WR7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | C7 | sing | 1.35Å | 1.39Å | |
| O1 | C8 | sing | 1.45Å | 1.40Å | |
| CL1 | C6 | sing | 1.80Å | 1.73Å | |
| C2 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.47Å | |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| O2 | C7 | doub | 1.22Å | 1.22Å | |
| CL2 | C6 | sing | 1.80Å | 1.73Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C5 | sing | 1.46Å | 1.44Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | N7 | doub | 1.22Å | 1.22Å | |
| CL3 | C6 | sing | 1.80Å | 1.74Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C5 | sing | 1.47Å | 1.46Å | |
| N4 | C7 | sing | 1.35Å | 1.45Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O4 | N7 | sing | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | C9 | sing | 1.47Å | 1.45Å | |
| N5 | C11 | sing | 1.35Å | 1.40Å | Aromatic |
| N5 | C12 | sing | 1.37Å | 1.41Å | Aromatic |
| N6 | C10 | sing | 1.34Å | 1.42Å | Aromatic |
| N6 | C11 | doub | 1.30Å | 1.36Å | Aromatic |
| N7 | C12 | sing | 1.48Å | 1.44Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | C12 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 119.5° | 119.2° |
| N1 | C1 | H1 | 120.3° | 120.4° |
| C1 | N1 | C2 | 121.1° | 120.7° |
| C4 | C1 | H1 | 120.3° | 120.4° |
| C1 | C4 | C3 | 117.6° | 118.6° |
| C1 | C4 | H4 | 121.2° | 120.8° |
| N1 | C2 | N2 | 121.3° | 121.6° |
| N1 | C2 | N3 | 118.6° | 119.2° |
| C7 | O1 | C8 | 121.4° | 117.1° |
| O1 | C7 | O2 | 120.6° | 120.0° |
| O1 | C7 | N4 | 118.5° | 120.0° |
| O1 | C8 | C9 | 109.4° | 109.5° |
| O1 | C8 | H8 | 109.5° | 109.5° |
| O1 | C8 | H8A | 109.5° | 109.5° |
| CL1 | C6 | CL2 | 109.2° | 109.5° |
| CL1 | C6 | CL3 | 109.0° | 109.5° |
| CL1 | C6 | C5 | 109.9° | 109.5° |
| N2 | C2 | N3 | 120.1° | 119.2° |
| C2 | N2 | C3 | 120.0° | 120.7° |
| C2 | N3 | C5 | 121.4° | 120.0° |
| C2 | N3 | HN3 | 106.4° | 120.0° |
| N2 | C3 | C4 | 120.5° | 119.2° |
| N2 | C3 | H3 | 119.7° | 120.4° |
| O2 | C7 | N4 | 120.8° | 120.0° |
| CL2 | C6 | CL3 | 109.7° | 109.5° |
| CL2 | C6 | C5 | 109.7° | 109.5° |
| C4 | C3 | H3 | 119.8° | 120.4° |
| C3 | C4 | H4 | 121.2° | 120.7° |
| C5 | N3 | HN3 | 106.4° | 120.0° |
| N3 | C5 | N4 | 108.1° | 109.4° |
| N3 | C5 | C6 | 108.9° | 109.5° |
| N3 | C5 | H5 | 110.0° | 109.5° |
| O3 | N7 | O4 | 119.7° | 120.0° |
| O3 | N7 | C12 | 119.7° | 120.0° |
| CL3 | C6 | C5 | 109.4° | 109.5° |
| C5 | N4 | C7 | 112.3° | 120.0° |
| C5 | N4 | HN4 | 123.9° | 120.0° |
| N4 | C5 | C6 | 111.1° | 109.4° |
| N4 | C5 | H5 | 109.6° | 109.5° |
| C7 | N4 | HN4 | 123.9° | 120.0° |
| O4 | N7 | C12 | 120.6° | 120.0° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C9 | N5 | C11 | 126.0° | 126.4° |
| C9 | N5 | C12 | 126.4° | 126.4° |
| N5 | C9 | C8 | 109.2° | 109.5° |
| N5 | C9 | H9 | 109.5° | 109.4° |
| N5 | C9 | H9A | 109.5° | 109.5° |
| C11 | N5 | C12 | 107.5° | 107.2° |
| N5 | C11 | N6 | 108.8° | 108.7° |
| N5 | C11 | C13 | 126.3° | 125.6° |
| N5 | C12 | N7 | 127.0° | 126.6° |
| N5 | C12 | C10 | 107.8° | 106.8° |
| C10 | N6 | C11 | 109.0° | 109.3° |
| N6 | C10 | C12 | 106.8° | 108.0° |
| N6 | C10 | H10 | 126.6° | 126.0° |
| N6 | C11 | C13 | 124.8° | 125.7° |
| N7 | C12 | C10 | 125.2° | 126.6° |
| C9 | C8 | H8 | 109.5° | 109.5° |
| C9 | C8 | H8A | 109.5° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| C12 | C10 | H10 | 126.6° | 126.0° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C11 | C13 | H13B | 109.4° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | N2 | 0.2° | 0.1° |
| C1 | N1 | C2 | N3 | 180.0° | 180.0° |
| N1 | C1 | C4 | C3 | 0.0° | 0.0° |
| N1 | C1 | C4 | H4 | 180.0° | 180.0° |
| C4 | C1 | N1 | C2 | 0.2° | 0.0° |
| C1 | C4 | C3 | N2 | 0.1° | 0.1° |
| C1 | C4 | C3 | H4 | 180.0° | 180.0° |
| C1 | C4 | C3 | H3 | 179.9° | 180.0° |
| H1 | C1 | N1 | C2 | 179.8° | 179.8° |
| H1 | C1 | C4 | C3 | 180.0° | 179.8° |
| H1 | C1 | C4 | H4 | 0.0° | 0.2° |
| N1 | C2 | N2 | N3 | 179.7° | 179.9° |
| N1 | C2 | N2 | C3 | 0.2° | 0.1° |
| N1 | C2 | N3 | C5 | 155.0° | 180.0° |
| N1 | C2 | N3 | HN3 | 83.4° | 0.1° |
| O1 | C7 | O2 | N4 | 176.6° | 180.0° |
| O1 | C7 | N4 | C5 | 167.0° | 180.0° |
| O1 | C7 | N4 | HN4 | 13.0° | 0.1° |
| C7 | O1 | C8 | C9 | 97.4° | 180.0° |
| C7 | O1 | C8 | H8 | 22.6° | 59.9° |
| C7 | O1 | C8 | H8A | 142.6° | 60.0° |
| C8 | O1 | C7 | O2 | 7.3° | 0.0° |
| C8 | O1 | C7 | N4 | 169.4° | 180.0° |
| O1 | C8 | C9 | N5 | 75.0° | 180.0° |
| O1 | C8 | C9 | H8 | 120.0° | 120.0° |
| O1 | C8 | C9 | H8A | 120.0° | 120.0° |
| O1 | C8 | H8 | H8A | 120.0° | 119.9° |
| O1 | C8 | C9 | H9 | 45.0° | 60.0° |
| O1 | C8 | C9 | H9A | 165.1° | 60.0° |
| CL1 | C6 | CL2 | CL3 | 119.4° | 120.0° |
| CL1 | C6 | CL2 | C5 | 120.5° | 120.0° |
| CL1 | C6 | C5 | N3 | 179.5° | 59.9° |
| CL1 | C6 | CL3 | C5 | 120.2° | 120.0° |
| CL1 | C6 | C5 | N4 | 61.6° | 60.0° |
| CL1 | C6 | C5 | H5 | 59.4° | 180.0° |
| C2 | N2 | C3 | C4 | 0.0° | 0.1° |
| C2 | N2 | C3 | H3 | 180.0° | 180.0° |
| N2 | C2 | N3 | C5 | 25.3° | 0.1° |
| N2 | C2 | N3 | HN3 | 96.4° | 180.0° |
| N3 | C2 | N2 | C3 | 179.9° | 180.0° |
| C2 | N3 | C5 | HN3 | 121.6° | 179.9° |
| C2 | N3 | C5 | N4 | 123.0° | 105.1° |
| C2 | N3 | C5 | C6 | 116.2° | 135.0° |
| C2 | N3 | C5 | H5 | 3.4° | 14.9° |
| N2 | C3 | C4 | H3 | 180.0° | 179.9° |
| N2 | C3 | C4 | H4 | 179.9° | 180.0° |
| O2 | C7 | N4 | C5 | 9.7° | 0.0° |
| O2 | C7 | N4 | HN4 | 170.3° | 179.9° |
| CL2 | C6 | C5 | N3 | 59.4° | 60.1° |
| CL2 | C6 | CL3 | C5 | 120.3° | 120.0° |
| CL2 | C6 | C5 | N4 | 178.3° | 180.0° |
| CL2 | C6 | C5 | H5 | 60.7° | 60.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| N3 | C5 | C6 | CL3 | 60.9° | 180.0° |
| N3 | C5 | N4 | C6 | 119.4° | 120.0° |
| N3 | C5 | N4 | H5 | 119.8° | 120.0° |
| N3 | C5 | N4 | C7 | 133.4° | 105.0° |
| N3 | C5 | N4 | HN4 | 46.6° | 75.1° |
| N3 | C5 | C6 | H5 | 120.1° | 120.1° |
| HN3 | N3 | C5 | N4 | 115.3° | 75.0° |
| HN3 | N3 | C5 | C6 | 5.4° | 44.9° |
| HN3 | N3 | C5 | H5 | 125.1° | 165.0° |
| O3 | N7 | O4 | C12 | 179.7° | 179.9° |
| O3 | N7 | C12 | N5 | 159.4° | 0.1° |
| O3 | N7 | C12 | C10 | 20.7° | 180.0° |
| CL3 | C6 | C5 | N4 | 58.0° | 60.0° |
| CL3 | C6 | C5 | H5 | 179.0° | 60.0° |
| C5 | N4 | C7 | HN4 | 180.0° | 179.9° |
| N4 | C5 | C6 | H5 | 121.0° | 120.0° |
| C7 | N4 | C5 | C6 | 107.2° | 135.0° |
| C7 | N4 | C5 | H5 | 13.6° | 15.0° |
| HN4 | N4 | C5 | C6 | 72.8° | 44.9° |
| HN4 | N4 | C5 | H5 | 166.4° | 164.9° |
| O4 | N7 | C12 | N5 | 21.0° | 180.0° |
| O4 | N7 | C12 | C10 | 159.0° | 0.1° |
| C9 | N5 | C11 | C12 | 180.0° | 179.7° |
| C9 | N5 | C11 | N6 | 180.0° | 180.0° |
| C9 | N5 | C12 | N7 | 0.0° | 0.1° |
| N5 | C9 | C8 | H9 | 120.0° | 120.0° |
| N5 | C9 | C8 | H9A | 120.0° | 120.0° |
| N5 | C9 | C8 | H8 | 45.0° | 60.0° |
| N5 | C9 | C8 | H8A | 165.0° | 60.0° |
| N5 | C9 | H9 | H9A | 120.1° | 120.0° |
| C9 | N5 | C12 | C10 | 180.0° | 180.0° |
| C9 | N5 | C11 | C13 | 0.0° | 0.0° |
| N5 | C11 | N6 | C10 | 0.0° | 0.2° |
| N5 | C11 | N6 | C13 | 180.0° | 180.0° |
| C11 | N5 | C12 | N7 | 180.0° | 179.8° |
| C11 | N5 | C9 | C8 | 79.9° | 90.1° |
| C11 | N5 | C9 | H9 | 160.1° | 150.0° |
| C11 | N5 | C9 | H9A | 40.0° | 30.0° |
| C11 | N5 | C12 | C10 | 0.0° | 0.3° |
| N5 | C11 | C13 | H13 | 180.0° | 90.0° |
| N5 | C11 | C13 | H13A | 60.0° | 149.9° |
| N5 | C11 | C13 | H13B | 60.0° | 30.0° |
| N5 | C12 | C10 | N6 | 0.0° | 0.1° |
| C12 | N5 | C11 | N6 | 0.0° | 0.3° |
| N5 | C12 | N7 | C10 | 180.0° | 180.0° |
| C12 | N5 | C9 | C8 | 100.0° | 90.3° |
| C12 | N5 | C9 | H9 | 19.9° | 29.7° |
| C12 | N5 | C9 | H9A | 140.0° | 149.6° |
| N5 | C12 | C10 | H10 | 180.0° | 179.8° |
| C12 | N5 | C11 | C13 | 179.9° | 179.7° |
| N6 | C10 | C12 | N7 | 180.0° | 179.9° |
| N6 | C10 | C12 | H10 | 180.0° | 179.9° |
| C10 | N6 | C11 | C13 | 179.9° | 179.8° |
| C11 | N6 | C10 | C12 | 0.0° | 0.0° |
| C11 | N6 | C10 | H10 | 180.0° | 179.9° |
| N6 | C11 | C13 | H13 | 0.0° | 90.1° |
| N6 | C11 | C13 | H13A | 120.0° | 30.0° |
| N6 | C11 | C13 | H13B | 120.0° | 149.9° |
| N7 | C12 | C10 | H10 | 0.0° | 0.2° |
| C9 | C8 | H8 | H8A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.1° | 120.1° |
| H8 | C8 | C9 | H9 | 165.0° | 60.0° |
| H8 | C8 | C9 | H9A | 74.9° | 180.0° |
| H8A | C8 | C9 | H9 | 75.0° | 180.0° |
| H8A | C8 | C9 | H9A | 45.1° | 60.0° |
| C11 | C13 | H13 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13B | 120.0° | 120.0° |
| C11 | C13 | H13A | H13B | 119.9° | 119.9° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
