5° |
| C05 | C06 | C07 | O08 | 147.3° | 4.0° |
| C06 | C05 | C23 | C24 | 103.6° | 107.5° |
| C06 | C05 | C23 | C25 | 109.2° | 107.5° |
| C06 | C05 | C04 | H13 | 65.5° | 3.6° |
| C06 | C05 | C04 | H14 | 53.9° | 123.6° |
| C05 | C23 | C24 | C25 | 144.8° | 145.7° |
| C05 | C23 | C24 | H3 | 180.0° | 60.0° |
| C05 | C23 | C24 | H4 | 60.0° | 180.0° |
| C05 | C23 | C24 | H5 | 60.0° | 60.0° |
| C23 | C05 | C04 | H13 | 133.1° | 65.1° |
| C23 | C05 | C04 | H14 | 13.6° | 55.0° |
| C05 | C23 | C25 | H20 | 180.0° | 54.7° |
| C05 | C23 | C25 | H21 | 60.0° | 174.7° |
| C05 | C23 | C25 | H22 | 60.0° | 65.3° |
| C10 | N09 | C07 | H23 | 180.0° | 179.9° |
| C10 | N09 | C07 | C06 | 179.1° | 174.6° |
| N09 | C10 | N16 | C11 | 179.8° | 179.8° |
| N09 | C10 | N16 | C14 | 180.0° | 179.7° |
| C10 | N09 | C07 | O08 | 0.2° | 5.4° |
| N09 | C10 | C11 | C12 | 179.7° | 180.0° |
| N09 | C10 | C11 | H17 | 0.3° | 0.0° |
| N09 | C07 | C06 | O08 | 178.8° | 179.9° |
| N09 | C07 | C06 | C23 | 102.3° | 107.3° |
| C07 | N09 | C10 | N16 | 62.8° | 5.1° |
| C07 | N09 | C10 | C11 | 117.4° | 174.7° |
| N09 | C07 | C06 | H16 | 113.9° | 38.4° |
| C07 | C06 | C23 | H16 | 143.8° | 145.0° |
| C07 | C06 | C23 | C24 | 142.2° | 145.0° |
| C07 | C06 | C23 | C25 | 6.8° | 0.0° |
| C07 | C06 | C05 | H15 | 2.2° | 0.0° |
| C06 | C07 | N09 | H23 | 0.9° | 5.3° |
| C23 | C06 | C07 | O08 | 78.9° | 72.6° |
| C06 | C23 | C24 | C25 | 147.9° | 145.7° |
| C06 | C23 | C24 | H3 | 112.7° | 128.6° |
| C06 | C23 | C24 | H4 | 7.4° | 111.4° |
| C06 | C23 | C24 | H5 | 127.4° | 8.6° |
| C06 | C23 | C25 | H20 | 112.8° | 13.9° |
| C06 | C23 | C25 | H21 | 127.2° | 106.1° |
| C06 | C23 | C25 | H22 | 7.2° | 133.8° |
| C10 | N16 | C14 | BR15 | 180.0° | 179.8° |
| C10 | N16 | C14 | C13 | 0.1° | 0.6° |
| N16 | C10 | C11 | C12 | 0.5° | 0.2° |
| N16 | C10 | C11 | H17 | 179.5° | 179.8° |
| N16 | C10 | N09 | H23 | 117.2° | 174.9° |
| N16 | C14 | BR15 | C13 | 180.0° | 179.2° |
| C14 | N16 | C10 | C11 | 0.2° | 0.1° |
| N16 | C14 | C13 | C12 | 0.2° | 0.8° |
| N16 | C14 | C13 | C17 | 179.8° | 179.7° |
| BR15 | C14 | C13 | C12 | 179.9° | 180.0° |
| BR15 | C14 | C13 | C17 | 0.3° | 0.5° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H18 | 179.4° | 180.0° |
| C11 | C10 | N09 | H23 | 62.6° | 5.2° |
| O08 | C07 | C06 | H16 | 65.0° | 141.7° |
| O08 | C07 | N09 | H23 | 179.8° | 174.6° |
| C14 | C13 | C12 | C11 | 0.4° | 0.5° |
| C14 | C13 | C12 | C17 | 179.6° | 179.5° |
| C14 | C13 | C17 | N18 | 120.6° | 179.8° |
| C14 | C13 | C17 | N22 | 59.8° | 0.6° |
| C14 | C13 | C12 | H18 | 179.6° | 179.5° |
| C23 | C24 | H3 | H4 | 120.0° | 120.1° |
| C23 | C24 | H3 | H5 | 120.0° | 120.0° |
| C23 | C24 | H4 | H5 | 120.0° | 120.0° |
| C24 | C23 | C05 | H15 | 149.0° | 145.0° |
| C24 | C23 | C06 | H16 | 1.6° | 0.0° |
| C24 | C23 | C25 | H20 | 34.0° | 159.6° |
| C24 | C23 | C25 | H21 | 85.9° | 39.6° |
| C24 | C23 | C25 | H22 | 154.1° | 80.5° |
| C25 | C23 | C24 | H3 | 35.3° | 85.7° |
| C25 | C23 | C24 | H4 | 155.3° | 34.3° |
| C25 | C23 | C24 | H5 | 84.7° | 154.3° |
| C25 | C23 | C05 | H15 | 1.8° | 0.0° |
| C25 | C23 | C06 | H16 | 150.6° | 145.0° |
| C23 | C25 | H20 | H21 | 120.0° | 120.0° |
| C23 | C25 | H20 | H22 | 120.0° | 120.0° |
| C23 | C25 | H21 | H22 | 120.0° | 120.1° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | C17 | 180.0° | 180.0° |
| C12 | C13 | C17 | N18 | 59.8° | 0.3° |
| C12 | C13 | C17 | N22 | 119.8° | 180.0° |
| C13 | C12 | C11 | H17 | 179.4° | 180.0° |
| C13 | C17 | N18 | N22 | 179.6° | 179.7° |
| C13 | C17 | N18 | C19 | 180.0° | 180.0° |
| C13 | C17 | N22 | C21 | 179.9° | 179.9° |
| C17 | C13 | C12 | H18 | 0.1° | 0.1° |
| C17 | N18 | C19 | C20 | 0.1° | 0.0° |
| N18 | C17 | N22 | C21 | 0.5° | 0.3° |
| C17 | N18 | C19 | H19 | 179.9° | 179.7° |
| C19 | N18 | C17 | N22 | 0.4° | 0.3° |
| N18 | C19 | C20 | H19 | 180.0° | 179.7° |
| N18 | C19 | C20 | C21 | 0.0° | 0.3° |
| N18 | C19 | C20 | H1 | 180.0° | 179.7° |
| C17 | N22 | C21 | C20 | 0.4° | 0.0° |
| C17 | N22 | C21 | H2 | 179.6° | 179.7° |
| C19 | C20 | C21 | N22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H2 | 179.9° | 179.9° |
| N22 | C21 | C20 | H2 | 180.0° | 179.7° |
| N22 | C21 | C20 | H1 | 179.9° | 179.7° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| H1 | C20 | C21 | H2 | 0.1° | 0.0° |
| H1 | C20 | C19 | H19 | 0.0° | 0.0° |
| H3 | C24 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H6 | C01 | C02 | H9 | 90.0° | 180.0° |
| H7 | C01 | C02 | H9 | 30.1° | 59.9° |
| H8 | C01 | C02 | H9 | 150.0° | 60.1° |
| H9 | C02 | C03 | H10 | 90.0° | 179.9° |
| H9 | C02 | C03 | H11 | 30.0° | 60.0° |
| H9 | C02 | C03 | H12 | 150.0° | 59.9° |
| H9 | C02 | C04 | H13 | 149.7° | 65.0° |
| H9 | C02 | C04 | H14 | 30.2° | 175.0° |
| H10 | C03 | H11 | H12 | 120.0° | 119.9° |
| H13 | C04 | C05 | H15 | 81.1° | 149.3° |
| H14 | C04 | C05 | H15 | 159.5° | 90.7° |
| H15 | C05 | C06 | H16 | 145.5° | 145.0° |
| H17 | C11 | C12 | H18 | 0.6° | 0.0° |
| H20 | C25 | H21 | H22 | 120.0° | 119.9° |
