LPZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.38Å | |
| O | C7 | sing | 1.43Å | 1.41Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N | sing | 1.35Å | 1.41Å | |
| N | C12 | sing | 1.47Å | 1.47Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | N1 | sing | 1.47Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | N1 | sing | 1.47Å | 1.54Å | |
| C13 | N1 | sing | 1.47Å | 1.53Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.5° | 120.0° |
| C | C1 | C6 | 119.6° | 119.9° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C2 | C1 | C6 | 119.8° | 120.1° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H18 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H3 | 119.8° | 120.0° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| C3 | C2 | H18 | 119.6° | 119.9° |
| C2 | C3 | H19 | 120.6° | 120.1° |
| C6 | C5 | C4 | 118.5° | 119.9° |
| C6 | C5 | H2 | 120.8° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 121.6° | 119.9° |
| C3 | C4 | O | 121.9° | 120.0° |
| C4 | C3 | H19 | 120.6° | 120.0° |
| C5 | C4 | O | 116.6° | 120.0° |
| C4 | C5 | H2 | 120.8° | 120.0° |
| C4 | O | C7 | 119.1° | 117.0° |
| O | C7 | C8 | 105.5° | 109.5° |
| O | C7 | H4 | 110.5° | 109.5° |
| O | C7 | H5 | 110.5° | 109.5° |
| O1 | C8 | C7 | 121.6° | 120.0° |
| O1 | C8 | N | 119.0° | 120.0° |
| C7 | C8 | N | 119.5° | 120.1° |
| C8 | C7 | H4 | 110.4° | 109.5° |
| C8 | C7 | H5 | 110.5° | 109.5° |
| C8 | N | C12 | 120.6° | 121.0° |
| C8 | N | C9 | 119.3° | 120.9° |
| C12 | N | C9 | 112.3° | 118.1° |
| N | C12 | C11 | 109.3° | 108.5° |
| N | C12 | H16 | 109.5° | 109.7° |
| N | C12 | H17 | 109.5° | 109.6° |
| N | C9 | C10 | 108.4° | 108.4° |
| N | C9 | H20 | 109.7° | 109.7° |
| N | C9 | H21 | 109.7° | 109.6° |
| C12 | C11 | N1 | 109.8° | 109.4° |
| C12 | C11 | H14 | 109.4° | 109.5° |
| C12 | C11 | H15 | 109.4° | 109.5° |
| C11 | C12 | H16 | 109.5° | 109.7° |
| C11 | C12 | H17 | 109.5° | 109.6° |
| C11 | N1 | C10 | 111.2° | 109.8° |
| C11 | N1 | C13 | 109.1° | 109.3° |
| C11 | N1 | H1 | 109.0° | 109.4° |
| N1 | C11 | H14 | 109.4° | 109.5° |
| N1 | C11 | H15 | 109.4° | 109.5° |
| C9 | C10 | N1 | 109.0° | 109.5° |
| C9 | C10 | H6 | 109.6° | 109.5° |
| C9 | C10 | H7 | 109.6° | 109.5° |
| C10 | C9 | H20 | 109.7° | 109.6° |
| C10 | C9 | H21 | 109.7° | 109.7° |
| C10 | N1 | C13 | 109.7° | 109.4° |
| C10 | N1 | H1 | 108.9° | 109.4° |
| N1 | C10 | H6 | 109.6° | 109.4° |
| N1 | C10 | H7 | 109.6° | 109.5° |
| C13 | N1 | H1 | 108.9° | 109.4° |
| N1 | C13 | H8 | 109.5° | 109.5° |
| N1 | C13 | H9 | 109.5° | 109.5° |
| N1 | C13 | H10 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H8 | C13 | H10 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.5° | 109.8° |
| H20 | C9 | H21 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.8° | 179.9° |
| C | C1 | C2 | C3 | 179.6° | 179.8° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C6 | H3 | 0.2° | 0.1° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| C | C1 | C2 | H18 | 0.4° | 0.1° |
| C1 | C2 | C3 | H18 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H11 | 90.1° | 90.0° |
| C2 | C1 | C | H12 | 149.9° | 150.0° |
| C2 | C1 | C | H13 | 30.0° | 29.9° |
| C1 | C2 | C3 | H19 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C1 | C | H11 | 90.1° | 90.1° |
| C6 | C1 | C | H12 | 29.9° | 29.9° |
| C6 | C1 | C | H13 | 149.9° | 150.0° |
| C6 | C1 | C2 | H18 | 179.7° | 180.0° |
| C2 | C3 | C4 | H19 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C2 | C3 | C4 | O | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | O | 179.6° | 180.0° |
| C3 | C4 | C5 | O | 179.7° | 179.8° |
| C3 | C4 | O | C7 | 169.3° | 0.2° |
| C3 | C4 | C5 | H2 | 179.9° | 179.7° |
| C4 | C3 | C2 | H18 | 179.6° | 179.8° |
| C5 | C4 | O | C7 | 11.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H19 | 179.7° | 179.9° |
| C4 | O | C7 | C8 | 84.0° | 180.0° |
| O | C4 | C5 | H2 | 0.4° | 0.1° |
| C4 | O | C7 | H4 | 35.3° | 60.0° |
| C4 | O | C7 | H5 | 156.6° | 59.9° |
| O | C4 | C3 | H19 | 0.6° | 0.3° |
| O | C7 | C8 | O1 | 3.0° | 0.0° |
| O | C7 | C8 | H4 | 119.4° | 120.0° |
| O | C7 | C8 | H5 | 119.4° | 120.1° |
| O | C7 | C8 | N | 177.2° | 180.0° |
| O | C7 | H4 | H5 | 121.9° | 120.0° |
| O1 | C8 | C7 | N | 179.9° | 180.0° |
| O1 | C8 | N | C12 | 12.4° | 0.0° |
| O1 | C8 | N | C9 | 159.1° | 180.0° |
| O1 | C8 | C7 | H4 | 122.3° | 120.0° |
| O1 | C8 | C7 | H5 | 116.4° | 120.0° |
| C7 | C8 | N | C12 | 167.5° | 180.0° |
| C7 | C8 | N | C9 | 20.8° | 0.1° |
| C8 | C7 | H4 | H5 | 121.8° | 120.0° |
| C8 | N | C12 | C9 | 148.9° | 179.9° |
| C8 | N | C12 | C11 | 148.6° | 129.6° |
| C8 | N | C9 | C10 | 147.1° | 129.6° |
| N | C8 | C7 | H4 | 57.8° | 60.0° |
| N | C8 | C7 | H5 | 63.4° | 59.9° |
| C8 | N | C12 | H16 | 91.4° | 110.7° |
| C8 | N | C12 | H17 | 28.7° | 9.9° |
| C8 | N | C9 | H20 | 27.3° | 110.7° |
| C8 | N | C9 | H21 | 93.1° | 9.9° |
| N | C12 | C11 | H16 | 120.0° | 119.8° |
| N | C12 | C11 | H17 | 120.0° | 119.7° |
| N | C12 | C11 | N1 | 56.4° | 54.7° |
| C12 | N | C9 | C10 | 63.6° | 50.5° |
| N | C12 | C11 | H14 | 176.4° | 65.4° |
| N | C12 | C11 | H15 | 63.7° | 174.6° |
| N | C12 | H16 | H17 | 120.1° | 120.5° |
| C12 | N | C9 | H20 | 176.5° | 69.2° |
| C12 | N | C9 | H21 | 56.2° | 170.1° |
| C9 | N | C12 | C11 | 62.5° | 50.5° |
| N | C9 | C10 | H20 | 119.8° | 119.7° |
| N | C9 | C10 | H21 | 119.8° | 119.6° |
| N | C9 | C10 | N1 | 58.5° | 54.6° |
| N | C9 | C10 | H6 | 61.4° | 174.6° |
| N | C9 | C10 | H7 | 178.5° | 65.4° |
| C9 | N | C12 | H16 | 57.5° | 69.3° |
| C9 | N | C12 | H17 | 177.5° | 170.1° |
| N | C9 | H20 | H21 | 120.5° | 120.5° |
| C12 | C11 | N1 | H14 | 120.0° | 120.1° |
| C12 | C11 | N1 | H15 | 120.0° | 120.0° |
| C12 | C11 | N1 | C10 | 54.6° | 64.5° |
| C12 | C11 | N1 | C13 | 175.7° | 175.5° |
| C12 | C11 | N1 | H1 | 65.4° | 55.6° |
| C12 | C11 | H14 | H15 | 119.8° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.5° |
| C11 | N1 | C10 | C9 | 55.8° | 64.5° |
| C11 | N1 | C10 | C13 | 120.7° | 120.0° |
| C11 | N1 | C10 | H1 | 120.2° | 120.2° |
| C11 | N1 | C13 | H1 | 118.9° | 119.9° |
| C11 | N1 | C10 | H6 | 64.1° | 175.5° |
| C11 | N1 | C10 | H7 | 175.7° | 55.5° |
| C11 | N1 | C13 | H8 | 180.0° | 179.8° |
| C11 | N1 | C13 | H9 | 60.0° | 59.8° |
| C11 | N1 | C13 | H10 | 60.0° | 60.1° |
| N1 | C11 | H14 | H15 | 119.9° | 120.0° |
| N1 | C11 | C12 | H16 | 63.6° | 65.1° |
| N1 | C11 | C12 | H17 | 176.4° | 174.3° |
| C9 | C10 | N1 | H6 | 119.9° | 120.0° |
| C9 | C10 | N1 | H7 | 119.9° | 120.1° |
| C9 | C10 | N1 | C13 | 176.5° | 175.5° |
| C9 | C10 | N1 | H1 | 64.4° | 55.6° |
| C9 | C10 | H6 | H7 | 120.2° | 120.0° |
| C10 | C9 | H20 | H21 | 120.5° | 120.6° |
| C10 | N1 | C13 | H1 | 119.1° | 119.8° |
| N1 | C10 | H6 | H7 | 120.2° | 120.0° |
| C10 | N1 | C13 | H8 | 58.0° | 59.9° |
| C10 | N1 | C13 | H9 | 178.0° | 179.9° |
| C10 | N1 | C13 | H10 | 62.0° | 60.2° |
| C10 | N1 | C11 | H14 | 174.7° | 55.6° |
| C10 | N1 | C11 | H15 | 65.4° | 175.5° |
| N1 | C10 | C9 | H20 | 178.4° | 65.0° |
| N1 | C10 | C9 | H21 | 61.3° | 174.3° |
| C13 | N1 | C10 | H6 | 56.6° | 55.5° |
| C13 | N1 | C10 | H7 | 63.6° | 64.5° |
| N1 | C13 | H8 | H9 | 120.0° | 120.0° |
| N1 | C13 | H8 | H10 | 120.0° | 120.1° |
| N1 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | N1 | C11 | H14 | 64.3° | 64.5° |
| C13 | N1 | C11 | H15 | 55.6° | 55.5° |
| H1 | N1 | C10 | H6 | 175.7° | 64.3° |
| H1 | N1 | C10 | H7 | 55.5° | 175.7° |
| H1 | N1 | C13 | H8 | 61.1° | 60.0° |
| H1 | N1 | C13 | H9 | 58.9° | 60.0° |
| H1 | N1 | C13 | H10 | 178.9° | 180.0° |
| H1 | N1 | C11 | H14 | 54.6° | 175.7° |
| H1 | N1 | C11 | H15 | 174.5° | 64.3° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H6 | C10 | C9 | H20 | 58.4° | 54.9° |
| H6 | C10 | C9 | H21 | 178.8° | 65.8° |
| H7 | C10 | C9 | H20 | 61.7° | 174.9° |
| H7 | C10 | C9 | H21 | 58.6° | 54.3° |
| H8 | C13 | H9 | H10 | 119.9° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C11 | C12 | H16 | 56.4° | 174.9° |
| H14 | C11 | C12 | H17 | 63.6° | 54.3° |
| H15 | C11 | C12 | H16 | 176.3° | 54.9° |
| H15 | C11 | C12 | H17 | 56.3° | 65.7° |
| H18 | C2 | C3 | H19 | 0.4° | 0.3° |
