963
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | N | sing | 1.48Å | 1.48Å | |
| C18 | N1 | sing | 1.46Å | 1.46Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| N | C8 | sing | 1.35Å | 1.37Å | |
| N | C9 | sing | 1.48Å | 1.48Å | |
| O3 | C8 | doub | 1.22Å | 1.22Å | |
| N1 | C19 | sing | 1.34Å | 1.33Å | |
| C8 | C3 | sing | 1.48Å | 1.50Å | |
| C9 | C19 | sing | 1.51Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.43Å | |
| C19 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.37Å | |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 120.0° | 119.7° |
| C14 | C13 | C12 | 120.0° | 119.9° |
| C13 | C14 | H12 | 120.0° | 120.2° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.9° | 120.4° |
| C14 | C15 | H11 | 119.5° | 119.7° |
| C15 | C14 | H12 | 120.0° | 120.1° |
| C13 | C12 | C11 | 121.0° | 120.5° |
| C12 | C13 | H13 | 120.0° | 120.1° |
| C13 | C12 | H14 | 119.5° | 119.7° |
| C15 | C16 | C11 | 119.1° | 119.9° |
| C15 | C16 | C17 | 119.3° | 117.8° |
| C16 | C15 | H11 | 119.6° | 119.8° |
| C12 | C11 | C16 | 119.0° | 119.6° |
| C12 | C11 | C10 | 119.7° | 117.7° |
| C11 | C12 | H14 | 119.5° | 119.8° |
| C11 | C16 | C17 | 121.6° | 122.3° |
| C16 | C11 | C10 | 121.2° | 122.8° |
| C16 | C17 | C18 | 104.9° | 108.7° |
| C16 | C17 | N | 110.3° | 108.7° |
| C16 | C17 | H6 | 110.8° | 110.5° |
| C11 | C10 | C9 | 112.4° | 110.4° |
| C11 | C10 | H4 | 108.7° | 109.3° |
| C11 | C10 | H5 | 108.7° | 109.1° |
| C18 | C17 | N | 108.6° | 107.2° |
| C17 | C18 | N1 | 111.0° | 110.2° |
| C18 | C17 | H6 | 110.7° | 110.6° |
| C17 | C18 | H7 | 109.1° | 109.4° |
| C17 | C18 | H8 | 109.1° | 109.3° |
| C17 | N | C8 | 121.1° | 122.8° |
| C17 | N | C9 | 112.9° | 114.4° |
| N | C17 | H6 | 111.4° | 111.0° |
| C18 | N1 | C19 | 129.2° | 124.4° |
| N1 | C18 | H7 | 109.1° | 109.4° |
| N1 | C18 | H8 | 109.1° | 109.4° |
| C18 | N1 | H10 | 115.4° | 117.8° |
| C10 | C9 | N | 108.3° | 106.9° |
| C10 | C9 | C19 | 105.6° | 109.1° |
| C9 | C10 | H4 | 108.7° | 109.3° |
| C9 | C10 | H5 | 108.7° | 109.3° |
| C10 | C9 | H9 | 109.4° | 110.7° |
| C8 | N | C9 | 125.2° | 122.8° |
| N | C8 | O3 | 121.6° | 120.0° |
| N | C8 | C3 | 119.5° | 120.0° |
| N | C9 | C19 | 113.3° | 108.3° |
| N | C9 | H9 | 110.2° | 111.2° |
| O3 | C8 | C3 | 118.9° | 120.0° |
| N1 | C19 | C9 | 116.0° | 123.0° |
| N1 | C19 | O4 | 122.6° | 118.5° |
| C19 | N1 | H10 | 115.4° | 117.8° |
| C8 | C3 | C4 | 120.7° | 120.0° |
| C8 | C3 | C2 | 119.1° | 120.0° |
| C9 | C19 | O4 | 121.4° | 118.5° |
| C19 | C9 | H9 | 109.7° | 110.6° |
| C7 | O2 | C5 | 117.8° | 117.0° |
| O2 | C7 | H1 | 109.5° | 109.4° |
| O2 | C7 | H2 | 109.5° | 109.5° |
| O2 | C7 | H3 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.0° | 119.9° |
| C4 | C3 | C2 | 120.0° | 119.9° |
| C3 | C4 | H16 | 120.0° | 120.1° |
| C4 | C5 | O2 | 124.8° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | H16 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H15 | 120.0° | 120.0° |
| O2 | C5 | C6 | 114.5° | 119.9° |
| C5 | C6 | C1 | 118.9° | 120.1° |
| C5 | C6 | O1 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | O | 125.0° | 120.0° |
| C1 | C2 | H15 | 120.0° | 120.1° |
| C1 | C6 | O1 | 120.9° | 119.9° |
| C6 | C1 | O | 114.6° | 119.9° |
| C6 | O1 | H17 | 109.5° | 114.0° |
| C1 | O | C | 118.0° | 117.0° |
| O | C | H18 | 109.5° | 109.5° |
| O | C | H19 | 109.5° | 109.5° |
| O | C | H20 | 109.4° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.3° |
| H7 | C18 | H8 | 109.5° | 109.3° |
| H18 | C | H19 | 109.5° | 109.4° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.1° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | H11 | 179.5° | 180.0° |
| C14 | C13 | C12 | H14 | 179.6° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.2° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.5° | 0.2° |
| C14 | C15 | C16 | C17 | 177.6° | 179.7° |
| C15 | C14 | C13 | H13 | 179.4° | 179.9° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.4° | 0.3° |
| C13 | C12 | C11 | C10 | 179.9° | 179.7° |
| C12 | C13 | C14 | H12 | 179.4° | 179.9° |
| C15 | C16 | C11 | C12 | 1.4° | 0.4° |
| C15 | C16 | C11 | C17 | 177.1° | 179.9° |
| C15 | C16 | C11 | C10 | 179.9° | 179.6° |
| C15 | C16 | C17 | C18 | 79.5° | 78.2° |
| C15 | C16 | C17 | N | 163.7° | 165.4° |
| C15 | C16 | C17 | H6 | 39.9° | 43.3° |
| C16 | C15 | C14 | H12 | 179.5° | 180.0° |
| C12 | C11 | C16 | C10 | 178.5° | 180.0° |
| C12 | C11 | C16 | C17 | 178.5° | 179.5° |
| C12 | C11 | C10 | C9 | 164.5° | 161.6° |
| C12 | C11 | C10 | H4 | 75.1° | 78.0° |
| C12 | C11 | C10 | H5 | 44.0° | 41.5° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| C11 | C16 | C17 | C18 | 97.5° | 101.7° |
| C11 | C16 | C17 | N | 19.2° | 14.7° |
| C16 | C11 | C10 | C9 | 17.1° | 18.4° |
| C16 | C11 | C10 | H4 | 103.4° | 101.9° |
| C16 | C11 | C10 | H5 | 137.5° | 138.6° |
| C11 | C16 | C17 | H6 | 143.0° | 136.8° |
| C11 | C16 | C15 | H11 | 179.5° | 179.8° |
| C16 | C11 | C12 | H14 | 178.6° | 179.8° |
| C17 | C16 | C11 | C10 | 3.0° | 0.5° |
| C16 | C17 | C18 | N | 117.9° | 117.3° |
| C16 | C17 | C18 | H6 | 119.5° | 121.5° |
| C16 | C17 | N | H6 | 123.5° | 121.8° |
| C16 | C17 | C18 | N1 | 74.8° | 68.3° |
| C16 | C17 | N | C8 | 137.4° | 129.7° |
| C16 | C17 | N | C9 | 52.0° | 50.3° |
| C16 | C17 | C18 | H7 | 45.5° | 52.0° |
| C16 | C17 | C18 | H8 | 165.0° | 171.5° |
| C17 | C16 | C15 | H11 | 2.4° | 0.4° |
| C11 | C10 | C9 | H4 | 120.5° | 120.3° |
| C11 | C10 | C9 | H5 | 120.4° | 120.1° |
| C11 | C10 | C9 | N | 46.8° | 49.1° |
| C11 | C10 | C9 | C19 | 74.9° | 67.8° |
| C11 | C10 | H4 | H5 | 118.6° | 119.4° |
| C11 | C10 | C9 | H9 | 167.1° | 170.3° |
| C10 | C11 | C12 | H14 | 0.1° | 0.2° |
| C18 | C17 | N | H6 | 122.1° | 120.9° |
| C17 | C18 | N1 | H7 | 120.2° | 120.2° |
| C17 | C18 | N1 | H8 | 120.2° | 120.1° |
| C18 | C17 | N | C8 | 108.3° | 113.0° |
| C18 | C17 | N | C9 | 62.3° | 67.0° |
| C17 | C18 | N1 | C19 | 15.2° | 20.1° |
| C17 | C18 | H7 | H8 | 119.3° | 119.6° |
| C17 | C18 | N1 | H10 | 164.8° | 159.8° |
| N | C17 | C18 | N1 | 43.1° | 49.0° |
| C17 | N | C9 | C10 | 67.3° | 69.7° |
| C17 | N | C8 | C9 | 169.4° | 180.0° |
| C17 | N | C8 | O3 | 9.5° | 4.0° |
| C17 | N | C8 | C3 | 169.3° | 175.9° |
| C17 | N | C9 | C19 | 49.5° | 47.7° |
| N | C17 | C18 | H7 | 163.3° | 169.2° |
| N | C17 | C18 | H8 | 77.1° | 71.2° |
| C17 | N | C9 | H9 | 172.9° | 169.4° |
| C18 | N1 | C19 | H10 | 180.0° | 179.9° |
| C18 | N1 | C19 | C9 | 1.9° | 2.3° |
| C18 | N1 | C19 | O4 | 179.1° | 177.6° |
| N1 | C18 | C17 | H6 | 165.7° | 170.2° |
| N1 | C18 | H7 | H8 | 119.4° | 119.7° |
| C10 | C9 | N | C8 | 122.5° | 110.4° |
| C10 | C9 | N | C19 | 116.9° | 117.4° |
| C10 | C9 | N | H9 | 119.7° | 120.9° |
| C10 | C9 | C19 | N1 | 100.5° | 101.5° |
| C10 | C9 | C19 | H9 | 117.9° | 122.0° |
| C10 | C9 | C19 | O4 | 78.6° | 78.6° |
| C9 | C10 | H4 | H5 | 118.6° | 119.7° |
| N | C8 | O3 | C3 | 178.8° | 180.0° |
| C8 | N | C9 | C19 | 120.6° | 132.3° |
| N | C8 | C3 | C4 | 52.1° | 45.2° |
| N | C8 | C3 | C2 | 133.2° | 135.0° |
| C8 | N | C17 | H6 | 13.9° | 7.9° |
| C8 | N | C9 | H9 | 2.8° | 10.6° |
| C9 | N | C8 | O3 | 159.9° | 176.0° |
| N | C9 | C19 | N1 | 18.0° | 14.4° |
| C9 | N | C8 | C3 | 21.3° | 4.0° |
| N | C9 | C19 | H9 | 123.7° | 122.1° |
| N | C9 | C19 | O4 | 163.0° | 165.5° |
| N | C9 | C10 | H4 | 73.6° | 71.2° |
| N | C9 | C10 | H5 | 167.3° | 169.1° |
| C9 | N | C17 | H6 | 175.5° | 172.1° |
| O3 | C8 | C3 | C4 | 126.8° | 134.8° |
| O3 | C8 | C3 | C2 | 48.0° | 44.9° |
| N1 | C19 | C9 | O4 | 179.0° | 179.9° |
| C19 | N1 | C18 | H7 | 135.4° | 140.4° |
| C19 | N1 | C18 | H8 | 105.0° | 100.0° |
| N1 | C19 | C9 | H9 | 141.7° | 136.6° |
| C8 | C3 | C4 | C2 | 174.7° | 179.7° |
| C8 | C3 | C4 | C5 | 178.6° | 179.7° |
| C8 | C3 | C2 | C1 | 177.7° | 180.0° |
| C8 | C3 | C2 | H15 | 2.3° | 0.1° |
| C8 | C3 | C4 | H16 | 1.4° | 0.3° |
| C19 | C9 | C10 | H4 | 164.7° | 171.9° |
| C19 | C9 | C10 | H5 | 45.6° | 52.3° |
| C9 | C19 | N1 | H10 | 178.2° | 177.6° |
| C7 | O2 | C5 | C4 | 2.4° | 0.3° |
| C7 | O2 | C5 | C6 | 174.0° | 180.0° |
| O2 | C7 | H1 | H2 | 120.0° | 120.0° |
| O2 | C7 | H1 | H3 | 120.0° | 120.0° |
| O2 | C7 | H2 | H3 | 120.0° | 120.0° |
| O4 | C19 | C9 | H9 | 39.3° | 43.4° |
| O4 | C19 | N1 | H10 | 0.8° | 2.4° |
| C3 | C4 | C5 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | O2 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 2.7° | 0.3° |
| C4 | C3 | C2 | C1 | 2.9° | 0.3° |
| C4 | C3 | C2 | H15 | 177.2° | 179.8° |
| C5 | C4 | C3 | C2 | 3.9° | 0.0° |
| C4 | C5 | O2 | C6 | 176.4° | 179.7° |
| C4 | C5 | C6 | C1 | 0.4° | 0.3° |
| C4 | C5 | C6 | O1 | 177.5° | 179.7° |
| C3 | C2 | C1 | H15 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C3 | C2 | C1 | O | 178.2° | 179.7° |
| C2 | C3 | C4 | H16 | 176.1° | 180.0° |
| O2 | C5 | C6 | C1 | 177.0° | 180.0° |
| O2 | C5 | C6 | O1 | 0.9° | 0.0° |
| C5 | O2 | C7 | H1 | 180.0° | 60.1° |
| C5 | O2 | C7 | H2 | 60.0° | 59.9° |
| C5 | O2 | C7 | H3 | 60.0° | 180.0° |
| O2 | C5 | C4 | H16 | 1.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | O1 | 177.9° | 180.0° |
| C5 | C6 | C1 | O | 179.5° | 180.0° |
| C6 | C5 | C4 | H16 | 177.3° | 179.7° |
| C5 | C6 | O1 | H17 | 180.0° | 90.0° |
| C2 | C1 | C6 | O | 178.9° | 180.0° |
| C2 | C1 | C6 | O1 | 178.5° | 180.0° |
| C2 | C1 | O | C | 7.8° | 0.0° |
| C6 | C1 | O | C | 171.0° | 180.0° |
| C6 | C1 | C2 | H15 | 179.4° | 179.8° |
| C1 | C6 | O1 | H17 | 2.1° | 90.0° |
| O1 | C6 | C1 | O | 2.6° | 0.0° |
| O | C1 | C2 | H15 | 1.8° | 0.2° |
| C1 | O | C | H18 | 180.0° | 180.0° |
| C1 | O | C | H19 | 60.0° | 60.0° |
| C1 | O | C | H20 | 60.0° | 60.0° |
| O | C | H18 | H19 | 120.0° | 120.0° |
| O | C | H18 | H20 | 120.0° | 120.0° |
| O | C | H19 | H20 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C9 | H9 | 46.6° | 50.0° |
| H5 | C10 | C9 | H9 | 72.5° | 69.6° |
| H6 | C17 | C18 | H7 | 74.1° | 69.5° |
| H6 | C17 | C18 | H8 | 45.5° | 50.0° |
| H7 | C18 | N1 | H10 | 44.6° | 39.6° |
| H8 | C18 | N1 | H10 | 75.0° | 80.0° |
| H11 | C15 | C14 | H12 | 0.5° | 0.0° |
| H12 | C14 | C13 | H13 | 0.6° | 0.1° |
| H13 | C13 | C12 | H14 | 0.3° | 0.0° |
| H18 | C | H19 | H20 | 120.0° | 120.0° |
