28D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | O23 | sing | 1.43Å | 1.40Å | |
| O23 | C22 | sing | 1.36Å | 1.39Å | |
| O26 | C27 | sing | 1.43Å | 1.37Å | |
| O26 | C25 | sing | 1.36Å | 1.38Å | |
| C22 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C19 | sing | 1.39Å | 1.51Å | Aromatic |
| C21 | O20 | sing | 1.43Å | 1.39Å | |
| C25 | C28 | sing | 1.38Å | 1.51Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.49Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C16 | C29 | sing | 1.47Å | 1.46Å | Aromatic |
| C07 | N08 | doub | 1.31Å | 1.38Å | Aromatic |
| C07 | N06 | sing | 1.33Å | 1.38Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.32Å | Aromatic |
| N08 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| C30 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N06 | C05 | doub | 1.31Å | 1.35Å | Aromatic |
| N04 | C05 | sing | 1.35Å | 1.40Å | Aromatic |
| N04 | C01 | sing | 1.40Å | 1.45Å | |
| N14 | C13 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.49Å | |
| C09 | C01 | doub | 1.35Å | 1.51Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.43Å | 1.49Å | |
| C02 | N03 | trip | 1.14Å | 1.14Å | |
| C11 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | O23 | C22 | 119.9° | 117.0° |
| O23 | C24 | H243 | 109.5° | 109.4° |
| O23 | C24 | H241 | 109.4° | 109.5° |
| O23 | C24 | H242 | 109.5° | 109.5° |
| O23 | C22 | C25 | 121.8° | 119.9° |
| O23 | C22 | C19 | 118.9° | 120.0° |
| C27 | O26 | C25 | 119.2° | 117.0° |
| O26 | C27 | H273 | 109.5° | 109.5° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.5° | 109.5° |
| O26 | C25 | C22 | 122.6° | 120.0° |
| O26 | C25 | C28 | 117.5° | 120.0° |
| C25 | C22 | C19 | 119.3° | 120.1° |
| C22 | C25 | C28 | 119.9° | 120.0° |
| C22 | C19 | O20 | 121.3° | 120.0° |
| C22 | C19 | C18 | 120.4° | 120.1° |
| C21 | O20 | C19 | 117.5° | 117.0° |
| O20 | C21 | H213 | 109.5° | 109.4° |
| O20 | C21 | H211 | 109.5° | 109.5° |
| O20 | C21 | H212 | 109.4° | 109.5° |
| C25 | C28 | C17 | 119.9° | 120.0° |
| C25 | C28 | H281 | 120.1° | 120.0° |
| O20 | C19 | C18 | 118.3° | 120.0° |
| C19 | C18 | C17 | 119.7° | 119.9° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C28 | C17 | C18 | 120.8° | 120.0° |
| C28 | C17 | C16 | 120.5° | 120.0° |
| C17 | C28 | H281 | 120.0° | 120.0° |
| C18 | C17 | C16 | 118.7° | 120.0° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C17 | C16 | N15 | 125.3° | 126.2° |
| C17 | C16 | C29 | 122.3° | 126.3° |
| N15 | C16 | C29 | 112.4° | 107.5° |
| C16 | N15 | N14 | 105.8° | 110.0° |
| C16 | C29 | C30 | 137.3° | 133.8° |
| C16 | C29 | C13 | 101.5° | 106.3° |
| N08 | C07 | N06 | 109.0° | 109.0° |
| C07 | N08 | N04 | 106.7° | 106.8° |
| N08 | C07 | H071 | 125.5° | 125.5° |
| C07 | N06 | C05 | 107.5° | 109.8° |
| N06 | C07 | H071 | 125.5° | 125.5° |
| N15 | N14 | C13 | 112.7° | 109.3° |
| N15 | N14 | H141 | 123.7° | 125.3° |
| N08 | N04 | C05 | 109.8° | 106.3° |
| N08 | N04 | C01 | 125.5° | 126.8° |
| C29 | C30 | C10 | 117.6° | 119.4° |
| C30 | C29 | C13 | 121.3° | 119.9° |
| C29 | C30 | H301 | 121.2° | 120.3° |
| C30 | C10 | C09 | 120.0° | 120.0° |
| C30 | C10 | C11 | 121.7° | 120.1° |
| C10 | C30 | H301 | 121.2° | 120.3° |
| C29 | C13 | N14 | 107.7° | 106.9° |
| C29 | C13 | C12 | 120.6° | 119.8° |
| N06 | C05 | N04 | 107.1° | 108.1° |
| N06 | C05 | H051 | 126.5° | 126.0° |
| C05 | N04 | C01 | 124.6° | 126.9° |
| N04 | C05 | H051 | 126.5° | 125.9° |
| N04 | C01 | C09 | 111.2° | 120.0° |
| N04 | C01 | C02 | 109.7° | 119.9° |
| N14 | C13 | C12 | 131.7° | 133.3° |
| C13 | N14 | H141 | 123.7° | 125.4° |
| C10 | C09 | C01 | 105.4° | 120.0° |
| C09 | C10 | C11 | 118.3° | 120.0° |
| C10 | C09 | H091 | 127.3° | 120.0° |
| C09 | C01 | C02 | 111.2° | 120.0° |
| C01 | C09 | H091 | 127.3° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.6° |
| C10 | C11 | H111 | 119.9° | 119.7° |
| C13 | C12 | C11 | 118.6° | 120.2° |
| C13 | C12 | H121 | 120.7° | 119.9° |
| C01 | C02 | N03 | 178.3° | 180.0° |
| C12 | C11 | H111 | 119.9° | 119.7° |
| C11 | C12 | H121 | 120.7° | 119.9° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H243 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.4° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | O23 | C22 | C25 | 103.8° | 90.0° |
| C24 | O23 | C22 | C19 | 75.9° | 89.8° |
| O23 | C24 | H243 | H241 | 120.0° | 120.0° |
| O23 | C24 | H243 | H242 | 120.0° | 120.0° |
| O23 | C24 | H241 | H242 | 120.0° | 120.0° |
| O23 | C22 | C25 | O26 | 0.4° | 0.3° |
| O23 | C22 | C25 | C19 | 179.6° | 179.7° |
| O23 | C22 | C25 | C28 | 179.5° | 180.0° |
| O23 | C22 | C19 | O20 | 0.5° | 0.3° |
| O23 | C22 | C19 | C18 | 179.9° | 179.8° |
| C22 | O23 | C24 | H243 | 180.0° | 180.0° |
| C22 | O23 | C24 | H241 | 60.0° | 60.0° |
| C22 | O23 | C24 | H242 | 60.0° | 60.0° |
| C27 | O26 | C25 | C22 | 119.3° | 180.0° |
| C27 | O26 | C25 | C28 | 61.5° | 0.3° |
| O26 | C27 | H273 | H272 | 120.0° | 120.0° |
| O26 | C27 | H273 | H271 | 120.0° | 120.0° |
| O26 | C27 | H272 | H271 | 120.0° | 120.0° |
| O26 | C25 | C22 | C28 | 179.1° | 179.7° |
| O26 | C25 | C22 | C19 | 179.2° | 180.0° |
| O26 | C25 | C28 | C17 | 179.5° | 179.8° |
| C25 | O26 | C27 | H273 | 180.0° | 60.0° |
| C25 | O26 | C27 | H272 | 60.0° | 60.0° |
| C25 | O26 | C27 | H271 | 60.0° | 180.0° |
| O26 | C25 | C28 | H281 | 0.5° | 0.3° |
| C25 | C22 | C19 | O20 | 179.9° | 180.0° |
| C25 | C22 | C19 | C18 | 0.3° | 0.0° |
| C22 | C25 | C28 | C17 | 0.3° | 0.5° |
| C22 | C25 | C28 | H281 | 179.7° | 180.0° |
| C22 | C19 | O20 | C21 | 73.5° | 180.0° |
| C19 | C22 | C25 | C28 | 0.1° | 0.3° |
| C22 | C19 | O20 | C18 | 179.6° | 180.0° |
| C22 | C19 | C18 | C17 | 0.5° | 0.0° |
| C22 | C19 | C18 | H181 | 179.5° | 180.0° |
| C21 | O20 | C19 | C18 | 106.1° | 0.0° |
| O20 | C21 | H213 | H211 | 120.0° | 120.0° |
| O20 | C21 | H213 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H212 | 120.0° | 120.0° |
| C25 | C28 | C17 | H281 | 180.0° | 179.5° |
| C25 | C28 | C17 | C18 | 0.1° | 0.5° |
| C25 | C28 | C17 | C16 | 180.0° | 179.8° |
| O20 | C19 | C18 | C17 | 179.9° | 180.0° |
| O20 | C19 | C18 | H181 | 0.1° | 0.0° |
| C19 | O20 | C21 | H213 | 180.0° | 180.0° |
| C19 | O20 | C21 | H211 | 60.0° | 60.0° |
| C19 | O20 | C21 | H212 | 60.0° | 60.0° |
| C19 | C18 | C17 | C28 | 0.3° | 0.3° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.6° | 180.0° |
| C28 | C17 | C18 | C16 | 179.9° | 179.7° |
| C28 | C17 | C16 | N15 | 38.4° | 144.7° |
| C28 | C17 | C16 | C29 | 142.6° | 35.4° |
| C28 | C17 | C18 | H181 | 179.7° | 179.8° |
| C18 | C17 | C16 | N15 | 141.5° | 35.0° |
| C18 | C17 | C16 | C29 | 37.5° | 145.0° |
| C18 | C17 | C28 | H281 | 179.9° | 180.0° |
| C17 | C16 | N15 | C29 | 179.1° | 179.9° |
| C17 | C16 | N15 | N14 | 179.6° | 179.9° |
| C17 | C16 | C29 | C30 | 1.0° | 0.3° |
| C17 | C16 | C29 | C13 | 179.5° | 179.9° |
| C16 | C17 | C18 | H181 | 0.4° | 0.1° |
| C16 | C17 | C28 | H281 | 0.0° | 0.3° |
| N15 | C16 | C29 | C30 | 179.8° | 179.8° |
| N15 | C16 | C29 | C13 | 0.3° | 0.0° |
| C16 | N15 | N14 | C13 | 0.4° | 0.0° |
| C16 | N15 | N14 | H141 | 179.6° | 180.0° |
| C29 | C16 | N15 | N14 | 0.5° | 0.0° |
| C16 | C29 | C30 | C13 | 179.4° | 179.7° |
| C16 | C29 | C30 | C10 | 179.2° | 179.8° |
| C16 | C29 | C13 | N14 | 0.1° | 0.0° |
| C16 | C29 | C13 | C12 | 179.9° | 180.0° |
| C16 | C29 | C30 | H301 | 0.8° | 0.1° |
| N08 | C07 | N06 | H071 | 180.0° | 179.5° |
| N08 | C07 | N06 | C05 | 0.3° | 0.4° |
| C07 | N08 | N04 | C05 | 0.4° | 0.4° |
| C07 | N08 | N04 | C01 | 178.9° | 179.8° |
| N06 | C07 | N08 | N04 | 0.1° | 0.5° |
| C07 | N06 | C05 | N04 | 0.5° | 0.1° |
| C07 | N06 | C05 | H051 | 179.5° | 179.9° |
| N15 | N14 | C13 | C29 | 0.2° | 0.0° |
| N15 | N14 | C13 | H141 | 180.0° | 180.0° |
| N15 | N14 | C13 | C12 | 179.8° | 180.0° |
| N08 | N04 | C05 | N06 | 0.6° | 0.2° |
| N08 | N04 | C05 | C01 | 178.5° | 179.8° |
| N08 | N04 | C01 | C09 | 77.8° | 56.2° |
| N08 | N04 | C01 | C02 | 45.7° | 123.5° |
| N08 | N04 | C05 | H051 | 179.4° | 179.8° |
| N04 | N08 | C07 | H071 | 179.9° | 180.0° |
| C29 | C30 | C10 | H301 | 180.0° | 179.9° |
| C30 | C29 | C13 | N14 | 179.7° | 179.8° |
| C29 | C30 | C10 | C09 | 179.1° | 179.8° |
| C29 | C30 | C10 | C11 | 0.8° | 0.4° |
| C30 | C29 | C13 | C12 | 0.3° | 0.2° |
| C10 | C30 | C29 | C13 | 0.2° | 0.4° |
| C30 | C10 | C09 | C11 | 178.4° | 179.8° |
| C30 | C10 | C09 | C01 | 113.1° | 155.5° |
| C30 | C10 | C11 | C12 | 0.8° | 0.2° |
| C30 | C10 | C09 | H091 | 66.9° | 24.5° |
| C30 | C10 | C11 | H111 | 179.2° | 179.7° |
| C29 | C13 | N14 | C12 | 180.0° | 180.0° |
| C29 | C13 | C12 | C11 | 0.3° | 0.0° |
| C29 | C13 | C12 | H121 | 179.6° | 180.0° |
| C29 | C13 | N14 | H141 | 179.8° | 180.0° |
| C13 | C29 | C30 | H301 | 179.8° | 179.6° |
| N06 | C05 | N04 | H051 | 180.0° | 180.0° |
| N06 | C05 | N04 | C01 | 179.1° | 180.0° |
| C05 | N06 | C07 | H071 | 179.7° | 179.9° |
| C05 | N04 | C01 | C09 | 100.4° | 124.0° |
| C05 | N04 | C01 | C02 | 136.1° | 56.2° |
| N04 | C01 | C09 | C10 | 72.2° | 7.5° |
| N04 | C01 | C09 | C02 | 122.6° | 179.7° |
| N04 | C01 | C02 | N03 | 160.2° | 153.7° |
| C01 | N04 | C05 | H051 | 1.0° | 0.0° |
| N04 | C01 | C09 | H091 | 107.8° | 172.4° |
| N14 | C13 | C12 | C11 | 179.7° | 180.0° |
| N14 | C13 | C12 | H121 | 0.4° | 0.0° |
| C10 | C09 | C01 | H091 | 180.0° | 180.0° |
| C10 | C09 | C01 | C02 | 165.2° | 172.7° |
| C09 | C10 | C11 | C12 | 179.2° | 180.0° |
| C09 | C10 | C11 | H111 | 0.8° | 0.1° |
| C09 | C10 | C30 | H301 | 0.9° | 0.1° |
| C01 | C09 | C10 | C11 | 65.3° | 24.3° |
| C09 | C01 | C02 | N03 | 76.4° | 26.6° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | H091 | 114.7° | 155.7° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C11 | C10 | C30 | H301 | 179.2° | 179.6° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 179.7° | 179.9° |
| C12 | C13 | N14 | H141 | 0.2° | 0.0° |
| C02 | C01 | C09 | H091 | 14.8° | 7.3° |
| H111 | C11 | C12 | H121 | 0.2° | 0.1° |
| H213 | C21 | H211 | H212 | 120.0° | 120.0° |
| H243 | C24 | H241 | H242 | 120.0° | 120.0° |
| H273 | C27 | H272 | H271 | 120.0° | 120.0° |
