WNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | N5 | sing | 1.47Å | 1.48Å | |
| C8 | C14 | sing | 1.53Å | 1.54Å | |
| N5 | C12 | sing | 1.47Å | 1.49Å | |
| C14 | N4 | sing | 1.46Å | 1.61Å | |
| C14 | C9 | sing | 1.53Å | 1.53Å | |
| C12 | C9 | sing | 1.53Å | 1.52Å | |
| N4 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| F1 | C17 | sing | 1.40Å | 1.37Å | |
| C3 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.46Å | |
| C1 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | F3 | sing | 1.40Å | 1.29Å | |
| C17 | C6 | sing | 1.51Å | 1.51Å | |
| C17 | F2 | sing | 1.40Å | 1.27Å | |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.38Å | 1.42Å | |
| O1 | C16 | sing | 1.43Å | 1.41Å | |
| N6 | C15 | sing | 1.48Å | 1.47Å | |
| N6 | C13 | sing | 1.48Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C10 | sing | 1.54Å | 1.58Å | |
| C13 | C10 | sing | 1.54Å | 1.54Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C11 | N5 | 110.3° | 109.5° |
| C11 | C8 | C14 | 111.3° | 109.3° |
| C11 | C8 | H5 | 109.0° | 109.5° |
| C11 | C8 | H6 | 109.0° | 109.6° |
| C8 | C11 | H11 | 109.3° | 109.5° |
| C8 | C11 | H12 | 109.3° | 109.5° |
| C11 | N5 | C12 | 112.1° | 111.2° |
| N5 | C11 | H11 | 109.2° | 109.5° |
| N5 | C11 | H12 | 109.3° | 109.5° |
| C11 | N5 | H21 | 108.8° | 111.0° |
| C8 | C14 | N4 | 114.1° | 109.5° |
| C8 | C14 | C9 | 113.0° | 109.2° |
| C14 | C8 | H5 | 109.0° | 109.5° |
| C14 | C8 | H6 | 109.0° | 109.5° |
| C8 | C14 | H17 | 106.3° | 109.5° |
| N5 | C12 | C9 | 111.6° | 109.6° |
| N5 | C12 | H13 | 108.9° | 109.4° |
| N5 | C12 | H14 | 108.9° | 109.5° |
| C12 | N5 | H21 | 108.8° | 111.0° |
| N4 | C14 | C9 | 110.9° | 109.5° |
| C14 | N4 | C3 | 126.4° | 125.8° |
| C14 | N4 | N1 | 120.8° | 125.9° |
| N4 | C14 | H17 | 105.6° | 109.5° |
| C14 | C9 | C12 | 111.3° | 109.3° |
| C14 | C9 | H7 | 109.0° | 109.5° |
| C14 | C9 | H8 | 109.0° | 109.6° |
| C9 | C14 | H17 | 106.3° | 109.6° |
| C12 | C9 | H7 | 109.0° | 109.4° |
| C12 | C9 | H8 | 109.0° | 109.5° |
| C9 | C12 | H13 | 109.0° | 109.4° |
| C9 | C12 | H14 | 108.9° | 109.5° |
| C3 | N4 | N1 | 112.6° | 108.3° |
| N4 | C3 | C4 | 106.9° | 107.6° |
| N4 | C3 | H3 | 126.6° | 126.2° |
| N4 | N1 | C2 | 104.2° | 108.6° |
| F1 | C17 | F3 | 106.1° | 109.5° |
| F1 | C17 | C6 | 113.9° | 109.5° |
| F1 | C17 | F2 | 107.2° | 109.5° |
| C3 | C4 | C2 | 104.2° | 107.5° |
| C3 | C4 | C5 | 123.1° | 126.3° |
| C4 | C3 | H3 | 126.6° | 126.2° |
| N1 | C2 | C4 | 112.1° | 108.1° |
| N1 | C2 | H4 | 123.9° | 126.0° |
| C2 | C4 | C5 | 132.3° | 126.3° |
| C4 | C2 | H4 | 124.0° | 126.0° |
| C4 | C5 | C1 | 119.0° | 120.5° |
| C4 | C5 | N2 | 117.5° | 120.6° |
| C5 | C1 | C6 | 113.7° | 118.5° |
| C1 | C5 | N2 | 123.4° | 118.9° |
| C5 | C1 | H2 | 123.2° | 120.8° |
| C1 | C6 | C17 | 118.8° | 120.3° |
| C1 | C6 | N3 | 125.7° | 119.3° |
| C6 | C1 | H2 | 123.2° | 120.8° |
| F3 | C17 | C6 | 113.9° | 109.4° |
| F3 | C17 | F2 | 105.0° | 109.4° |
| C6 | C17 | F2 | 110.0° | 109.4° |
| C17 | C6 | N3 | 114.9° | 120.4° |
| C5 | N2 | C7 | 117.5° | 120.7° |
| C6 | N3 | C7 | 115.0° | 121.0° |
| N2 | C7 | N3 | 124.6° | 121.7° |
| N2 | C7 | N6 | 117.0° | 119.2° |
| N3 | C7 | N6 | 118.3° | 119.2° |
| C7 | N6 | C15 | 122.0° | 111.0° |
| C7 | N6 | C13 | 126.4° | 111.0° |
| O1 | C16 | C15 | 108.0° | 109.5° |
| C16 | O1 | H1 | 109.5° | 114.1° |
| O1 | C16 | H19 | 109.8° | 109.5° |
| O1 | C16 | H20 | 109.8° | 109.5° |
| C15 | N6 | C13 | 94.0° | 90.8° |
| N6 | C15 | C16 | 113.0° | 114.0° |
| N6 | C15 | C10 | 87.6° | 86.0° |
| N6 | C15 | H18 | 112.3° | 113.7° |
| N6 | C13 | C10 | 88.3° | 86.2° |
| N6 | C13 | H15 | 114.5° | 113.8° |
| N6 | C13 | H16 | 114.5° | 113.9° |
| C16 | C15 | C10 | 119.9° | 113.8° |
| C16 | C15 | H18 | 111.3° | 113.0° |
| C15 | C16 | H19 | 109.8° | 109.5° |
| C15 | C16 | H20 | 109.8° | 109.4° |
| C15 | C10 | C13 | 87.7° | 86.5° |
| C15 | C10 | H9 | 114.6° | 113.7° |
| C15 | C10 | H10 | 114.6° | 113.8° |
| C10 | C15 | H18 | 110.7° | 113.7° |
| C13 | C10 | H9 | 114.6° | 113.7° |
| C13 | C10 | H10 | 114.6° | 113.7° |
| C10 | C13 | H15 | 114.5° | 113.8° |
| C10 | C13 | H16 | 114.5° | 113.8° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 112.9° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C13 | H16 | 109.4° | 112.9° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C11 | N5 | H11 | 120.1° | 120.0° |
| C8 | C11 | N5 | H12 | 120.1° | 120.1° |
| C11 | C8 | C14 | H5 | 120.3° | 120.0° |
| C11 | C8 | C14 | H6 | 120.3° | 120.0° |
| C8 | C11 | N5 | C12 | 60.2° | 61.7° |
| C11 | C8 | C14 | N4 | 178.2° | 177.6° |
| C11 | C8 | C14 | C9 | 50.4° | 57.6° |
| C11 | C8 | H5 | H6 | 119.2° | 120.1° |
| C8 | C11 | H11 | H12 | 119.6° | 119.9° |
| C11 | C8 | C14 | H17 | 65.9° | 62.3° |
| C8 | C11 | N5 | H21 | 60.2° | 62.3° |
| N5 | C11 | C8 | C14 | 55.3° | 59.2° |
| C11 | N5 | C12 | H21 | 120.4° | 124.0° |
| C11 | N5 | C12 | C9 | 58.7° | 61.7° |
| N5 | C11 | C8 | H5 | 175.6° | 179.1° |
| N5 | C11 | C8 | H6 | 64.9° | 60.8° |
| N5 | C11 | H11 | H12 | 119.6° | 120.0° |
| C11 | N5 | C12 | H13 | 179.1° | 58.3° |
| C11 | N5 | C12 | H14 | 61.6° | 178.2° |
| C8 | C14 | N4 | C9 | 128.9° | 119.7° |
| C8 | C14 | N4 | H17 | 116.3° | 120.1° |
| C8 | C14 | C9 | H17 | 116.2° | 119.9° |
| C8 | C14 | C9 | C12 | 48.3° | 57.6° |
| C8 | C14 | N4 | C3 | 13.2° | 85.0° |
| C8 | C14 | N4 | N1 | 172.7° | 95.0° |
| C14 | C8 | H5 | H6 | 119.1° | 120.0° |
| C8 | C14 | C9 | H7 | 168.6° | 62.3° |
| C8 | C14 | C9 | H8 | 72.0° | 177.6° |
| C14 | C8 | C11 | H11 | 175.4° | 179.2° |
| C14 | C8 | C11 | H12 | 64.8° | 60.9° |
| N5 | C12 | C9 | C14 | 51.7° | 59.1° |
| N5 | C12 | C9 | H13 | 120.3° | 120.0° |
| N5 | C12 | C9 | H14 | 120.3° | 120.1° |
| N5 | C12 | C9 | H7 | 172.0° | 60.8° |
| N5 | C12 | C9 | H8 | 68.6° | 179.1° |
| C12 | N5 | C11 | H11 | 179.7° | 178.2° |
| C12 | N5 | C11 | H12 | 60.0° | 58.4° |
| N5 | C12 | H13 | H14 | 119.0° | 120.0° |
| N4 | C14 | C9 | H17 | 114.3° | 120.2° |
| N4 | C14 | C9 | C12 | 177.9° | 177.5° |
| C14 | N4 | C3 | N1 | 174.5° | 180.0° |
| C14 | N4 | C3 | C4 | 172.5° | 179.9° |
| C14 | N4 | N1 | C2 | 172.8° | 179.9° |
| C14 | N4 | C3 | H3 | 7.5° | 0.0° |
| N4 | C14 | C8 | H5 | 61.5° | 62.5° |
| N4 | C14 | C8 | H6 | 57.9° | 57.6° |
| N4 | C14 | C9 | H7 | 61.9° | 57.6° |
| N4 | C14 | C9 | H8 | 57.6° | 62.5° |
| C14 | C9 | C12 | H7 | 120.2° | 119.9° |
| C14 | C9 | C12 | H8 | 120.3° | 120.0° |
| C9 | C14 | N4 | C3 | 115.7° | 34.7° |
| C9 | C14 | N4 | N1 | 58.4° | 145.3° |
| C9 | C14 | C8 | H5 | 170.7° | 177.6° |
| C9 | C14 | C8 | H6 | 70.0° | 62.4° |
| C14 | C9 | H7 | H8 | 119.1° | 120.2° |
| C14 | C9 | C12 | H13 | 172.1° | 60.9° |
| C14 | C9 | C12 | H14 | 68.6° | 179.2° |
| C12 | C9 | H7 | H8 | 119.2° | 120.0° |
| C9 | C12 | H13 | H14 | 119.0° | 120.0° |
| C12 | C9 | C14 | H17 | 67.9° | 62.3° |
| C9 | C12 | N5 | H21 | 61.6° | 62.4° |
| N4 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | N4 | N1 | C2 | 2.0° | 0.0° |
| N4 | C3 | C4 | C2 | 1.1° | 0.0° |
| N4 | C3 | C4 | C5 | 172.2° | 180.0° |
| C3 | N4 | C14 | H17 | 129.6° | 154.9° |
| N1 | N4 | C3 | C4 | 2.0° | 0.0° |
| N4 | N1 | C2 | C4 | 1.2° | 0.0° |
| N1 | N4 | C3 | H3 | 178.0° | 180.0° |
| N4 | N1 | C2 | H4 | 178.8° | 180.0° |
| N1 | N4 | C14 | H17 | 56.4° | 25.0° |
| F1 | C17 | C6 | C1 | 35.5° | 55.0° |
| F1 | C17 | F3 | C6 | 126.2° | 120.0° |
| F1 | C17 | F3 | F2 | 113.4° | 120.0° |
| F1 | C17 | C6 | F2 | 120.4° | 120.1° |
| F1 | C17 | C6 | N3 | 152.2° | 125.0° |
| C3 | C4 | C2 | N1 | 0.1° | 0.0° |
| C3 | C4 | C2 | C5 | 172.4° | 180.0° |
| C3 | C4 | C5 | C1 | 15.1° | 175.0° |
| C3 | C4 | C5 | N2 | 162.1° | 5.2° |
| C3 | C4 | C2 | H4 | 179.9° | 180.0° |
| N1 | C2 | C4 | H4 | 180.0° | 180.0° |
| N1 | C2 | C4 | C5 | 172.5° | 180.0° |
| C2 | C4 | C5 | C1 | 173.7° | 5.0° |
| C2 | C4 | C5 | N2 | 9.1° | 174.8° |
| C2 | C4 | C3 | H3 | 178.9° | 180.0° |
| C4 | C5 | C1 | N2 | 177.0° | 179.8° |
| C4 | C5 | C1 | C6 | 177.3° | 180.0° |
| C4 | C5 | N2 | C7 | 175.7° | 179.7° |
| C4 | C5 | C1 | H2 | 2.7° | 0.2° |
| C5 | C4 | C3 | H3 | 7.8° | 0.0° |
| C5 | C4 | C2 | H4 | 7.5° | 0.0° |
| C5 | C1 | C6 | H2 | 180.0° | 179.8° |
| C5 | C1 | C6 | C17 | 172.9° | 179.8° |
| C5 | C1 | C6 | N3 | 1.5° | 0.2° |
| C1 | C5 | N2 | C7 | 1.4° | 0.0° |
| C1 | C6 | C17 | F3 | 157.4° | 175.1° |
| C1 | C6 | C17 | N3 | 172.3° | 180.0° |
| C1 | C6 | C17 | F2 | 85.0° | 65.0° |
| C6 | C1 | C5 | N2 | 0.2° | 0.2° |
| C1 | C6 | N3 | C7 | 1.0° | 0.0° |
| F3 | C17 | C6 | F2 | 117.6° | 119.9° |
| F3 | C17 | C6 | N3 | 30.3° | 5.0° |
| C17 | C6 | N3 | C7 | 172.6° | 180.0° |
| C17 | C6 | C1 | H2 | 7.1° | 0.0° |
| F2 | C17 | C6 | N3 | 87.3° | 115.0° |
| C5 | N2 | C7 | N3 | 2.0° | 0.3° |
| C5 | N2 | C7 | N6 | 174.1° | 180.0° |
| N2 | C5 | C1 | H2 | 179.7° | 180.0° |
| C6 | N3 | C7 | N2 | 0.9° | 0.3° |
| C6 | N3 | C7 | N6 | 175.2° | 180.0° |
| N3 | C6 | C1 | H2 | 178.5° | 180.0° |
| N2 | C7 | N3 | N6 | 176.1° | 179.7° |
| N2 | C7 | N6 | C15 | 24.0° | 179.9° |
| N2 | C7 | N6 | C13 | 148.2° | 80.7° |
| N3 | C7 | N6 | C15 | 152.4° | 0.2° |
| N3 | C7 | N6 | C13 | 28.2° | 99.6° |
| C7 | N6 | C15 | C13 | 138.2° | 112.9° |
| C7 | N6 | C15 | C16 | 88.5° | 108.1° |
| C7 | N6 | C15 | C10 | 149.8° | 137.6° |
| C7 | N6 | C13 | C10 | 147.3° | 137.5° |
| C7 | N6 | C13 | H15 | 96.5° | 23.2° |
| C7 | N6 | C13 | H16 | 31.0° | 108.1° |
| C7 | N6 | C15 | H18 | 38.4° | 23.4° |
| O1 | C16 | C15 | N6 | 71.7° | 61.0° |
| O1 | C16 | C15 | H19 | 119.7° | 120.1° |
| O1 | C16 | C15 | H20 | 119.7° | 120.0° |
| O1 | C16 | C15 | C10 | 172.8° | 35.5° |
| O1 | C16 | C15 | H18 | 55.7° | 167.1° |
| O1 | C16 | H19 | H20 | 120.7° | 120.0° |
| N6 | C15 | C16 | C10 | 101.1° | 96.5° |
| N6 | C15 | C16 | H18 | 127.4° | 131.8° |
| N6 | C15 | C10 | H18 | 113.0° | 114.2° |
| C15 | N6 | C13 | C10 | 12.0° | 24.7° |
| N6 | C15 | C10 | H9 | 127.4° | 90.7° |
| N6 | C15 | C10 | H10 | 104.8° | 138.1° |
| C15 | N6 | C13 | H15 | 128.2° | 89.7° |
| C15 | N6 | C13 | H16 | 104.3° | 139.0° |
| N6 | C15 | C16 | H19 | 168.5° | 59.0° |
| N6 | C15 | C16 | H20 | 48.0° | 179.0° |
| C13 | N6 | C15 | C16 | 133.3° | 139.0° |
| N6 | C13 | C10 | H15 | 116.3° | 114.3° |
| N6 | C13 | C10 | H16 | 116.2° | 114.4° |
| N6 | C13 | C10 | H9 | 127.2° | 90.6° |
| N6 | C13 | C10 | H10 | 105.0° | 138.2° |
| N6 | C13 | H15 | H16 | 130.0° | 131.8° |
| C13 | N6 | C15 | H18 | 99.8° | 89.6° |
| C16 | C15 | C10 | H18 | 131.7° | 131.3° |
| C16 | C15 | C10 | C13 | 126.5° | 138.2° |
| C15 | C16 | O1 | H1 | 180.0° | 180.0° |
| C16 | C15 | C10 | H9 | 117.4° | 23.8° |
| C16 | C15 | C10 | H10 | 10.4° | 107.4° |
| C15 | C16 | H19 | H20 | 120.7° | 119.9° |
| C15 | C10 | C13 | H9 | 116.1° | 114.4° |
| C15 | C10 | C13 | H10 | 116.1° | 114.5° |
| C15 | C10 | H9 | H10 | 130.3° | 131.6° |
| C15 | C10 | C13 | H15 | 127.3° | 90.6° |
| C15 | C10 | C13 | H16 | 105.1° | 138.2° |
| C10 | C15 | C16 | H19 | 67.5° | 155.6° |
| C10 | C15 | C16 | H20 | 53.1° | 84.5° |
| C13 | C10 | H9 | H10 | 130.3° | 131.5° |
| C10 | C13 | H15 | H16 | 130.1° | 131.6° |
| C13 | C10 | C15 | H18 | 101.8° | 90.5° |
| H1 | O1 | C16 | H19 | 60.2° | 59.9° |
| H1 | O1 | C16 | H20 | 60.3° | 60.0° |
| H5 | C8 | C11 | H11 | 64.3° | 60.8° |
| H5 | C8 | C11 | H12 | 55.5° | 59.1° |
| H5 | C8 | C14 | H17 | 54.4° | 57.7° |
| H6 | C8 | C11 | H11 | 55.2° | 59.3° |
| H6 | C8 | C11 | H12 | 174.9° | 179.2° |
| H6 | C8 | C14 | H17 | 173.8° | 177.7° |
| H7 | C9 | C12 | H13 | 67.7° | 179.2° |
| H7 | C9 | C12 | H14 | 51.6° | 59.3° |
| H7 | C9 | C14 | H17 | 52.4° | 177.8° |
| H8 | C9 | C12 | H13 | 51.8° | 59.2° |
| H8 | C9 | C12 | H14 | 171.1° | 60.7° |
| H8 | C9 | C14 | H17 | 171.8° | 57.7° |
| H9 | C10 | C13 | H15 | 116.6° | 155.0° |
| H9 | C10 | C13 | H16 | 11.0° | 23.8° |
| H9 | C10 | C15 | H18 | 14.3° | 155.1° |
| H10 | C10 | C13 | H15 | 11.2° | 23.9° |
| H10 | C10 | C13 | H16 | 138.8° | 107.3° |
| H10 | C10 | C15 | H18 | 142.1° | 23.9° |
| H11 | C11 | N5 | H21 | 59.9° | 57.7° |
| H12 | C11 | N5 | H21 | 179.7° | 177.6° |
| H13 | C12 | N5 | H21 | 58.7° | 177.6° |
| H14 | C12 | N5 | H21 | 178.0° | 57.7° |
| H18 | C15 | C16 | H19 | 64.0° | 72.8° |
| H18 | C15 | C16 | H20 | 175.5° | 47.1° |
