LBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | C7 | sing | 1.51Å | 1.49Å | |
| C9 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | N2 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C8 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.49Å | |
| C6 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.9° | 116.9° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | C9 | 121.6° | 119.8° |
| O1 | C2 | C3 | 117.0° | 119.9° |
| C11 | C10 | C7 | 111.8° | 107.9° |
| C10 | C11 | N2 | 112.4° | 109.5° |
| C11 | C10 | H9 | 108.9° | 109.9° |
| C11 | C10 | H8 | 108.9° | 109.8° |
| C10 | C11 | H10 | 108.7° | 109.4° |
| C10 | C11 | H11 | 108.7° | 109.5° |
| C10 | C7 | C8 | 130.6° | 128.7° |
| C10 | C7 | C6 | 122.1° | 123.7° |
| C7 | C10 | H9 | 108.9° | 109.7° |
| C7 | C10 | H8 | 108.9° | 109.7° |
| C2 | C9 | C8 | 117.8° | 119.8° |
| C9 | C2 | C3 | 121.5° | 120.3° |
| C2 | C9 | H7 | 121.1° | 120.1° |
| C9 | C8 | C7 | 133.1° | 134.4° |
| C9 | C8 | C5 | 120.2° | 119.8° |
| C8 | C9 | H7 | 121.1° | 120.1° |
| C2 | C3 | C4 | 121.4° | 120.6° |
| C2 | C3 | H4 | 119.3° | 119.7° |
| C11 | N2 | C12 | 111.3° | 111.5° |
| N2 | C11 | H10 | 108.7° | 109.5° |
| N2 | C11 | H11 | 108.8° | 109.5° |
| C11 | N2 | H12 | 109.0° | 111.0° |
| C8 | C7 | C6 | 107.3° | 107.5° |
| C7 | C8 | C5 | 106.7° | 105.8° |
| C7 | C6 | C12 | 123.1° | 122.9° |
| C7 | C6 | N1 | 109.9° | 109.5° |
| C8 | C5 | C4 | 121.4° | 119.6° |
| C8 | C5 | N1 | 107.7° | 107.3° |
| N2 | C12 | C6 | 106.5° | 108.4° |
| N2 | C12 | H14 | 110.2° | 109.7° |
| N2 | C12 | H13 | 110.2° | 109.7° |
| C12 | N2 | H12 | 109.0° | 111.0° |
| C3 | C4 | C5 | 117.6° | 120.1° |
| C4 | C3 | H4 | 119.3° | 119.7° |
| C3 | C4 | H5 | 121.2° | 120.0° |
| C12 | C6 | N1 | 127.0° | 127.5° |
| C6 | C12 | H14 | 110.2° | 109.7° |
| C6 | C12 | H13 | 110.2° | 109.7° |
| C6 | N1 | C5 | 108.4° | 109.9° |
| C6 | N1 | H6 | 125.8° | 125.0° |
| C4 | C5 | N1 | 130.9° | 133.2° |
| C5 | C4 | H5 | 121.2° | 119.9° |
| C5 | N1 | H6 | 125.8° | 125.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | C10 | H8 | 109.5° | 109.8° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H14 | C12 | H13 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C9 | 40.0° | 180.0° |
| C1 | O1 | C2 | C3 | 140.4° | 0.1° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C9 | C3 | 179.6° | 179.9° |
| O1 | C2 | C9 | C8 | 179.8° | 180.0° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 0.1° | 0.1° |
| O1 | C2 | C9 | H7 | 0.1° | 0.1° |
| C11 | C10 | C7 | H9 | 120.4° | 119.7° |
| C11 | C10 | C7 | H8 | 120.3° | 119.6° |
| C10 | C11 | N2 | H10 | 120.5° | 120.0° |
| C10 | C11 | N2 | H11 | 120.4° | 120.0° |
| C11 | C10 | C7 | C8 | 179.5° | 164.3° |
| C11 | C10 | C7 | C6 | 0.3° | 15.7° |
| C10 | C11 | N2 | C12 | 64.4° | 71.3° |
| C11 | C10 | H9 | H8 | 118.9° | 120.8° |
| C10 | C11 | H10 | H11 | 118.7° | 120.0° |
| C10 | C11 | N2 | H12 | 55.9° | 53.0° |
| C10 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C10 | C11 | N2 | 31.0° | 48.8° |
| C10 | C7 | C8 | C6 | 179.3° | 179.9° |
| C10 | C7 | C8 | C5 | 179.6° | 179.9° |
| C10 | C7 | C6 | C12 | 1.4° | 0.1° |
| C10 | C7 | C6 | N1 | 179.9° | 180.0° |
| C7 | C10 | H9 | H8 | 118.9° | 120.7° |
| C7 | C10 | C11 | H10 | 151.4° | 168.8° |
| C7 | C10 | C11 | H11 | 89.5° | 71.2° |
| C2 | C9 | C8 | H7 | 180.0° | 179.9° |
| C2 | C9 | C8 | C7 | 179.7° | 179.9° |
| C2 | C9 | C8 | C5 | 0.3° | 0.0° |
| C9 | C2 | C3 | C4 | 0.3° | 0.1° |
| C9 | C2 | C3 | H4 | 179.7° | 180.0° |
| C8 | C9 | C2 | C3 | 0.3° | 0.1° |
| C9 | C8 | C7 | C5 | 179.9° | 179.9° |
| C9 | C8 | C7 | C6 | 179.8° | 180.0° |
| C9 | C8 | C5 | C4 | 0.3° | 0.0° |
| C9 | C8 | C5 | N1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H5 | 179.7° | 179.9° |
| C3 | C2 | C9 | H7 | 179.7° | 180.0° |
| C11 | N2 | C12 | H12 | 120.3° | 124.3° |
| C11 | N2 | C12 | C6 | 59.7° | 51.6° |
| N2 | C11 | C10 | H9 | 151.4° | 168.4° |
| N2 | C11 | C10 | H8 | 89.4° | 70.7° |
| N2 | C11 | H10 | H11 | 118.7° | 120.0° |
| C11 | N2 | C12 | H14 | 179.3° | 68.1° |
| C11 | N2 | C12 | H13 | 59.8° | 171.4° |
| C8 | C7 | C6 | C12 | 179.3° | 180.0° |
| C8 | C7 | C6 | N1 | 0.5° | 0.0° |
| C7 | C8 | C5 | C4 | 179.7° | 179.9° |
| C7 | C8 | C5 | N1 | 0.1° | 0.1° |
| C8 | C7 | C10 | H9 | 59.2° | 44.6° |
| C8 | C7 | C10 | H8 | 60.1° | 76.2° |
| C7 | C8 | C9 | H7 | 0.3° | 0.2° |
| C6 | C7 | C8 | C5 | 0.3° | 0.1° |
| C7 | C6 | C12 | N2 | 28.0° | 16.8° |
| C7 | C6 | C12 | N1 | 178.5° | 179.9° |
| C7 | C6 | N1 | C5 | 0.6° | 0.1° |
| C6 | C7 | C10 | H9 | 120.0° | 135.3° |
| C6 | C7 | C10 | H8 | 120.7° | 103.9° |
| C7 | C6 | C12 | H14 | 147.6° | 103.0° |
| C7 | C6 | C12 | H13 | 91.5° | 136.5° |
| C7 | C6 | N1 | H6 | 179.4° | 180.0° |
| C8 | C5 | C4 | C3 | 0.3° | 0.0° |
| C8 | C5 | N1 | C6 | 0.4° | 0.1° |
| C8 | C5 | C4 | N1 | 179.5° | 180.0° |
| C8 | C5 | C4 | H5 | 179.7° | 180.0° |
| C5 | C8 | C9 | H7 | 179.7° | 179.9° |
| C8 | C5 | N1 | H6 | 179.6° | 180.0° |
| N2 | C12 | C6 | H14 | 119.5° | 119.7° |
| N2 | C12 | C6 | H13 | 119.5° | 119.7° |
| N2 | C12 | C6 | N1 | 150.5° | 163.2° |
| C12 | N2 | C11 | H10 | 175.2° | 168.7° |
| C12 | N2 | C11 | H11 | 56.0° | 48.7° |
| N2 | C12 | H14 | H13 | 121.4° | 120.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | N1 | 179.8° | 179.9° |
| C12 | C6 | N1 | C5 | 179.3° | 180.0° |
| C6 | C12 | H14 | H13 | 121.4° | 120.5° |
| C12 | C6 | N1 | H6 | 0.7° | 0.1° |
| C6 | C12 | N2 | H12 | 60.6° | 72.7° |
| C6 | N1 | C5 | C4 | 179.9° | 179.9° |
| C6 | N1 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C12 | H14 | 30.9° | 77.1° |
| N1 | C6 | C12 | H13 | 90.0° | 43.4° |
| C5 | C4 | C3 | H4 | 179.7° | 179.9° |
| C4 | C5 | N1 | H6 | 0.1° | 0.0° |
| N1 | C5 | C4 | H5 | 0.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 88.2° | 71.6° |
| H9 | C10 | C11 | H11 | 30.9° | 48.3° |
| H8 | C10 | C11 | H10 | 31.1° | 49.3° |
| H8 | C10 | C11 | H11 | 150.2° | 169.2° |
| H10 | C11 | N2 | H12 | 64.6° | 66.9° |
| H11 | C11 | N2 | H12 | 176.3° | 173.1° |
| H14 | C12 | N2 | H12 | 59.0° | 167.6° |
| H13 | C12 | N2 | H12 | 179.9° | 47.0° |
| H4 | C3 | C4 | H5 | 0.3° | 0.0° |
