JJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | O04 | sing | 1.43Å | 1.42Å | |
| O04 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | O03 | sing | 1.43Å | 1.43Å | |
| O03 | C11 | sing | 1.36Å | 1.44Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.36Å | |
| C08 | N04 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | C09 | doub | 1.37Å | 1.53Å | Aromatic |
| N04 | N03 | doub | 1.29Å | 1.27Å | Aromatic |
| C09 | N02 | sing | 1.35Å | 1.49Å | Aromatic |
| N03 | N02 | sing | 1.29Å | 1.29Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.54Å | |
| C01 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | N01 | sing | 1.49Å | 1.51Å | |
| C17 | C05 | sing | 1.54Å | 1.51Å | |
| N01 | C03 | sing | 1.49Å | 1.43Å | |
| C05 | O01 | sing | 1.43Å | 1.48Å | |
| C05 | C04 | sing | 1.54Å | 1.53Å | |
| C03 | C04 | sing | 1.54Å | 1.61Å | |
| C04 | O02 | sing | 1.43Å | 1.43Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| N01 | H15 | sing | 1.01Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| C02 | H18 | sing | 1.08Å | 1.08Å | |
| O02 | H19 | sing | 0.97Å | 0.95Å | |
| C03 | H20 | sing | 1.09Å | 1.10Å | |
| C03 | H21 | sing | 1.09Å | 1.10Å | |
| C04 | H22 | sing | 1.09Å | 1.10Å | |
| C05 | H23 | sing | 1.09Å | 1.10Å | |
| C06 | H24 | sing | 1.08Å | 1.08Å | |
| C09 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | O04 | 111.4° | 109.5° |
| C16 | C15 | H4 | 109.0° | 109.5° |
| C16 | C15 | H5 | 109.0° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.4° |
| C15 | O04 | C14 | 123.0° | 114.0° |
| O04 | C15 | H4 | 109.0° | 109.5° |
| O04 | C15 | H5 | 109.0° | 109.5° |
| O04 | C14 | C13 | 110.9° | 109.5° |
| O04 | C14 | H8 | 109.1° | 109.4° |
| O04 | C14 | H9 | 109.1° | 109.5° |
| C14 | C13 | O03 | 108.0° | 109.5° |
| C14 | C13 | H2 | 109.8° | 109.5° |
| C14 | C13 | H3 | 109.8° | 109.5° |
| C13 | C14 | H8 | 109.1° | 109.5° |
| C13 | C14 | H9 | 109.1° | 109.5° |
| C13 | O03 | C11 | 118.1° | 117.0° |
| O03 | C13 | H2 | 109.8° | 109.5° |
| O03 | C13 | H3 | 109.8° | 109.5° |
| O03 | C11 | C10 | 113.0° | 119.9° |
| O03 | C11 | C12 | 126.9° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | C02 | 120.9° | 120.1° |
| C11 | C10 | H1 | 119.5° | 119.9° |
| C11 | C12 | C06 | 120.3° | 120.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| C10 | C02 | C07 | 120.2° | 119.9° |
| C02 | C10 | H1 | 119.6° | 120.0° |
| C10 | C02 | H18 | 119.9° | 120.0° |
| C12 | C06 | C07 | 119.4° | 119.9° |
| C06 | C12 | H7 | 119.9° | 120.0° |
| C12 | C06 | H24 | 120.3° | 120.0° |
| C02 | C07 | C06 | 119.2° | 119.9° |
| C02 | C07 | C08 | 116.5° | 120.1° |
| C07 | C02 | H18 | 119.9° | 120.1° |
| C06 | C07 | C08 | 124.3° | 120.0° |
| C07 | C06 | H24 | 120.3° | 120.1° |
| C07 | C08 | N04 | 126.9° | 126.9° |
| C07 | C08 | C09 | 122.9° | 126.9° |
| N04 | C08 | C09 | 110.1° | 106.2° |
| C08 | N04 | N03 | 107.1° | 108.8° |
| C08 | C09 | N02 | 97.8° | 106.0° |
| C08 | C09 | H25 | 131.1° | 127.0° |
| N04 | N03 | N02 | 118.4° | 110.5° |
| C09 | N02 | N03 | 106.6° | 108.5° |
| C09 | N02 | C01 | 117.3° | 125.8° |
| N02 | C09 | H25 | 131.1° | 126.9° |
| N03 | N02 | C01 | 136.2° | 125.7° |
| N02 | C01 | C17 | 113.3° | 109.5° |
| N02 | C01 | H13 | 108.5° | 109.4° |
| N02 | C01 | H14 | 108.5° | 109.5° |
| C01 | C17 | N01 | 100.9° | 110.4° |
| C01 | C17 | C05 | 125.7° | 110.4° |
| C01 | C17 | H6 | 110.3° | 110.4° |
| C17 | C01 | H13 | 108.5° | 109.5° |
| C17 | C01 | H14 | 108.5° | 109.4° |
| N01 | C17 | C05 | 97.0° | 104.6° |
| C17 | N01 | C03 | 107.7° | 104.2° |
| N01 | C17 | H6 | 110.4° | 110.4° |
| C17 | N01 | H15 | 109.9° | 111.0° |
| C17 | C05 | O01 | 117.8° | 110.3° |
| C17 | C05 | C04 | 102.9° | 105.1° |
| C05 | C17 | H6 | 110.4° | 110.5° |
| C17 | C05 | H23 | 110.1° | 110.3° |
| N01 | C03 | C04 | 94.7° | 104.6° |
| C03 | N01 | H15 | 109.9° | 111.0° |
| N01 | C03 | H20 | 113.0° | 110.4° |
| N01 | C03 | H21 | 113.1° | 110.4° |
| O01 | C05 | C04 | 105.1° | 110.3° |
| C05 | O01 | H17 | 109.5° | 114.0° |
| O01 | C05 | H23 | 110.5° | 110.3° |
| C05 | C04 | C03 | 107.9° | 105.1° |
| C05 | C04 | O02 | 111.1° | 110.3° |
| C05 | C04 | H22 | 108.3° | 110.4° |
| C04 | C05 | H23 | 109.8° | 110.4° |
| C03 | C04 | O02 | 112.2° | 110.3° |
| C04 | C03 | H20 | 113.0° | 110.4° |
| C04 | C03 | H21 | 113.0° | 110.4° |
| C03 | C04 | H22 | 107.4° | 110.3° |
| C04 | O02 | H19 | 109.5° | 114.0° |
| O02 | C04 | H22 | 109.7° | 110.3° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H20 | C03 | H21 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | O04 | H4 | 120.3° | 120.0° |
| C16 | C15 | O04 | H5 | 120.3° | 120.0° |
| C16 | C15 | O04 | C14 | 103.2° | 180.0° |
| C16 | C15 | H4 | H5 | 119.1° | 120.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.1° |
| C15 | C16 | H10 | H12 | 120.0° | 119.9° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C15 | O04 | C14 | C13 | 169.0° | 180.0° |
| O04 | C15 | H4 | H5 | 119.1° | 120.0° |
| C15 | O04 | C14 | H8 | 48.7° | 60.0° |
| C15 | O04 | C14 | H9 | 70.8° | 59.9° |
| O04 | C15 | C16 | H10 | 180.0° | 180.0° |
| O04 | C15 | C16 | H11 | 60.0° | 59.9° |
| O04 | C15 | C16 | H12 | 60.0° | 60.0° |
| O04 | C14 | C13 | H8 | 120.2° | 120.0° |
| O04 | C14 | C13 | H9 | 120.2° | 120.0° |
| O04 | C14 | C13 | O03 | 137.0° | 65.0° |
| O04 | C14 | C13 | H2 | 103.2° | 175.0° |
| O04 | C14 | C13 | H3 | 17.3° | 55.0° |
| C14 | O04 | C15 | H4 | 136.5° | 60.0° |
| C14 | O04 | C15 | H5 | 17.0° | 60.0° |
| O04 | C14 | H8 | H9 | 119.3° | 119.9° |
| C14 | C13 | O03 | H2 | 119.8° | 120.0° |
| C14 | C13 | O03 | H3 | 119.8° | 120.0° |
| C14 | C13 | O03 | C11 | 162.2° | 180.0° |
| C14 | C13 | H2 | H3 | 120.7° | 120.0° |
| C13 | C14 | H8 | H9 | 119.4° | 120.0° |
| C13 | O03 | C11 | C10 | 169.5° | 180.0° |
| C13 | O03 | C11 | C12 | 10.7° | 0.1° |
| O03 | C13 | H2 | H3 | 120.6° | 120.0° |
| O03 | C13 | C14 | H8 | 16.8° | 175.0° |
| O03 | C13 | C14 | H9 | 102.7° | 55.0° |
| O03 | C11 | C10 | C12 | 179.8° | 180.0° |
| O03 | C11 | C10 | C02 | 179.8° | 180.0° |
| O03 | C11 | C12 | C06 | 179.3° | 180.0° |
| O03 | C11 | C10 | H1 | 0.2° | 0.3° |
| C11 | O03 | C13 | H2 | 78.0° | 59.9° |
| C11 | O03 | C13 | H3 | 42.5° | 60.0° |
| O03 | C11 | C12 | H7 | 0.7° | 0.1° |
| C11 | C10 | C02 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C06 | 0.5° | 0.0° |
| C11 | C10 | C02 | C07 | 0.7° | 0.3° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C11 | C10 | C02 | H18 | 179.2° | 179.7° |
| C12 | C11 | C10 | C02 | 0.0° | 0.0° |
| C11 | C12 | C06 | H7 | 180.0° | 179.9° |
| C11 | C12 | C06 | C07 | 0.2° | 0.2° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C12 | C06 | H24 | 179.8° | 179.9° |
| C10 | C02 | C07 | H18 | 180.0° | 180.0° |
| C10 | C02 | C07 | C06 | 1.0° | 0.6° |
| C10 | C02 | C07 | C08 | 179.8° | 180.0° |
| C12 | C06 | C07 | C02 | 0.6° | 0.5° |
| C12 | C06 | C07 | H24 | 180.0° | 179.7° |
| C12 | C06 | C07 | C08 | 179.2° | 179.9° |
| C02 | C07 | C06 | C08 | 178.6° | 179.4° |
| C02 | C07 | C08 | N04 | 5.7° | 0.0° |
| C02 | C07 | C08 | C09 | 173.8° | 179.7° |
| C07 | C02 | C10 | H1 | 179.3° | 180.0° |
| C02 | C07 | C06 | H24 | 179.4° | 179.8° |
| C06 | C07 | C08 | N04 | 175.6° | 179.4° |
| C06 | C07 | C08 | C09 | 4.8° | 0.3° |
| C07 | C06 | C12 | H7 | 179.8° | 179.7° |
| C06 | C07 | C02 | H18 | 179.0° | 179.5° |
| C07 | C08 | N04 | C09 | 179.6° | 179.7° |
| C07 | C08 | N04 | N03 | 179.4° | 180.0° |
| C07 | C08 | C09 | N02 | 179.5° | 179.9° |
| C08 | C07 | C02 | H18 | 0.2° | 0.1° |
| C08 | C07 | C06 | H24 | 0.8° | 0.4° |
| C07 | C08 | C09 | H25 | 0.5° | 0.0° |
| N04 | C08 | C09 | N02 | 0.2° | 0.4° |
| C08 | N04 | N03 | N02 | 0.2° | 0.0° |
| N04 | C08 | C09 | H25 | 179.8° | 179.7° |
| C09 | C08 | N04 | N03 | 0.2° | 0.3° |
| C08 | C09 | N02 | H25 | 180.0° | 179.9° |
| C08 | C09 | N02 | N03 | 0.0° | 0.4° |
| C08 | C09 | N02 | C01 | 179.0° | 179.9° |
| N04 | N03 | N02 | C09 | 0.1° | 0.2° |
| N04 | N03 | N02 | C01 | 178.9° | 180.0° |
| C09 | N02 | N03 | C01 | 178.8° | 179.7° |
| C09 | N02 | C01 | C17 | 94.0° | 124.7° |
| C09 | N02 | C01 | H13 | 26.6° | 4.7° |
| C09 | N02 | C01 | H14 | 145.4° | 115.3° |
| N03 | N02 | C01 | C17 | 87.2° | 54.9° |
| N03 | N02 | C01 | H13 | 152.2° | 175.0° |
| N03 | N02 | C01 | H14 | 33.3° | 65.0° |
| N03 | N02 | C09 | H25 | 180.0° | 179.7° |
| N02 | C01 | C17 | H13 | 120.5° | 120.0° |
| N02 | C01 | C17 | H14 | 120.6° | 120.0° |
| N02 | C01 | C17 | N01 | 62.9° | 66.5° |
| N02 | C01 | C17 | C05 | 169.9° | 178.4° |
| N02 | C01 | C17 | H6 | 53.8° | 55.9° |
| N02 | C01 | H13 | H14 | 118.3° | 120.0° |
| C01 | N02 | C09 | H25 | 0.9° | 0.0° |
| C01 | C17 | N01 | C05 | 128.5° | 118.7° |
| C01 | C17 | N01 | H6 | 116.6° | 122.4° |
| C01 | C17 | C05 | H6 | 136.3° | 122.4° |
| C01 | C17 | N01 | C03 | 174.1° | 158.3° |
| C01 | C17 | C05 | O01 | 100.0° | 98.5° |
| C01 | C17 | C05 | C04 | 145.1° | 142.6° |
| C17 | C01 | H13 | H14 | 118.3° | 120.0° |
| C01 | C17 | N01 | H15 | 66.1° | 38.7° |
| C01 | C17 | C05 | H23 | 28.0° | 23.6° |
| N01 | C17 | C05 | H6 | 114.8° | 118.9° |
| C17 | N01 | C03 | H15 | 119.7° | 119.6° |
| N01 | C17 | C05 | O01 | 151.2° | 142.8° |
| N01 | C17 | C05 | C04 | 36.2° | 23.9° |
| C17 | N01 | C03 | C04 | 48.2° | 39.5° |
| N01 | C17 | C01 | H13 | 176.5° | 53.5° |
| N01 | C17 | C01 | H14 | 57.6° | 173.5° |
| C17 | N01 | C03 | H20 | 165.7° | 158.3° |
| C17 | N01 | C03 | H21 | 69.3° | 79.3° |
| N01 | C17 | C05 | H23 | 80.8° | 95.1° |
| C05 | C17 | N01 | C03 | 57.3° | 39.5° |
| C17 | C05 | O01 | C04 | 113.8° | 115.6° |
| C17 | C05 | O01 | H23 | 127.8° | 122.1° |
| C17 | C05 | C04 | H23 | 117.3° | 118.9° |
| C17 | C05 | C04 | C03 | 10.1° | 0.0° |
| C17 | C05 | C04 | O02 | 113.3° | 118.9° |
| C05 | C17 | C01 | H13 | 69.6° | 61.6° |
| C05 | C17 | C01 | H14 | 49.3° | 58.4° |
| C05 | C17 | N01 | H15 | 62.4° | 80.0° |
| C17 | C05 | O01 | H17 | 180.0° | 180.0° |
| C17 | C05 | C04 | H22 | 126.1° | 118.9° |
| N01 | C03 | C04 | C05 | 22.1° | 23.9° |
| N01 | C03 | C04 | H20 | 117.5° | 118.8° |
| N01 | C03 | C04 | H21 | 117.5° | 118.8° |
| N01 | C03 | C04 | O02 | 144.8° | 142.7° |
| C03 | N01 | C17 | H6 | 57.5° | 79.3° |
| N01 | C03 | H20 | H21 | 127.0° | 122.4° |
| N01 | C03 | C04 | H22 | 94.4° | 95.2° |
| O01 | C05 | C04 | H23 | 118.9° | 122.2° |
| O01 | C05 | C04 | C03 | 134.0° | 118.9° |
| O01 | C05 | C04 | O02 | 10.5° | 0.0° |
| O01 | C05 | C17 | H6 | 36.4° | 23.9° |
| O01 | C05 | C04 | H22 | 110.1° | 122.2° |
| C05 | C04 | C03 | O02 | 122.7° | 118.9° |
| C05 | C04 | C03 | H22 | 116.5° | 119.0° |
| C05 | C04 | O02 | H22 | 119.7° | 122.3° |
| C04 | C05 | C17 | H6 | 78.6° | 95.0° |
| C04 | C05 | O01 | H17 | 66.2° | 64.4° |
| C05 | C04 | O02 | H19 | 180.0° | 177.1° |
| C05 | C04 | C03 | H20 | 139.6° | 142.6° |
| C05 | C04 | C03 | H21 | 95.4° | 94.9° |
| C03 | C04 | O02 | H22 | 119.4° | 122.1° |
| C04 | C03 | N01 | H15 | 71.5° | 80.1° |
| C03 | C04 | O02 | H19 | 59.1° | 61.5° |
| C04 | C03 | H20 | H21 | 126.9° | 122.4° |
| C03 | C04 | C05 | H23 | 107.2° | 118.9° |
| O02 | C04 | C03 | H20 | 97.7° | 98.5° |
| O02 | C04 | C03 | H21 | 27.3° | 24.0° |
| O02 | C04 | C05 | H23 | 129.4° | 122.2° |
| H1 | C10 | C02 | H18 | 0.8° | 0.1° |
| H2 | C13 | C14 | H8 | 136.6° | 55.0° |
| H2 | C13 | C14 | H9 | 17.0° | 65.0° |
| H3 | C13 | C14 | H8 | 102.9° | 65.0° |
| H3 | C13 | C14 | H9 | 137.5° | 175.0° |
| H4 | C15 | C16 | H10 | 59.7° | 60.0° |
| H4 | C15 | C16 | H11 | 60.3° | 60.0° |
| H4 | C15 | C16 | H12 | 179.7° | 180.0° |
| H5 | C15 | C16 | H10 | 59.8° | 60.0° |
| H5 | C15 | C16 | H11 | 179.7° | 179.9° |
| H5 | C15 | C16 | H12 | 60.3° | 59.9° |
| H6 | C17 | C01 | H13 | 66.8° | 175.9° |
| H6 | C17 | C01 | H14 | 174.3° | 64.1° |
| H6 | C17 | N01 | H15 | 177.2° | 161.1° |
| H6 | C17 | C05 | H23 | 164.4° | 146.0° |
| H7 | C12 | C06 | H24 | 0.2° | 0.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H15 | N01 | C03 | H20 | 46.0° | 38.7° |
| H15 | N01 | C03 | H21 | 171.0° | 161.1° |
| H17 | O01 | C05 | H23 | 52.2° | 57.9° |
| H19 | O02 | C04 | H22 | 60.3° | 60.6° |
| H20 | C03 | C04 | H22 | 23.0° | 23.6° |
| H21 | C03 | C04 | H22 | 148.0° | 146.1° |
| H22 | C04 | C05 | H23 | 8.8° | 0.0° |
