WRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.43Å | |
| C1 | N6 | sing | 1.47Å | 1.45Å | |
| C1 | CM1 | sing | 1.53Å | 1.48Å | |
| C1 | CM2 | sing | 1.53Å | 1.49Å | |
| N2 | C3 | doub | 1.31Å | 1.36Å | |
| C3 | N4 | sing | 1.34Å | 1.36Å | |
| C3 | NH1 | sing | 1.38Å | 1.35Å | |
| N4 | C5 | doub | 1.32Å | 1.33Å | |
| C5 | N6 | sing | 1.38Å | 1.35Å | |
| C5 | NH2 | sing | 1.37Å | 1.35Å | |
| N6 | O7 | sing | 1.42Å | 1.44Å | |
| O7 | C8 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O11 | sing | 1.43Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O11 | C12 | sing | 1.36Å | 1.46Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C17 | BR | sing | 1.89Å | 1.95Å | |
| CM1 | HM11 | sing | 1.09Å | 1.11Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| NH1 | HN11 | sing | 0.97Å | 1.02Å | |
| NH1 | HN12 | sing | 0.97Å | 1.02Å | |
| NH2 | HN21 | sing | 0.97Å | 1.02Å | |
| NH2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N6 | 111.2° | 108.4° |
| N2 | C1 | CM1 | 108.3° | 109.7° |
| N2 | C1 | CM2 | 109.6° | 109.7° |
| C1 | N2 | C3 | 116.0° | 120.4° |
| N6 | C1 | CM1 | 108.5° | 109.7° |
| N6 | C1 | CM2 | 111.3° | 109.7° |
| C1 | N6 | C5 | 114.2° | 117.6° |
| C1 | N6 | O7 | 110.5° | 121.3° |
| CM1 | C1 | CM2 | 107.7° | 109.7° |
| C1 | CM1 | HM11 | 108.3° | 109.5° |
| C1 | CM1 | HM12 | 112.6° | 109.5° |
| C1 | CM1 | HM13 | 112.6° | 109.4° |
| C1 | CM2 | HM21 | 109.6° | 109.5° |
| C1 | CM2 | HM22 | 112.1° | 109.5° |
| C1 | CM2 | HM23 | 112.1° | 109.4° |
| N2 | C3 | N4 | 120.3° | 121.9° |
| N2 | C3 | NH1 | 118.9° | 119.0° |
| N4 | C3 | NH1 | 118.2° | 119.0° |
| C3 | N4 | C5 | 120.0° | 121.0° |
| C3 | NH1 | HN11 | 118.8° | 120.0° |
| C3 | NH1 | HN12 | 108.9° | 120.0° |
| N4 | C5 | N6 | 117.8° | 118.6° |
| N4 | C5 | NH2 | 118.1° | 120.7° |
| N6 | C5 | NH2 | 119.9° | 120.7° |
| C5 | N6 | O7 | 111.6° | 121.1° |
| C5 | NH2 | HN21 | 118.1° | 120.0° |
| C5 | NH2 | HN22 | 109.1° | 120.0° |
| N6 | O7 | C8 | 110.2° | 106.8° |
| O7 | C8 | C9 | 109.2° | 109.5° |
| O7 | C8 | H81 | 112.3° | 109.4° |
| O7 | C8 | H82 | 112.3° | 109.5° |
| C9 | C8 | H81 | 112.3° | 109.5° |
| C9 | C8 | H82 | 112.3° | 109.5° |
| C8 | C9 | C10 | 111.5° | 109.5° |
| C8 | C9 | H91 | 111.5° | 109.5° |
| C8 | C9 | H92 | 111.4° | 109.5° |
| H81 | C8 | H82 | 98.1° | 109.5° |
| C10 | C9 | H91 | 111.5° | 109.5° |
| C10 | C9 | H92 | 111.5° | 109.5° |
| C9 | C10 | O11 | 106.6° | 109.5° |
| C9 | C10 | H101 | 113.3° | 109.5° |
| C9 | C10 | H102 | 113.3° | 109.5° |
| H91 | C9 | H92 | 98.9° | 109.4° |
| O11 | C10 | H101 | 113.3° | 109.5° |
| O11 | C10 | H102 | 113.3° | 109.5° |
| C10 | O11 | C12 | 114.8° | 106.8° |
| H101 | C10 | H102 | 97.2° | 109.4° |
| O11 | C12 | C13 | 119.9° | 120.0° |
| O11 | C12 | C15 | 115.2° | 120.1° |
| C13 | C12 | C15 | 123.7° | 119.9° |
| C12 | C13 | C14 | 117.3° | 120.0° |
| C12 | C13 | H131 | 120.8° | 120.0° |
| C12 | C15 | C16 | 118.9° | 119.9° |
| C12 | C15 | H151 | 120.5° | 120.0° |
| C14 | C13 | H131 | 121.9° | 120.0° |
| C13 | C14 | C17 | 120.5° | 120.0° |
| C13 | C14 | H141 | 119.1° | 120.0° |
| C17 | C14 | H141 | 120.4° | 120.0° |
| C14 | C17 | C16 | 119.2° | 120.1° |
| C14 | C17 | BR | 121.5° | 120.0° |
| C16 | C15 | H151 | 120.7° | 120.1° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | H161 | 119.0° | 119.9° |
| C17 | C16 | H161 | 120.5° | 120.0° |
| C16 | C17 | BR | 119.3° | 119.9° |
| HM11 | CM1 | HM12 | 112.7° | 109.5° |
| HM11 | CM1 | HM13 | 112.6° | 109.4° |
| HM12 | CM1 | HM13 | 97.8° | 109.5° |
| HM21 | CM2 | HM22 | 112.2° | 109.5° |
| HM21 | CM2 | HM23 | 112.2° | 109.4° |
| HM22 | CM2 | HM23 | 98.3° | 109.5° |
| HN11 | NH1 | HN12 | 108.8° | 119.9° |
| HN21 | NH2 | HN22 | 109.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N6 | CM1 | 119.0° | 119.8° |
| N2 | C1 | N6 | CM2 | 122.6° | 119.7° |
| N2 | C1 | CM1 | CM2 | 118.5° | 120.5° |
| C1 | N2 | C3 | N4 | 24.2° | 2.3° |
| C1 | N2 | C3 | NH1 | 174.3° | 177.8° |
| N2 | C1 | N6 | C5 | 47.7° | 40.1° |
| N2 | C1 | N6 | O7 | 174.4° | 139.8° |
| N2 | C1 | CM1 | HM11 | 180.0° | 60.5° |
| N2 | C1 | CM1 | HM12 | 54.7° | 179.5° |
| N2 | C1 | CM1 | HM13 | 54.7° | 59.5° |
| N2 | C1 | CM2 | HM21 | 180.0° | 60.6° |
| N2 | C1 | CM2 | HM22 | 54.7° | 59.5° |
| N2 | C1 | CM2 | HM23 | 54.7° | 179.5° |
| N6 | C1 | CM1 | CM2 | 120.6° | 120.6° |
| N6 | C1 | N2 | C3 | 38.5° | 27.1° |
| C1 | N6 | C5 | N4 | 42.3° | 29.3° |
| C1 | N6 | C5 | O7 | 126.2° | 179.9° |
| C1 | N6 | C5 | NH2 | 161.0° | 150.6° |
| C1 | N6 | O7 | C8 | 130.4° | 90.0° |
| N6 | C1 | CM1 | HM11 | 59.1° | 179.4° |
| N6 | C1 | CM1 | HM12 | 175.6° | 60.5° |
| N6 | C1 | CM1 | HM13 | 66.1° | 59.5° |
| N6 | C1 | CM2 | HM21 | 56.4° | 179.5° |
| N6 | C1 | CM2 | HM22 | 68.8° | 59.5° |
| N6 | C1 | CM2 | HM23 | 178.3° | 60.6° |
| CM1 | C1 | N2 | C3 | 157.6° | 92.7° |
| CM1 | C1 | N6 | C5 | 166.7° | 79.6° |
| CM1 | C1 | N6 | O7 | 66.6° | 100.5° |
| C1 | CM1 | HM11 | HM12 | 125.3° | 120.0° |
| C1 | CM1 | HM11 | HM13 | 125.2° | 119.9° |
| C1 | CM1 | HM12 | HM13 | 118.5° | 120.0° |
| CM1 | C1 | CM2 | HM21 | 62.4° | 59.9° |
| CM1 | C1 | CM2 | HM22 | 172.4° | 180.0° |
| CM1 | C1 | CM2 | HM23 | 62.9° | 60.0° |
| CM2 | C1 | N2 | C3 | 85.1° | 146.8° |
| CM2 | C1 | N6 | C5 | 75.0° | 159.8° |
| CM2 | C1 | N6 | O7 | 51.8° | 20.1° |
| CM2 | C1 | CM1 | HM11 | 61.5° | 60.0° |
| CM2 | C1 | CM1 | HM12 | 63.8° | 60.0° |
| CM2 | C1 | CM1 | HM13 | 173.3° | 180.0° |
| C1 | CM2 | HM21 | HM22 | 125.2° | 120.0° |
| C1 | CM2 | HM21 | HM23 | 125.2° | 119.9° |
| C1 | CM2 | HM22 | HM23 | 118.0° | 120.0° |
| N2 | C3 | N4 | NH1 | 161.6° | 179.9° |
| N2 | C3 | N4 | C5 | 17.0° | 12.9° |
| N2 | C3 | NH1 | HN11 | 180.0° | 180.0° |
| N2 | C3 | NH1 | HN12 | 54.8° | 0.1° |
| C3 | N4 | C5 | N6 | 26.4° | 1.3° |
| C3 | N4 | C5 | NH2 | 176.5° | 178.6° |
| N4 | C3 | NH1 | HN11 | 18.1° | 0.1° |
| N4 | C3 | NH1 | HN12 | 143.4° | 180.0° |
| NH1 | C3 | N4 | C5 | 178.6° | 167.1° |
| C3 | NH1 | HN11 | HN12 | 125.3° | 179.9° |
| N4 | C5 | N6 | NH2 | 156.7° | 179.9° |
| N4 | C5 | N6 | O7 | 168.5° | 150.6° |
| N4 | C5 | NH2 | HN21 | 180.0° | 0.0° |
| N4 | C5 | NH2 | HN22 | 54.7° | 180.0° |
| C5 | N6 | O7 | C8 | 101.4° | 90.1° |
| N6 | C5 | NH2 | HN21 | 23.4° | 179.9° |
| N6 | C5 | NH2 | HN22 | 148.7° | 0.1° |
| NH2 | C5 | N6 | O7 | 34.9° | 29.5° |
| C5 | NH2 | HN21 | HN22 | 125.3° | 180.0° |
| N6 | O7 | C8 | C9 | 165.7° | 180.0° |
| N6 | O7 | C8 | H81 | 40.4° | 60.0° |
| N6 | O7 | C8 | H82 | 69.0° | 59.9° |
| O7 | C8 | C9 | H81 | 125.3° | 120.0° |
| O7 | C8 | C9 | H82 | 125.3° | 120.0° |
| O7 | C8 | H81 | H82 | 118.2° | 120.0° |
| O7 | C8 | C9 | C10 | 69.6° | 180.0° |
| O7 | C8 | C9 | H91 | 165.1° | 59.9° |
| O7 | C8 | C9 | H92 | 55.7° | 60.0° |
| C9 | C8 | H81 | H82 | 118.2° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.1° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.3° | 120.0° |
| C8 | C9 | C10 | O11 | 38.3° | 180.0° |
| C8 | C9 | C10 | H101 | 163.5° | 60.0° |
| C8 | C9 | C10 | H102 | 87.0° | 60.0° |
| H81 | C8 | C9 | C10 | 55.7° | 60.0° |
| H81 | C8 | C9 | H91 | 69.6° | 179.9° |
| H81 | C8 | C9 | H92 | 179.0° | 60.0° |
| H82 | C8 | C9 | C10 | 165.1° | 60.0° |
| H82 | C8 | C9 | H91 | 39.8° | 60.1° |
| H82 | C8 | C9 | H92 | 69.6° | 180.0° |
| C10 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C10 | O11 | H101 | 125.2° | 120.0° |
| C9 | C10 | O11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 119.2° | 120.0° |
| C9 | C10 | O11 | C12 | 155.1° | 180.0° |
| H91 | C9 | C10 | O11 | 87.0° | 59.9° |
| H91 | C9 | C10 | H101 | 38.2° | 180.0° |
| H91 | C9 | C10 | H102 | 147.8° | 60.1° |
| H92 | C9 | C10 | O11 | 163.5° | 60.0° |
| H92 | C9 | C10 | H101 | 71.2° | 60.0° |
| H92 | C9 | C10 | H102 | 38.3° | 180.0° |
| O11 | C10 | H101 | H102 | 119.2° | 120.0° |
| C10 | O11 | C12 | C13 | 37.4° | 180.0° |
| C10 | O11 | C12 | C15 | 154.7° | 0.3° |
| H101 | C10 | O11 | C12 | 29.9° | 60.0° |
| H102 | C10 | O11 | C12 | 79.7° | 60.0° |
| O11 | C12 | C13 | C15 | 166.9° | 179.7° |
| O11 | C12 | C13 | C14 | 166.5° | 180.0° |
| O11 | C12 | C13 | H131 | 13.5° | 0.0° |
| O11 | C12 | C15 | C16 | 166.8° | 179.8° |
| O11 | C12 | C15 | H151 | 13.2° | 0.2° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | C17 | 0.0° | 0.1° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C12 | C15 | C16 | 0.6° | 0.5° |
| C13 | C12 | C15 | H151 | 179.4° | 180.0° |
| C15 | C12 | C13 | C14 | 0.4° | 0.2° |
| C15 | C12 | C13 | H131 | 179.6° | 179.7° |
| C12 | C15 | C16 | H151 | 180.0° | 179.6° |
| C12 | C15 | C16 | C17 | 0.5° | 0.4° |
| C12 | C15 | C16 | H161 | 179.6° | 179.7° |
| C13 | C14 | C17 | H141 | 180.0° | 179.9° |
| C13 | C14 | C17 | C16 | 0.1° | 0.1° |
| C13 | C14 | C17 | BR | 177.6° | 180.0° |
| H131 | C13 | C14 | C17 | 180.0° | 180.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| C14 | C17 | C16 | C15 | 0.1° | 0.1° |
| C14 | C17 | C16 | BR | 177.6° | 179.9° |
| C14 | C17 | C16 | H161 | 179.9° | 180.0° |
| H141 | C14 | C17 | C16 | 179.9° | 180.0° |
| H141 | C14 | C17 | BR | 2.4° | 0.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.8° |
| C15 | C16 | C17 | BR | 177.5° | 179.7° |
| H151 | C15 | C16 | C17 | 179.5° | 180.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.2° |
| H161 | C16 | C17 | BR | 2.5° | 0.1° |
| HM11 | CM1 | HM12 | HM13 | 118.6° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 118.2° | 120.0° |
