3WJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N6 | sing | 1.32Å | 1.31Å | Aromatic |
| N17 | C11 | sing | 1.38Å | 1.38Å | |
| C11 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N6 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.37Å | 1.36Å | |
| O15 | C10 | doub | 1.22Å | 1.21Å | |
| C10 | C9 | sing | 1.42Å | 1.41Å | |
| N1 | C3 | sing | 1.40Å | 1.40Å | |
| N1 | C4 | sing | 1.36Å | 1.36Å | |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.35Å | 1.34Å | |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.40Å | 1.40Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H8 | sing | 0.97Å | 1.00Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N16 | C11 | 121.0° | 121.0° |
| N16 | C12 | N6 | 123.8° | 122.9° |
| N16 | C12 | H4 | 118.1° | 118.5° |
| N16 | C11 | N17 | 122.2° | 121.0° |
| N16 | C11 | C5 | 117.7° | 118.1° |
| C12 | N6 | C2 | 119.6° | 120.6° |
| N6 | C12 | H4 | 118.1° | 118.6° |
| N17 | C11 | C5 | 120.1° | 120.9° |
| C11 | N17 | H8 | 109.5° | 120.1° |
| C11 | N17 | H9 | 109.5° | 120.0° |
| C11 | C5 | C2 | 119.0° | 118.8° |
| C11 | C5 | C10 | 121.6° | 122.4° |
| N6 | C2 | C5 | 118.9° | 118.6° |
| N6 | C2 | N1 | 121.8° | 121.9° |
| C2 | C5 | C10 | 119.3° | 118.8° |
| C5 | C2 | N1 | 119.2° | 119.5° |
| C5 | C10 | O15 | 122.2° | 121.2° |
| C5 | C10 | C9 | 116.9° | 117.6° |
| C2 | N1 | C3 | 120.5° | 119.2° |
| C2 | N1 | C4 | 120.8° | 121.5° |
| O15 | C10 | C9 | 120.9° | 121.2° |
| C10 | C9 | C4 | 120.2° | 120.0° |
| C10 | C9 | H3 | 119.9° | 120.0° |
| C3 | N1 | C4 | 118.7° | 119.3° |
| N1 | C3 | C8 | 120.7° | 120.0° |
| N1 | C3 | C7 | 119.6° | 120.0° |
| N1 | C4 | C9 | 123.5° | 122.6° |
| N1 | C4 | H7 | 118.3° | 118.7° |
| C8 | C3 | C7 | 119.7° | 120.0° |
| C3 | C8 | C14 | 120.0° | 120.0° |
| C3 | C8 | H2 | 120.0° | 120.0° |
| C3 | C7 | C13 | 120.6° | 120.0° |
| C3 | C7 | H1 | 119.7° | 119.9° |
| C8 | C14 | C18 | 120.2° | 120.0° |
| C14 | C8 | H2 | 120.0° | 120.0° |
| C8 | C14 | H6 | 119.9° | 120.0° |
| C7 | C13 | C18 | 119.7° | 120.0° |
| C13 | C7 | H1 | 119.7° | 120.0° |
| C7 | C13 | H5 | 120.1° | 120.0° |
| C14 | C18 | C13 | 119.8° | 120.0° |
| C14 | C18 | N19 | 120.5° | 120.0° |
| C18 | C14 | H6 | 119.9° | 120.0° |
| C4 | C9 | H3 | 119.9° | 120.0° |
| C9 | C4 | H7 | 118.3° | 118.7° |
| C13 | C18 | N19 | 119.7° | 120.0° |
| C18 | C13 | H5 | 120.1° | 120.0° |
| C18 | N19 | H10 | 109.5° | 119.9° |
| C18 | N19 | H11 | 109.5° | 120.0° |
| H8 | N17 | H9 | 109.5° | 120.0° |
| H10 | N19 | H11 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C12 | N6 | H4 | 180.0° | 180.0° |
| C12 | N16 | C11 | N17 | 179.5° | 179.7° |
| C12 | N16 | C11 | C5 | 0.2° | 0.3° |
| N16 | C12 | N6 | C2 | 0.3° | 0.0° |
| C11 | N16 | C12 | N6 | 0.2° | 0.3° |
| N16 | C11 | N17 | C5 | 179.3° | 180.0° |
| N16 | C11 | C5 | C2 | 0.5° | 0.1° |
| N16 | C11 | C5 | C10 | 179.8° | 180.0° |
| C11 | N16 | C12 | H4 | 179.8° | 179.7° |
| N16 | C11 | N17 | H8 | 0.0° | 179.9° |
| N16 | C11 | N17 | H9 | 120.0° | 0.0° |
| C12 | N6 | C2 | C5 | 0.1° | 0.2° |
| C12 | N6 | C2 | N1 | 179.6° | 180.0° |
| N17 | C11 | C5 | C2 | 179.9° | 180.0° |
| N17 | C11 | C5 | C10 | 0.4° | 0.1° |
| C11 | N17 | H8 | H9 | 120.0° | 180.0° |
| C11 | C5 | C2 | N6 | 0.5° | 0.2° |
| C11 | C5 | C2 | C10 | 179.7° | 179.9° |
| C11 | C5 | C2 | N1 | 179.2° | 180.0° |
| C11 | C5 | C10 | O15 | 1.6° | 0.3° |
| C11 | C5 | C10 | C9 | 178.8° | 179.5° |
| C5 | C11 | N17 | H8 | 179.4° | 0.0° |
| C5 | C11 | N17 | H9 | 59.3° | 180.0° |
| N6 | C2 | C5 | N1 | 179.7° | 179.8° |
| N6 | C2 | C5 | C10 | 179.8° | 179.7° |
| N6 | C2 | N1 | C3 | 1.1° | 0.0° |
| N6 | C2 | N1 | C4 | 179.4° | 180.0° |
| C2 | N6 | C12 | H4 | 179.7° | 179.9° |
| C2 | C5 | C10 | O15 | 178.8° | 179.8° |
| C2 | C5 | C10 | C9 | 0.8° | 0.6° |
| C5 | C2 | N1 | C3 | 178.6° | 179.8° |
| C5 | C2 | N1 | C4 | 0.3° | 0.2° |
| C10 | C5 | C2 | N1 | 0.5° | 0.1° |
| C5 | C10 | O15 | C9 | 179.6° | 179.1° |
| C5 | C10 | C9 | C4 | 0.4° | 0.8° |
| C5 | C10 | C9 | H3 | 179.6° | 179.7° |
| C2 | N1 | C3 | C4 | 178.3° | 180.0° |
| C2 | N1 | C3 | C8 | 100.8° | 112.5° |
| C2 | N1 | C3 | C7 | 80.0° | 67.8° |
| C2 | N1 | C4 | C9 | 0.7° | 0.0° |
| C2 | N1 | C4 | H7 | 179.2° | 180.0° |
| O15 | C10 | C9 | C4 | 179.2° | 180.0° |
| O15 | C10 | C9 | H3 | 0.8° | 0.6° |
| C10 | C9 | C4 | N1 | 0.4° | 0.6° |
| C10 | C9 | C4 | H3 | 180.0° | 179.4° |
| C10 | C9 | C4 | H7 | 179.6° | 179.4° |
| N1 | C3 | C8 | C7 | 179.2° | 179.8° |
| N1 | C3 | C8 | C14 | 179.9° | 179.7° |
| N1 | C3 | C7 | C13 | 179.5° | 179.7° |
| C3 | N1 | C4 | C9 | 179.0° | 180.0° |
| N1 | C3 | C7 | H1 | 0.5° | 0.3° |
| N1 | C3 | C8 | H2 | 0.1° | 0.2° |
| C3 | N1 | C4 | H7 | 0.9° | 0.0° |
| C4 | N1 | C3 | C8 | 80.9° | 67.5° |
| C4 | N1 | C3 | C7 | 98.3° | 112.2° |
| N1 | C4 | C9 | H7 | 180.0° | 180.0° |
| N1 | C4 | C9 | H3 | 179.6° | 180.0° |
| C3 | C8 | C14 | H2 | 180.0° | 179.9° |
| C8 | C3 | C7 | C13 | 0.3° | 0.1° |
| C3 | C8 | C14 | C18 | 0.6° | 0.1° |
| C8 | C3 | C7 | H1 | 179.7° | 180.0° |
| C3 | C8 | C14 | H6 | 179.4° | 180.0° |
| C7 | C3 | C8 | C14 | 0.6° | 0.1° |
| C3 | C7 | C13 | H1 | 180.0° | 180.0° |
| C3 | C7 | C13 | C18 | 0.0° | 0.1° |
| C7 | C3 | C8 | H2 | 179.4° | 180.0° |
| C3 | C7 | C13 | H5 | 180.0° | 180.0° |
| C8 | C14 | C18 | H6 | 180.0° | 179.9° |
| C8 | C14 | C18 | C13 | 0.3° | 0.1° |
| C8 | C14 | C18 | N19 | 179.8° | 179.9° |
| C7 | C13 | C18 | C14 | 0.1° | 0.1° |
| C7 | C13 | C18 | H5 | 180.0° | 179.9° |
| C7 | C13 | C18 | N19 | 179.5° | 179.9° |
| C14 | C18 | C13 | N19 | 179.6° | 180.0° |
| C18 | C14 | C8 | H2 | 179.4° | 180.0° |
| C14 | C18 | C13 | H5 | 180.0° | 180.0° |
| C14 | C18 | N19 | H10 | 180.0° | 180.0° |
| C14 | C18 | N19 | H11 | 60.0° | 0.0° |
| C18 | C13 | C7 | H1 | 180.0° | 180.0° |
| C13 | C18 | C14 | H6 | 179.8° | 180.0° |
| C13 | C18 | N19 | H10 | 0.4° | 0.0° |
| C13 | C18 | N19 | H11 | 120.4° | 180.0° |
| N19 | C18 | C13 | H5 | 0.4° | 0.0° |
| N19 | C18 | C14 | H6 | 0.2° | 0.0° |
| C18 | N19 | H10 | H11 | 120.0° | 180.0° |
| H1 | C7 | C13 | H5 | 0.0° | 0.0° |
| H2 | C8 | C14 | H6 | 0.6° | 0.1° |
| H3 | C9 | C4 | H7 | 0.4° | 0.0° |
