RJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.37Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.34Å | Aromatic |
| O1 | C14 | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 1.01Å | 1.00Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N2 | 111.1° | 109.4° |
| C1 | C2 | N1 | 113.6° | 109.3° |
| C2 | C1 | H1 | 109.0° | 109.4° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 108.4° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| C1 | N2 | C4 | 107.7° | 110.8° |
| N2 | C1 | H1 | 109.1° | 109.5° |
| N2 | C1 | H2 | 109.1° | 109.5° |
| C1 | N2 | H5 | 109.9° | 111.0° |
| C2 | N1 | C5 | 120.0° | 111.0° |
| C2 | N1 | C3 | 117.1° | 110.9° |
| N1 | C2 | H3 | 108.4° | 109.5° |
| N1 | C2 | H4 | 108.4° | 109.5° |
| N2 | C4 | C3 | 111.7° | 109.4° |
| C4 | N2 | H5 | 109.9° | 110.9° |
| N2 | C4 | H9 | 108.9° | 109.5° |
| N2 | C4 | H10 | 108.9° | 109.5° |
| C9 | N3 | C5 | 118.6° | 121.9° |
| N3 | C9 | C8 | 122.4° | 121.0° |
| N3 | C9 | H13 | 118.8° | 119.5° |
| N3 | C5 | N1 | 116.7° | 119.7° |
| N3 | C5 | C6 | 121.5° | 120.7° |
| C5 | N1 | C3 | 121.8° | 111.0° |
| N1 | C5 | C6 | 121.6° | 119.7° |
| N1 | C3 | C4 | 115.2° | 109.3° |
| N1 | C3 | H7 | 108.0° | 109.5° |
| N1 | C3 | H8 | 108.0° | 109.5° |
| C4 | C3 | H7 | 108.0° | 109.5° |
| C4 | C3 | H8 | 108.0° | 109.5° |
| C3 | C4 | H9 | 108.9° | 109.5° |
| C3 | C4 | H10 | 108.9° | 109.5° |
| C9 | C8 | C7 | 119.9° | 119.2° |
| C9 | C8 | H12 | 120.0° | 120.4° |
| C8 | C9 | H13 | 118.8° | 119.5° |
| C5 | C6 | C7 | 119.9° | 119.0° |
| C5 | C6 | H11 | 120.1° | 120.5° |
| C8 | C7 | C6 | 117.7° | 118.3° |
| C8 | C7 | C10 | 122.0° | 120.9° |
| C7 | C8 | H12 | 120.0° | 120.4° |
| C6 | C7 | C10 | 120.4° | 120.9° |
| C7 | C6 | H11 | 120.1° | 120.6° |
| C7 | C10 | C17 | 120.2° | 120.0° |
| C7 | C10 | C11 | 120.8° | 120.0° |
| C17 | C10 | C11 | 118.9° | 120.0° |
| C10 | C17 | C16 | 119.2° | 119.5° |
| C10 | C17 | H18 | 120.4° | 120.2° |
| C10 | C11 | C12 | 123.1° | 120.5° |
| C10 | C11 | H14 | 118.5° | 119.7° |
| C17 | C16 | C13 | 119.3° | 120.3° |
| C17 | C16 | C15 | 134.8° | 134.2° |
| C16 | C17 | H18 | 120.4° | 120.3° |
| C11 | C12 | C13 | 115.4° | 120.2° |
| C12 | C11 | H14 | 118.5° | 119.8° |
| C11 | C12 | H15 | 122.3° | 119.9° |
| C13 | C16 | C15 | 105.9° | 105.5° |
| C16 | C13 | C12 | 123.9° | 119.5° |
| C16 | C13 | O1 | 109.8° | 107.2° |
| C16 | C15 | C14 | 106.1° | 106.2° |
| C16 | C15 | H17 | 127.0° | 126.9° |
| C12 | C13 | O1 | 126.2° | 133.3° |
| C13 | C12 | H15 | 122.3° | 119.9° |
| C13 | O1 | C14 | 106.1° | 111.0° |
| C15 | C14 | O1 | 112.0° | 110.2° |
| C15 | C14 | H16 | 124.0° | 124.9° |
| C14 | C15 | H17 | 126.9° | 126.9° |
| O1 | C14 | H16 | 124.0° | 124.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N2 | H1 | 120.2° | 119.9° |
| C2 | C1 | N2 | H2 | 120.3° | 120.0° |
| C1 | C2 | N1 | H3 | 120.6° | 119.9° |
| C1 | C2 | N1 | H4 | 120.6° | 119.9° |
| C2 | C1 | N2 | C4 | 65.4° | 59.3° |
| C1 | C2 | N1 | C5 | 157.5° | 176.8° |
| C1 | C2 | N1 | C3 | 34.2° | 59.3° |
| C2 | C1 | H1 | H2 | 119.2° | 120.1° |
| C1 | C2 | H3 | H4 | 118.1° | 120.1° |
| C2 | C1 | N2 | H5 | 54.3° | 64.5° |
| N2 | C1 | C2 | N1 | 52.2° | 58.4° |
| C1 | N2 | C4 | H5 | 119.7° | 123.8° |
| C1 | N2 | C4 | C3 | 61.0° | 59.3° |
| N2 | C1 | H1 | H2 | 119.3° | 120.1° |
| N2 | C1 | C2 | H3 | 172.8° | 178.4° |
| N2 | C1 | C2 | H4 | 68.5° | 61.5° |
| C1 | N2 | C4 | H9 | 178.7° | 179.3° |
| C1 | N2 | C4 | H10 | 59.4° | 60.7° |
| C2 | N1 | C5 | N3 | 24.1° | 123.8° |
| C2 | N1 | C5 | C3 | 167.8° | 123.8° |
| C2 | N1 | C3 | C4 | 30.5° | 59.3° |
| C2 | N1 | C5 | C6 | 161.7° | 56.2° |
| N1 | C2 | C1 | H1 | 172.4° | 178.4° |
| N1 | C2 | C1 | H2 | 68.1° | 61.6° |
| N1 | C2 | H3 | H4 | 118.1° | 120.1° |
| C2 | N1 | C3 | H7 | 151.4° | 179.3° |
| C2 | N1 | C3 | H8 | 90.3° | 60.6° |
| N2 | C4 | C3 | N1 | 43.9° | 58.4° |
| N2 | C4 | C3 | H9 | 120.3° | 120.0° |
| N2 | C4 | C3 | H10 | 120.3° | 120.0° |
| C4 | N2 | C1 | H1 | 174.3° | 179.2° |
| C4 | N2 | C1 | H2 | 54.8° | 60.7° |
| N2 | C4 | C3 | H7 | 164.7° | 178.4° |
| N2 | C4 | C3 | H8 | 76.9° | 61.5° |
| N2 | C4 | H9 | H10 | 119.0° | 120.0° |
| C9 | N3 | C5 | N1 | 176.9° | 180.0° |
| N3 | C9 | C8 | H13 | 180.0° | 180.0° |
| C9 | N3 | C5 | C6 | 2.8° | 0.0° |
| N3 | C9 | C8 | C7 | 1.6° | 0.0° |
| N3 | C9 | C8 | H12 | 178.4° | 180.0° |
| N3 | C5 | N1 | C6 | 174.1° | 179.9° |
| N3 | C5 | N1 | C3 | 143.6° | 0.0° |
| C5 | N3 | C9 | C8 | 0.1° | 0.0° |
| N3 | C5 | C6 | C7 | 4.1° | 0.1° |
| N3 | C5 | C6 | H11 | 175.9° | 179.9° |
| C5 | N3 | C9 | H13 | 179.9° | 180.0° |
| C5 | N1 | C3 | C4 | 161.3° | 176.8° |
| N1 | C5 | C6 | C7 | 178.0° | 180.0° |
| C5 | N1 | C2 | H3 | 36.9° | 56.9° |
| C5 | N1 | C2 | H4 | 81.9° | 63.3° |
| C5 | N1 | C3 | H7 | 40.5° | 56.8° |
| C5 | N1 | C3 | H8 | 77.8° | 63.2° |
| N1 | C5 | C6 | H11 | 2.0° | 0.1° |
| N1 | C3 | C4 | H7 | 120.8° | 120.0° |
| N1 | C3 | C4 | H8 | 120.8° | 119.9° |
| C3 | N1 | C5 | C6 | 30.5° | 180.0° |
| C3 | N1 | C2 | H3 | 154.8° | 179.2° |
| C3 | N1 | C2 | H4 | 86.5° | 60.6° |
| N1 | C3 | H7 | H8 | 117.4° | 120.0° |
| N1 | C3 | C4 | H9 | 164.3° | 178.3° |
| N1 | C3 | C4 | H10 | 76.4° | 61.6° |
| C3 | C4 | N2 | H5 | 58.8° | 64.5° |
| C4 | C3 | H7 | H8 | 117.4° | 120.1° |
| C3 | C4 | H9 | H10 | 119.0° | 120.0° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | C10 | 178.3° | 180.0° |
| C5 | C6 | C7 | C8 | 2.5° | 0.1° |
| C5 | C6 | C7 | H11 | 180.0° | 179.8° |
| C5 | C6 | C7 | C10 | 175.6° | 180.0° |
| C8 | C7 | C6 | C10 | 178.1° | 179.9° |
| C8 | C7 | C10 | C17 | 162.5° | 0.0° |
| C8 | C7 | C10 | C11 | 14.4° | 180.0° |
| C8 | C7 | C6 | H11 | 177.5° | 179.9° |
| C7 | C8 | C9 | H13 | 178.4° | 180.0° |
| C6 | C7 | C10 | C17 | 15.5° | 180.0° |
| C6 | C7 | C10 | C11 | 167.6° | 0.1° |
| C6 | C7 | C8 | H12 | 179.8° | 179.9° |
| C7 | C10 | C17 | C11 | 177.0° | 180.0° |
| C7 | C10 | C17 | C16 | 179.4° | 179.9° |
| C7 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C7 | C6 | H11 | 4.4° | 0.1° |
| C10 | C7 | C8 | H12 | 1.7° | 0.0° |
| C7 | C10 | C11 | H14 | 0.7° | 0.1° |
| C7 | C10 | C17 | H18 | 0.6° | 0.0° |
| C10 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C10 | C11 | C12 | 2.4° | 0.0° |
| C10 | C17 | C16 | C13 | 2.0° | 0.1° |
| C10 | C17 | C16 | C15 | 179.5° | 180.0° |
| C17 | C10 | C11 | H14 | 177.7° | 179.9° |
| C11 | C10 | C17 | C16 | 3.7° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H15 | 179.3° | 180.0° |
| C11 | C10 | C17 | H18 | 176.3° | 180.0° |
| C17 | C16 | C13 | C15 | 178.9° | 179.9° |
| C17 | C16 | C13 | C12 | 1.2° | 0.1° |
| C17 | C16 | C13 | O1 | 177.0° | 179.9° |
| C17 | C16 | C15 | C14 | 177.8° | 179.9° |
| C17 | C16 | C15 | H17 | 2.2° | 0.1° |
| C11 | C12 | C13 | C16 | 2.5° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | O1 | 177.6° | 180.0° |
| C16 | C13 | C12 | O1 | 175.0° | 180.0° |
| C13 | C16 | C15 | C14 | 0.9° | 0.0° |
| C16 | C13 | O1 | C14 | 2.2° | 0.0° |
| C16 | C13 | C12 | H15 | 177.5° | 180.0° |
| C13 | C16 | C15 | H17 | 179.1° | 180.0° |
| C13 | C16 | C17 | H18 | 178.0° | 180.0° |
| C15 | C16 | C13 | C12 | 177.7° | 180.0° |
| C15 | C16 | C13 | O1 | 1.9° | 0.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | O1 | 0.5° | 0.1° |
| C16 | C15 | C14 | H16 | 179.5° | 179.9° |
| C15 | C16 | C17 | H18 | 0.5° | 0.1° |
| C12 | C13 | O1 | C14 | 177.9° | 180.0° |
| C13 | C12 | C11 | H14 | 179.3° | 179.9° |
| C13 | O1 | C14 | C15 | 1.7° | 0.1° |
| O1 | C13 | C12 | H15 | 2.5° | 0.0° |
| C13 | O1 | C14 | H16 | 178.3° | 179.9° |
| C15 | C14 | O1 | H16 | 180.0° | 180.0° |
| O1 | C14 | C15 | H17 | 179.5° | 180.0° |
| H1 | C1 | C2 | H3 | 66.9° | 61.7° |
| H1 | C1 | C2 | H4 | 51.8° | 58.4° |
| H1 | C1 | N2 | H5 | 65.9° | 55.4° |
| H2 | C1 | C2 | H3 | 52.5° | 58.4° |
| H2 | C1 | C2 | H4 | 171.2° | 178.5° |
| H2 | C1 | N2 | H5 | 174.6° | 175.5° |
| H5 | N2 | C4 | H9 | 61.6° | 55.4° |
| H5 | N2 | C4 | H10 | 179.1° | 175.5° |
| H7 | C3 | C4 | H9 | 74.9° | 61.7° |
| H7 | C3 | C4 | H10 | 44.4° | 58.4° |
| H8 | C3 | C4 | H9 | 43.4° | 58.4° |
| H8 | C3 | C4 | H10 | 162.7° | 178.4° |
| H12 | C8 | C9 | H13 | 1.6° | 0.0° |
| H14 | C11 | C12 | H15 | 0.7° | 0.0° |
| H16 | C14 | C15 | H17 | 0.5° | 0.0° |
