VJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | N1 | sing | 1.47Å | 1.46Å | |
| C18 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | trip | 1.17Å | 1.18Å | |
| C7 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | O5 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | 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 | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C18 | 105.7° | 109.5° |
| C17 | C15 | C16 | 107.7° | 109.5° |
| C17 | C15 | C12 | 112.3° | 109.5° |
| C15 | C17 | H11 | 109.5° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| N1 | C18 | C15 | 108.2° | 109.5° |
| C18 | N1 | H1 | 109.5° | 111.0° |
| C18 | N1 | H2 | 109.4° | 111.0° |
| N1 | C18 | H22 | 109.8° | 109.5° |
| N1 | C18 | H23 | 109.8° | 109.5° |
| C18 | C15 | C16 | 112.5° | 109.5° |
| C18 | C15 | C12 | 107.5° | 109.5° |
| C15 | C18 | H22 | 109.8° | 109.4° |
| C15 | C18 | H23 | 109.8° | 109.5° |
| C16 | C15 | C12 | 111.1° | 109.4° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.5° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| C15 | C12 | C13 | 119.4° | 119.8° |
| C15 | C12 | C11 | 123.5° | 119.9° |
| C13 | C12 | C11 | 117.1° | 120.3° |
| C12 | C13 | C14 | 121.3° | 120.1° |
| C12 | C13 | H10 | 119.3° | 120.0° |
| C12 | C11 | C10 | 121.3° | 120.1° |
| C12 | C11 | H20 | 119.4° | 119.9° |
| C13 | C14 | C9 | 121.3° | 119.9° |
| C14 | C13 | H10 | 119.3° | 119.9° |
| C13 | C14 | H21 | 119.3° | 120.1° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H9 | 120.1° | 120.1° |
| C10 | C11 | H20 | 119.4° | 120.0° |
| C14 | C9 | C10 | 119.1° | 119.7° |
| C14 | C9 | C8 | 119.1° | 120.1° |
| C9 | C14 | H21 | 119.4° | 120.0° |
| C10 | C9 | C8 | 121.7° | 120.2° |
| C9 | C10 | H9 | 120.1° | 120.1° |
| C9 | C8 | C7 | 174.0° | 180.0° |
| C8 | C7 | C1 | 175.6° | 180.0° |
| C7 | C1 | O5 | 109.2° | 109.5° |
| C7 | C1 | C2 | 108.7° | 109.5° |
| C7 | C1 | H16 | 109.5° | 109.5° |
| O5 | C1 | C2 | 110.9° | 109.4° |
| C1 | O5 | C5 | 113.6° | 114.1° |
| O5 | C1 | H16 | 109.9° | 109.5° |
| C1 | C2 | O2 | 111.4° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.1° |
| C1 | C2 | H15 | 107.8° | 109.5° |
| C2 | C1 | H16 | 108.7° | 109.5° |
| O5 | C5 | C6 | 106.5° | 109.5° |
| O5 | C5 | C4 | 109.0° | 109.4° |
| O5 | C5 | H5 | 110.1° | 109.5° |
| O2 | C2 | C3 | 110.2° | 109.5° |
| O2 | C2 | H15 | 109.3° | 109.6° |
| C2 | O2 | H17 | 109.5° | 114.0° |
| C2 | C3 | C4 | 112.9° | 109.1° |
| C2 | C3 | O3 | 109.2° | 109.5° |
| C2 | C3 | H14 | 108.0° | 109.6° |
| C3 | C2 | H15 | 108.1° | 109.5° |
| O4 | C4 | C5 | 107.6° | 109.5° |
| O4 | C4 | C3 | 112.8° | 109.6° |
| O4 | C4 | H4 | 110.0° | 109.6° |
| C4 | O4 | H19 | 109.5° | 114.0° |
| C6 | C5 | C4 | 112.9° | 109.5° |
| C6 | C5 | H5 | 109.2° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C5 | C4 | C3 | 108.9° | 109.1° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C4 | C3 | O3 | 110.0° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C4 | C3 | H14 | 107.8° | 109.6° |
| O3 | C3 | H14 | 108.8° | 109.6° |
| C3 | O3 | H18 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | C6 | H7 | 109.5° | 109.6° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H11 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H26 | 109.4° | 109.4° |
| H25 | C16 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C18 | N1 | 164.3° | 60.0° |
| C17 | C15 | C18 | C16 | 117.2° | 120.0° |
| C17 | C15 | C18 | C12 | 120.1° | 120.0° |
| C17 | C15 | C16 | C12 | 123.3° | 120.0° |
| C17 | C15 | C12 | C13 | 38.4° | 60.0° |
| C17 | C15 | C12 | C11 | 142.8° | 120.0° |
| C15 | C17 | H11 | H12 | 120.0° | 120.0° |
| C15 | C17 | H11 | H13 | 120.0° | 120.1° |
| C15 | C17 | H12 | H13 | 120.0° | 120.0° |
| C17 | C15 | C18 | H22 | 75.9° | 60.0° |
| C17 | C15 | C18 | H23 | 44.5° | 180.0° |
| C17 | C15 | C16 | H24 | 180.0° | 180.0° |
| C17 | C15 | C16 | H25 | 60.0° | 60.0° |
| C17 | C15 | C16 | H26 | 60.0° | 60.0° |
| N1 | C18 | C15 | H22 | 119.8° | 120.0° |
| N1 | C18 | C15 | H23 | 119.8° | 120.0° |
| N1 | C18 | C15 | C16 | 47.1° | 60.0° |
| N1 | C18 | C15 | C12 | 75.6° | 180.0° |
| C18 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C18 | H22 | H23 | 120.6° | 120.0° |
| C18 | C15 | C16 | C12 | 120.6° | 120.0° |
| C18 | C15 | C12 | C13 | 77.4° | 180.0° |
| C18 | C15 | C12 | C11 | 101.4° | 0.0° |
| C15 | C18 | N1 | H1 | 180.0° | 179.9° |
| C15 | C18 | N1 | H2 | 60.0° | 56.0° |
| C18 | C15 | C17 | H11 | 180.0° | 180.0° |
| C18 | C15 | C17 | H12 | 60.0° | 60.0° |
| C18 | C15 | C17 | H13 | 60.0° | 60.0° |
| C15 | C18 | H22 | H23 | 120.6° | 120.0° |
| C18 | C15 | C16 | H24 | 63.9° | 60.0° |
| C18 | C15 | C16 | H25 | 176.1° | 60.0° |
| C18 | C15 | C16 | H26 | 56.0° | 180.0° |
| C16 | C15 | C12 | C13 | 159.1° | 60.0° |
| C16 | C15 | C12 | C11 | 22.1° | 120.0° |
| C16 | C15 | C17 | H11 | 59.6° | 59.9° |
| C16 | C15 | C17 | H12 | 179.6° | 60.0° |
| C16 | C15 | C17 | H13 | 60.4° | 180.0° |
| C16 | C15 | C18 | H22 | 166.9° | 180.0° |
| C16 | C15 | C18 | H23 | 72.7° | 60.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H26 | 120.0° | 120.1° |
| C15 | C16 | H25 | H26 | 120.0° | 120.1° |
| C15 | C12 | C13 | C11 | 178.9° | 180.0° |
| C15 | C12 | C13 | C14 | 179.5° | 179.7° |
| C15 | C12 | C11 | C10 | 179.8° | 180.0° |
| C15 | C12 | C13 | H10 | 0.5° | 0.2° |
| C12 | C15 | C17 | H11 | 63.1° | 60.0° |
| C12 | C15 | C17 | H12 | 56.9° | 180.0° |
| C12 | C15 | C17 | H13 | 177.0° | 60.0° |
| C15 | C12 | C11 | H20 | 0.2° | 0.0° |
| C12 | C15 | C18 | H22 | 44.2° | 60.0° |
| C12 | C15 | C18 | H23 | 164.6° | 59.9° |
| C12 | C15 | C16 | H24 | 56.7° | 60.0° |
| C12 | C15 | C16 | H25 | 63.3° | 180.0° |
| C12 | C15 | C16 | H26 | 176.7° | 60.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 1.0° | 0.0° |
| C12 | C13 | C14 | C9 | 0.5° | 0.5° |
| C13 | C12 | C11 | H20 | 179.0° | 180.0° |
| C12 | C13 | C14 | H21 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.3° |
| C12 | C11 | C10 | H20 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C12 | C11 | C10 | H9 | 179.6° | 179.8° |
| C11 | C12 | C13 | H10 | 179.4° | 179.8° |
| C13 | C14 | C9 | H21 | 180.0° | 179.4° |
| C13 | C14 | C9 | C10 | 1.1° | 0.5° |
| C13 | C14 | C9 | C8 | 175.8° | 179.5° |
| C11 | C10 | C9 | C14 | 0.7° | 0.2° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 176.2° | 179.8° |
| C14 | C9 | C10 | C8 | 176.9° | 180.0° |
| C14 | C9 | C8 | C7 | 69.5° | 75.1° |
| C14 | C9 | C10 | H9 | 179.3° | 180.0° |
| C9 | C14 | C13 | H10 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 107.4° | 104.9° |
| C9 | C10 | C11 | H20 | 179.7° | 180.0° |
| C10 | C9 | C14 | H21 | 178.9° | 179.9° |
| C9 | C8 | C7 | C1 | 25.0° | 148.9° |
| C8 | C9 | C10 | H9 | 3.8° | 0.0° |
| C8 | C9 | C14 | H21 | 4.2° | 0.1° |
| C8 | C7 | C1 | O5 | 124.2° | 136.0° |
| C8 | C7 | C1 | C2 | 3.1° | 104.0° |
| C8 | C7 | C1 | H16 | 115.5° | 16.0° |
| C7 | C1 | O5 | C2 | 119.7° | 120.0° |
| C7 | C1 | O5 | H16 | 120.1° | 120.1° |
| C7 | C1 | C2 | H16 | 119.1° | 120.0° |
| C7 | C1 | O5 | C5 | 178.3° | 178.9° |
| C7 | C1 | C2 | O2 | 66.6° | 62.5° |
| C7 | C1 | C2 | C3 | 170.9° | 177.6° |
| C7 | C1 | C2 | H15 | 53.2° | 57.7° |
| O5 | C1 | C2 | H16 | 120.9° | 119.9° |
| O5 | C1 | C2 | O2 | 173.4° | 177.5° |
| O5 | C1 | C2 | C3 | 50.9° | 57.6° |
| C1 | O5 | C5 | C6 | 175.4° | 178.8° |
| C1 | O5 | C5 | C4 | 62.5° | 61.2° |
| C1 | O5 | C5 | H5 | 57.1° | 58.8° |
| O5 | C1 | C2 | H15 | 66.8° | 62.3° |
| C2 | C1 | O5 | C5 | 58.6° | 61.1° |
| C1 | C2 | O2 | C3 | 122.4° | 119.7° |
| C1 | C2 | O2 | H15 | 119.0° | 120.2° |
| C1 | C2 | C3 | H15 | 117.4° | 119.9° |
| C1 | C2 | C3 | C4 | 51.2° | 57.0° |
| C1 | C2 | C3 | O3 | 173.9° | 176.8° |
| C1 | C2 | C3 | H14 | 67.9° | 62.9° |
| C1 | C2 | O2 | H17 | 180.0° | 60.4° |
| O5 | C5 | C4 | O4 | 63.9° | 62.3° |
| O5 | C5 | C6 | C4 | 119.6° | 119.9° |
| O5 | C5 | C6 | H5 | 118.9° | 120.0° |
| O5 | C5 | C4 | H5 | 120.3° | 120.0° |
| O5 | C5 | C4 | C3 | 58.6° | 57.6° |
| O5 | C5 | C4 | H4 | 177.0° | 177.5° |
| O5 | C5 | C6 | H6 | 180.0° | 179.9° |
| O5 | C5 | C6 | H7 | 60.0° | 60.0° |
| O5 | C5 | C6 | H8 | 60.0° | 60.0° |
| C5 | O5 | C1 | H16 | 61.6° | 58.8° |
| O2 | C2 | C3 | H15 | 119.3° | 120.2° |
| O2 | C2 | C3 | C4 | 174.4° | 176.9° |
| O2 | C2 | C3 | O3 | 62.8° | 63.3° |
| O2 | C2 | C3 | H14 | 55.3° | 56.9° |
| O2 | C2 | C1 | H16 | 52.5° | 57.5° |
| C2 | C3 | C4 | O4 | 64.0° | 62.9° |
| C2 | C3 | C4 | C5 | 55.3° | 57.0° |
| C2 | C3 | C4 | O3 | 122.3° | 119.9° |
| C2 | C3 | C4 | H14 | 119.2° | 120.0° |
| C2 | C3 | O3 | H14 | 117.6° | 120.2° |
| C2 | C3 | C4 | H4 | 173.7° | 176.9° |
| C3 | C2 | C1 | H16 | 70.0° | 62.4° |
| C3 | C2 | O2 | H17 | 57.6° | 180.0° |
| C2 | C3 | O3 | H18 | 180.0° | 60.4° |
| O4 | C4 | C5 | C6 | 54.2° | 57.7° |
| O4 | C4 | C5 | C3 | 122.5° | 119.9° |
| O4 | C4 | C5 | H4 | 119.1° | 120.2° |
| O4 | C4 | C3 | H4 | 122.3° | 120.2° |
| O4 | C4 | C3 | O3 | 58.3° | 56.9° |
| O4 | C4 | C5 | H5 | 175.8° | 177.7° |
| O4 | C4 | C3 | H14 | 176.8° | 177.1° |
| C6 | C5 | C4 | H5 | 121.6° | 120.1° |
| C6 | C5 | C4 | C3 | 176.7° | 177.6° |
| C6 | C5 | C4 | H4 | 64.8° | 62.5° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H8 | 120.0° | 119.9° |
| C5 | C6 | H7 | H8 | 120.0° | 120.0° |
| C5 | C4 | C3 | H4 | 118.4° | 119.9° |
| C5 | C4 | C3 | O3 | 177.6° | 176.9° |
| C4 | C5 | C6 | H6 | 60.4° | 60.0° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| C4 | C5 | C6 | H8 | 59.6° | 60.0° |
| C5 | C4 | C3 | H14 | 63.9° | 63.0° |
| C5 | C4 | O4 | H19 | 180.0° | 60.2° |
| C4 | C3 | O3 | H14 | 117.9° | 120.2° |
| C3 | C4 | C5 | H5 | 61.7° | 62.3° |
| C4 | C3 | C2 | H15 | 66.3° | 62.9° |
| C4 | C3 | O3 | H18 | 55.5° | 180.0° |
| C3 | C4 | O4 | H19 | 59.9° | 179.8° |
| O3 | C3 | C4 | H4 | 64.0° | 63.3° |
| O3 | C3 | C2 | H15 | 56.5° | 56.9° |
| H1 | N1 | C18 | H22 | 60.2° | 60.0° |
| H1 | N1 | C18 | H23 | 60.2° | 60.0° |
| H2 | N1 | C18 | H22 | 59.8° | 63.9° |
| H2 | N1 | C18 | H23 | 179.8° | 176.0° |
| H4 | C4 | C5 | H5 | 56.8° | 57.5° |
| H4 | C4 | C3 | H14 | 54.6° | 56.9° |
| H4 | C4 | O4 | H19 | 61.7° | 60.0° |
| H5 | C5 | C6 | H6 | 61.1° | 60.1° |
| H5 | C5 | C6 | H7 | 58.9° | 60.0° |
| H5 | C5 | C6 | H8 | 178.9° | 180.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | C11 | H20 | 0.4° | 0.2° |
| H10 | C13 | C14 | H21 | 0.4° | 0.6° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C3 | C2 | H15 | 174.6° | 177.1° |
| H14 | C3 | O3 | H18 | 62.4° | 59.8° |
| H15 | C2 | C1 | H16 | 172.4° | 177.7° |
| H15 | C2 | O2 | H17 | 61.0° | 59.8° |
| H24 | C16 | H25 | H26 | 120.0° | 119.9° |
