RXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.50Å | |
| N | C1 | sing | 1.47Å | 1.51Å | |
| N | C4 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.43Å | |
| N1 | C5 | sing | 1.39Å | 1.49Å | |
| C5 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | N2 | trip | 1.14Å | 1.16Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 110.8° | 111.0° |
| C | N | C4 | 111.3° | 111.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.4° | 109.5° |
| C1 | N | C4 | 115.5° | 110.9° |
| N | C1 | C2 | 113.8° | 109.4° |
| N | C1 | H10 | 108.4° | 109.5° |
| N | C1 | H11 | 108.4° | 109.5° |
| N | C4 | C3 | 112.8° | 109.4° |
| N | C4 | H1 | 108.7° | 109.5° |
| N | C4 | H2 | 108.6° | 109.5° |
| C1 | C2 | N1 | 107.3° | 109.3° |
| C2 | C1 | H10 | 108.4° | 109.5° |
| C2 | C1 | H11 | 108.4° | 109.5° |
| C1 | C2 | H13 | 110.0° | 109.5° |
| C1 | C2 | H14 | 110.0° | 109.5° |
| C4 | C3 | N1 | 109.7° | 109.4° |
| C3 | C4 | H1 | 108.6° | 109.5° |
| C3 | C4 | H2 | 108.6° | 109.4° |
| C4 | C3 | H15 | 109.4° | 109.5° |
| C4 | C3 | H16 | 109.4° | 109.4° |
| C2 | N1 | C3 | 120.7° | 110.9° |
| C2 | N1 | C5 | 111.7° | 111.0° |
| N1 | C2 | H13 | 110.0° | 109.5° |
| N1 | C2 | H14 | 110.0° | 109.5° |
| C3 | N1 | C5 | 118.8° | 111.0° |
| N1 | C3 | H15 | 109.4° | 109.5° |
| N1 | C3 | H16 | 109.4° | 109.5° |
| N1 | C5 | C11 | 122.7° | 119.9° |
| N1 | C5 | C6 | 119.6° | 119.9° |
| C11 | C5 | C6 | 117.6° | 120.2° |
| C5 | C11 | C10 | 124.2° | 120.1° |
| C5 | C11 | H12 | 117.9° | 119.9° |
| C5 | C6 | C7 | 118.6° | 120.0° |
| C5 | C6 | H3 | 120.7° | 120.0° |
| C11 | C10 | C8 | 119.7° | 119.9° |
| C11 | C10 | H5 | 120.2° | 120.0° |
| C10 | C11 | H12 | 117.9° | 120.0° |
| C6 | C7 | C8 | 121.5° | 119.9° |
| C7 | C6 | H3 | 120.7° | 120.0° |
| C6 | C7 | H4 | 119.3° | 120.0° |
| C10 | C8 | C7 | 118.3° | 119.9° |
| C10 | C8 | C9 | 119.4° | 120.1° |
| C8 | C10 | H5 | 120.1° | 120.1° |
| C7 | C8 | C9 | 122.3° | 120.1° |
| C8 | C7 | H4 | 119.3° | 120.1° |
| C8 | C9 | N2 | 177.4° | 179.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C4 | 127.7° | 123.9° |
| C | N | C1 | C2 | 176.7° | 176.8° |
| C | N | C4 | C3 | 175.7° | 176.9° |
| C | N | C4 | H1 | 63.8° | 56.8° |
| C | N | C4 | H2 | 55.3° | 63.2° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.1° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C | N | C1 | H10 | 56.0° | 63.2° |
| C | N | C1 | H11 | 62.7° | 56.8° |
| N | C1 | C2 | H10 | 120.6° | 120.0° |
| N | C1 | C2 | H11 | 120.7° | 119.9° |
| C1 | N | C4 | C3 | 48.3° | 59.3° |
| N | C1 | C2 | N1 | 45.8° | 58.4° |
| C1 | N | C4 | H1 | 168.8° | 179.3° |
| C1 | N | C4 | H2 | 72.2° | 60.6° |
| C1 | N | C | H7 | 180.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 180.0° |
| C1 | N | C | H9 | 60.0° | 60.0° |
| N | C1 | H10 | H11 | 118.0° | 120.1° |
| N | C1 | C2 | H13 | 165.5° | 61.5° |
| N | C1 | C2 | H14 | 73.9° | 178.4° |
| C4 | N | C1 | C2 | 49.0° | 59.3° |
| N | C4 | C3 | H1 | 120.5° | 120.0° |
| N | C4 | C3 | H2 | 120.5° | 120.0° |
| N | C4 | C3 | N1 | 47.5° | 58.4° |
| N | C4 | H1 | H2 | 118.5° | 120.1° |
| C4 | N | C | H7 | 50.0° | 63.8° |
| C4 | N | C | H8 | 170.1° | 56.2° |
| C4 | N | C | H9 | 69.9° | 176.2° |
| C4 | N | C1 | H10 | 71.6° | 60.6° |
| C4 | N | C1 | H11 | 169.6° | 179.3° |
| N | C4 | C3 | H15 | 72.6° | 178.4° |
| N | C4 | C3 | H16 | 167.5° | 61.6° |
| C1 | C2 | N1 | H13 | 119.6° | 120.0° |
| C1 | C2 | N1 | H14 | 119.7° | 120.0° |
| C1 | C2 | N1 | C3 | 51.9° | 59.3° |
| C1 | C2 | N1 | C5 | 161.2° | 176.8° |
| C2 | C1 | H10 | H11 | 118.0° | 120.0° |
| C1 | C2 | H13 | H14 | 121.0° | 120.1° |
| C4 | C3 | N1 | C2 | 52.7° | 59.3° |
| C4 | C3 | N1 | H15 | 120.1° | 120.0° |
| C4 | C3 | N1 | H16 | 120.1° | 119.9° |
| C4 | C3 | N1 | C5 | 162.6° | 176.8° |
| C3 | C4 | H1 | H2 | 118.4° | 120.0° |
| C4 | C3 | H15 | H16 | 119.9° | 120.0° |
| C2 | N1 | C3 | C5 | 144.7° | 123.9° |
| C2 | N1 | C5 | C11 | 10.9° | 180.0° |
| C2 | N1 | C5 | C6 | 172.4° | 0.3° |
| N1 | C2 | C1 | H10 | 74.8° | 61.6° |
| N1 | C2 | C1 | H11 | 166.5° | 178.4° |
| N1 | C2 | H13 | H14 | 121.0° | 120.0° |
| C2 | N1 | C3 | H15 | 67.3° | 179.3° |
| C2 | N1 | C3 | H16 | 172.8° | 60.6° |
| C3 | N1 | C5 | C11 | 158.5° | 56.2° |
| C3 | N1 | C5 | C6 | 24.8° | 123.6° |
| N1 | C3 | C4 | H1 | 168.0° | 178.3° |
| N1 | C3 | C4 | H2 | 73.0° | 61.7° |
| C3 | N1 | C2 | H13 | 171.5° | 60.7° |
| C3 | N1 | C2 | H14 | 67.8° | 179.3° |
| N1 | C3 | H15 | H16 | 119.9° | 120.1° |
| N1 | C5 | C11 | C6 | 176.8° | 179.7° |
| N1 | C5 | C11 | C10 | 176.8° | 179.7° |
| N1 | C5 | C6 | C7 | 176.9° | 180.0° |
| N1 | C5 | C6 | H3 | 3.2° | 0.0° |
| N1 | C5 | C11 | H12 | 3.2° | 0.1° |
| C5 | N1 | C2 | H13 | 41.5° | 63.2° |
| C5 | N1 | C2 | H14 | 79.2° | 56.8° |
| C5 | N1 | C3 | H15 | 77.4° | 56.8° |
| C5 | N1 | C3 | H16 | 42.5° | 63.3° |
| C5 | C11 | C10 | H12 | 180.0° | 179.8° |
| C11 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C11 | C10 | C8 | 2.1° | 0.6° |
| C11 | C5 | C6 | H3 | 179.9° | 179.8° |
| C5 | C11 | C10 | H5 | 177.9° | 179.8° |
| C6 | C5 | C11 | C10 | 0.1° | 0.5° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.3° | 0.0° |
| C5 | C6 | C7 | H4 | 177.7° | 180.0° |
| C6 | C5 | C11 | H12 | 179.9° | 179.7° |
| C11 | C10 | C8 | H5 | 180.0° | 179.7° |
| C11 | C10 | C8 | C7 | 4.3° | 0.3° |
| C11 | C10 | C8 | C9 | 173.0° | 179.8° |
| C6 | C7 | C8 | C10 | 4.5° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 172.7° | 180.0° |
| C10 | C8 | C7 | C9 | 177.2° | 179.9° |
| C10 | C8 | C9 | N2 | 138.3° | 20.1° |
| C10 | C8 | C7 | H4 | 175.6° | 179.9° |
| C8 | C10 | C11 | H12 | 177.9° | 179.7° |
| C7 | C8 | C9 | N2 | 38.8° | 159.8° |
| C8 | C7 | C6 | H3 | 177.6° | 180.0° |
| C7 | C8 | C10 | H5 | 175.7° | 180.0° |
| C9 | C8 | C7 | H4 | 7.3° | 0.0° |
| C9 | C8 | C10 | H5 | 7.0° | 0.1° |
| H1 | C4 | C3 | H15 | 47.9° | 61.6° |
| H1 | C4 | C3 | H16 | 71.9° | 58.4° |
| H2 | C4 | C3 | H15 | 166.9° | 58.4° |
| H2 | C4 | C3 | H16 | 47.0° | 178.4° |
| H3 | C6 | C7 | H4 | 2.3° | 0.0° |
| H5 | C10 | C11 | H12 | 2.1° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H10 | C1 | C2 | H13 | 44.9° | 178.4° |
| H10 | C1 | C2 | H14 | 165.5° | 58.4° |
| H11 | C1 | C2 | H13 | 73.9° | 58.4° |
| H11 | C1 | C2 | H14 | 46.8° | 61.7° |
