R5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | trip | 1.17Å | 1.18Å | |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| N4 | N3 | sing | 1.45Å | 1.26Å | |
| N4 | C7 | sing | 1.47Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| N3 | C7 | sing | 1.47Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| N5 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N5 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N4 | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.05Å | 1.06Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 178.1° | 180.0° |
| C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | 111.4° | 109.4° |
| C10 | C9 | H10 | 109.0° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| N3 | N4 | C7 | 65.6° | 60.3° |
| N4 | N3 | C7 | 65.7° | 60.3° |
| N4 | N3 | H1 | 119.0° | 111.0° |
| N3 | N4 | H9 | 119.1° | 111.0° |
| N4 | C7 | C8 | 120.2° | 117.7° |
| N4 | C7 | N3 | 48.8° | 59.3° |
| N4 | C7 | C6 | 120.4° | 117.5° |
| C7 | N4 | H9 | 119.0° | 111.0° |
| C9 | C8 | C7 | 115.0° | 109.5° |
| C9 | C8 | H6 | 108.1° | 109.5° |
| C9 | C8 | H7 | 108.1° | 109.5° |
| C8 | C9 | H10 | 109.0° | 109.5° |
| C8 | C9 | H11 | 109.0° | 109.5° |
| C8 | C7 | N3 | 118.1° | 117.6° |
| C8 | C7 | C6 | 114.8° | 115.6° |
| C7 | C8 | H6 | 108.1° | 109.5° |
| C7 | C8 | H7 | 108.0° | 109.5° |
| N3 | C7 | C6 | 118.5° | 117.5° |
| C7 | N3 | H1 | 119.0° | 111.0° |
| C7 | C6 | C5 | 115.0° | 109.5° |
| C7 | C6 | H4 | 108.1° | 109.5° |
| C7 | C6 | H5 | 108.1° | 109.5° |
| C6 | C5 | C4 | 110.6° | 109.5° |
| C6 | C5 | H2 | 109.2° | 109.5° |
| C6 | C5 | H3 | 109.2° | 109.5° |
| C5 | C6 | H4 | 108.1° | 109.4° |
| C5 | C6 | H5 | 108.1° | 109.5° |
| C5 | C4 | O | 122.1° | 120.0° |
| C5 | C4 | N2 | 114.9° | 120.0° |
| C4 | C5 | H2 | 109.2° | 109.4° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| O | C4 | N2 | 123.1° | 120.0° |
| C4 | N2 | C3 | 124.3° | 120.0° |
| C4 | N2 | H13 | 117.9° | 120.0° |
| N2 | C3 | C12 | 127.9° | 120.4° |
| N2 | C3 | C2 | 113.4° | 120.4° |
| C3 | N2 | H13 | 117.9° | 120.0° |
| C12 | C3 | C2 | 118.7° | 119.1° |
| C3 | C12 | C13 | 120.8° | 119.6° |
| C3 | C12 | H14 | 119.6° | 120.2° |
| C3 | C2 | N1 | 132.7° | 133.5° |
| C3 | C2 | N5 | 117.8° | 119.7° |
| C12 | C13 | C14 | 120.5° | 120.4° |
| C12 | C13 | H8 | 119.7° | 119.8° |
| C13 | C12 | H14 | 119.6° | 120.2° |
| N1 | C2 | N5 | 109.5° | 106.8° |
| C2 | N1 | N | 107.1° | 109.5° |
| C2 | N5 | C14 | 122.9° | 120.4° |
| C2 | N5 | C1 | 105.5° | 105.9° |
| N1 | N | C1 | 108.4° | 110.2° |
| C13 | C14 | N5 | 119.3° | 120.7° |
| C14 | C13 | H8 | 119.8° | 119.8° |
| C13 | C14 | H15 | 120.3° | 119.6° |
| C14 | N5 | C1 | 131.6° | 133.6° |
| N5 | C14 | H15 | 120.3° | 119.7° |
| N5 | C1 | N | 109.5° | 107.5° |
| N5 | C1 | C | 123.8° | 126.2° |
| N | C1 | C | 126.7° | 126.2° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | C8 | 155.9° | 125.0° |
| C11 | C10 | C9 | H10 | 83.8° | 5.0° |
| C11 | C10 | C9 | H11 | 35.6° | 115.0° |
| C10 | C9 | C8 | H10 | 120.3° | 120.0° |
| C10 | C9 | C8 | H11 | 120.3° | 120.0° |
| C10 | C9 | C8 | C7 | 135.6° | 180.0° |
| C10 | C9 | C8 | H6 | 14.8° | 60.0° |
| C10 | C9 | C8 | H7 | 103.6° | 60.0° |
| C10 | C9 | H10 | H11 | 119.1° | 120.0° |
| C9 | C10 | C11 | H12 | 38.9° | 65.5° |
| N3 | N4 | C7 | H9 | 111.0° | 102.9° |
| N4 | N3 | C7 | C8 | 106.9° | 107.4° |
| N4 | N3 | C7 | H1 | 111.0° | 102.8° |
| N3 | N4 | C7 | C6 | 102.8° | 107.3° |
| N4 | C7 | C8 | C9 | 119.0° | 33.5° |
| N4 | C7 | C8 | C6 | 156.1° | 146.1° |
| N4 | C7 | C6 | C5 | 66.3° | 33.4° |
| N4 | C7 | C6 | H4 | 172.8° | 86.5° |
| N4 | C7 | C6 | H5 | 54.5° | 153.4° |
| N4 | C7 | C8 | H6 | 1.8° | 86.5° |
| N4 | C7 | C8 | H7 | 120.2° | 153.5° |
| C9 | C8 | C7 | H6 | 120.8° | 120.0° |
| C9 | C8 | C7 | H7 | 120.8° | 120.0° |
| C9 | C8 | C7 | N3 | 175.5° | 34.4° |
| C9 | C8 | C7 | C6 | 37.0° | 179.6° |
| C9 | C8 | H6 | H7 | 117.5° | 120.0° |
| C8 | C9 | H10 | H11 | 119.1° | 120.0° |
| C8 | C7 | N3 | C6 | 146.3° | 145.3° |
| C8 | C7 | C6 | C5 | 137.7° | 179.6° |
| C8 | C7 | N3 | H1 | 142.2° | 149.7° |
| C8 | C7 | C6 | H4 | 16.8° | 59.6° |
| C8 | C7 | C6 | H5 | 101.5° | 60.4° |
| C7 | C8 | H6 | H7 | 117.5° | 120.0° |
| C8 | C7 | N4 | H9 | 8.5° | 4.4° |
| C7 | C8 | C9 | H10 | 104.0° | 60.0° |
| C7 | C8 | C9 | H11 | 15.3° | 60.0° |
| N3 | C7 | C6 | C5 | 9.7° | 34.4° |
| N3 | C7 | C6 | H4 | 130.6° | 154.4° |
| N3 | C7 | C6 | H5 | 111.1° | 85.6° |
| N3 | C7 | C8 | H6 | 54.7° | 154.4° |
| N3 | C7 | C8 | H7 | 63.7° | 85.5° |
| C7 | C6 | C5 | H4 | 120.8° | 120.0° |
| C7 | C6 | C5 | H5 | 120.8° | 120.0° |
| C7 | C6 | C5 | C4 | 82.1° | 180.0° |
| C6 | C7 | N3 | H1 | 4.2° | 4.4° |
| C7 | C6 | C5 | H2 | 157.7° | 60.1° |
| C7 | C6 | C5 | H3 | 38.1° | 60.0° |
| C7 | C6 | H4 | H5 | 117.5° | 120.0° |
| C6 | C7 | C8 | H6 | 157.8° | 59.6° |
| C6 | C7 | C8 | H7 | 83.8° | 60.4° |
| C6 | C7 | N4 | H9 | 146.2° | 149.8° |
| C6 | C5 | C4 | H2 | 120.2° | 120.0° |
| C6 | C5 | C4 | H3 | 120.2° | 120.0° |
| C6 | C5 | C4 | O | 6.5° | 0.0° |
| C6 | C5 | C4 | N2 | 173.9° | 180.0° |
| C6 | C5 | H2 | H3 | 119.5° | 120.1° |
| C5 | C6 | H4 | H5 | 117.5° | 120.0° |
| C5 | C4 | O | N2 | 179.5° | 180.0° |
| C5 | C4 | N2 | C3 | 175.9° | 175.0° |
| C4 | C5 | H2 | H3 | 119.5° | 120.0° |
| C4 | C5 | C6 | H4 | 38.7° | 60.0° |
| C4 | C5 | C6 | H5 | 157.1° | 60.0° |
| C5 | C4 | N2 | H13 | 4.1° | 5.0° |
| O | C4 | N2 | C3 | 3.6° | 5.1° |
| O | C4 | C5 | H2 | 113.6° | 120.0° |
| O | C4 | C5 | H3 | 126.7° | 120.0° |
| O | C4 | N2 | H13 | 176.4° | 175.0° |
| C4 | N2 | C3 | H13 | 180.0° | 179.9° |
| C4 | N2 | C3 | C12 | 7.7° | 122.5° |
| C4 | N2 | C3 | C2 | 172.8° | 57.5° |
| N2 | C4 | C5 | H2 | 65.9° | 60.0° |
| N2 | C4 | C5 | H3 | 53.8° | 60.0° |
| N2 | C3 | C12 | C2 | 179.4° | 180.0° |
| N2 | C3 | C12 | C13 | 179.5° | 180.0° |
| N2 | C3 | C2 | N1 | 0.0° | 0.0° |
| N2 | C3 | C2 | N5 | 179.4° | 180.0° |
| N2 | C3 | C12 | H14 | 0.5° | 0.0° |
| C3 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C3 | C2 | N1 | 179.4° | 180.0° |
| C12 | C3 | C2 | N5 | 0.1° | 0.0° |
| C3 | C12 | C13 | C14 | 0.0° | 0.1° |
| C3 | C12 | C13 | H8 | 180.0° | 180.0° |
| C12 | C3 | N2 | H13 | 172.3° | 57.6° |
| C2 | C3 | C12 | C13 | 0.1° | 0.0° |
| C3 | C2 | N1 | N5 | 179.4° | 180.0° |
| C3 | C2 | N1 | N | 179.2° | 180.0° |
| C3 | C2 | N5 | C14 | 0.5° | 0.0° |
| C3 | C2 | N5 | C1 | 179.1° | 180.0° |
| C2 | C3 | N2 | H13 | 7.1° | 122.4° |
| C2 | C3 | C12 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C12 | C13 | C14 | N5 | 0.3° | 0.1° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| N1 | C2 | N5 | C14 | 180.0° | 180.0° |
| N1 | C2 | N5 | C1 | 0.4° | 0.0° |
| C2 | N1 | N | C1 | 0.0° | 0.0° |
| N5 | C2 | N1 | N | 0.2° | 0.0° |
| C2 | N5 | C14 | C13 | 0.6° | 0.1° |
| C2 | N5 | C14 | C1 | 179.5° | 179.9° |
| C2 | N5 | C1 | N | 0.4° | 0.0° |
| C2 | N5 | C1 | C | 178.2° | 180.0° |
| C2 | N5 | C14 | H15 | 179.4° | 180.0° |
| N1 | N | C1 | N5 | 0.2° | 0.0° |
| N1 | N | C1 | C | 178.3° | 180.0° |
| C13 | C14 | N5 | H15 | 180.0° | 179.9° |
| C13 | C14 | N5 | C1 | 178.9° | 180.0° |
| C14 | C13 | C12 | H14 | 180.0° | 180.0° |
| C14 | N5 | C1 | N | 179.9° | 180.0° |
| C14 | N5 | C1 | C | 1.3° | 0.1° |
| N5 | C14 | C13 | H8 | 179.7° | 180.0° |
| N5 | C1 | N | C | 178.5° | 180.0° |
| C1 | N5 | C14 | H15 | 1.1° | 0.1° |
| N5 | C1 | C | H16 | 178.3° | 90.0° |
| N5 | C1 | C | H17 | 58.3° | 150.0° |
| N5 | C1 | C | H18 | 61.6° | 30.0° |
| N | C1 | C | H16 | 0.0° | 90.0° |
| N | C1 | C | H17 | 120.0° | 30.0° |
| N | C1 | C | H18 | 120.0° | 150.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.1° |
| H1 | N3 | N4 | H9 | 138.1° | 154.2° |
| H2 | C5 | C6 | H4 | 81.5° | 180.0° |
| H2 | C5 | C6 | H5 | 36.9° | 60.0° |
| H3 | C5 | C6 | H4 | 158.9° | 60.0° |
| H3 | C5 | C6 | H5 | 82.8° | 180.0° |
| H6 | C8 | C9 | H10 | 135.1° | 180.0° |
| H6 | C8 | C9 | H11 | 105.5° | 60.0° |
| H7 | C8 | C9 | H10 | 16.7° | 60.0° |
| H7 | C8 | C9 | H11 | 136.1° | 180.0° |
| H8 | C13 | C12 | H14 | 0.0° | 0.1° |
| H8 | C13 | C14 | H15 | 0.3° | 0.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
