WRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | N6 | sing | 1.47Å | 1.50Å | |
| C1 | CM1 | sing | 1.53Å | 1.53Å | |
| C1 | CM2 | sing | 1.53Å | 1.54Å | |
| N2 | C3 | doub | 1.31Å | 1.32Å | |
| C3 | N4 | sing | 1.34Å | 1.36Å | |
| C3 | NH1 | sing | 1.38Å | 1.29Å | |
| N4 | C5 | doub | 1.32Å | 1.37Å | |
| C5 | N6 | sing | 1.37Å | 1.41Å | |
| C5 | NH2 | sing | 1.37Å | 1.31Å | |
| N6 | O7 | sing | 1.42Å | 1.46Å | |
| O7 | C8 | sing | 1.43Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.59Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.59Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | O11 | sing | 1.43Å | 1.48Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| O11 | C12 | sing | 1.36Å | 1.42Å | |
| C12 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.47Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.76Å | |
| C14 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.48Å | Aromatic |
| C15 | CL2 | sing | 1.74Å | 1.79Å | |
| C16 | C17 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | CL3 | sing | 1.74Å | 1.79Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| CM1 | H11 | sing | 1.09Å | 1.11Å | |
| CM1 | H12 | sing | 1.09Å | 1.12Å | |
| CM1 | H13 | sing | 1.09Å | 1.11Å | |
| CM2 | H21 | sing | 1.09Å | 1.11Å | |
| CM2 | H22 | sing | 1.09Å | 1.12Å | |
| CM2 | H23 | sing | 1.09Å | 1.12Å | |
| NH1 | HH11 | sing | 0.97Å | 1.02Å | |
| NH1 | HH12 | sing | 0.97Å | 1.02Å | |
| NH2 | HH21 | sing | 0.97Å | 1.02Å | |
| NH2 | HH22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N6 | 111.8° | 108.3° |
| N2 | C1 | CM1 | 109.3° | 109.7° |
| N2 | C1 | CM2 | 108.6° | 109.7° |
| C1 | N2 | C3 | 122.1° | 120.4° |
| N6 | C1 | CM1 | 109.5° | 109.7° |
| N6 | C1 | CM2 | 108.7° | 109.7° |
| C1 | N6 | C5 | 117.3° | 117.6° |
| C1 | N6 | O7 | 114.1° | 121.3° |
| CM1 | C1 | CM2 | 109.0° | 109.7° |
| C1 | CM1 | H11 | 109.2° | 109.5° |
| C1 | CM1 | H12 | 112.2° | 109.5° |
| C1 | CM1 | H13 | 112.3° | 109.5° |
| C1 | CM2 | H21 | 108.7° | 109.5° |
| C1 | CM2 | H22 | 112.6° | 109.5° |
| C1 | CM2 | H23 | 112.5° | 109.5° |
| N2 | C3 | N4 | 121.4° | 122.0° |
| N2 | C3 | NH1 | 118.6° | 119.0° |
| N4 | C3 | NH1 | 120.0° | 119.0° |
| C3 | N4 | C5 | 121.4° | 120.9° |
| C3 | NH1 | HH11 | 118.6° | 120.0° |
| C3 | NH1 | HH12 | 108.9° | 120.1° |
| N4 | C5 | N6 | 120.2° | 118.6° |
| N4 | C5 | NH2 | 118.5° | 120.7° |
| N6 | C5 | NH2 | 121.3° | 120.7° |
| C5 | N6 | O7 | 123.7° | 121.2° |
| C5 | NH2 | HH21 | 118.6° | 120.0° |
| C5 | NH2 | HH22 | 108.9° | 120.0° |
| N6 | O7 | C8 | 119.6° | 106.8° |
| O7 | C8 | C9 | 106.3° | 109.5° |
| O7 | C8 | H81 | 113.4° | 109.4° |
| O7 | C8 | H82 | 113.4° | 109.4° |
| C9 | C8 | H81 | 113.4° | 109.5° |
| C9 | C8 | H82 | 113.4° | 109.5° |
| C8 | C9 | C10 | 108.8° | 109.4° |
| C8 | C9 | H91 | 112.5° | 109.5° |
| C8 | C9 | H92 | 112.4° | 109.5° |
| H81 | C8 | H82 | 97.1° | 109.6° |
| C10 | C9 | H91 | 112.5° | 109.5° |
| C10 | C9 | H92 | 112.4° | 109.5° |
| C9 | C10 | O11 | 109.7° | 109.5° |
| C9 | C10 | H101 | 112.1° | 109.4° |
| C9 | C10 | H102 | 112.1° | 109.5° |
| H91 | C9 | H92 | 98.0° | 109.5° |
| O11 | C10 | H101 | 112.1° | 109.4° |
| O11 | C10 | H102 | 112.1° | 109.5° |
| C10 | O11 | C12 | 115.0° | 106.8° |
| H101 | C10 | H102 | 98.3° | 109.5° |
| O11 | C12 | C13 | 118.6° | 120.0° |
| O11 | C12 | C17 | 122.3° | 120.0° |
| C13 | C12 | C17 | 119.0° | 120.0° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C12 | C13 | CL1 | 120.3° | 120.0° |
| C12 | C17 | C16 | 120.8° | 119.9° |
| C12 | C17 | H17 | 120.1° | 120.1° |
| C14 | C13 | CL1 | 119.2° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C13 | C14 | H14 | 119.5° | 119.9° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C14 | C15 | CL2 | 119.0° | 119.9° |
| C16 | C15 | CL2 | 121.7° | 119.9° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | CL3 | 121.6° | 120.0° |
| C17 | C16 | CL3 | 118.9° | 120.0° |
| C16 | C17 | H17 | 119.1° | 120.0° |
| H11 | CM1 | H12 | 112.2° | 109.5° |
| H11 | CM1 | H13 | 112.4° | 109.4° |
| H12 | CM1 | H13 | 98.2° | 109.4° |
| H21 | CM2 | H22 | 112.5° | 109.5° |
| H21 | CM2 | H23 | 112.5° | 109.4° |
| H22 | CM2 | H23 | 97.9° | 109.4° |
| HH11 | NH1 | HH12 | 108.9° | 120.0° |
| HH21 | NH2 | HH22 | 108.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N6 | CM1 | 121.2° | 119.7° |
| N2 | C1 | N6 | CM2 | 119.9° | 119.8° |
| N2 | C1 | CM1 | CM2 | 118.6° | 120.6° |
| C1 | N2 | C3 | N4 | 0.3° | 2.2° |
| C1 | N2 | C3 | NH1 | 179.7° | 177.7° |
| N2 | C1 | N6 | C5 | 27.5° | 40.1° |
| N2 | C1 | N6 | O7 | 176.5° | 139.8° |
| N2 | C1 | CM1 | H11 | 179.9° | 60.6° |
| N2 | C1 | CM1 | H12 | 54.8° | 179.4° |
| N2 | C1 | CM1 | H13 | 54.7° | 59.4° |
| N2 | C1 | CM2 | H21 | 180.0° | 60.6° |
| N2 | C1 | CM2 | H22 | 54.7° | 59.4° |
| N2 | C1 | CM2 | H23 | 54.7° | 179.4° |
| N6 | C1 | CM1 | CM2 | 118.8° | 120.6° |
| N6 | C1 | N2 | C3 | 18.7° | 27.0° |
| C1 | N6 | C5 | N4 | 19.6° | 29.4° |
| C1 | N6 | C5 | O7 | 153.5° | 179.9° |
| C1 | N6 | C5 | NH2 | 160.3° | 150.7° |
| C1 | N6 | O7 | C8 | 154.2° | 90.0° |
| N6 | C1 | CM1 | H11 | 57.4° | 179.4° |
| N6 | C1 | CM1 | H12 | 177.4° | 60.6° |
| N6 | C1 | CM1 | H13 | 68.0° | 59.4° |
| N6 | C1 | CM2 | H21 | 58.2° | 179.5° |
| N6 | C1 | CM2 | H22 | 67.1° | 59.5° |
| N6 | C1 | CM2 | H23 | 176.5° | 60.5° |
| CM1 | C1 | N2 | C3 | 140.0° | 92.6° |
| CM1 | C1 | N6 | C5 | 148.6° | 79.6° |
| CM1 | C1 | N6 | O7 | 55.3° | 100.5° |
| C1 | CM1 | H11 | H12 | 125.2° | 120.0° |
| C1 | CM1 | H11 | H13 | 125.3° | 120.1° |
| C1 | CM1 | H12 | H13 | 118.2° | 120.0° |
| CM1 | C1 | CM2 | H21 | 61.0° | 60.0° |
| CM1 | C1 | CM2 | H22 | 173.7° | 180.0° |
| CM1 | C1 | CM2 | H23 | 64.2° | 60.0° |
| CM2 | C1 | N2 | C3 | 101.3° | 146.8° |
| CM2 | C1 | N6 | C5 | 92.4° | 159.9° |
| CM2 | C1 | N6 | O7 | 63.6° | 20.1° |
| CM2 | C1 | CM1 | H11 | 61.4° | 60.0° |
| CM2 | C1 | CM1 | H12 | 63.8° | 60.0° |
| CM2 | C1 | CM1 | H13 | 173.3° | 180.0° |
| C1 | CM2 | H21 | H22 | 125.3° | 120.0° |
| C1 | CM2 | H21 | H23 | 125.3° | 120.0° |
| C1 | CM2 | H22 | H23 | 118.5° | 120.0° |
| N2 | C3 | N4 | NH1 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 10.5° | 12.9° |
| N2 | C3 | NH1 | HH11 | 179.9° | 179.9° |
| N2 | C3 | NH1 | HH12 | 54.7° | 0.0° |
| C3 | N4 | C5 | N6 | 0.1° | 1.3° |
| C3 | N4 | C5 | NH2 | 180.0° | 178.7° |
| N4 | C3 | NH1 | HH11 | 0.1° | 0.1° |
| N4 | C3 | NH1 | HH12 | 125.3° | 180.0° |
| NH1 | C3 | N4 | C5 | 169.5° | 167.1° |
| C3 | NH1 | HH11 | HH12 | 125.2° | 179.9° |
| N4 | C5 | N6 | NH2 | 179.9° | 180.0° |
| N4 | C5 | N6 | O7 | 173.1° | 150.6° |
| N4 | C5 | NH2 | HH21 | 180.0° | 0.1° |
| N4 | C5 | NH2 | HH22 | 54.7° | 180.0° |
| C5 | N6 | O7 | C8 | 51.5° | 90.1° |
| N6 | C5 | NH2 | HH21 | 0.1° | 179.9° |
| N6 | C5 | NH2 | HH22 | 125.1° | 0.0° |
| NH2 | C5 | N6 | O7 | 6.7° | 29.4° |
| C5 | NH2 | HH21 | HH22 | 125.2° | 179.9° |
| N6 | O7 | C8 | C9 | 164.6° | 180.0° |
| N6 | O7 | C8 | H81 | 70.1° | 60.1° |
| N6 | O7 | C8 | H82 | 39.4° | 60.0° |
| O7 | C8 | C9 | H81 | 125.3° | 120.0° |
| O7 | C8 | C9 | H82 | 125.2° | 120.0° |
| O7 | C8 | H81 | H82 | 119.3° | 120.0° |
| O7 | C8 | C9 | C10 | 44.3° | 180.0° |
| O7 | C8 | C9 | H91 | 169.6° | 60.0° |
| O7 | C8 | C9 | H92 | 80.9° | 60.0° |
| C9 | C8 | H81 | H82 | 119.3° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.2° | 120.0° |
| C8 | C9 | H91 | H92 | 118.4° | 120.0° |
| C8 | C9 | C10 | O11 | 54.6° | 180.0° |
| C8 | C9 | C10 | H101 | 179.9° | 60.0° |
| C8 | C9 | C10 | H102 | 70.7° | 60.0° |
| H81 | C8 | C9 | C10 | 80.9° | 60.1° |
| H81 | C8 | C9 | H91 | 44.4° | 180.0° |
| H81 | C8 | C9 | H92 | 153.8° | 60.0° |
| H82 | C8 | C9 | C10 | 169.6° | 60.0° |
| H82 | C8 | C9 | H91 | 65.1° | 60.0° |
| H82 | C8 | C9 | H92 | 44.3° | 180.0° |
| C10 | C9 | H91 | H92 | 118.4° | 120.0° |
| C9 | C10 | O11 | H101 | 125.3° | 119.9° |
| C9 | C10 | O11 | H102 | 125.2° | 120.1° |
| C9 | C10 | H101 | H102 | 118.0° | 120.0° |
| C9 | C10 | O11 | C12 | 177.7° | 180.0° |
| H91 | C9 | C10 | O11 | 70.7° | 60.0° |
| H91 | C9 | C10 | H101 | 54.6° | 180.0° |
| H91 | C9 | C10 | H102 | 164.0° | 60.0° |
| H92 | C9 | C10 | O11 | 179.8° | 60.0° |
| H92 | C9 | C10 | H101 | 54.9° | 60.0° |
| H92 | C9 | C10 | H102 | 54.6° | 180.0° |
| O11 | C10 | H101 | H102 | 118.0° | 120.0° |
| C10 | O11 | C12 | C13 | 178.1° | 179.7° |
| C10 | O11 | C12 | C17 | 2.9° | 0.0° |
| H101 | C10 | O11 | C12 | 52.4° | 60.0° |
| H102 | C10 | O11 | C12 | 57.1° | 60.0° |
| O11 | C12 | C13 | C17 | 179.0° | 179.7° |
| O11 | C12 | C13 | C14 | 178.7° | 179.8° |
| O11 | C12 | C13 | CL1 | 1.2° | 0.3° |
| O11 | C12 | C17 | C16 | 178.5° | 180.0° |
| O11 | C12 | C17 | H17 | 1.5° | 0.1° |
| C12 | C13 | C14 | CL1 | 179.9° | 179.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.4° |
| C12 | C13 | C14 | H14 | 179.8° | 179.6° |
| C13 | C12 | C17 | C16 | 0.5° | 0.3° |
| C13 | C12 | C17 | H17 | 179.5° | 179.7° |
| C17 | C12 | C13 | C14 | 0.3° | 0.5° |
| C17 | C12 | C13 | CL1 | 179.8° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | CL3 | 179.4° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | CL2 | 179.3° | 179.7° |
| CL1 | C13 | C14 | C15 | 179.7° | 179.9° |
| CL1 | C13 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | C16 | CL2 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | CL3 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 179.5° | 179.9° |
| H14 | C14 | C15 | CL2 | 0.6° | 0.2° |
| C15 | C16 | C17 | CL3 | 179.6° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| CL2 | C15 | C16 | C17 | 179.5° | 179.9° |
| CL2 | C15 | C16 | CL3 | 0.0° | 0.0° |
| CL3 | C16 | C17 | H17 | 0.6° | 0.1° |
| H11 | CM1 | H12 | H13 | 118.3° | 119.9° |
| H21 | CM2 | H22 | H23 | 118.3° | 120.0° |
