RWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O1 | C4 | doub | 1.21Å | 1.19Å | |
| C1 | C4 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | N3 | sing | 1.46Å | 1.48Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C | N3 | sing | 1.34Å | 1.39Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C8 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.27Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.38Å | Aromatic |
| C9 | N | sing | 1.36Å | 1.40Å | Aromatic |
| N | C10 | sing | 1.40Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 111.0° | 110.1° |
| C3 | C1 | C2 | 114.5° | 110.1° |
| C3 | C1 | C | 104.1° | 110.2° |
| C1 | C3 | H15 | 109.5° | 109.4° |
| C1 | C3 | H16 | 109.5° | 109.5° |
| C1 | C3 | H17 | 109.5° | 109.4° |
| C6 | C5 | C4 | 108.6° | 109.8° |
| C6 | C5 | N3 | 118.5° | 109.8° |
| C6 | C5 | C7 | 113.3° | 110.0° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| O1 | C4 | C1 | 126.9° | 127.6° |
| O1 | C4 | C5 | 125.0° | 127.6° |
| C4 | C1 | C2 | 111.4° | 110.2° |
| C4 | C1 | C | 103.0° | 106.1° |
| C1 | C4 | C5 | 108.1° | 104.7° |
| C2 | C1 | C | 112.1° | 110.1° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.4° |
| C1 | C | N3 | 107.8° | 110.2° |
| C1 | C | O | 126.3° | 124.9° |
| C4 | C5 | N3 | 100.4° | 107.5° |
| C4 | C5 | C7 | 107.3° | 109.8° |
| N3 | C5 | C7 | 107.6° | 109.8° |
| C5 | N3 | C | 113.7° | 111.5° |
| C5 | N3 | H1 | 123.2° | 124.3° |
| C5 | C7 | C8 | 109.3° | 109.5° |
| C5 | C7 | H5 | 109.5° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| N3 | C | O | 125.8° | 124.9° |
| C | N3 | H1 | 123.1° | 124.3° |
| C7 | C8 | N2 | 124.4° | 126.7° |
| C7 | C8 | C9 | 127.7° | 126.7° |
| C8 | C7 | H5 | 109.5° | 109.5° |
| C8 | C7 | H6 | 109.5° | 109.5° |
| N2 | C8 | C9 | 107.9° | 106.5° |
| C8 | N2 | N1 | 110.3° | 109.1° |
| C8 | C9 | N | 103.8° | 106.1° |
| C8 | C9 | H18 | 128.1° | 126.9° |
| N2 | N1 | N | 108.4° | 110.2° |
| N1 | N | C9 | 109.6° | 108.1° |
| N1 | N | C10 | 123.1° | 125.9° |
| C9 | N | C10 | 127.3° | 126.0° |
| N | C9 | H18 | 128.1° | 127.0° |
| N | C10 | C11 | 118.6° | 120.1° |
| N | C10 | C15 | 118.7° | 120.1° |
| C11 | C10 | C15 | 122.7° | 119.8° |
| C10 | C11 | C12 | 118.4° | 120.0° |
| C10 | C11 | H9 | 120.8° | 120.0° |
| C10 | C15 | C14 | 118.6° | 120.0° |
| C10 | C15 | H8 | 120.7° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H9 | 120.8° | 120.0° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C14 | C15 | H8 | 120.7° | 120.0° |
| C15 | C14 | H11 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C12 | C13 | H7 | 120.0° | 119.9° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C14 | C13 | H7 | 120.0° | 119.9° |
| C13 | C14 | H11 | 119.9° | 120.0° |
| H2 | C6 | H3 | 109.4° | 109.4° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H12 | C2 | H14 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H15 | C3 | H17 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | O1 | 96.9° | 60.6° |
| C3 | C1 | C4 | C2 | 128.8° | 121.6° |
| C3 | C1 | C4 | C | 110.9° | 119.2° |
| C3 | C1 | C2 | C | 118.3° | 121.7° |
| C3 | C1 | C4 | C5 | 83.8° | 119.2° |
| C3 | C1 | C | N3 | 95.6° | 119.4° |
| C3 | C1 | C | O | 88.1° | 60.6° |
| C3 | C1 | C2 | H12 | 180.0° | 61.7° |
| C3 | C1 | C2 | H13 | 60.0° | 58.4° |
| C3 | C1 | C2 | H14 | 60.0° | 178.4° |
| C1 | C3 | H15 | H16 | 120.0° | 120.0° |
| C1 | C3 | H15 | H17 | 120.0° | 120.0° |
| C1 | C3 | H16 | H17 | 120.0° | 120.0° |
| C6 | C5 | C4 | O1 | 78.7° | 60.5° |
| C6 | C5 | C4 | C1 | 102.0° | 119.3° |
| C6 | C5 | C4 | N3 | 124.9° | 119.5° |
| C6 | C5 | C4 | C7 | 122.8° | 121.1° |
| C6 | C5 | N3 | C7 | 130.1° | 121.1° |
| C6 | C5 | N3 | C | 107.7° | 119.2° |
| C6 | C5 | C7 | C8 | 175.5° | 59.0° |
| C6 | C5 | N3 | H1 | 72.3° | 60.5° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H4 | 120.0° | 120.1° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | C7 | H5 | 64.5° | 61.0° |
| C6 | C5 | C7 | H6 | 55.6° | 179.0° |
| O1 | C4 | C1 | C5 | 179.3° | 179.8° |
| O1 | C4 | C1 | C2 | 31.9° | 61.0° |
| O1 | C4 | C1 | C | 152.2° | 179.8° |
| O1 | C4 | C5 | N3 | 156.4° | 180.0° |
| O1 | C4 | C5 | C7 | 44.1° | 60.5° |
| C4 | C1 | C2 | C | 114.8° | 116.7° |
| C1 | C4 | C5 | N3 | 23.0° | 0.2° |
| C1 | C4 | C5 | C7 | 135.3° | 119.6° |
| C4 | C1 | C | N3 | 20.3° | 0.2° |
| C4 | C1 | C | O | 156.0° | 179.8° |
| C4 | C1 | C2 | H12 | 53.1° | 60.0° |
| C4 | C1 | C2 | H13 | 66.9° | 180.0° |
| C4 | C1 | C2 | H14 | 173.1° | 60.0° |
| C4 | C1 | C3 | H15 | 180.0° | 60.0° |
| C4 | C1 | C3 | H16 | 60.0° | 180.0° |
| C4 | C1 | C3 | H17 | 60.0° | 60.0° |
| C2 | C1 | C4 | C5 | 147.4° | 119.2° |
| C2 | C1 | C | N3 | 140.1° | 119.0° |
| C2 | C1 | C | O | 36.2° | 61.0° |
| C1 | C2 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H14 | 120.0° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | C3 | H15 | 52.9° | 178.3° |
| C2 | C1 | C3 | H16 | 67.1° | 58.3° |
| C2 | C1 | C3 | H17 | 172.9° | 61.7° |
| C | C1 | C4 | C5 | 27.1° | 0.0° |
| C1 | C | N3 | C5 | 6.3° | 0.3° |
| C1 | C | N3 | O | 176.4° | 180.0° |
| C1 | C | N3 | H1 | 173.7° | 180.0° |
| C | C1 | C2 | H12 | 61.7° | 176.7° |
| C | C1 | C2 | H13 | 178.3° | 63.3° |
| C | C1 | C2 | H14 | 58.3° | 56.7° |
| C | C1 | C3 | H15 | 69.8° | 56.7° |
| C | C1 | C3 | H16 | 170.2° | 63.3° |
| C | C1 | C3 | H17 | 50.2° | 176.7° |
| C4 | C5 | N3 | C7 | 112.0° | 119.5° |
| C4 | C5 | N3 | C | 10.3° | 0.3° |
| C4 | C5 | C7 | C8 | 55.7° | 180.0° |
| C4 | C5 | N3 | H1 | 169.7° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 60.1° |
| C4 | C5 | C6 | H3 | 60.0° | 180.0° |
| C4 | C5 | C6 | H4 | 60.0° | 60.0° |
| C4 | C5 | C7 | H5 | 175.6° | 60.0° |
| C4 | C5 | C7 | H6 | 64.3° | 60.0° |
| C5 | N3 | C | H1 | 180.0° | 179.7° |
| C5 | N3 | C | O | 170.1° | 179.7° |
| N3 | C5 | C7 | C8 | 51.6° | 62.0° |
| N3 | C5 | C6 | H2 | 66.5° | 178.1° |
| N3 | C5 | C6 | H3 | 53.5° | 62.0° |
| N3 | C5 | C6 | H4 | 173.5° | 58.0° |
| N3 | C5 | C7 | H5 | 68.4° | 178.0° |
| N3 | C5 | C7 | H6 | 171.5° | 58.0° |
| C7 | C5 | N3 | C | 122.3° | 119.7° |
| C5 | C7 | C8 | H5 | 120.0° | 120.0° |
| C5 | C7 | C8 | H6 | 119.9° | 120.0° |
| C5 | C7 | C8 | N2 | 76.4° | 55.0° |
| C5 | C7 | C8 | C9 | 99.0° | 125.0° |
| C7 | C5 | N3 | H1 | 57.7° | 60.6° |
| C7 | C5 | C6 | H2 | 61.0° | 60.9° |
| C7 | C5 | C6 | H3 | 179.0° | 59.0° |
| C7 | C5 | C6 | H4 | 59.1° | 179.0° |
| C5 | C7 | H5 | H6 | 120.1° | 120.0° |
| O | C | N3 | H1 | 9.9° | 0.0° |
| C7 | C8 | N2 | C9 | 176.1° | 180.0° |
| C7 | C8 | N2 | N1 | 175.6° | 180.0° |
| C7 | C8 | C9 | N | 175.2° | 180.0° |
| C8 | C7 | H5 | H6 | 120.1° | 120.0° |
| C7 | C8 | C9 | H18 | 4.8° | 0.1° |
| C8 | N2 | N1 | N | 0.0° | 0.0° |
| N2 | C8 | C9 | N | 0.8° | 0.0° |
| N2 | C8 | C7 | H5 | 163.7° | 175.0° |
| N2 | C8 | C7 | H6 | 43.6° | 65.0° |
| N2 | C8 | C9 | H18 | 179.2° | 179.9° |
| C9 | C8 | N2 | N1 | 0.5° | 0.0° |
| C8 | C9 | N | N1 | 0.8° | 0.0° |
| C8 | C9 | N | H18 | 180.0° | 179.9° |
| C8 | C9 | N | C10 | 177.1° | 179.9° |
| C9 | C8 | C7 | H5 | 21.0° | 5.0° |
| C9 | C8 | C7 | H6 | 141.1° | 115.0° |
| N2 | N1 | N | C9 | 0.5° | 0.0° |
| N2 | N1 | N | C10 | 177.5° | 179.9° |
| N1 | N | C9 | C10 | 177.9° | 179.9° |
| N1 | N | C10 | C11 | 133.1° | 0.1° |
| N1 | N | C10 | C15 | 48.6° | 179.7° |
| N1 | N | C9 | H18 | 179.2° | 179.9° |
| C9 | N | C10 | C11 | 44.6° | 180.0° |
| C9 | N | C10 | C15 | 133.8° | 0.2° |
| N | C10 | C11 | C15 | 178.3° | 179.8° |
| N | C10 | C11 | C12 | 176.4° | 179.7° |
| N | C10 | C15 | C14 | 177.4° | 179.7° |
| N | C10 | C15 | H8 | 2.6° | 0.2° |
| N | C10 | C11 | H9 | 3.6° | 0.3° |
| C10 | N | C9 | H18 | 2.9° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.9° | 0.0° |
| C10 | C11 | C12 | C13 | 1.8° | 0.1° |
| C11 | C10 | C15 | H8 | 179.2° | 180.0° |
| C10 | C11 | C12 | H10 | 178.3° | 180.0° |
| C15 | C10 | C11 | C12 | 1.8° | 0.0° |
| C10 | C15 | C14 | H8 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | C11 | H9 | 178.2° | 180.0° |
| C10 | C15 | C14 | H11 | 179.8° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.1° |
| C11 | C12 | C13 | H7 | 179.1° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 179.9° | 179.9° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 178.2° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H10 | 179.2° | 180.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H7 | C13 | C12 | H10 | 0.8° | 0.0° |
| H7 | C13 | C14 | H11 | 0.1° | 0.1° |
| H8 | C15 | C14 | H11 | 0.2° | 0.1° |
| H9 | C11 | C12 | H10 | 1.7° | 0.0° |
| H12 | C2 | H13 | H14 | 120.0° | 120.0° |
| H15 | C3 | H16 | H17 | 120.0° | 120.0° |
