LDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C6 | C2 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| N1 | C7 | sing | 1.47Å | 1.52Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C6 | 110.7° | 109.6° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C1 | C2 | H17 | 107.8° | 109.5° |
| C2 | C6 | C5 | 110.3° | 109.3° |
| C6 | C2 | C3 | 108.9° | 109.2° |
| C2 | C6 | H6 | 109.3° | 109.5° |
| C2 | C6 | H7 | 109.3° | 109.5° |
| C6 | C2 | H17 | 108.0° | 109.5° |
| C6 | C5 | N1 | 109.3° | 109.6° |
| C6 | C5 | H4 | 109.5° | 109.4° |
| C6 | C5 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.6° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C2 | C3 | C4 | 114.5° | 109.3° |
| C3 | C2 | H17 | 107.8° | 109.5° |
| C2 | C3 | H18 | 108.2° | 109.5° |
| C2 | C3 | H19 | 108.2° | 109.5° |
| C5 | N1 | C4 | 107.2° | 111.2° |
| C5 | N1 | C7 | 113.8° | 111.0° |
| N1 | C5 | H4 | 109.5° | 109.4° |
| N1 | C5 | H5 | 109.5° | 109.4° |
| C3 | C4 | N1 | 111.3° | 109.6° |
| C3 | C4 | H2 | 109.0° | 109.5° |
| C3 | C4 | H3 | 109.0° | 109.4° |
| C4 | C3 | H18 | 108.2° | 109.5° |
| C4 | C3 | H19 | 108.2° | 109.5° |
| N2 | C9 | C8 | 110.5° | 109.9° |
| C9 | N2 | C10 | 109.6° | 109.9° |
| N2 | C9 | H20 | 124.7° | 125.1° |
| C9 | N2 | H21 | 125.2° | 125.1° |
| C9 | C8 | C7 | 128.3° | 126.5° |
| C9 | C8 | C11 | 105.5° | 107.0° |
| C8 | C9 | H20 | 124.7° | 125.0° |
| N2 | C10 | C11 | 106.9° | 107.2° |
| N2 | C10 | C15 | 129.9° | 133.6° |
| C10 | N2 | H21 | 125.2° | 125.0° |
| C4 | N1 | C7 | 112.7° | 111.0° |
| N1 | C4 | H2 | 109.0° | 109.5° |
| N1 | C4 | H3 | 109.0° | 109.5° |
| N1 | C7 | C8 | 116.3° | 109.5° |
| N1 | C7 | H8 | 107.7° | 109.5° |
| N1 | C7 | H9 | 107.8° | 109.4° |
| C7 | C8 | C11 | 126.3° | 126.5° |
| C8 | C7 | H8 | 107.8° | 109.5° |
| C8 | C7 | H9 | 107.7° | 109.5° |
| C8 | C11 | C10 | 107.5° | 106.0° |
| C8 | C11 | C12 | 134.7° | 134.0° |
| C11 | C10 | C15 | 123.2° | 119.3° |
| C10 | C11 | C12 | 117.8° | 120.0° |
| C10 | C15 | C14 | 117.2° | 119.8° |
| C10 | C15 | H11 | 121.4° | 120.1° |
| C11 | C12 | C13 | 119.2° | 119.8° |
| C11 | C12 | H15 | 120.4° | 120.1° |
| C15 | C14 | C13 | 121.1° | 120.7° |
| C14 | C15 | H11 | 121.4° | 120.1° |
| C15 | C14 | H16 | 119.5° | 119.7° |
| C14 | C13 | C12 | 121.5° | 120.5° |
| C14 | C13 | H10 | 119.2° | 119.8° |
| C13 | C14 | H16 | 119.5° | 119.6° |
| C12 | C13 | H10 | 119.3° | 119.7° |
| C13 | C12 | H15 | 120.4° | 120.1° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C6 | C3 | 125.2° | 119.9° |
| C1 | C2 | C6 | H17 | 117.9° | 120.1° |
| C1 | C2 | C6 | C5 | 70.3° | 62.3° |
| C1 | C2 | C3 | H17 | 119.2° | 120.1° |
| C1 | C2 | C3 | C4 | 74.9° | 62.3° |
| C1 | C2 | C6 | H6 | 49.9° | 177.8° |
| C1 | C2 | C6 | H7 | 169.6° | 57.7° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C1 | C2 | C3 | H18 | 164.4° | 57.7° |
| C1 | C2 | C3 | H19 | 45.8° | 177.8° |
| C2 | C6 | C5 | H6 | 120.1° | 119.9° |
| C2 | C6 | C5 | H7 | 120.1° | 119.9° |
| C6 | C2 | C3 | H17 | 117.0° | 120.0° |
| C2 | C6 | C5 | N1 | 65.8° | 59.2° |
| C6 | C2 | C3 | C4 | 48.8° | 57.6° |
| C2 | C6 | C5 | H4 | 54.2° | 179.2° |
| C2 | C6 | C5 | H5 | 174.3° | 60.8° |
| C2 | C6 | H6 | H7 | 119.6° | 120.0° |
| C6 | C2 | C1 | H12 | 180.0° | 60.0° |
| C6 | C2 | C1 | H13 | 60.0° | 180.0° |
| C6 | C2 | C1 | H14 | 60.0° | 60.0° |
| C6 | C2 | C3 | H18 | 71.9° | 177.6° |
| C6 | C2 | C3 | H19 | 169.6° | 62.3° |
| C5 | C6 | C2 | C3 | 55.0° | 57.7° |
| C6 | C5 | N1 | H4 | 119.9° | 120.0° |
| C6 | C5 | N1 | H5 | 120.0° | 120.1° |
| C6 | C5 | N1 | C4 | 65.5° | 61.7° |
| C6 | C5 | N1 | C7 | 169.2° | 174.1° |
| C6 | C5 | H4 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | H7 | 119.6° | 120.2° |
| C5 | C6 | C2 | H17 | 171.9° | 177.6° |
| C2 | C3 | C4 | H18 | 120.7° | 119.9° |
| C2 | C3 | C4 | H19 | 120.7° | 119.9° |
| C2 | C3 | C4 | N1 | 51.5° | 59.2° |
| C2 | C3 | C4 | H2 | 171.8° | 60.9° |
| C2 | C3 | C4 | H3 | 68.8° | 179.2° |
| C3 | C2 | C6 | H6 | 175.1° | 62.3° |
| C3 | C2 | C6 | H7 | 65.1° | 177.6° |
| C3 | C2 | C1 | H12 | 57.3° | 59.7° |
| C3 | C2 | C1 | H13 | 177.2° | 60.3° |
| C3 | C2 | C1 | H14 | 62.7° | 179.7° |
| C2 | C3 | H18 | H19 | 117.7° | 120.1° |
| C5 | N1 | C4 | C3 | 57.8° | 61.7° |
| C5 | N1 | C4 | C7 | 126.0° | 124.2° |
| C5 | N1 | C7 | C8 | 52.3° | 65.8° |
| C5 | N1 | C4 | H2 | 178.1° | 58.3° |
| C5 | N1 | C4 | H3 | 62.4° | 178.3° |
| N1 | C5 | H4 | H5 | 120.1° | 119.9° |
| N1 | C5 | C6 | H6 | 174.1° | 60.7° |
| N1 | C5 | C6 | H7 | 54.4° | 179.1° |
| C5 | N1 | C7 | H8 | 173.3° | 174.2° |
| C5 | N1 | C7 | H9 | 68.7° | 54.3° |
| C3 | C4 | N1 | H2 | 120.3° | 120.0° |
| C3 | C4 | N1 | H3 | 120.3° | 120.0° |
| C3 | C4 | N1 | C7 | 176.2° | 174.1° |
| C3 | C4 | H2 | H3 | 119.2° | 119.9° |
| C4 | C3 | C2 | H17 | 165.9° | 177.6° |
| C4 | C3 | H18 | H19 | 117.7° | 120.1° |
| N2 | C9 | C8 | H20 | 180.0° | 179.9° |
| C9 | N2 | C10 | H21 | 180.0° | 179.8° |
| N2 | C9 | C8 | C7 | 178.5° | 180.0° |
| N2 | C9 | C8 | C11 | 0.8° | 0.2° |
| C9 | N2 | C10 | C11 | 0.2° | 0.0° |
| C9 | N2 | C10 | C15 | 179.4° | 179.8° |
| C8 | C9 | N2 | C10 | 0.7° | 0.1° |
| C9 | C8 | C7 | N1 | 3.8° | 100.2° |
| C9 | C8 | C7 | C11 | 179.2° | 179.8° |
| C9 | C8 | C11 | C10 | 0.7° | 0.2° |
| C9 | C8 | C11 | C12 | 179.3° | 179.8° |
| C9 | C8 | C7 | H8 | 124.8° | 139.7° |
| C9 | C8 | C7 | H9 | 117.2° | 19.7° |
| C8 | C9 | N2 | H21 | 179.3° | 179.9° |
| N2 | C10 | C11 | C8 | 0.3° | 0.1° |
| N2 | C10 | C11 | C15 | 179.7° | 179.8° |
| N2 | C10 | C11 | C12 | 179.7° | 179.8° |
| N2 | C10 | C15 | C14 | 179.5° | 179.8° |
| N2 | C10 | C15 | H11 | 0.6° | 0.2° |
| C10 | N2 | C9 | H20 | 179.3° | 180.0° |
| C4 | N1 | C7 | C8 | 174.7° | 170.0° |
| N1 | C4 | H2 | H3 | 119.2° | 120.0° |
| C4 | N1 | C5 | H4 | 54.5° | 178.3° |
| C4 | N1 | C5 | H5 | 174.6° | 58.3° |
| C4 | N1 | C7 | H8 | 64.3° | 49.9° |
| C4 | N1 | C7 | H9 | 53.7° | 70.0° |
| N1 | C4 | C3 | H18 | 69.2° | 179.1° |
| N1 | C4 | C3 | H19 | 172.2° | 60.8° |
| N1 | C7 | C8 | H8 | 121.0° | 120.0° |
| N1 | C7 | C8 | H9 | 121.0° | 120.0° |
| N1 | C7 | C8 | C11 | 177.0° | 80.0° |
| C7 | N1 | C4 | H2 | 55.9° | 65.8° |
| C7 | N1 | C4 | H3 | 63.6° | 54.2° |
| C7 | N1 | C5 | H4 | 70.9° | 54.1° |
| C7 | N1 | C5 | H5 | 49.2° | 65.8° |
| N1 | C7 | H8 | H9 | 116.9° | 119.9° |
| C7 | C8 | C11 | C10 | 178.6° | 180.0° |
| C7 | C8 | C11 | C12 | 1.4° | 0.1° |
| C8 | C7 | H8 | H9 | 116.9° | 120.0° |
| C7 | C8 | C9 | H20 | 1.6° | 0.1° |
| C8 | C11 | C10 | C12 | 180.0° | 180.0° |
| C8 | C11 | C10 | C15 | 179.9° | 180.0° |
| C8 | C11 | C12 | C13 | 178.9° | 180.0° |
| C11 | C8 | C7 | H8 | 56.1° | 40.1° |
| C11 | C8 | C7 | H9 | 61.9° | 160.0° |
| C8 | C11 | C12 | H15 | 1.2° | 0.1° |
| C11 | C8 | C9 | H20 | 179.1° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C11 | C10 | C15 | H11 | 179.9° | 179.9° |
| C10 | C11 | C12 | H15 | 178.8° | 179.9° |
| C11 | C10 | N2 | H21 | 179.8° | 179.8° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C15 | C14 | H11 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.8° | 0.1° |
| C10 | C15 | C14 | H16 | 179.2° | 180.0° |
| C15 | C10 | N2 | H21 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 2.1° | 0.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 177.9° | 180.0° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.9° | 0.1° |
| C15 | C14 | C13 | H10 | 178.1° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | H11 | 179.2° | 180.0° |
| C14 | C13 | C12 | H15 | 177.9° | 180.0° |
| C12 | C13 | C14 | H16 | 178.1° | 180.0° |
| H2 | C4 | C3 | H18 | 51.1° | 59.1° |
| H2 | C4 | C3 | H19 | 67.5° | 179.2° |
| H3 | C4 | C3 | H18 | 170.5° | 60.9° |
| H3 | C4 | C3 | H19 | 52.0° | 59.3° |
| H4 | C5 | C6 | H6 | 66.0° | 59.2° |
| H4 | C5 | C6 | H7 | 174.3° | 60.9° |
| H5 | C5 | C6 | H6 | 54.1° | 179.2° |
| H5 | C5 | C6 | H7 | 65.6° | 59.1° |
| H6 | C6 | C2 | H17 | 68.0° | 57.6° |
| H7 | C6 | C2 | H17 | 51.8° | 62.4° |
| H10 | C13 | C12 | H15 | 2.1° | 0.1° |
| H10 | C13 | C14 | H16 | 1.9° | 0.1° |
| H11 | C15 | C14 | H16 | 0.8° | 0.1° |
| H12 | C1 | H13 | H14 | 120.0° | 119.9° |
| H12 | C1 | C2 | H17 | 62.0° | 179.8° |
| H13 | C1 | C2 | H17 | 58.0° | 59.9° |
| H14 | C1 | C2 | H17 | 178.0° | 60.2° |
| H17 | C2 | C3 | H18 | 45.1° | 62.4° |
| H17 | C2 | C3 | H19 | 73.4° | 57.7° |
| H20 | C9 | N2 | H21 | 0.7° | 0.2° |
