LJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C2 | C9 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O2 | C9 | doub | 1.21Å | 1.23Å | |
| O1 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.37Å | |
| C7 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.46Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C9 | 110.2° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 106.0° | 109.5° |
| C8 | C7 | O1 | 116.6° | 126.8° |
| C8 | C7 | C4 | 134.7° | 126.8° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.4° | 109.5° |
| C9 | C2 | C3 | 114.8° | 109.5° |
| C2 | C9 | O2 | 117.9° | 120.0° |
| C2 | C9 | N2 | 121.0° | 120.0° |
| C9 | C2 | H13 | 106.0° | 109.5° |
| C2 | C3 | C4 | 116.2° | 109.5° |
| C3 | C2 | H13 | 105.9° | 109.4° |
| C2 | C3 | H14 | 107.8° | 109.4° |
| C2 | C3 | H15 | 107.8° | 109.5° |
| O2 | C9 | N2 | 121.1° | 120.0° |
| C7 | O1 | N1 | 108.3° | 111.6° |
| O1 | C7 | C4 | 108.7° | 106.4° |
| O1 | N1 | C5 | 106.2° | 111.6° |
| C9 | N2 | C11 | 119.5° | 120.0° |
| C9 | N2 | C10 | 130.5° | 120.0° |
| C7 | C4 | C3 | 128.3° | 128.0° |
| C7 | C4 | C5 | 106.0° | 104.0° |
| N1 | C5 | C4 | 110.8° | 106.4° |
| N1 | C5 | C6 | 120.0° | 126.8° |
| C11 | N2 | C10 | 110.0° | 120.0° |
| N2 | C11 | H16 | 109.5° | 109.5° |
| N2 | C11 | H17 | 109.4° | 109.4° |
| N2 | C11 | H18 | 109.5° | 109.5° |
| N2 | C10 | H7 | 109.5° | 109.4° |
| N2 | C10 | H8 | 109.5° | 109.5° |
| N2 | C10 | H9 | 109.5° | 109.5° |
| C3 | C4 | C5 | 125.7° | 127.9° |
| C4 | C3 | H14 | 107.8° | 109.5° |
| C4 | C3 | H15 | 107.8° | 109.5° |
| C4 | C5 | C6 | 129.2° | 126.8° |
| C5 | C6 | H1 | 109.5° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.4° | 109.4° |
| H4 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H16 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C9 | C3 | 129.3° | 120.0° |
| C1 | C2 | C9 | H13 | 114.2° | 120.1° |
| C1 | C2 | C3 | H13 | 115.7° | 120.0° |
| C1 | C2 | C9 | O2 | 108.6° | 120.0° |
| C1 | C2 | C9 | N2 | 69.6° | 60.0° |
| C1 | C2 | C3 | C4 | 27.8° | 64.9° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H14 | 148.7° | 55.0° |
| C1 | C2 | C3 | H15 | 93.2° | 175.0° |
| C8 | C7 | O1 | C4 | 179.3° | 179.9° |
| C8 | C7 | O1 | N1 | 178.0° | 179.9° |
| C8 | C7 | C4 | C3 | 1.3° | 0.1° |
| C8 | C7 | C4 | C5 | 178.6° | 179.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C9 | C2 | C3 | H13 | 116.5° | 120.0° |
| C2 | C9 | O2 | N2 | 178.2° | 180.0° |
| C2 | C9 | N2 | C11 | 178.8° | 180.0° |
| C2 | C9 | N2 | C10 | 0.1° | 0.0° |
| C9 | C2 | C3 | C4 | 155.5° | 175.0° |
| C9 | C2 | C1 | H10 | 180.0° | 60.0° |
| C9 | C2 | C1 | H11 | 60.0° | 180.0° |
| C9 | C2 | C1 | H12 | 60.0° | 60.0° |
| C9 | C2 | C3 | H14 | 83.5° | 65.0° |
| C9 | C2 | C3 | H15 | 34.6° | 55.0° |
| C3 | C2 | C9 | O2 | 122.1° | 0.0° |
| C3 | C2 | C9 | N2 | 59.7° | 180.0° |
| C2 | C3 | C4 | C7 | 74.5° | 90.0° |
| C2 | C3 | C4 | H14 | 120.9° | 119.9° |
| C2 | C3 | C4 | H15 | 121.0° | 120.0° |
| C2 | C3 | C4 | C5 | 108.6° | 90.0° |
| C3 | C2 | C1 | H10 | 49.8° | 179.9° |
| C3 | C2 | C1 | H11 | 70.1° | 60.0° |
| C3 | C2 | C1 | H12 | 169.9° | 60.0° |
| C2 | C3 | H14 | H15 | 117.0° | 120.0° |
| O2 | C9 | N2 | C11 | 3.1° | 0.0° |
| O2 | C9 | N2 | C10 | 178.2° | 180.0° |
| O2 | C9 | C2 | H13 | 5.6° | 120.0° |
| C7 | O1 | N1 | C5 | 2.1° | 0.0° |
| O1 | C7 | C4 | C3 | 179.6° | 180.0° |
| O1 | C7 | C4 | C5 | 2.2° | 0.0° |
| O1 | C7 | C8 | H4 | 0.0° | 89.9° |
| O1 | C7 | C8 | H5 | 120.0° | 30.1° |
| O1 | C7 | C8 | H6 | 120.0° | 150.0° |
| N1 | O1 | C7 | C4 | 2.7° | 0.0° |
| O1 | N1 | C5 | C4 | 0.7° | 0.0° |
| O1 | N1 | C5 | C6 | 177.9° | 180.0° |
| C9 | N2 | C11 | C10 | 179.0° | 180.0° |
| C9 | N2 | C10 | H7 | 180.0° | 90.0° |
| C9 | N2 | C10 | H8 | 60.0° | 150.0° |
| C9 | N2 | C10 | H9 | 60.0° | 30.0° |
| N2 | C9 | C2 | H13 | 176.2° | 60.0° |
| C9 | N2 | C11 | H16 | 180.0° | 0.0° |
| C9 | N2 | C11 | H17 | 60.0° | 120.0° |
| C9 | N2 | C11 | H18 | 60.0° | 120.0° |
| C7 | C4 | C5 | N1 | 0.9° | 0.0° |
| C7 | C4 | C3 | C5 | 176.9° | 179.9° |
| C7 | C4 | C5 | C6 | 179.3° | 180.0° |
| C4 | C7 | C8 | H4 | 179.1° | 90.0° |
| C4 | C7 | C8 | H5 | 59.1° | 150.0° |
| C4 | C7 | C8 | H6 | 60.9° | 30.1° |
| C7 | C4 | C3 | H14 | 46.4° | 29.9° |
| C7 | C4 | C3 | H15 | 164.5° | 149.9° |
| N1 | C5 | C4 | C3 | 178.4° | 180.0° |
| N1 | C5 | C4 | C6 | 178.4° | 180.0° |
| N1 | C5 | C6 | H1 | 0.0° | 90.0° |
| N1 | C5 | C6 | H2 | 120.0° | 149.9° |
| N1 | C5 | C6 | H3 | 120.0° | 30.0° |
| C11 | N2 | C10 | H7 | 1.2° | 90.0° |
| C11 | N2 | C10 | H8 | 121.1° | 30.0° |
| C11 | N2 | C10 | H9 | 118.9° | 150.0° |
| N2 | C11 | H16 | H17 | 120.0° | 120.0° |
| N2 | C11 | H16 | H18 | 120.0° | 120.0° |
| N2 | C11 | H17 | H18 | 120.0° | 120.0° |
| N2 | C10 | H7 | H8 | 120.0° | 120.0° |
| N2 | C10 | H7 | H9 | 120.0° | 120.0° |
| N2 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | N2 | C11 | H16 | 1.0° | 180.0° |
| C10 | N2 | C11 | H17 | 119.0° | 60.0° |
| C10 | N2 | C11 | H18 | 121.0° | 59.9° |
| C3 | C4 | C5 | C6 | 3.2° | 0.0° |
| C4 | C3 | C2 | H13 | 87.9° | 55.0° |
| C4 | C3 | H14 | H15 | 117.0° | 120.0° |
| C4 | C5 | C6 | H1 | 178.3° | 90.0° |
| C4 | C5 | C6 | H2 | 61.7° | 30.1° |
| C4 | C5 | C6 | H3 | 58.3° | 150.0° |
| C5 | C4 | C3 | H14 | 130.5° | 150.0° |
| C5 | C4 | C3 | H15 | 12.4° | 30.0° |
| C5 | C6 | H1 | H2 | 120.0° | 120.1° |
| C5 | C6 | H1 | H3 | 120.0° | 120.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.1° |
| H10 | C1 | C2 | H13 | 65.8° | 60.0° |
| H11 | C1 | C2 | H13 | 174.2° | 60.0° |
| H12 | C1 | C2 | H13 | 54.2° | 179.9° |
| H13 | C2 | C3 | H14 | 33.0° | 175.0° |
| H13 | C2 | C3 | H15 | 151.1° | 65.0° |
| H16 | C11 | H17 | H18 | 120.0° | 120.0° |
