LDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.56Å | 1.55Å | |
| C4 | C6 | sing | 1.54Å | 1.54Å | |
| C3 | C10 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C12 | C13 | sing | 1.40Å | 1.41Å | |
| C12 | C11 | doub | 1.36Å | 1.36Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | |
| C11 | N | sing | 1.35Å | 1.39Å | |
| C14 | C | sing | 1.40Å | 1.43Å | |
| N | C | sing | 1.35Å | 1.41Å | |
| N | C1 | sing | 1.46Å | 1.48Å | |
| C2 | C1 | sing | 1.50Å | 1.52Å | |
| C2 | C7 | sing | 1.54Å | 1.53Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| C7 | N1 | sing | 1.48Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 115.8° | 110.1° |
| C5 | C4 | C6 | 113.5° | 110.1° |
| C4 | C5 | H15 | 109.5° | 109.5° |
| C4 | C5 | H16 | 109.5° | 109.5° |
| C4 | C5 | H17 | 109.5° | 109.5° |
| C5 | C4 | H18 | 107.9° | 110.1° |
| C3 | C4 | C6 | 103.7° | 106.0° |
| C4 | C3 | C10 | 114.8° | 105.9° |
| C4 | C3 | C2 | 102.6° | 102.0° |
| C3 | C4 | H18 | 107.7° | 110.1° |
| C4 | C3 | H20 | 109.9° | 113.4° |
| C4 | C6 | C7 | 104.5° | 106.1° |
| C4 | C6 | H13 | 110.7° | 110.1° |
| C4 | C6 | H14 | 110.7° | 110.2° |
| C6 | C4 | H18 | 107.8° | 110.2° |
| C10 | C3 | C2 | 108.8° | 107.4° |
| C3 | C10 | C11 | 108.9° | 110.6° |
| C3 | C10 | C9 | 110.7° | 108.1° |
| C3 | C10 | H6 | 109.0° | 110.4° |
| C10 | C3 | H20 | 110.0° | 113.2° |
| C3 | C2 | C1 | 114.4° | 113.4° |
| C3 | C2 | C7 | 98.1° | 102.5° |
| C3 | C2 | H1 | 108.7° | 108.1° |
| C2 | C3 | H20 | 110.5° | 114.0° |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C12 | C13 | C14 | 120.3° | 119.0° |
| C12 | C13 | H4 | 119.9° | 120.5° |
| C13 | C12 | H5 | 119.9° | 119.9° |
| C12 | C11 | C10 | 121.4° | 118.1° |
| C12 | C11 | N | 119.6° | 120.5° |
| C11 | C12 | H5 | 119.9° | 119.9° |
| C11 | C10 | C9 | 109.8° | 107.7° |
| C10 | C11 | N | 119.0° | 121.3° |
| C11 | C10 | H6 | 109.4° | 110.0° |
| C10 | C9 | N1 | 111.6° | 108.7° |
| C9 | C10 | H6 | 109.1° | 110.0° |
| C10 | C9 | H7 | 108.9° | 109.6° |
| C10 | C9 | H8 | 108.9° | 109.6° |
| C13 | C14 | C | 121.5° | 119.1° |
| C14 | C13 | H4 | 119.9° | 120.5° |
| C13 | C14 | H21 | 119.2° | 120.5° |
| C11 | N | C | 122.7° | 120.0° |
| C11 | N | C1 | 123.1° | 122.3° |
| C14 | C | N | 115.7° | 120.3° |
| C14 | C | O | 124.6° | 119.8° |
| C | C14 | H21 | 119.2° | 120.4° |
| C | N | C1 | 114.2° | 117.7° |
| N | C | O | 119.7° | 119.8° |
| N | C1 | C2 | 115.1° | 114.9° |
| N | C1 | H2 | 108.0° | 108.5° |
| N | C1 | H3 | 108.0° | 108.2° |
| C1 | C2 | C7 | 118.1° | 115.2° |
| C1 | C2 | H1 | 108.5° | 108.7° |
| C2 | C1 | H2 | 108.0° | 108.4° |
| C2 | C1 | H3 | 108.0° | 108.4° |
| C2 | C7 | C6 | 104.1° | 102.4° |
| C2 | C7 | N1 | 107.9° | 108.3° |
| C7 | C2 | H1 | 108.3° | 108.6° |
| C2 | C7 | H12 | 109.6° | 112.9° |
| C6 | C7 | N1 | 115.0° | 106.4° |
| C6 | C7 | H12 | 109.6° | 113.5° |
| C7 | C6 | H13 | 110.7° | 110.1° |
| C7 | C6 | H14 | 110.7° | 110.1° |
| C9 | N1 | C7 | 111.1° | 109.8° |
| C9 | N1 | C8 | 110.8° | 111.0° |
| N1 | C9 | H7 | 108.9° | 109.6° |
| N1 | C9 | H8 | 108.9° | 109.6° |
| C7 | N1 | C8 | 112.6° | 111.0° |
| N1 | C7 | H12 | 110.3° | 112.7° |
| N1 | C8 | H9 | 109.5° | 109.4° |
| N1 | C8 | H10 | 109.4° | 109.5° |
| N1 | C8 | H11 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 108.3° |
| H7 | C9 | H8 | 109.5° | 109.7° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 110.2° |
| H15 | C5 | H16 | 109.5° | 109.4° |
| H15 | C5 | H17 | 109.4° | 109.4° |
| H16 | C5 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | C6 | 125.1° | 119.1° |
| C5 | C4 | C3 | H18 | 120.8° | 121.6° |
| C5 | C4 | C6 | H18 | 119.4° | 121.7° |
| C5 | C4 | C3 | C10 | 152.9° | 156.1° |
| C5 | C4 | C3 | C2 | 89.3° | 91.7° |
| C5 | C4 | C6 | C7 | 120.5° | 118.2° |
| C5 | C4 | C6 | H13 | 1.3° | 122.7° |
| C5 | C4 | C6 | H14 | 120.3° | 1.0° |
| C4 | C5 | H15 | H16 | 120.0° | 120.0° |
| C4 | C5 | H15 | H17 | 120.0° | 120.0° |
| C4 | C5 | H16 | H17 | 120.0° | 120.0° |
| C5 | C4 | C3 | H20 | 28.2° | 31.4° |
| C3 | C4 | C6 | H18 | 114.0° | 119.1° |
| C4 | C3 | C10 | C2 | 114.2° | 108.4° |
| C4 | C3 | C10 | H20 | 124.6° | 124.9° |
| C4 | C3 | C2 | H20 | 117.1° | 122.7° |
| C4 | C3 | C10 | C11 | 175.5° | 162.2° |
| C4 | C3 | C10 | C9 | 54.7° | 44.5° |
| C4 | C3 | C2 | C1 | 176.4° | 168.8° |
| C4 | C3 | C2 | C7 | 50.4° | 44.0° |
| C3 | C4 | C6 | C7 | 6.1° | 1.0° |
| C4 | C3 | C2 | H1 | 62.2° | 70.5° |
| C4 | C3 | C10 | H6 | 65.3° | 75.8° |
| C3 | C4 | C6 | H13 | 125.3° | 118.1° |
| C3 | C4 | C6 | H14 | 113.1° | 120.1° |
| C3 | C4 | C5 | H15 | 180.0° | 60.0° |
| C3 | C4 | C5 | H16 | 60.0° | 180.0° |
| C3 | C4 | C5 | H17 | 60.0° | 60.0° |
| C6 | C4 | C3 | C10 | 82.1° | 84.7° |
| C6 | C4 | C3 | C2 | 35.7° | 27.5° |
| C4 | C6 | C7 | C2 | 25.1° | 26.1° |
| C4 | C6 | C7 | H13 | 119.2° | 119.1° |
| C4 | C6 | C7 | H14 | 119.2° | 119.2° |
| C4 | C6 | C7 | N1 | 92.7° | 87.5° |
| C4 | C6 | C7 | H12 | 142.3° | 148.1° |
| C4 | C6 | H13 | H14 | 122.3° | 121.7° |
| C6 | C4 | C5 | H15 | 60.1° | 176.6° |
| C6 | C4 | C5 | H16 | 59.9° | 63.4° |
| C6 | C4 | C5 | H17 | 179.9° | 56.6° |
| C6 | C4 | C3 | H20 | 153.3° | 150.6° |
| C10 | C3 | C2 | H20 | 120.9° | 126.2° |
| C3 | C10 | C11 | C12 | 146.1° | 147.2° |
| C3 | C10 | C11 | C9 | 121.3° | 117.9° |
| C3 | C10 | C11 | H6 | 119.0° | 122.2° |
| C3 | C10 | C9 | H6 | 119.9° | 120.6° |
| C3 | C10 | C11 | N | 33.5° | 36.0° |
| C10 | C3 | C2 | C1 | 54.4° | 57.7° |
| C10 | C3 | C2 | C7 | 71.6° | 67.1° |
| C3 | C10 | C9 | N1 | 44.6° | 58.7° |
| C10 | C3 | C2 | H1 | 175.8° | 178.4° |
| C3 | C10 | C9 | H7 | 75.7° | 61.0° |
| C3 | C10 | C9 | H8 | 164.9° | 178.5° |
| C10 | C3 | C4 | H18 | 32.1° | 34.5° |
| C2 | C3 | C10 | C11 | 61.2° | 53.8° |
| C2 | C3 | C10 | C9 | 59.5° | 63.9° |
| C3 | C2 | C1 | N | 18.0° | 39.4° |
| C3 | C2 | C1 | C7 | 114.8° | 117.7° |
| C3 | C2 | C1 | H1 | 121.5° | 120.3° |
| C3 | C2 | C7 | H1 | 112.8° | 114.2° |
| C3 | C2 | C7 | C6 | 46.8° | 43.5° |
| C3 | C2 | C7 | N1 | 75.9° | 68.7° |
| C3 | C2 | C1 | H2 | 138.8° | 82.1° |
| C3 | C2 | C1 | H3 | 102.8° | 160.5° |
| C2 | C3 | C10 | H6 | 179.5° | 175.8° |
| C3 | C2 | C7 | H12 | 163.9° | 165.9° |
| C2 | C3 | C4 | H18 | 149.9° | 146.7° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.5° | 172.1° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | N | 1.0° | 4.7° |
| C12 | C13 | C14 | C | 0.3° | 1.5° |
| C12 | C13 | C14 | H21 | 179.8° | 178.5° |
| C12 | C11 | C10 | N | 179.5° | 176.8° |
| C12 | C11 | C10 | C9 | 92.6° | 94.9° |
| C11 | C12 | C13 | C14 | 1.0° | 1.2° |
| C12 | C11 | N | C | 0.2° | 10.3° |
| C12 | C11 | N | C1 | 176.9° | 166.2° |
| C11 | C12 | C13 | H4 | 179.0° | 178.8° |
| C12 | C11 | C10 | H6 | 27.1° | 24.9° |
| C11 | C10 | C9 | H6 | 119.8° | 119.8° |
| C10 | C11 | N | C | 179.8° | 166.5° |
| C10 | C11 | N | C1 | 3.6° | 17.0° |
| C11 | C10 | C9 | N1 | 75.6° | 60.8° |
| C10 | C11 | C12 | H5 | 0.5° | 7.9° |
| C11 | C10 | C9 | H7 | 164.1° | 179.4° |
| C11 | C10 | C9 | H8 | 44.7° | 59.0° |
| C11 | C10 | C3 | H20 | 59.9° | 72.9° |
| C9 | C10 | C11 | N | 87.8° | 82.0° |
| C10 | C9 | N1 | H7 | 120.3° | 119.8° |
| C10 | C9 | N1 | H8 | 120.3° | 119.8° |
| C10 | C9 | N1 | C7 | 48.7° | 60.6° |
| C10 | C9 | N1 | C8 | 174.7° | 176.3° |
| C10 | C9 | H7 | H8 | 119.0° | 120.4° |
| C9 | C10 | C3 | H20 | 179.4° | 169.4° |
| C13 | C14 | C | H21 | 180.0° | 180.0° |
| C13 | C14 | C | N | 0.5° | 4.0° |
| C13 | C14 | C | O | 178.3° | 176.0° |
| C14 | C13 | C12 | H5 | 179.0° | 178.8° |
| C11 | N | C | C14 | 0.5° | 9.9° |
| C11 | N | C | C1 | 176.9° | 176.7° |
| C11 | N | C1 | C2 | 12.4° | 18.0° |
| C11 | N | C | O | 178.4° | 170.0° |
| C11 | N | C1 | H2 | 108.4° | 103.4° |
| C11 | N | C1 | H3 | 133.2° | 139.3° |
| N | C11 | C12 | H5 | 179.0° | 175.3° |
| N | C11 | C10 | H6 | 152.5° | 158.2° |
| C14 | C | N | O | 177.9° | 180.0° |
| C14 | C | N | C1 | 176.4° | 166.8° |
| C | C14 | C13 | H4 | 179.8° | 178.4° |
| C | N | C1 | C2 | 170.7° | 165.4° |
| C | N | C1 | H2 | 68.5° | 73.2° |
| C | N | C1 | H3 | 49.9° | 44.1° |
| N | C | C14 | H21 | 179.5° | 176.0° |
| N | C1 | C2 | H2 | 120.8° | 121.5° |
| N | C1 | C2 | H3 | 120.8° | 121.2° |
| N | C1 | C2 | C7 | 96.8° | 78.3° |
| C1 | N | C | O | 1.5° | 13.3° |
| N | C1 | C2 | H1 | 139.5° | 159.6° |
| N | C1 | H2 | H3 | 117.4° | 117.2° |
| C1 | C2 | C7 | H1 | 123.8° | 122.2° |
| C1 | C2 | C7 | C6 | 170.2° | 167.1° |
| C1 | C2 | C7 | N1 | 47.5° | 55.0° |
| C2 | C1 | H2 | H3 | 117.4° | 117.4° |
| C1 | C2 | C7 | H12 | 72.7° | 70.4° |
| C1 | C2 | C3 | H20 | 66.4° | 68.5° |
| C2 | C7 | C6 | N1 | 117.9° | 113.5° |
| C2 | C7 | C6 | H12 | 117.2° | 122.0° |
| C2 | C7 | N1 | C9 | 67.0° | 67.4° |
| C2 | C7 | N1 | H12 | 119.8° | 125.6° |
| C2 | C7 | N1 | C8 | 168.0° | 169.4° |
| C7 | C2 | C1 | H2 | 24.0° | 160.2° |
| C7 | C2 | C1 | H3 | 142.4° | 42.9° |
| C2 | C7 | C6 | H13 | 94.1° | 145.2° |
| C2 | C7 | C6 | H14 | 144.3° | 93.2° |
| C7 | C2 | C3 | H20 | 167.5° | 166.7° |
| O | C | C14 | H21 | 1.7° | 4.1° |
| C6 | C7 | N1 | C9 | 48.7° | 42.0° |
| C6 | C7 | N1 | H12 | 124.5° | 125.0° |
| C6 | C7 | N1 | C8 | 76.3° | 81.1° |
| C6 | C7 | C2 | H1 | 66.0° | 70.7° |
| C7 | C6 | H13 | H14 | 122.3° | 121.6° |
| C7 | C6 | C4 | H18 | 120.1° | 120.1° |
| C9 | N1 | C7 | C8 | 125.0° | 123.1° |
| N1 | C9 | C10 | H6 | 164.5° | 179.4° |
| N1 | C9 | H7 | H8 | 119.0° | 120.4° |
| C9 | N1 | C8 | H9 | 180.0° | 56.1° |
| C9 | N1 | C8 | H10 | 60.0° | 176.0° |
| C9 | N1 | C8 | H11 | 60.0° | 63.9° |
| C9 | N1 | C7 | H12 | 173.2° | 167.0° |
| N1 | C7 | C2 | H1 | 171.3° | 177.2° |
| C7 | N1 | C9 | H7 | 71.6° | 59.2° |
| C7 | N1 | C9 | H8 | 169.0° | 179.7° |
| C7 | N1 | C8 | H9 | 54.9° | 178.5° |
| C7 | N1 | C8 | H10 | 65.1° | 61.5° |
| C7 | N1 | C8 | H11 | 174.9° | 58.5° |
| N1 | C7 | C6 | H13 | 148.0° | 31.7° |
| N1 | C7 | C6 | H14 | 26.5° | 153.3° |
| C8 | N1 | C9 | H7 | 54.4° | 63.9° |
| C8 | N1 | C9 | H8 | 65.0° | 56.5° |
| N1 | C8 | H9 | H10 | 120.0° | 120.0° |
| N1 | C8 | H9 | H11 | 120.0° | 120.0° |
| N1 | C8 | H10 | H11 | 120.0° | 120.0° |
| C8 | N1 | C7 | H12 | 48.2° | 43.9° |
| H1 | C2 | C1 | H2 | 99.7° | 38.1° |
| H1 | C2 | C1 | H3 | 18.7° | 79.2° |
| H1 | C2 | C7 | H12 | 51.1° | 51.7° |
| H1 | C2 | C3 | H20 | 55.0° | 52.1° |
| H4 | C13 | C12 | H5 | 1.0° | 1.2° |
| H4 | C13 | C14 | H21 | 0.2° | 1.5° |
| H6 | C10 | C9 | H7 | 44.2° | 59.6° |
| H6 | C10 | C9 | H8 | 75.2° | 60.9° |
| H6 | C10 | C3 | H20 | 59.3° | 49.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H12 | C7 | C6 | H13 | 23.1° | 92.8° |
| H12 | C7 | C6 | H14 | 98.5° | 28.8° |
| H13 | C6 | C4 | H18 | 120.7° | 1.0° |
| H14 | C6 | C4 | H18 | 0.9° | 120.7° |
| H15 | C5 | H16 | H17 | 119.9° | 119.9° |
| H15 | C5 | C4 | H18 | 59.3° | 61.6° |
| H16 | C5 | C4 | H18 | 179.3° | 58.4° |
| H17 | C5 | C4 | H18 | 60.7° | 178.4° |
| H18 | C4 | C3 | H20 | 92.6° | 90.2° |
