NXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C7 | sing | 1.38Å | 1.35Å | |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | 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 | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 110.8° | 109.3° |
| C3 | C2 | C6 | 110.0° | 109.1° |
| C3 | C2 | C1 | 111.1° | 109.5° |
| C3 | C2 | H11 | 107.9° | 109.5° |
| C2 | C3 | H12 | 109.1° | 109.5° |
| C2 | C3 | H13 | 109.1° | 109.5° |
| C3 | C4 | N1 | 111.2° | 109.6° |
| C3 | C4 | H1 | 109.0° | 109.5° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C4 | C3 | H12 | 109.1° | 109.5° |
| C4 | C3 | H13 | 109.1° | 109.5° |
| C6 | C2 | C1 | 111.7° | 109.5° |
| C2 | C6 | C5 | 112.7° | 109.3° |
| C2 | C6 | H5 | 108.7° | 109.5° |
| C2 | C6 | H6 | 108.7° | 109.6° |
| C6 | C2 | H11 | 107.9° | 109.5° |
| C2 | C1 | O1 | 112.8° | 109.4° |
| C2 | C1 | H9 | 108.6° | 109.5° |
| C2 | C1 | H10 | 108.6° | 109.5° |
| C1 | C2 | H11 | 108.1° | 109.5° |
| C4 | N1 | C5 | 115.2° | 111.2° |
| C4 | N1 | C7 | 121.6° | 111.0° |
| N1 | C4 | H1 | 109.0° | 109.4° |
| N1 | C4 | H2 | 109.0° | 109.5° |
| C6 | C5 | N1 | 111.8° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.4° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.7° | 109.5° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | N1 | C7 | 123.2° | 111.0° |
| N1 | C5 | H3 | 108.9° | 109.4° |
| N1 | C5 | H4 | 108.9° | 109.5° |
| O1 | C1 | H9 | 108.7° | 109.5° |
| O1 | C1 | H10 | 108.6° | 109.5° |
| C1 | O1 | H15 | 109.5° | 114.0° |
| N1 | C7 | N3 | 116.4° | 119.2° |
| N1 | C7 | N2 | 117.8° | 119.3° |
| N3 | C7 | N2 | 125.8° | 121.6° |
| C7 | N3 | C10 | 115.7° | 120.7° |
| C7 | N2 | C8 | 115.6° | 120.7° |
| N3 | C10 | C9 | 123.3° | 119.2° |
| N3 | C10 | H8 | 118.4° | 120.4° |
| N2 | C8 | C9 | 123.2° | 119.2° |
| N2 | C8 | H7 | 118.4° | 120.4° |
| C10 | C9 | C8 | 116.3° | 118.5° |
| C9 | C10 | H8 | 118.3° | 120.4° |
| C10 | C9 | H14 | 121.9° | 120.7° |
| C9 | C8 | H7 | 118.4° | 120.4° |
| C8 | C9 | H14 | 121.8° | 120.7° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H12 | 120.2° | 119.9° |
| C2 | C3 | C4 | H13 | 120.2° | 120.0° |
| C3 | C2 | C6 | C1 | 123.8° | 119.9° |
| C3 | C2 | C6 | H11 | 117.5° | 119.9° |
| C3 | C2 | C1 | H11 | 118.2° | 120.2° |
| C2 | C3 | C4 | N1 | 57.1° | 59.2° |
| C3 | C2 | C6 | C5 | 1.1° | 57.6° |
| C3 | C2 | C1 | O1 | 170.9° | 65.3° |
| C2 | C3 | C4 | H1 | 177.4° | 179.2° |
| C2 | C3 | C4 | H2 | 63.1° | 60.9° |
| C3 | C2 | C6 | H5 | 121.6° | 177.6° |
| C3 | C2 | C6 | H6 | 119.4° | 62.3° |
| C3 | C2 | C1 | H9 | 68.6° | 174.7° |
| C3 | C2 | C1 | H10 | 50.4° | 54.7° |
| C2 | C3 | H12 | H13 | 119.4° | 120.1° |
| C4 | C3 | C2 | C6 | 54.5° | 57.6° |
| C4 | C3 | C2 | C1 | 69.8° | 177.5° |
| C3 | C4 | N1 | H1 | 120.2° | 120.1° |
| C3 | C4 | N1 | H2 | 120.3° | 120.1° |
| C3 | C4 | N1 | C5 | 3.7° | 61.7° |
| C3 | C4 | N1 | C7 | 175.3° | 174.2° |
| C3 | C4 | H1 | H2 | 119.2° | 120.0° |
| C4 | C3 | C2 | H11 | 171.9° | 62.3° |
| C4 | C3 | H12 | H13 | 119.4° | 120.1° |
| C6 | C2 | C1 | H11 | 118.6° | 120.2° |
| C2 | C6 | C5 | H5 | 120.5° | 119.9° |
| C2 | C6 | C5 | H6 | 120.5° | 120.0° |
| C2 | C6 | C5 | N1 | 50.8° | 59.2° |
| C6 | C2 | C1 | O1 | 65.9° | 175.0° |
| C2 | C6 | C5 | H3 | 171.1° | 60.8° |
| C2 | C6 | C5 | H4 | 69.6° | 179.2° |
| C2 | C6 | H5 | H6 | 118.5° | 120.2° |
| C6 | C2 | C1 | H9 | 54.6° | 55.1° |
| C6 | C2 | C1 | H10 | 173.6° | 65.0° |
| C6 | C2 | C3 | H12 | 65.7° | 62.3° |
| C6 | C2 | C3 | H13 | 174.7° | 177.6° |
| C1 | C2 | C6 | C5 | 122.7° | 177.5° |
| C2 | C1 | O1 | H9 | 120.5° | 120.0° |
| C2 | C1 | O1 | H10 | 120.5° | 120.0° |
| C1 | C2 | C6 | H5 | 2.2° | 62.5° |
| C1 | C2 | C6 | H6 | 116.8° | 57.6° |
| C2 | C1 | H9 | H10 | 118.5° | 120.0° |
| C1 | C2 | C3 | H12 | 170.1° | 57.6° |
| C1 | C2 | C3 | H13 | 50.5° | 62.5° |
| C2 | C1 | O1 | H15 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 50.1° | 61.7° |
| C4 | N1 | C5 | C7 | 179.0° | 124.1° |
| C4 | N1 | C7 | N3 | 5.1° | 180.0° |
| C4 | N1 | C7 | N2 | 174.3° | 0.0° |
| N1 | C4 | H1 | H2 | 119.2° | 119.9° |
| C4 | N1 | C5 | H3 | 170.4° | 58.3° |
| C4 | N1 | C5 | H4 | 70.3° | 178.3° |
| N1 | C4 | C3 | H12 | 63.1° | 60.8° |
| N1 | C4 | C3 | H13 | 177.3° | 179.2° |
| C6 | C5 | N1 | H3 | 120.4° | 120.0° |
| C6 | C5 | N1 | H4 | 120.4° | 120.0° |
| C6 | C5 | N1 | C7 | 130.9° | 174.2° |
| C6 | C5 | H3 | H4 | 119.0° | 120.0° |
| C5 | C6 | H5 | H6 | 118.5° | 120.0° |
| C5 | C6 | C2 | H11 | 118.6° | 62.3° |
| C5 | N1 | C7 | N3 | 175.9° | 55.8° |
| C5 | N1 | C7 | N2 | 4.6° | 124.2° |
| C5 | N1 | C4 | H1 | 124.0° | 178.2° |
| C5 | N1 | C4 | H2 | 116.5° | 58.3° |
| N1 | C5 | H3 | H4 | 118.9° | 120.0° |
| N1 | C5 | C6 | H5 | 69.7° | 179.1° |
| N1 | C5 | C6 | H6 | 171.3° | 60.9° |
| O1 | C1 | H9 | H10 | 118.5° | 120.0° |
| O1 | C1 | C2 | H11 | 52.7° | 54.8° |
| N1 | C7 | N3 | N2 | 179.4° | 180.0° |
| N1 | C7 | N3 | C10 | 179.7° | 180.0° |
| N1 | C7 | N2 | C8 | 179.8° | 180.0° |
| C7 | N1 | C4 | H1 | 55.1° | 54.1° |
| C7 | N1 | C4 | H2 | 64.4° | 65.8° |
| C7 | N1 | C5 | H3 | 10.5° | 65.8° |
| C7 | N1 | C5 | H4 | 108.8° | 54.2° |
| N3 | C7 | N2 | C8 | 0.4° | 0.1° |
| C7 | N3 | C10 | C9 | 0.1° | 0.0° |
| C7 | N3 | C10 | H8 | 179.9° | 180.0° |
| N2 | C7 | N3 | C10 | 0.3° | 0.0° |
| C7 | N2 | C8 | C9 | 0.3° | 0.1° |
| C7 | N2 | C8 | H7 | 179.7° | 179.9° |
| N3 | C10 | C9 | H8 | 180.0° | 180.0° |
| N3 | C10 | C9 | C8 | 0.0° | 0.0° |
| N3 | C10 | C9 | H14 | 180.0° | 180.0° |
| N2 | C8 | C9 | C10 | 0.1° | 0.0° |
| N2 | C8 | C9 | H7 | 180.0° | 179.9° |
| N2 | C8 | C9 | H14 | 179.9° | 180.0° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 179.9° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| H1 | C4 | C3 | H12 | 57.1° | 59.3° |
| H1 | C4 | C3 | H13 | 62.4° | 60.8° |
| H2 | C4 | C3 | H12 | 176.7° | 179.2° |
| H2 | C4 | C3 | H13 | 57.1° | 59.1° |
| H3 | C5 | C6 | H5 | 50.6° | 59.2° |
| H3 | C5 | C6 | H6 | 68.4° | 179.2° |
| H4 | C5 | C6 | H5 | 169.9° | 60.8° |
| H4 | C5 | C6 | H6 | 50.9° | 59.2° |
| H5 | C6 | C2 | H11 | 120.9° | 57.6° |
| H6 | C6 | C2 | H11 | 1.9° | 177.7° |
| H7 | C8 | C9 | H14 | 0.1° | 0.1° |
| H8 | C10 | C9 | H14 | 0.0° | 0.0° |
| H9 | C1 | C2 | H11 | 173.2° | 65.1° |
| H9 | C1 | O1 | H15 | 59.5° | 60.0° |
| H10 | C1 | C2 | H11 | 67.8° | 174.8° |
| H10 | C1 | O1 | H15 | 59.5° | 60.0° |
| H11 | C2 | C3 | H12 | 51.7° | 177.8° |
| H11 | C2 | C3 | H13 | 67.9° | 57.7° |
