NXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C11 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| O | C1 | doub | 1.21Å | 1.24Å | |
| C1 | N | sing | 1.35Å | 1.43Å | |
| N | C7 | sing | 1.40Å | 1.44Å | |
| N | C | sing | 1.46Å | 1.49Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C5 | 112.6° | 115.6° |
| C6 | C4 | C3 | 118.2° | 117.5° |
| C6 | C4 | C2 | 120.3° | 117.5° |
| C4 | C6 | H4 | 109.5° | 109.4° |
| C4 | C6 | H5 | 109.5° | 109.5° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.3° | 117.5° |
| C5 | C4 | C2 | 118.1° | 117.5° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C3 | C4 | C2 | 60.0° | 60.0° |
| C4 | C3 | C2 | 60.4° | 60.0° |
| C4 | C3 | H14 | 120.0° | 117.5° |
| C4 | C3 | H15 | 119.9° | 117.6° |
| C4 | C2 | C3 | 59.6° | 60.0° |
| C4 | C2 | C1 | 119.4° | 117.5° |
| C4 | C2 | H13 | 115.6° | 117.5° |
| C3 | C2 | C1 | 119.5° | 117.5° |
| C3 | C2 | H13 | 115.8° | 117.5° |
| C2 | C3 | H14 | 119.9° | 117.5° |
| C2 | C3 | H15 | 119.9° | 117.5° |
| N1 | C11 | C7 | 121.8° | 120.6° |
| C11 | N1 | C10 | 118.4° | 121.8° |
| N1 | C11 | H12 | 119.1° | 119.7° |
| C11 | C7 | N | 121.2° | 120.5° |
| C11 | C7 | C8 | 118.2° | 119.0° |
| C7 | C11 | H12 | 119.1° | 119.7° |
| N1 | C10 | C9 | 123.5° | 120.9° |
| N1 | C10 | H8 | 118.3° | 119.6° |
| C2 | C1 | O | 122.6° | 120.0° |
| C2 | C1 | N | 118.1° | 120.0° |
| C1 | C2 | H13 | 115.6° | 115.6° |
| O | C1 | N | 119.3° | 120.0° |
| C1 | N | C7 | 123.2° | 120.0° |
| C1 | N | C | 122.4° | 120.0° |
| C7 | N | C | 114.4° | 120.0° |
| N | C7 | C8 | 120.6° | 120.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| C7 | C8 | C9 | 119.6° | 118.3° |
| C7 | C8 | H7 | 120.2° | 120.8° |
| C10 | C9 | C8 | 118.6° | 119.3° |
| C9 | C10 | H8 | 118.2° | 119.5° |
| C10 | C9 | H16 | 120.7° | 120.4° |
| C9 | C8 | H7 | 120.2° | 120.9° |
| C8 | C9 | H16 | 120.7° | 120.3° |
| H1 | C5 | H2 | 109.4° | 109.4° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C5 | C3 | 143.6° | 145.7° |
| C6 | C4 | C5 | C2 | 147.3° | 145.7° |
| C6 | C4 | C3 | C2 | 110.6° | 107.5° |
| C6 | C4 | C2 | C1 | 1.8° | 0.0° |
| C6 | C4 | C5 | H1 | 180.0° | 34.3° |
| C6 | C4 | C5 | H2 | 60.0° | 85.7° |
| C6 | C4 | C5 | H3 | 60.0° | 154.3° |
| C4 | C6 | H4 | H5 | 120.0° | 120.0° |
| C4 | C6 | H4 | H6 | 120.0° | 120.0° |
| C4 | C6 | H5 | H6 | 120.0° | 120.1° |
| C6 | C4 | C2 | H13 | 146.8° | 145.0° |
| C6 | C4 | C3 | H14 | 1.0° | 0.0° |
| C6 | C4 | C3 | H15 | 139.8° | 145.0° |
| C5 | C4 | C3 | C2 | 107.9° | 107.5° |
| C5 | C4 | C2 | C1 | 142.9° | 145.1° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C6 | H4 | 180.0° | 154.3° |
| C5 | C4 | C6 | H5 | 60.0° | 85.7° |
| C5 | C4 | C6 | H6 | 60.0° | 34.3° |
| C5 | C4 | C2 | H13 | 2.1° | 0.1° |
| C5 | C4 | C3 | H14 | 142.5° | 145.0° |
| C5 | C4 | C3 | H15 | 1.7° | 0.0° |
| C4 | C3 | C2 | H14 | 109.6° | 107.5° |
| C4 | C3 | C2 | H15 | 109.6° | 107.6° |
| C3 | C4 | C2 | C1 | 108.9° | 107.5° |
| C3 | C4 | C5 | H1 | 36.4° | 111.4° |
| C3 | C4 | C5 | H2 | 83.6° | 128.6° |
| C3 | C4 | C5 | H3 | 156.4° | 8.6° |
| C3 | C4 | C6 | H4 | 36.4° | 8.6° |
| C3 | C4 | C6 | H5 | 156.4° | 128.6° |
| C3 | C4 | C6 | H6 | 83.6° | 111.3° |
| C3 | C4 | C2 | H13 | 106.1° | 107.5° |
| C4 | C3 | H14 | H15 | 144.5° | 145.7° |
| C4 | C2 | C1 | H13 | 145.0° | 145.7° |
| C4 | C2 | C1 | O | 67.8° | 0.0° |
| C4 | C2 | C1 | N | 111.9° | 180.0° |
| C2 | C4 | C5 | H1 | 32.7° | 180.0° |
| C2 | C4 | C5 | H2 | 152.7° | 60.0° |
| C2 | C4 | C5 | H3 | 87.3° | 60.0° |
| C2 | C4 | C6 | H4 | 33.5° | 60.0° |
| C2 | C4 | C6 | H5 | 86.5° | 60.0° |
| C2 | C4 | C6 | H6 | 153.5° | 180.0° |
| C3 | C2 | C1 | H13 | 145.4° | 145.7° |
| C3 | C2 | C1 | O | 1.8° | 68.6° |
| C3 | C2 | C1 | N | 178.6° | 111.4° |
| C2 | C3 | H14 | H15 | 144.5° | 145.6° |
| N1 | C11 | C7 | H12 | 180.0° | 180.0° |
| N1 | C11 | C7 | N | 176.3° | 180.0° |
| N1 | C11 | C7 | C8 | 0.8° | 0.0° |
| C11 | N1 | C10 | C9 | 0.2° | 0.0° |
| C11 | N1 | C10 | H8 | 179.7° | 180.0° |
| C7 | C11 | N1 | C10 | 0.3° | 0.0° |
| C11 | C7 | N | C1 | 59.2° | 114.0° |
| C11 | C7 | N | C8 | 177.0° | 180.0° |
| C11 | C7 | N | C | 120.7° | 66.0° |
| C11 | C7 | C8 | C9 | 0.6° | 0.0° |
| C11 | C7 | C8 | H7 | 179.4° | 180.0° |
| N1 | C10 | C9 | H8 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | N1 | C11 | H12 | 179.7° | 180.0° |
| N1 | C10 | C9 | H16 | 179.7° | 180.0° |
| C2 | C1 | O | N | 179.7° | 180.0° |
| C2 | C1 | N | C7 | 0.9° | 174.6° |
| C2 | C1 | N | C | 179.2° | 5.3° |
| C1 | C2 | C3 | H14 | 0.9° | 0.0° |
| C1 | C2 | C3 | H15 | 141.7° | 145.0° |
| O | C1 | N | C7 | 178.8° | 5.4° |
| O | C1 | N | C | 1.1° | 174.7° |
| O | C1 | C2 | H13 | 147.2° | 145.7° |
| C1 | N | C7 | C | 179.9° | 180.0° |
| C1 | N | C7 | C8 | 123.8° | 66.0° |
| C1 | N | C | H9 | 180.0° | 90.0° |
| C1 | N | C | H10 | 60.0° | 30.0° |
| C1 | N | C | H11 | 60.0° | 150.1° |
| N | C1 | C2 | H13 | 33.1° | 34.3° |
| N | C7 | C8 | C9 | 176.4° | 180.0° |
| N | C7 | C8 | H7 | 3.6° | 0.0° |
| C7 | N | C | H9 | 0.0° | 90.0° |
| C7 | N | C | H10 | 119.9° | 150.0° |
| C7 | N | C | H11 | 120.1° | 30.0° |
| N | C7 | C11 | H12 | 3.7° | 0.0° |
| C | N | C7 | C8 | 56.3° | 114.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C11 | H12 | 179.2° | 180.0° |
| C7 | C8 | C9 | H16 | 179.9° | 180.0° |
| C10 | C9 | C8 | H16 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 179.6° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | H5 | H6 | 119.9° | 120.0° |
| H7 | C8 | C9 | H16 | 0.1° | 0.1° |
| H8 | C10 | C9 | H16 | 0.4° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H13 | C2 | C3 | H14 | 144.5° | 145.1° |
| H13 | C2 | C3 | H15 | 3.7° | 0.1° |
