EFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C1 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| O14 | C2 | sing | 1.36Å | 1.34Å | |
| C4 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C15 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N13 | trip | 1.14Å | 1.14Å | |
| C12 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N6 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| O14 | H8 | sing | 0.97Å | 0.95Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 110.9° | 109.5° |
| C17 | C16 | C15 | 111.8° | 109.5° |
| C17 | C16 | H10 | 108.9° | 109.5° |
| C17 | C16 | H11 | 108.9° | 109.5° |
| C16 | C17 | H12 | 109.1° | 109.4° |
| C16 | C17 | H13 | 109.1° | 109.4° |
| C17 | C18 | C19 | 110.4° | 109.5° |
| C18 | C17 | H12 | 109.1° | 109.5° |
| C18 | C17 | H13 | 109.1° | 109.5° |
| C17 | C18 | H14 | 109.2° | 109.5° |
| C17 | C18 | H15 | 109.2° | 109.5° |
| C16 | C15 | C11 | 105.7° | 109.5° |
| C16 | C15 | C20 | 109.0° | 109.5° |
| C16 | C15 | H9 | 109.7° | 109.5° |
| C15 | C16 | H10 | 108.9° | 109.5° |
| C15 | C16 | H11 | 108.9° | 109.5° |
| C18 | C19 | C20 | 110.7° | 109.5° |
| C19 | C18 | H14 | 109.2° | 109.5° |
| C19 | C18 | H15 | 109.2° | 109.4° |
| C18 | C19 | H16 | 109.1° | 109.4° |
| C18 | C19 | H17 | 109.2° | 109.5° |
| C4 | C1 | C2 | 119.3° | 120.6° |
| C1 | C4 | C8 | 119.6° | 119.9° |
| C4 | C1 | H1 | 120.4° | 119.7° |
| C1 | C4 | H3 | 120.2° | 120.0° |
| C1 | C2 | O14 | 118.5° | 119.7° |
| C1 | C2 | C3 | 122.9° | 120.5° |
| C2 | C1 | H1 | 120.4° | 119.7° |
| O14 | C2 | C3 | 118.6° | 119.8° |
| C2 | O14 | H8 | 109.5° | 114.1° |
| C4 | C8 | C7 | 133.9° | 133.9° |
| C4 | C8 | C9 | 121.0° | 119.8° |
| C8 | C4 | H3 | 120.2° | 120.1° |
| C2 | C3 | C9 | 118.8° | 119.7° |
| C2 | C3 | H2 | 120.6° | 120.1° |
| C15 | C11 | C10 | 114.2° | 109.5° |
| C11 | C15 | C20 | 113.1° | 109.5° |
| C15 | C11 | H6 | 108.3° | 109.5° |
| C15 | C11 | H7 | 108.3° | 109.5° |
| C11 | C15 | H9 | 109.7° | 109.5° |
| C11 | C10 | C12 | 110.3° | 109.5° |
| C11 | C10 | C7 | 113.8° | 109.5° |
| C11 | C10 | H5 | 107.6° | 109.5° |
| C10 | C11 | H6 | 108.3° | 109.5° |
| C10 | C11 | H7 | 108.3° | 109.5° |
| C15 | C20 | C19 | 110.3° | 109.5° |
| C20 | C15 | H9 | 109.6° | 109.5° |
| C15 | C20 | H18 | 109.3° | 109.4° |
| C15 | C20 | H19 | 109.3° | 109.5° |
| C20 | C19 | H16 | 109.2° | 109.5° |
| C20 | C19 | H17 | 109.1° | 109.5° |
| C19 | C20 | H18 | 109.3° | 109.5° |
| C19 | C20 | H19 | 109.2° | 109.5° |
| C7 | C8 | C9 | 105.1° | 106.3° |
| C8 | C7 | C10 | 125.7° | 126.1° |
| C8 | C7 | N6 | 107.9° | 107.8° |
| C8 | C9 | C3 | 118.5° | 119.5° |
| C8 | C9 | N5 | 107.8° | 106.8° |
| C3 | C9 | N5 | 133.7° | 133.7° |
| C9 | C3 | H2 | 120.6° | 120.2° |
| N13 | C12 | C10 | 178.3° | 179.9° |
| C12 | C10 | C7 | 108.7° | 109.5° |
| C12 | C10 | H5 | 108.4° | 109.5° |
| C10 | C7 | N6 | 126.2° | 126.1° |
| C7 | C10 | H5 | 107.9° | 109.5° |
| C7 | N6 | N5 | 111.2° | 110.1° |
| C9 | N5 | N6 | 107.9° | 109.0° |
| C9 | N5 | H4 | 126.0° | 125.5° |
| N6 | N5 | H4 | 126.1° | 125.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H18 | C20 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H12 | 120.2° | 120.0° |
| C16 | C17 | C18 | H13 | 120.2° | 119.9° |
| C17 | C16 | C15 | H10 | 120.4° | 120.0° |
| C17 | C16 | C15 | H11 | 120.4° | 120.0° |
| C16 | C17 | C18 | C19 | 55.3° | 60.0° |
| C17 | C16 | C15 | C11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 58.2° | 60.0° |
| C17 | C16 | C15 | H9 | 61.8° | 60.0° |
| C17 | C16 | H10 | H11 | 118.9° | 120.0° |
| C16 | C17 | H12 | H13 | 119.3° | 119.9° |
| C16 | C17 | C18 | H14 | 175.5° | 180.0° |
| C16 | C17 | C18 | H15 | 64.8° | 60.0° |
| C18 | C17 | C16 | C15 | 57.1° | 60.0° |
| C17 | C18 | C19 | H14 | 120.1° | 120.0° |
| C17 | C18 | C19 | H15 | 120.1° | 120.0° |
| C17 | C18 | C19 | C20 | 56.4° | 60.0° |
| C18 | C17 | C16 | H10 | 63.2° | 180.0° |
| C18 | C17 | C16 | H11 | 177.5° | 60.0° |
| C18 | C17 | H12 | H13 | 119.3° | 120.1° |
| C17 | C18 | H14 | H15 | 119.6° | 120.0° |
| C17 | C18 | C19 | H16 | 63.8° | 60.0° |
| C17 | C18 | C19 | H17 | 176.5° | 179.9° |
| C16 | C15 | C11 | C20 | 119.2° | 120.0° |
| C16 | C15 | C11 | H9 | 118.2° | 120.0° |
| C16 | C15 | C11 | C10 | 175.6° | 65.0° |
| C16 | C15 | C20 | H9 | 120.0° | 120.0° |
| C16 | C15 | C20 | C19 | 58.4° | 60.0° |
| C16 | C15 | C11 | H6 | 63.8° | 55.0° |
| C16 | C15 | C11 | H7 | 54.8° | 175.0° |
| C15 | C16 | H10 | H11 | 118.9° | 120.0° |
| C15 | C16 | C17 | H12 | 63.1° | 60.0° |
| C15 | C16 | C17 | H13 | 177.3° | 180.0° |
| C16 | C15 | C20 | H18 | 61.7° | 60.0° |
| C16 | C15 | C20 | H19 | 178.5° | 180.0° |
| C18 | C19 | C20 | C15 | 58.5° | 60.0° |
| C18 | C19 | C20 | H16 | 120.2° | 119.9° |
| C18 | C19 | C20 | H17 | 120.2° | 120.1° |
| C19 | C18 | C17 | H12 | 64.8° | 60.0° |
| C19 | C18 | C17 | H13 | 175.6° | 179.9° |
| C19 | C18 | H14 | H15 | 119.6° | 119.9° |
| C18 | C19 | H16 | H17 | 119.5° | 120.0° |
| C18 | C19 | C20 | H18 | 61.7° | 60.0° |
| C18 | C19 | C20 | H19 | 178.6° | 180.0° |
| C4 | C1 | C2 | H1 | 180.0° | 179.7° |
| C4 | C1 | C2 | O14 | 177.5° | 180.0° |
| C1 | C4 | C8 | H3 | 180.0° | 180.0° |
| C4 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C4 | C8 | C7 | 179.0° | 180.0° |
| C1 | C4 | C8 | C9 | 0.9° | 0.0° |
| C1 | C2 | O14 | C3 | 177.0° | 180.0° |
| C2 | C1 | C4 | C8 | 1.0° | 0.0° |
| C1 | C2 | C3 | C9 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C4 | H3 | 179.0° | 180.0° |
| C1 | C2 | O14 | H8 | 180.0° | 90.0° |
| O14 | C2 | C3 | C9 | 177.0° | 180.0° |
| O14 | C2 | C1 | H1 | 2.5° | 0.3° |
| O14 | C2 | C3 | H2 | 3.0° | 0.0° |
| C4 | C8 | C7 | C9 | 179.9° | 180.0° |
| C4 | C8 | C9 | C3 | 0.4° | 0.0° |
| C4 | C8 | C7 | C10 | 1.5° | 0.0° |
| C4 | C8 | C7 | N6 | 178.0° | 179.9° |
| C4 | C8 | C9 | N5 | 179.4° | 180.0° |
| C8 | C4 | C1 | H1 | 179.0° | 179.7° |
| C2 | C3 | C9 | C8 | 0.0° | 0.0° |
| C2 | C3 | C9 | H2 | 180.0° | 180.0° |
| C2 | C3 | C9 | N5 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C3 | C2 | O14 | H8 | 3.0° | 90.0° |
| C15 | C11 | C10 | H6 | 120.7° | 120.0° |
| C15 | C11 | C10 | H7 | 120.7° | 120.0° |
| C11 | C15 | C20 | H9 | 122.7° | 120.0° |
| C11 | C15 | C20 | C19 | 175.7° | 180.0° |
| C15 | C11 | C10 | C12 | 102.7° | 65.0° |
| C15 | C11 | C10 | C7 | 134.9° | 175.0° |
| C15 | C11 | C10 | H5 | 15.4° | 55.0° |
| C15 | C11 | H6 | H7 | 117.8° | 120.0° |
| C11 | C15 | C16 | H10 | 59.6° | 60.0° |
| C11 | C15 | C16 | H11 | 59.6° | 60.0° |
| C11 | C15 | C20 | H18 | 55.5° | 59.9° |
| C11 | C15 | C20 | H19 | 64.2° | 60.0° |
| C10 | C11 | C15 | C20 | 65.3° | 175.0° |
| C11 | C10 | C7 | C8 | 56.3° | 119.9° |
| C11 | C10 | C12 | N13 | 164.6° | 136.3° |
| C11 | C10 | C12 | C7 | 125.4° | 120.0° |
| C11 | C10 | C12 | H5 | 117.6° | 120.0° |
| C11 | C10 | C7 | H5 | 119.4° | 120.0° |
| C11 | C10 | C7 | N6 | 127.8° | 60.0° |
| C10 | C11 | H6 | H7 | 117.8° | 120.0° |
| C10 | C11 | C15 | H9 | 57.4° | 55.0° |
| C15 | C20 | C19 | H18 | 120.1° | 120.0° |
| C15 | C20 | C19 | H19 | 120.1° | 120.0° |
| C20 | C15 | C11 | H6 | 55.4° | 65.0° |
| C20 | C15 | C11 | H7 | 174.0° | 55.0° |
| C20 | C15 | C16 | H10 | 62.2° | 180.0° |
| C20 | C15 | C16 | H11 | 178.5° | 60.0° |
| C15 | C20 | C19 | H16 | 61.7° | 60.0° |
| C15 | C20 | C19 | H17 | 178.6° | 179.9° |
| C15 | C20 | H18 | H19 | 119.7° | 119.9° |
| C19 | C20 | C15 | H9 | 61.6° | 60.0° |
| C20 | C19 | C18 | H14 | 176.5° | 180.0° |
| C20 | C19 | C18 | H15 | 63.8° | 60.0° |
| C20 | C19 | H16 | H17 | 119.4° | 120.0° |
| C19 | C20 | H18 | H19 | 119.6° | 120.0° |
| C7 | C8 | C9 | C3 | 179.5° | 180.0° |
| C8 | C7 | C10 | C12 | 67.0° | 120.1° |
| C8 | C7 | C10 | N6 | 175.9° | 179.9° |
| C7 | C8 | C9 | N5 | 0.7° | 0.0° |
| C8 | C7 | N6 | N5 | 2.8° | 0.1° |
| C7 | C8 | C4 | H3 | 1.0° | 0.0° |
| C8 | C7 | C10 | H5 | 175.7° | 0.1° |
| C8 | C9 | C3 | N5 | 179.7° | 180.0° |
| C9 | C8 | C7 | C10 | 178.6° | 180.0° |
| C9 | C8 | C7 | N6 | 2.1° | 0.1° |
| C8 | C9 | N5 | N6 | 0.9° | 0.0° |
| C8 | C9 | C3 | H2 | 180.0° | 180.0° |
| C9 | C8 | C4 | H3 | 179.1° | 180.0° |
| C8 | C9 | N5 | H4 | 179.1° | 180.0° |
| C3 | C9 | N5 | N6 | 178.9° | 180.0° |
| C3 | C9 | N5 | H4 | 1.2° | 0.0° |
| N13 | C12 | C10 | C7 | 70.1° | 103.7° |
| N13 | C12 | C10 | H5 | 47.0° | 16.3° |
| C12 | C10 | C7 | H5 | 117.4° | 120.1° |
| C12 | C10 | C7 | N6 | 108.9° | 60.0° |
| C12 | C10 | C11 | H6 | 18.0° | 174.9° |
| C12 | C10 | C11 | H7 | 136.6° | 55.0° |
| C10 | C7 | N6 | N5 | 179.2° | 180.0° |
| C7 | C10 | C11 | H6 | 104.4° | 55.0° |
| C7 | C10 | C11 | H7 | 14.2° | 65.0° |
| C7 | N6 | N5 | C9 | 2.3° | 0.1° |
| C7 | N6 | N5 | H4 | 177.6° | 179.9° |
| N6 | C7 | C10 | H5 | 8.5° | 179.9° |
| C9 | N5 | N6 | H4 | 180.0° | 180.0° |
| N5 | C9 | C3 | H2 | 0.3° | 0.0° |
| H1 | C1 | C4 | H3 | 1.0° | 0.3° |
| H5 | C10 | C11 | H6 | 136.0° | 65.0° |
| H5 | C10 | C11 | H7 | 105.4° | 175.0° |
| H6 | C11 | C15 | H9 | 178.0° | 175.0° |
| H7 | C11 | C15 | H9 | 63.4° | 65.0° |
| H9 | C15 | C16 | H10 | 177.9° | 60.0° |
| H9 | C15 | C16 | H11 | 58.6° | 180.0° |
| H9 | C15 | C20 | H18 | 178.3° | 179.9° |
| H9 | C15 | C20 | H19 | 58.5° | 60.0° |
| H10 | C16 | C17 | H12 | 176.6° | 60.0° |
| H10 | C16 | C17 | H13 | 57.0° | 60.0° |
| H11 | C16 | C17 | H12 | 57.3° | 180.0° |
| H11 | C16 | C17 | H13 | 62.3° | 60.0° |
| H12 | C17 | C18 | H14 | 55.3° | 60.1° |
| H12 | C17 | C18 | H15 | 175.0° | 179.9° |
| H13 | C17 | C18 | H14 | 64.3° | 60.0° |
| H13 | C17 | C18 | H15 | 55.4° | 59.9° |
| H14 | C18 | C19 | H16 | 56.4° | 60.1° |
| H14 | C18 | C19 | H17 | 63.3° | 59.9° |
| H15 | C18 | C19 | H16 | 176.1° | NaN° |
| H15 | C18 | C19 | H17 | 56.4° | 60.0° |
| H16 | C19 | C20 | H18 | 178.2° | 180.0° |
| H16 | C19 | C20 | H19 | 58.4° | 60.0° |
| H17 | C19 | C20 | H18 | 58.5° | 60.1° |
| H17 | C19 | C20 | H19 | 61.2° | 59.9° |
