WRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| F1 | C18 | sing | 1.40Å | 1.34Å | |
| C2 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | N7 | sing | 1.47Å | 1.47Å | |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| N4 | C17 | sing | 1.46Å | 1.46Å | |
| N4 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C17 | C8 | sing | 1.51Å | 1.53Å | |
| F3 | C18 | sing | 1.40Å | 1.22Å | |
| N7 | C13 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | |
| C1 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C12 | sing | 1.47Å | 1.45Å | |
| N5 | C11 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.46Å | |
| C18 | C6 | sing | 1.51Å | 1.50Å | |
| C18 | F2 | sing | 1.40Å | 1.17Å | |
| C13 | C11 | sing | 1.53Å | 1.50Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.38Å | 1.41Å | |
| N6 | C15 | sing | 1.48Å | 1.48Å | |
| N6 | C10 | sing | 1.48Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C9 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| N5 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N4 | 104.9° | 108.6° |
| N1 | C2 | C4 | 110.6° | 108.0° |
| N1 | C2 | H3 | 124.7° | 126.0° |
| N1 | N4 | C17 | 120.9° | 125.9° |
| N1 | N4 | C3 | 112.3° | 108.2° |
| F1 | C18 | F3 | 105.9° | 109.5° |
| F1 | C18 | C6 | 114.5° | 109.5° |
| F1 | C18 | F2 | 108.7° | 109.5° |
| C2 | C4 | C3 | 106.5° | 107.5° |
| C2 | C4 | C5 | 131.6° | 126.3° |
| C4 | C2 | H3 | 124.7° | 126.0° |
| N7 | C14 | C12 | 114.2° | 108.6° |
| C14 | N7 | C13 | 114.8° | 118.2° |
| C14 | N7 | C8 | 124.2° | 120.9° |
| N7 | C14 | H14 | 108.3° | 109.7° |
| N7 | C14 | H15 | 108.3° | 109.6° |
| C14 | C12 | N5 | 110.2° | 109.3° |
| C14 | C12 | H10 | 109.3° | 109.5° |
| C14 | C12 | H11 | 109.3° | 109.5° |
| C12 | C14 | H14 | 108.3° | 109.7° |
| C12 | C14 | H15 | 108.3° | 109.6° |
| C17 | N4 | C3 | 126.6° | 125.8° |
| N4 | C17 | C8 | 111.7° | 109.5° |
| N4 | C17 | H20 | 108.9° | 109.5° |
| N4 | C17 | H21 | 108.9° | 109.5° |
| N4 | C3 | C4 | 105.7° | 107.6° |
| N4 | C3 | H2 | 127.1° | 126.2° |
| C17 | C8 | N7 | 117.9° | 120.0° |
| C17 | C8 | O1 | 120.3° | 120.0° |
| C8 | C17 | H20 | 108.9° | 109.5° |
| C8 | C17 | H21 | 108.9° | 109.4° |
| F3 | C18 | C6 | 113.8° | 109.5° |
| F3 | C18 | F2 | 103.4° | 109.5° |
| C13 | N7 | C8 | 121.0° | 120.9° |
| N7 | C13 | C11 | 113.2° | 108.6° |
| N7 | C13 | H12 | 108.5° | 109.6° |
| N7 | C13 | H13 | 108.5° | 109.8° |
| N7 | C8 | O1 | 121.8° | 120.0° |
| C5 | C1 | C6 | 113.6° | 118.5° |
| C1 | C5 | C4 | 120.1° | 120.5° |
| C1 | C5 | N2 | 123.4° | 119.0° |
| C5 | C1 | H1 | 123.2° | 120.8° |
| C1 | C6 | C18 | 119.2° | 120.4° |
| C1 | C6 | N3 | 126.1° | 119.2° |
| C6 | C1 | H1 | 123.2° | 120.7° |
| C12 | N5 | C11 | 109.1° | 111.3° |
| N5 | C12 | H10 | 109.3° | 109.5° |
| N5 | C12 | H11 | 109.3° | 109.5° |
| C12 | N5 | H22 | 109.5° | 111.0° |
| N5 | C11 | C13 | 109.6° | 109.3° |
| N5 | C11 | H8 | 109.4° | 109.4° |
| N5 | C11 | H9 | 109.4° | 109.5° |
| C11 | N5 | H22 | 109.6° | 111.0° |
| C3 | C4 | C5 | 122.0° | 126.2° |
| C4 | C3 | H2 | 127.2° | 126.2° |
| C4 | C5 | N2 | 116.5° | 120.5° |
| C6 | C18 | F2 | 109.8° | 109.5° |
| C18 | C6 | N3 | 114.5° | 120.4° |
| C13 | C11 | H8 | 109.5° | 109.5° |
| C13 | C11 | H9 | 109.4° | 109.5° |
| C11 | C13 | H12 | 108.5° | 109.6° |
| C11 | C13 | H13 | 108.5° | 109.6° |
| C5 | N2 | C7 | 117.5° | 120.6° |
| C6 | N3 | C7 | 114.9° | 121.0° |
| N2 | C7 | N3 | 124.4° | 121.7° |
| N2 | C7 | N6 | 117.9° | 119.2° |
| N3 | C7 | N6 | 117.7° | 119.2° |
| C7 | N6 | C15 | 119.5° | 111.0° |
| C7 | N6 | C10 | 124.8° | 111.0° |
| C15 | N6 | C10 | 92.5° | 90.8° |
| N6 | C15 | C16 | 109.3° | 114.0° |
| N6 | C15 | C9 | 87.6° | 86.1° |
| N6 | C15 | H16 | 113.1° | 113.8° |
| N6 | C10 | C9 | 87.9° | 86.2° |
| N6 | C10 | H6 | 114.5° | 113.8° |
| N6 | C10 | H7 | 114.6° | 113.8° |
| C16 | C15 | C9 | 120.0° | 113.7° |
| C16 | C15 | H16 | 112.3° | 113.0° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C16 | H18 | 109.5° | 109.5° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C9 | C10 | 88.1° | 86.4° |
| C15 | C9 | H4 | 114.5° | 113.7° |
| C15 | C9 | H5 | 114.5° | 113.7° |
| C9 | C15 | H16 | 112.2° | 113.8° |
| C10 | C9 | H4 | 114.5° | 113.8° |
| C10 | C9 | H5 | 114.5° | 113.7° |
| C9 | C10 | H6 | 114.6° | 113.8° |
| C9 | C10 | H7 | 114.6° | 113.7° |
| H4 | C9 | H5 | 109.5° | 113.0° |
| H6 | C10 | H7 | 109.5° | 113.0° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.6° |
| H14 | C14 | H15 | 109.4° | 109.7° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H17 | C16 | H19 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C4 | H3 | 180.0° | 180.0° |
| C2 | N1 | N4 | C17 | 175.7° | 180.0° |
| C2 | N1 | N4 | C3 | 0.1° | 0.0° |
| N1 | C2 | C4 | C3 | 0.3° | 0.0° |
| N1 | C2 | C4 | C5 | 178.9° | 180.0° |
| N4 | N1 | C2 | C4 | 0.1° | 0.0° |
| N1 | N4 | C17 | C3 | 175.1° | 180.0° |
| N1 | N4 | C17 | C8 | 54.9° | 54.9° |
| N1 | N4 | C3 | C4 | 0.2° | 0.0° |
| N1 | N4 | C3 | H2 | 179.7° | 180.0° |
| N4 | N1 | C2 | H3 | 179.9° | 180.0° |
| N1 | N4 | C17 | H20 | 65.5° | 175.0° |
| N1 | N4 | C17 | H21 | 175.2° | 65.0° |
| F1 | C18 | F3 | C6 | 126.7° | 120.0° |
| F1 | C18 | F3 | F2 | 114.3° | 120.0° |
| F1 | C18 | C6 | C1 | 13.5° | 65.0° |
| F1 | C18 | C6 | F2 | 122.6° | 120.0° |
| F1 | C18 | C6 | N3 | 170.4° | 115.0° |
| C2 | C4 | C3 | N4 | 0.3° | 0.0° |
| C2 | C4 | C5 | C1 | 5.4° | 0.0° |
| C2 | C4 | C3 | C5 | 178.8° | 180.0° |
| C2 | C4 | C5 | N2 | 173.4° | 179.8° |
| C2 | C4 | C3 | H2 | 179.7° | 180.0° |
| N7 | C14 | C12 | H14 | 120.7° | 119.8° |
| N7 | C14 | C12 | H15 | 120.7° | 119.7° |
| C14 | N7 | C8 | C17 | 2.4° | 180.0° |
| C14 | N7 | C13 | C8 | 179.0° | 180.0° |
| N7 | C14 | C12 | N5 | 49.6° | 53.8° |
| C14 | N7 | C13 | C11 | 41.6° | 51.2° |
| C14 | N7 | C8 | O1 | 176.9° | 0.0° |
| N7 | C14 | C12 | H10 | 169.7° | 173.7° |
| N7 | C14 | C12 | H11 | 70.5° | 66.1° |
| C14 | N7 | C13 | H12 | 162.1° | 68.5° |
| C14 | N7 | C13 | H13 | 79.0° | 171.0° |
| N7 | C14 | H14 | H15 | 117.8° | 120.4° |
| C12 | C14 | N7 | C13 | 39.3° | 51.1° |
| C12 | C14 | N7 | C8 | 141.7° | 128.8° |
| C14 | C12 | N5 | H10 | 120.1° | 120.0° |
| C14 | C12 | N5 | H11 | 120.1° | 120.0° |
| C14 | C12 | N5 | C11 | 62.4° | 63.0° |
| C14 | C12 | H10 | H11 | 119.7° | 120.1° |
| C12 | C14 | H14 | H15 | 117.9° | 120.5° |
| C14 | C12 | N5 | H22 | 57.6° | 61.1° |
| N4 | C17 | C8 | H20 | 120.4° | 120.1° |
| N4 | C17 | C8 | H21 | 120.3° | 120.0° |
| N4 | C17 | C8 | N7 | 158.4° | 180.0° |
| C17 | N4 | C3 | C4 | 175.3° | 180.0° |
| N4 | C17 | C8 | O1 | 22.3° | 0.0° |
| C17 | N4 | C3 | H2 | 4.8° | 0.0° |
| N4 | C17 | H20 | H21 | 119.0° | 120.0° |
| C3 | N4 | C17 | C8 | 120.3° | 125.1° |
| N4 | C3 | C4 | H2 | 180.0° | 180.0° |
| N4 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | N4 | C17 | H20 | 119.4° | 5.0° |
| C3 | N4 | C17 | H21 | 0.1° | 115.0° |
| C17 | C8 | N7 | C13 | 176.5° | 0.1° |
| C17 | C8 | N7 | O1 | 179.3° | 180.0° |
| C8 | C17 | H20 | H21 | 119.0° | 119.9° |
| F3 | C18 | C6 | C1 | 135.5° | 55.0° |
| F3 | C18 | C6 | F2 | 115.3° | 120.0° |
| F3 | C18 | C6 | N3 | 48.3° | 125.0° |
| N7 | C13 | C11 | N5 | 54.0° | 53.8° |
| N7 | C13 | C11 | H12 | 120.5° | 119.7° |
| N7 | C13 | C11 | H13 | 120.6° | 119.9° |
| C13 | N7 | C8 | O1 | 4.2° | 180.0° |
| N7 | C13 | C11 | H8 | 174.1° | 66.1° |
| N7 | C13 | C11 | H9 | 66.0° | 173.8° |
| N7 | C13 | H12 | H13 | 118.3° | 120.6° |
| C13 | N7 | C14 | H14 | 81.4° | 170.9° |
| C13 | N7 | C14 | H15 | 160.0° | 68.6° |
| C8 | N7 | C13 | C11 | 139.4° | 128.8° |
| C8 | N7 | C13 | H12 | 18.9° | 111.5° |
| C8 | N7 | C13 | H13 | 100.1° | 8.9° |
| C8 | N7 | C14 | H14 | 97.6° | 9.0° |
| C8 | N7 | C14 | H15 | 21.0° | 111.5° |
| N7 | C8 | C17 | H20 | 38.0° | 59.9° |
| N7 | C8 | C17 | H21 | 81.3° | 60.0° |
| C5 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C5 | C4 | C3 | 173.1° | 180.0° |
| C1 | C5 | C4 | N2 | 178.8° | 179.8° |
| C5 | C1 | C6 | C18 | 177.8° | 179.7° |
| C5 | C1 | C6 | N3 | 2.2° | 0.2° |
| C1 | C5 | N2 | C7 | 1.7° | 0.0° |
| C6 | C1 | C5 | C4 | 178.5° | 180.0° |
| C1 | C6 | C18 | N3 | 176.2° | 179.9° |
| C1 | C6 | C18 | F2 | 109.2° | 175.0° |
| C6 | C1 | C5 | N2 | 2.8° | 0.2° |
| C1 | C6 | N3 | C7 | 0.4° | 0.0° |
| C12 | N5 | C11 | H22 | 119.9° | 124.2° |
| C12 | N5 | C11 | C13 | 65.0° | 63.1° |
| C12 | N5 | C11 | H8 | 174.9° | 56.8° |
| C12 | N5 | C11 | H9 | 55.0° | 176.9° |
| N5 | C12 | H10 | H11 | 119.7° | 120.0° |
| N5 | C12 | C14 | H14 | 71.1° | 173.6° |
| N5 | C12 | C14 | H15 | 170.3° | 65.9° |
| N5 | C11 | C13 | H8 | 120.0° | 119.9° |
| N5 | C11 | C13 | H9 | 120.0° | 120.0° |
| N5 | C11 | H8 | H9 | 119.9° | 120.1° |
| C11 | N5 | C12 | H10 | 177.5° | 177.0° |
| C11 | N5 | C12 | H11 | 57.7° | 56.9° |
| N5 | C11 | C13 | H12 | 174.6° | 65.9° |
| N5 | C11 | C13 | H13 | 66.5° | 173.8° |
| C3 | C4 | C5 | N2 | 8.2° | 0.3° |
| C3 | C4 | C2 | H3 | 179.7° | 180.0° |
| C4 | C5 | N2 | C7 | 179.6° | 179.8° |
| C4 | C5 | C1 | H1 | 1.5° | 0.3° |
| C5 | C4 | C3 | H2 | 0.9° | 0.0° |
| C5 | C4 | C2 | H3 | 1.1° | 0.0° |
| C18 | C6 | N3 | C7 | 176.2° | 179.9° |
| C18 | C6 | C1 | H1 | 2.2° | 0.0° |
| F2 | C18 | C6 | N3 | 67.0° | 5.0° |
| C13 | C11 | H8 | H9 | 119.9° | 120.1° |
| C11 | C13 | H12 | H13 | 118.3° | 120.4° |
| C13 | C11 | N5 | H22 | 54.9° | 61.1° |
| O1 | C8 | C17 | H20 | 142.6° | 120.0° |
| O1 | C8 | C17 | H21 | 98.1° | 120.0° |
| C5 | N2 | C7 | N3 | 0.4° | 0.2° |
| C5 | N2 | C7 | N6 | 177.4° | 180.0° |
| N2 | C5 | C1 | H1 | 177.2° | 180.0° |
| C6 | N3 | C7 | N2 | 1.0° | 0.2° |
| C6 | N3 | C7 | N6 | 176.8° | 180.0° |
| N3 | C6 | C1 | H1 | 177.8° | 179.9° |
| N2 | C7 | N3 | N6 | 177.8° | 179.8° |
| N2 | C7 | N6 | C15 | 15.8° | 180.0° |
| N2 | C7 | N6 | C10 | 132.8° | 80.6° |
| N3 | C7 | N6 | C15 | 162.2° | 0.2° |
| N3 | C7 | N6 | C10 | 45.2° | 99.6° |
| C7 | N6 | C15 | C10 | 132.9° | 112.9° |
| C7 | N6 | C15 | C16 | 90.9° | 108.1° |
| C7 | N6 | C15 | C9 | 148.1° | 137.6° |
| C7 | N6 | C10 | C9 | 144.3° | 137.6° |
| C7 | N6 | C10 | H6 | 99.6° | 23.3° |
| C7 | N6 | C10 | H7 | 28.2° | 108.1° |
| C7 | N6 | C15 | H16 | 35.0° | 23.4° |
| N6 | C15 | C16 | C9 | 98.7° | 96.5° |
| N6 | C15 | C16 | H16 | 126.4° | 131.9° |
| N6 | C15 | C9 | H16 | 114.0° | 114.3° |
| C15 | N6 | C10 | C9 | 15.2° | 24.7° |
| N6 | C15 | C9 | H4 | 130.8° | 90.7° |
| N6 | C15 | C9 | H5 | 101.6° | 138.1° |
| C15 | N6 | C10 | H6 | 131.3° | 89.6° |
| C15 | N6 | C10 | H7 | 100.9° | 139.0° |
| N6 | C15 | C16 | H17 | 180.0° | 176.1° |
| N6 | C15 | C16 | H18 | 60.0° | 64.0° |
| N6 | C15 | C16 | H19 | 60.0° | 56.0° |
| C10 | N6 | C15 | C16 | 136.1° | 139.0° |
| N6 | C10 | C9 | H6 | 116.1° | 114.4° |
| N6 | C10 | C9 | H7 | 116.1° | 114.4° |
| N6 | C10 | C9 | H4 | 130.8° | 90.6° |
| N6 | C10 | C9 | H5 | 101.5° | 138.1° |
| N6 | C10 | H6 | H7 | 130.3° | 131.8° |
| C10 | N6 | C15 | H16 | 98.0° | 89.6° |
| C16 | C15 | C9 | H16 | 135.0° | 131.2° |
| C16 | C15 | C9 | C10 | 125.5° | 138.2° |
| C16 | C15 | C9 | H4 | 118.3° | 23.8° |
| C16 | C15 | C9 | H5 | 9.3° | 107.4° |
| C15 | C16 | H17 | H18 | 120.0° | 119.9° |
| C15 | C16 | H17 | H19 | 120.0° | 120.0° |
| C15 | C16 | H18 | H19 | 120.0° | 120.0° |
| C15 | C9 | C10 | H4 | 116.2° | 114.4° |
| C15 | C9 | C10 | H5 | 116.1° | 114.4° |
| C15 | C9 | H4 | H5 | 130.1° | 131.6° |
| C15 | C9 | C10 | H6 | 130.7° | 90.6° |
| C15 | C9 | C10 | H7 | 101.5° | 138.2° |
| C9 | C15 | C16 | H17 | 81.3° | 79.6° |
| C9 | C15 | C16 | H18 | 158.7° | 160.6° |
| C9 | C15 | C16 | H19 | 38.7° | 40.5° |
| C10 | C9 | H4 | H5 | 130.2° | 131.6° |
| C9 | C10 | H6 | H7 | 130.3° | 131.6° |
| C10 | C9 | C15 | H16 | 99.4° | 90.5° |
| H4 | C9 | C10 | H6 | 113.1° | 155.0° |
| H4 | C9 | C10 | H7 | 14.7° | 23.8° |
| H4 | C9 | C15 | H16 | 16.8° | 155.0° |
| H5 | C9 | C10 | H6 | 14.6° | 23.8° |
| H5 | C9 | C10 | H7 | 142.3° | 107.4° |
| H5 | C9 | C15 | H16 | 144.4° | 23.8° |
| H8 | C11 | C13 | H12 | 65.4° | 174.2° |
| H8 | C11 | C13 | H13 | 53.5° | 53.9° |
| H8 | C11 | N5 | H22 | 65.1° | 179.0° |
| H9 | C11 | C13 | H12 | 54.6° | 54.1° |
| H9 | C11 | C13 | H13 | 173.5° | 66.2° |
| H9 | C11 | N5 | H22 | 174.9° | 58.9° |
| H10 | C12 | C14 | H14 | 49.0° | 66.5° |
| H10 | C12 | C14 | H15 | 69.6° | 54.1° |
| H10 | C12 | N5 | H22 | 62.5° | 58.8° |
| H11 | C12 | C14 | H14 | 168.8° | 53.6° |
| H11 | C12 | C14 | H15 | 50.2° | 174.2° |
| H11 | C12 | N5 | H22 | 177.7° | 178.9° |
| H16 | C15 | C16 | H17 | 53.6° | 52.1° |
| H16 | C15 | C16 | H18 | 66.4° | 67.8° |
| H16 | C15 | C16 | H19 | 173.7° | 172.1° |
| H17 | C16 | H18 | H19 | 120.0° | 120.1° |
