2WJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C10 | sing | 1.48Å | 1.48Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.76Å | Aromatic |
| S13 | C5 | sing | 1.76Å | 1.77Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.21Å | |
| C12 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N4 | sing | 1.35Å | 1.36Å | |
| C5 | N4 | sing | 1.39Å | 1.39Å | |
| C5 | N6 | doub | 1.29Å | 1.30Å | Aromatic |
| C7 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C17 | 119.1° | 119.3° |
| C16 | C15 | C14 | 119.7° | 118.3° |
| C16 | C15 | H8 | 120.2° | 120.8° |
| C15 | C16 | H9 | 120.5° | 120.4° |
| C16 | C17 | N18 | 119.2° | 121.0° |
| C17 | C16 | H9 | 120.5° | 120.3° |
| C16 | C17 | H10 | 120.4° | 119.5° |
| C15 | C14 | C10 | 119.3° | 120.5° |
| C15 | C14 | C19 | 117.8° | 118.9° |
| C14 | C15 | H8 | 120.2° | 120.8° |
| C17 | N18 | C19 | 124.6° | 121.9° |
| N18 | C17 | H10 | 120.4° | 119.5° |
| C10 | C14 | C19 | 122.8° | 120.6° |
| C14 | C10 | C11 | 118.5° | 120.1° |
| C14 | C10 | C9 | 122.1° | 120.2° |
| C14 | C19 | N18 | 119.6° | 120.6° |
| C14 | C19 | H11 | 120.2° | 119.8° |
| N18 | C19 | H11 | 120.2° | 119.7° |
| C12 | C11 | C10 | 120.3° | 119.9° |
| C11 | C12 | S13 | 129.9° | 131.1° |
| C11 | C12 | C7 | 120.6° | 120.4° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.4° | 119.7° |
| C10 | C11 | H7 | 119.8° | 120.1° |
| C12 | S13 | C5 | 89.4° | 90.4° |
| S13 | C12 | C7 | 109.4° | 108.4° |
| S13 | C5 | N4 | 126.1° | 124.8° |
| S13 | C5 | N6 | 111.0° | 110.4° |
| O3 | C2 | C1 | 118.5° | 120.0° |
| O3 | C2 | N4 | 122.0° | 120.0° |
| C12 | C7 | N6 | 112.5° | 112.8° |
| C12 | C7 | C8 | 118.5° | 118.5° |
| C10 | C9 | C8 | 120.7° | 120.6° |
| C10 | C9 | H6 | 119.6° | 119.7° |
| C1 | C2 | N4 | 119.5° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N4 | C5 | 127.4° | 120.0° |
| C2 | N4 | H4 | 116.3° | 120.0° |
| N4 | C5 | N6 | 122.9° | 124.8° |
| C5 | N4 | H4 | 116.3° | 120.0° |
| C5 | N6 | C7 | 117.8° | 118.0° |
| N6 | C7 | C8 | 129.0° | 128.7° |
| C7 | C8 | C9 | 120.4° | 120.8° |
| C7 | C8 | H5 | 119.8° | 119.6° |
| C9 | C8 | H5 | 119.8° | 119.6° |
| C8 | C9 | H6 | 119.7° | 119.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 0.8° | 0.1° |
| C16 | C15 | C14 | C10 | 178.5° | 180.0° |
| C16 | C15 | C14 | C19 | 2.1° | 0.3° |
| C15 | C16 | C17 | H10 | 179.3° | 180.0° |
| C17 | C16 | C15 | C14 | 0.6° | 0.0° |
| C16 | C17 | N18 | H10 | 180.0° | 179.9° |
| C16 | C17 | N18 | C19 | 0.6° | 0.3° |
| C17 | C16 | C15 | H8 | 179.4° | 180.0° |
| C15 | C14 | C10 | C19 | 176.2° | 179.8° |
| C15 | C14 | C19 | N18 | 2.4° | 0.5° |
| C15 | C14 | C10 | C11 | 19.9° | 179.7° |
| C15 | C14 | C10 | C9 | 158.4° | 0.2° |
| C14 | C15 | C16 | H9 | 179.4° | 180.0° |
| C15 | C14 | C19 | H11 | 177.6° | 179.7° |
| C17 | N18 | C19 | C14 | 1.1° | 0.6° |
| N18 | C17 | C16 | H9 | 179.2° | 179.9° |
| C17 | N18 | C19 | H11 | 178.9° | 179.6° |
| C10 | C14 | C19 | N18 | 178.7° | 179.7° |
| C14 | C10 | C11 | C12 | 178.3° | 180.0° |
| C14 | C10 | C11 | C9 | 178.4° | 180.0° |
| C14 | C10 | C9 | C8 | 178.2° | 180.0° |
| C14 | C10 | C9 | H6 | 1.9° | 0.0° |
| C14 | C10 | C11 | H7 | 1.7° | 0.1° |
| C10 | C14 | C15 | H8 | 1.4° | 0.0° |
| C10 | C14 | C19 | H11 | 1.3° | 0.1° |
| C14 | C19 | N18 | H11 | 180.0° | 179.8° |
| C19 | C14 | C10 | C11 | 163.8° | 0.0° |
| C19 | C14 | C10 | C9 | 17.8° | 180.0° |
| C19 | C14 | C15 | H8 | 177.8° | 179.8° |
| C19 | N18 | C17 | H10 | 179.5° | 179.7° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | S13 | C7 | 179.2° | 179.7° |
| C11 | C12 | S13 | C5 | 179.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C7 | N6 | 179.4° | 180.0° |
| C11 | C12 | C7 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | S13 | 179.4° | 179.7° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H6 | 179.8° | 180.0° |
| C12 | S13 | C5 | N4 | 178.9° | 179.9° |
| C12 | S13 | C5 | N6 | 0.5° | 0.3° |
| S13 | C12 | C7 | N6 | 0.1° | 0.2° |
| S13 | C12 | C7 | C8 | 179.9° | 179.8° |
| S13 | C12 | C11 | H7 | 0.6° | 0.4° |
| C5 | S13 | C12 | C7 | 0.2° | 0.3° |
| S13 | C5 | N4 | C2 | 1.5° | 179.7° |
| S13 | C5 | N4 | N6 | 179.3° | 179.7° |
| S13 | C5 | N6 | C7 | 0.7° | 0.2° |
| S13 | C5 | N4 | H4 | 178.5° | 0.3° |
| O3 | C2 | C1 | N4 | 179.5° | 180.0° |
| O3 | C2 | N4 | C5 | 2.5° | 0.0° |
| O3 | C2 | C1 | H1 | 0.0° | 89.9° |
| O3 | C2 | C1 | H2 | 120.0° | 30.0° |
| O3 | C2 | C1 | H3 | 120.0° | 150.0° |
| O3 | C2 | N4 | H4 | 177.5° | 180.0° |
| C12 | C7 | N6 | C5 | 0.6° | 0.0° |
| C12 | C7 | N6 | C8 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.6° | 0.0° |
| C12 | C7 | C8 | H5 | 179.4° | 180.0° |
| C7 | C12 | C11 | H7 | 179.7° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C10 | C9 | C8 | H6 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C9 | C10 | C11 | H7 | 179.9° | 180.0° |
| C1 | C2 | N4 | C5 | 178.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N4 | H4 | 1.9° | 0.0° |
| C2 | N4 | C5 | H4 | 180.0° | 180.0° |
| C2 | N4 | C5 | N6 | 179.2° | 0.0° |
| N4 | C2 | C1 | H1 | 179.4° | 90.0° |
| N4 | C2 | C1 | H2 | 60.5° | 150.0° |
| N4 | C2 | C1 | H3 | 59.4° | 30.1° |
| N4 | C5 | N6 | C7 | 178.7° | 180.0° |
| C5 | N6 | C7 | C8 | 179.5° | 180.0° |
| N6 | C5 | N4 | H4 | 0.8° | 180.0° |
| N6 | C7 | C8 | C9 | 179.5° | 180.0° |
| N6 | C7 | C8 | H5 | 0.5° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | H6 | 179.8° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
| H5 | C8 | C9 | H6 | 0.2° | 0.0° |
| H8 | C15 | C16 | H9 | 0.6° | 0.0° |
| H9 | C16 | C17 | H10 | 0.7° | 0.0° |
