8D7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C7 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | O | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| O1 | C13 | sing | 1.43Å | 1.43Å | |
| O | C8 | sing | 1.36Å | 1.38Å | |
| C16 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C | H28 | sing | 1.09Å | 1.10Å | |
| C | H29 | sing | 1.09Å | 1.10Å | |
| C | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.7° | 109.5° |
| C | C1 | H26 | 108.4° | 109.5° |
| C | C1 | H27 | 108.4° | 109.5° |
| C1 | C | H28 | 109.5° | 109.5° |
| C1 | C | H29 | 109.5° | 109.5° |
| C1 | C | H30 | 109.5° | 109.4° |
| C1 | C2 | C3 | 114.8° | 109.5° |
| C1 | C2 | H24 | 108.1° | 109.5° |
| C1 | C2 | H25 | 108.1° | 109.5° |
| C2 | C1 | H26 | 108.4° | 109.4° |
| C2 | C1 | H27 | 108.4° | 109.4° |
| C2 | C3 | C7 | 109.7° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.5° |
| C2 | C3 | H21 | 107.3° | 109.5° |
| C3 | C2 | H24 | 108.1° | 109.5° |
| C3 | C2 | H25 | 108.1° | 109.5° |
| C7 | C3 | C4 | 113.9° | 109.4° |
| C3 | C7 | O | 108.1° | 109.5° |
| C3 | C7 | H3 | 109.8° | 109.5° |
| C3 | C7 | H4 | 109.8° | 109.5° |
| C7 | C3 | H21 | 107.6° | 109.5° |
| C3 | C4 | C5 | 115.7° | 109.4° |
| C4 | C3 | H21 | 107.3° | 109.4° |
| C3 | C4 | H22 | 107.9° | 109.5° |
| C3 | C4 | H23 | 107.9° | 109.5° |
| N | C15 | C14 | 114.3° | 109.5° |
| N | C15 | H14 | 108.3° | 109.4° |
| N | C15 | H15 | 108.2° | 109.4° |
| C15 | N | H16 | 109.5° | 111.0° |
| C15 | N | H17 | 109.5° | 111.0° |
| C4 | C5 | C6 | 112.4° | 109.4° |
| C4 | C5 | H8 | 108.7° | 109.4° |
| C4 | C5 | H9 | 108.7° | 109.5° |
| C5 | C4 | H22 | 107.9° | 109.4° |
| C5 | C4 | H23 | 107.9° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.5° |
| C6 | C5 | H8 | 108.7° | 109.5° |
| C6 | C5 | H9 | 108.8° | 109.5° |
| C7 | O | C8 | 122.5° | 117.0° |
| O | C7 | H3 | 109.8° | 109.5° |
| O | C7 | H4 | 109.8° | 109.5° |
| C15 | C14 | C13 | 110.6° | 109.5° |
| C15 | C14 | H12 | 109.2° | 109.5° |
| C15 | C14 | H13 | 109.2° | 109.5° |
| C14 | C15 | H14 | 108.2° | 109.5° |
| C14 | C15 | H15 | 108.2° | 109.5° |
| C14 | C13 | O1 | 105.1° | 109.4° |
| C14 | C13 | C12 | 110.6° | 109.5° |
| C14 | C13 | H11 | 108.9° | 109.5° |
| C13 | C14 | H12 | 109.2° | 109.4° |
| C13 | C14 | H13 | 109.2° | 109.5° |
| O1 | C13 | C12 | 112.9° | 109.5° |
| C13 | O1 | H10 | 109.5° | 114.0° |
| O1 | C13 | H11 | 110.3° | 109.5° |
| O | C8 | C16 | 121.6° | 120.1° |
| O | C8 | C9 | 118.2° | 120.1° |
| C8 | C16 | C12 | 120.2° | 120.0° |
| C16 | C8 | C9 | 120.2° | 119.9° |
| C8 | C16 | H1 | 119.9° | 120.0° |
| C16 | C12 | C13 | 123.1° | 120.0° |
| C16 | C12 | C11 | 118.4° | 120.0° |
| C12 | C16 | H1 | 119.9° | 120.0° |
| C13 | C12 | C11 | 118.4° | 120.0° |
| C12 | C13 | H11 | 108.9° | 109.5° |
| C8 | C9 | C10 | 119.3° | 119.9° |
| C8 | C9 | H20 | 120.4° | 120.0° |
| C12 | C11 | C10 | 121.1° | 120.1° |
| C12 | C11 | H19 | 119.4° | 119.9° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H2 | 119.7° | 119.9° |
| C10 | C9 | H20 | 120.3° | 120.0° |
| C11 | C10 | H2 | 119.7° | 120.0° |
| C10 | C11 | H19 | 119.5° | 120.0° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.4° | 109.4° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | N | H17 | 109.4° | 111.0° |
| H22 | C4 | H23 | 109.5° | 109.5° |
| H24 | C2 | H25 | 109.5° | 109.5° |
| H26 | C1 | H27 | 109.5° | 109.5° |
| H28 | C | H29 | 109.4° | 109.5° |
| H28 | C | H30 | 109.4° | 109.5° |
| H29 | C | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H26 | 120.6° | 120.0° |
| C | C1 | C2 | H27 | 120.7° | 120.1° |
| C | C1 | C2 | C3 | 174.9° | 174.8° |
| C | C1 | C2 | H24 | 54.1° | 54.8° |
| C | C1 | C2 | H25 | 64.3° | 65.2° |
| C | C1 | H26 | H27 | 118.1° | 120.1° |
| C1 | C | H28 | H29 | 120.0° | 120.0° |
| C1 | C | H28 | H30 | 120.0° | 120.0° |
| C1 | C | H29 | H30 | 120.0° | 120.0° |
| C1 | C2 | C3 | H24 | 120.8° | 120.0° |
| C1 | C2 | C3 | H25 | 120.8° | 120.0° |
| C1 | C2 | C3 | C7 | 178.9° | 65.7° |
| C1 | C2 | C3 | C4 | 52.2° | 174.4° |
| C1 | C2 | C3 | H21 | 64.5° | 54.4° |
| C1 | C2 | H24 | H25 | 117.6° | 120.0° |
| C2 | C1 | H26 | H27 | 118.0° | 119.9° |
| C2 | C1 | C | H28 | 180.0° | 60.0° |
| C2 | C1 | C | H29 | 60.0° | 60.0° |
| C2 | C1 | C | H30 | 60.0° | 180.0° |
| C2 | C3 | C7 | C4 | 124.9° | 120.0° |
| C2 | C3 | C7 | H21 | 116.4° | 120.1° |
| C2 | C3 | C4 | H21 | 116.8° | 120.0° |
| C2 | C3 | C4 | C5 | 177.1° | 65.8° |
| C2 | C3 | C7 | O | 75.4° | 175.0° |
| C2 | C3 | C7 | H3 | 164.8° | 64.9° |
| C2 | C3 | C7 | H4 | 44.3° | 55.0° |
| C2 | C3 | C4 | H22 | 62.0° | 54.2° |
| C2 | C3 | C4 | H23 | 56.2° | 174.2° |
| C3 | C2 | H24 | H25 | 117.6° | 120.0° |
| C3 | C2 | C1 | H26 | 64.5° | 65.2° |
| C3 | C2 | C1 | H27 | 54.2° | 54.8° |
| C7 | C3 | C4 | H21 | 119.0° | 120.0° |
| C7 | C3 | C4 | C5 | 58.6° | 174.2° |
| C3 | C7 | O | H3 | 119.8° | 120.0° |
| C3 | C7 | O | H4 | 119.8° | 120.0° |
| C3 | C7 | O | C8 | 179.8° | 180.0° |
| C3 | C7 | H3 | H4 | 120.6° | 120.0° |
| C7 | C3 | C4 | H22 | 62.3° | 65.8° |
| C7 | C3 | C4 | H23 | 179.5° | 54.2° |
| C7 | C3 | C2 | H24 | 60.3° | 174.3° |
| C7 | C3 | C2 | H25 | 58.1° | 54.3° |
| C3 | C4 | C5 | H22 | 120.9° | 120.0° |
| C3 | C4 | C5 | H23 | 120.9° | 120.0° |
| C3 | C4 | C5 | C6 | 170.5° | 174.8° |
| C4 | C3 | C7 | O | 49.4° | 65.0° |
| C4 | C3 | C7 | H3 | 70.4° | 55.0° |
| C4 | C3 | C7 | H4 | 169.2° | 175.0° |
| C3 | C4 | C5 | H8 | 50.0° | 54.8° |
| C3 | C4 | C5 | H9 | 69.1° | 65.2° |
| C3 | C4 | H22 | H23 | 117.2° | 120.0° |
| C4 | C3 | C2 | H24 | 173.0° | 54.4° |
| C4 | C3 | C2 | H25 | 68.6° | 65.6° |
| N | C15 | C14 | H14 | 120.7° | 120.0° |
| N | C15 | C14 | H15 | 120.7° | 120.0° |
| N | C15 | C14 | C13 | 68.5° | 180.0° |
| N | C15 | C14 | H12 | 51.7° | 60.0° |
| N | C15 | C14 | H13 | 171.4° | 60.0° |
| N | C15 | H14 | H15 | 117.8° | 119.9° |
| C15 | N | H16 | H17 | 120.0° | 124.0° |
| C4 | C5 | C6 | H8 | 120.4° | 119.9° |
| C4 | C5 | C6 | H9 | 120.4° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 60.0° | 60.0° |
| C4 | C5 | C6 | H7 | 60.0° | 60.1° |
| C4 | C5 | H8 | H9 | 118.6° | 120.0° |
| C5 | C4 | C3 | H21 | 60.4° | 54.3° |
| C5 | C4 | H22 | H23 | 117.2° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | C5 | H8 | H9 | 118.7° | 120.0° |
| C6 | C5 | C4 | H22 | 68.6° | 65.2° |
| C6 | C5 | C4 | H23 | 49.6° | 54.8° |
| C7 | O | C8 | C16 | 1.5° | 180.0° |
| C7 | O | C8 | C9 | 177.5° | 0.0° |
| O | C7 | H3 | H4 | 120.7° | 120.0° |
| O | C7 | C3 | H21 | 168.2° | 54.9° |
| C15 | C14 | C13 | H12 | 120.2° | 120.0° |
| C15 | C14 | C13 | H13 | 120.1° | 120.0° |
| C15 | C14 | C13 | O1 | 63.2° | 65.0° |
| C15 | C14 | C13 | C12 | 174.6° | 175.0° |
| C15 | C14 | C13 | H11 | 55.0° | 55.0° |
| C15 | C14 | H12 | H13 | 119.5° | 120.1° |
| C14 | C15 | H14 | H15 | 117.8° | 120.1° |
| C14 | C15 | N | H16 | 180.0° | 56.0° |
| C14 | C15 | N | H17 | 60.0° | 180.0° |
| C14 | C13 | O1 | C12 | 120.6° | 120.0° |
| C14 | C13 | O1 | H11 | 117.2° | 120.0° |
| C14 | C13 | C12 | C16 | 45.6° | 100.0° |
| C14 | C13 | C12 | H11 | 119.6° | 120.0° |
| C14 | C13 | C12 | C11 | 136.7° | 79.9° |
| C14 | C13 | O1 | H10 | 180.0° | 60.0° |
| C13 | C14 | H12 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | H14 | 170.8° | 60.1° |
| C13 | C14 | C15 | H15 | 52.2° | 60.0° |
| O1 | C13 | C12 | C16 | 71.9° | 140.0° |
| O1 | C13 | C12 | H11 | 122.9° | 120.0° |
| O1 | C13 | C12 | C11 | 105.9° | 40.0° |
| O1 | C13 | C14 | H12 | 56.9° | 175.0° |
| O1 | C13 | C14 | H13 | 176.6° | 55.0° |
| O | C8 | C16 | C9 | 179.0° | 179.9° |
| O | C8 | C16 | C12 | 179.5° | 180.0° |
| O | C8 | C9 | C10 | 179.7° | 179.9° |
| O | C8 | C16 | H1 | 0.5° | 0.3° |
| C8 | O | C7 | H3 | 60.5° | 60.0° |
| C8 | O | C7 | H4 | 60.0° | 60.0° |
| O | C8 | C9 | H20 | 0.3° | 0.1° |
| C8 | C16 | C12 | H1 | 180.0° | 179.7° |
| C8 | C16 | C12 | C13 | 178.4° | 180.0° |
| C8 | C16 | C12 | C11 | 0.7° | 0.1° |
| C16 | C8 | C9 | C10 | 1.3° | 0.0° |
| C16 | C8 | C9 | H20 | 178.7° | 180.0° |
| C16 | C12 | C13 | C11 | 177.7° | 179.9° |
| C12 | C16 | C8 | C9 | 0.4° | 0.0° |
| C16 | C12 | C11 | C10 | 1.0° | 0.0° |
| C16 | C12 | C13 | H11 | 165.2° | 20.0° |
| C16 | C12 | C11 | H19 | 179.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.9° | 180.0° |
| C13 | C12 | C16 | H1 | 1.6° | 0.3° |
| C12 | C13 | O1 | H10 | 59.3° | 60.0° |
| C12 | C13 | C14 | H12 | 65.2° | 55.0° |
| C12 | C13 | C14 | H13 | 54.5° | 65.0° |
| C13 | C12 | C11 | H19 | 1.1° | 0.1° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | C8 | C16 | H1 | 179.5° | 179.7° |
| C8 | C9 | C10 | H2 | 179.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H19 | 180.0° | 179.9° |
| C11 | C12 | C16 | H1 | 179.3° | 179.7° |
| C12 | C11 | C10 | H2 | 179.8° | 180.0° |
| C11 | C12 | C13 | H11 | 17.1° | 160.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.9° |
| C9 | C10 | C11 | H19 | 179.8° | 179.9° |
| C11 | C10 | C9 | H20 | 179.1° | 179.9° |
| H2 | C10 | C11 | H19 | 0.2° | 0.0° |
| H2 | C10 | C9 | H20 | 1.0° | 0.0° |
| H3 | C7 | C3 | H21 | 48.4° | 175.0° |
| H4 | C7 | C3 | H21 | 72.0° | 65.1° |
| H5 | C6 | H6 | H7 | 119.9° | 120.0° |
| H5 | C6 | C5 | H8 | 59.6° | 60.1° |
| H5 | C6 | C5 | H9 | 59.6° | 60.0° |
| H6 | C6 | C5 | H8 | 179.6° | 60.0° |
| H6 | C6 | C5 | H9 | 60.5° | 180.0° |
| H7 | C6 | C5 | H8 | 60.4° | 180.0° |
| H7 | C6 | C5 | H9 | 179.5° | 60.0° |
| H8 | C5 | C4 | H22 | 170.9° | 174.8° |
| H8 | C5 | C4 | H23 | 70.9° | 65.2° |
| H9 | C5 | C4 | H22 | 51.8° | 54.8° |
| H9 | C5 | C4 | H23 | 170.0° | 174.8° |
| H10 | O1 | C13 | H11 | 62.8° | 180.0° |
| H11 | C13 | C14 | H12 | 175.1° | 65.0° |
| H11 | C13 | C14 | H13 | 65.2° | 175.0° |
| H12 | C14 | C15 | H14 | 69.1° | 180.0° |
| H12 | C14 | C15 | H15 | 172.4° | 60.0° |
| H13 | C14 | C15 | H14 | 50.6° | 59.9° |
| H13 | C14 | C15 | H15 | 67.9° | 180.0° |
| H14 | C15 | N | H16 | 59.3° | 64.0° |
| H14 | C15 | N | H17 | 60.7° | 60.0° |
| H15 | C15 | N | H16 | 59.3° | 176.0° |
| H15 | C15 | N | H17 | 179.3° | 59.9° |
| H21 | C3 | C4 | H22 | 178.8° | 174.2° |
| H21 | C3 | C4 | H23 | 60.6° | 65.8° |
| H21 | C3 | C2 | H24 | 56.2° | 65.6° |
| H21 | C3 | C2 | H25 | 174.7° | 174.4° |
| H24 | C2 | C1 | H26 | 174.7° | 174.8° |
| H24 | C2 | C1 | H27 | 66.5° | 65.2° |
| H25 | C2 | C1 | H26 | 56.3° | 54.8° |
| H25 | C2 | C1 | H27 | 175.0° | 174.8° |
| H26 | C1 | C | H28 | 59.4° | 180.0° |
| H26 | C1 | C | H29 | 60.6° | 60.0° |
| H26 | C1 | C | H30 | 179.4° | 60.0° |
| H27 | C1 | C | H28 | 59.3° | 60.0° |
| H27 | C1 | C | H29 | 179.3° | 180.0° |
| H27 | C1 | C | H30 | 60.7° | 60.0° |
| H28 | C | H29 | H30 | 119.9° | 120.0° |
