578
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.38Å | 1.42Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | C23 | sing | 1.51Å | 1.40Å | |
| C23 | O22 | sing | 1.45Å | 1.44Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| O22 | C20 | sing | 1.35Å | 1.36Å | |
| C20 | N19 | sing | 1.35Å | 1.33Å | |
| C20 | O21 | doub | 1.22Å | 1.25Å | |
| N19 | C15 | sing | 1.46Å | 1.47Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | P14 | sing | 1.82Å | 1.84Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| P14 | O24 | doub | 1.48Å | 1.47Å | |
| P14 | O13 | sing | 1.61Å | 1.62Å | |
| P14 | O25 | sing | 1.61Å | 1.48Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| O13 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | C3 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | O12 | doub | 1.21Å | 1.25Å | |
| C2 | O11 | sing | 1.34Å | 1.25Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C3 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | N10 | sing | 1.47Å | 1.47Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 1.01Å | 1.00Å | |
| N10 | H102 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C26 | C27 | H27 | 120.0° | 120.0° |
| C27 | C26 | C31 | 119.8° | 120.0° |
| C27 | C26 | C23 | 120.2° | 120.0° |
| C28 | C27 | H27 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.2° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.0° |
| C29 | C30 | C31 | 119.9° | 120.0° |
| C29 | C30 | H30 | 120.0° | 120.0° |
| C31 | C30 | H30 | 120.1° | 120.0° |
| C30 | C31 | C26 | 120.2° | 120.0° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| C26 | C31 | H31 | 119.9° | 120.0° |
| C31 | C26 | C23 | 120.0° | 120.0° |
| C26 | C23 | O22 | 118.0° | 109.5° |
| C26 | C23 | H231 | 106.7° | 109.5° |
| C26 | C23 | H232 | 104.7° | 109.5° |
| O22 | C23 | H231 | 106.7° | 109.5° |
| O22 | C23 | H232 | 104.7° | 109.5° |
| C23 | O22 | C20 | 116.7° | 117.0° |
| H231 | C23 | H232 | 116.4° | 109.4° |
| O22 | C20 | N19 | 114.9° | 120.0° |
| O22 | C20 | O21 | 121.4° | 120.0° |
| N19 | C20 | O21 | 123.5° | 120.0° |
| C20 | N19 | C15 | 123.3° | 120.0° |
| C20 | N19 | HN19 | 118.3° | 120.0° |
| C15 | N19 | HN19 | 118.3° | 120.0° |
| N19 | C15 | C16 | 112.0° | 109.5° |
| N19 | C15 | P14 | 107.9° | 109.5° |
| N19 | C15 | H15 | 110.7° | 109.4° |
| C16 | C15 | P14 | 114.4° | 109.5° |
| C16 | C15 | H15 | 103.6° | 109.5° |
| C15 | C16 | C17 | 112.7° | 109.5° |
| C15 | C16 | C18 | 110.6° | 109.5° |
| C15 | C16 | H16 | 106.7° | 109.4° |
| P14 | C15 | H15 | 108.1° | 109.4° |
| C15 | P14 | O24 | 110.0° | 109.5° |
| C15 | P14 | O13 | 107.7° | 109.5° |
| C15 | P14 | O25 | 103.9° | 109.4° |
| C17 | C16 | C18 | 110.4° | 109.5° |
| C17 | C16 | H16 | 107.0° | 109.4° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.4° | 109.5° |
| C18 | C16 | H16 | 109.2° | 109.5° |
| C16 | C18 | H181 | 109.5° | 109.5° |
| C16 | C18 | H182 | 109.5° | 109.5° |
| C16 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.4° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
| O24 | P14 | O13 | 108.8° | 109.5° |
| O24 | P14 | O25 | 119.1° | 109.5° |
| O13 | P14 | O25 | 106.8° | 109.4° |
| P14 | O13 | C1 | 117.3° | 123.0° |
| P14 | O25 | HO25 | 109.5° | 114.1° |
| O13 | C1 | C3 | 112.6° | 109.5° |
| O13 | C1 | C2 | 111.6° | 109.5° |
| O13 | C1 | H1 | 105.3° | 109.4° |
| C3 | C1 | C2 | 107.8° | 109.5° |
| C3 | C1 | H1 | 109.2° | 109.5° |
| C1 | C3 | C8 | 118.9° | 120.0° |
| C1 | C3 | C4 | 120.6° | 120.0° |
| C2 | C1 | H1 | 110.3° | 109.5° |
| C1 | C2 | O12 | 116.6° | 120.0° |
| C1 | C2 | O11 | 117.2° | 120.0° |
| O12 | C2 | O11 | 126.2° | 120.0° |
| C2 | O11 | HO11 | 109.5° | 116.9° |
| C8 | C3 | C4 | 120.1° | 120.0° |
| C3 | C8 | C7 | 120.0° | 120.0° |
| C3 | C8 | H8 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | C9 | 119.9° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C9 | 120.1° | 120.0° |
| C7 | C9 | N10 | 109.6° | 109.5° |
| C7 | C9 | H91 | 109.4° | 109.5° |
| C7 | C9 | H92 | 109.4° | 109.5° |
| N10 | C9 | H91 | 109.4° | 109.4° |
| N10 | C9 | H92 | 109.4° | 109.5° |
| C9 | N10 | H101 | 109.5° | 111.1° |
| C9 | N10 | H102 | 109.5° | 111.0° |
| H91 | C9 | H92 | 109.6° | 109.4° |
| H101 | N10 | H102 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C27 | C26 | C31 | C30 | 0.3° | 0.1° |
| C27 | C26 | C31 | C23 | 179.1° | 179.9° |
| C27 | C26 | C31 | H31 | 179.7° | 180.0° |
| C27 | C26 | C23 | O22 | 165.5° | 90.0° |
| C27 | C26 | C23 | H231 | 74.5° | 150.0° |
| C27 | C26 | C23 | H232 | 49.5° | 30.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| C28 | C27 | C26 | C31 | 0.2° | 0.1° |
| C28 | C27 | C26 | C23 | 178.9° | 180.0° |
| H27 | C27 | C28 | C29 | 180.0° | 179.7° |
| H27 | C27 | C28 | H28 | 0.0° | 0.3° |
| H27 | C27 | C26 | C31 | 179.8° | 179.6° |
| H27 | C27 | C26 | C23 | 1.1° | 0.3° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.0° | 0.0° |
| C28 | C29 | C30 | H30 | 180.0° | 179.9° |
| H28 | C28 | C29 | C30 | 179.9° | 179.9° |
| H28 | C28 | C29 | H29 | 0.1° | 0.1° |
| C29 | C30 | C31 | H30 | 180.0° | 179.8° |
| C29 | C30 | C31 | C26 | 0.2° | 0.0° |
| C29 | C30 | C31 | H31 | 179.8° | 180.0° |
| H29 | C29 | C30 | C31 | 180.0° | 180.0° |
| H29 | C29 | C30 | H30 | 0.0° | 0.2° |
| C30 | C31 | C26 | H31 | 180.0° | 180.0° |
| C30 | C31 | C26 | C23 | 178.8° | 180.0° |
| H30 | C30 | C31 | C26 | 179.8° | 179.8° |
| H30 | C30 | C31 | H31 | 0.2° | 0.2° |
| C31 | C26 | C23 | O22 | 13.5° | 90.1° |
| C31 | C26 | C23 | H231 | 106.5° | 29.9° |
| C31 | C26 | C23 | H232 | 129.5° | 149.9° |
| H31 | C31 | C26 | C23 | 1.2° | 0.0° |
| C26 | C23 | O22 | H231 | 120.0° | 120.0° |
| C26 | C23 | O22 | H232 | 116.0° | 120.0° |
| C26 | C23 | H231 | H232 | 116.5° | 120.0° |
| C26 | C23 | O22 | C20 | 167.9° | 180.0° |
| O22 | C23 | H231 | H232 | 116.5° | 120.0° |
| C23 | O22 | C20 | N19 | 175.4° | 180.0° |
| C23 | O22 | C20 | O21 | 8.6° | 0.0° |
| H231 | C23 | O22 | C20 | 47.9° | 60.0° |
| H232 | C23 | O22 | C20 | 76.2° | 60.0° |
| O22 | C20 | N19 | O21 | 175.9° | 180.0° |
| O22 | C20 | N19 | C15 | 178.3° | 180.0° |
| O22 | C20 | N19 | HN19 | 1.8° | 0.1° |
| C20 | N19 | C15 | HN19 | 180.0° | 179.9° |
| C20 | N19 | C15 | C16 | 127.4° | 135.0° |
| C20 | N19 | C15 | P14 | 105.8° | 104.9° |
| C20 | N19 | C15 | H15 | 12.3° | 15.0° |
| O21 | C20 | N19 | C15 | 5.8° | 0.0° |
| O21 | C20 | N19 | HN19 | 174.1° | 180.0° |
| N19 | C15 | C16 | P14 | 123.2° | 120.1° |
| N19 | C15 | C16 | H15 | 119.4° | 120.0° |
| N19 | C15 | P14 | H15 | 119.8° | 120.0° |
| N19 | C15 | C16 | C17 | 54.4° | 53.5° |
| N19 | C15 | C16 | C18 | 69.7° | 173.5° |
| N19 | C15 | C16 | H16 | 171.6° | 66.5° |
| N19 | C15 | P14 | O24 | 172.7° | 61.0° |
| N19 | C15 | P14 | O13 | 54.3° | 179.0° |
| N19 | C15 | P14 | O25 | 58.7° | 59.0° |
| HN19 | N19 | C15 | C16 | 52.5° | 45.1° |
| HN19 | N19 | C15 | P14 | 74.2° | 75.0° |
| HN19 | N19 | C15 | H15 | 167.6° | 165.1° |
| C16 | C15 | P14 | H15 | 114.8° | 120.0° |
| C15 | C16 | C17 | C18 | 124.3° | 120.0° |
| C15 | C16 | C17 | H16 | 117.0° | 119.9° |
| C15 | C16 | C18 | H16 | 117.2° | 120.0° |
| C15 | C16 | C18 | H181 | 10.4° | 52.0° |
| C15 | C16 | C18 | H182 | 130.4° | 172.0° |
| C15 | C16 | C18 | H183 | 109.6° | 67.9° |
| C15 | C16 | C17 | H171 | 124.4° | 65.0° |
| C15 | C16 | C17 | H172 | 115.6° | 175.0° |
| C15 | C16 | C17 | H173 | 4.4° | 55.0° |
| C16 | C15 | P14 | O24 | 47.3° | 178.9° |
| C16 | C15 | P14 | O13 | 71.1° | 58.9° |
| C16 | C15 | P14 | O25 | 175.9° | 61.1° |
| P14 | C15 | C16 | C17 | 68.7° | 173.6° |
| P14 | C15 | C16 | C18 | 167.1° | 66.4° |
| P14 | C15 | C16 | H16 | 48.4° | 53.6° |
| C15 | P14 | O24 | O13 | 117.7° | 120.1° |
| C15 | P14 | O24 | O25 | 119.7° | 120.0° |
| C15 | P14 | O13 | O25 | 111.1° | 119.9° |
| C15 | P14 | O25 | HO25 | 171.6° | 55.1° |
| C15 | P14 | O13 | C1 | 162.9° | 175.0° |
| H15 | C15 | C16 | C17 | 173.8° | 66.5° |
| H15 | C15 | C16 | C18 | 49.6° | 53.6° |
| H15 | C15 | C16 | H16 | 69.1° | 173.6° |
| H15 | C15 | P14 | O24 | 67.5° | 59.0° |
| H15 | C15 | P14 | O13 | 174.1° | 61.1° |
| H15 | C15 | P14 | O25 | 61.0° | 179.0° |
| C17 | C16 | C18 | H16 | 117.3° | 120.0° |
| C17 | C16 | C18 | H181 | 115.1° | 68.0° |
| C17 | C16 | C18 | H182 | 4.9° | 52.0° |
| C17 | C16 | C18 | H183 | 124.9° | 172.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C16 | C18 | H181 | H182 | 120.0° | 120.0° |
| C16 | C18 | H181 | H183 | 120.0° | 120.0° |
| C16 | C18 | H182 | H183 | 120.0° | 120.1° |
| C18 | C16 | C17 | H171 | 111.3° | 175.0° |
| C18 | C16 | C17 | H172 | 8.7° | 54.9° |
| C18 | C16 | C17 | H173 | 128.7° | 65.1° |
| H16 | C16 | C18 | H181 | 127.5° | 172.0° |
| H16 | C16 | C18 | H182 | 112.5° | 68.0° |
| H16 | C16 | C18 | H183 | 7.6° | 52.0° |
| H16 | C16 | C17 | H171 | 7.4° | 55.0° |
| H16 | C16 | C17 | H172 | 127.4° | 65.1° |
| H16 | C16 | C17 | H173 | 112.6° | 174.9° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
| O24 | P14 | O13 | O25 | 129.8° | 120.0° |
| O24 | P14 | O25 | HO25 | 48.9° | 175.1° |
| O24 | P14 | O13 | C1 | 78.0° | 54.9° |
| O13 | P14 | O25 | HO25 | 74.7° | 64.9° |
| P14 | O13 | C1 | C3 | 160.1° | 120.0° |
| P14 | O13 | C1 | C2 | 78.5° | 120.0° |
| P14 | O13 | C1 | H1 | 41.1° | 0.1° |
| O25 | P14 | O13 | C1 | 51.8° | 65.0° |
| O13 | C1 | C3 | C2 | 123.5° | 120.0° |
| O13 | C1 | C3 | H1 | 116.6° | 120.0° |
| O13 | C1 | C2 | H1 | 116.7° | 119.9° |
| O13 | C1 | C2 | O12 | 144.8° | 0.0° |
| O13 | C1 | C2 | O11 | 35.7° | 180.0° |
| O13 | C1 | C3 | C8 | 141.1° | 140.0° |
| O13 | C1 | C3 | C4 | 46.1° | 39.7° |
| C3 | C1 | C2 | H1 | 119.2° | 120.1° |
| C3 | C1 | C2 | O12 | 91.1° | 120.0° |
| C3 | C1 | C2 | O11 | 88.4° | 60.0° |
| C1 | C3 | C8 | C4 | 172.8° | 179.6° |
| C1 | C3 | C8 | C7 | 172.1° | 180.0° |
| C1 | C3 | C8 | H8 | 7.9° | 0.0° |
| C1 | C3 | C4 | C5 | 171.8° | 180.0° |
| C1 | C3 | C4 | H4 | 8.2° | 0.1° |
| C1 | C2 | O12 | O11 | 179.4° | 179.9° |
| C1 | C2 | O11 | HO11 | 179.4° | 180.0° |
| C2 | C1 | C3 | C8 | 95.4° | 100.0° |
| C2 | C1 | C3 | C4 | 77.4° | 80.3° |
| H1 | C1 | C2 | O12 | 28.1° | 120.0° |
| H1 | C1 | C2 | O11 | 152.4° | 60.1° |
| H1 | C1 | C3 | C8 | 24.5° | 20.0° |
| H1 | C1 | C3 | C4 | 162.8° | 159.6° |
| O12 | C2 | O11 | HO11 | 0.0° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C3 | C4 | C5 | 0.8° | 0.4° |
| C8 | C3 | C4 | H4 | 179.2° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.0° |
| C3 | C8 | C7 | C9 | 179.4° | 180.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.3° |
| C4 | C3 | C8 | H8 | 179.3° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.3° |
| C8 | C7 | C6 | C9 | 179.6° | 180.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C8 | C7 | C9 | N10 | 95.8° | 90.0° |
| C8 | C7 | C9 | H91 | 24.2° | 150.0° |
| C8 | C7 | C9 | H92 | 144.2° | 30.1° |
| H8 | C8 | C7 | C6 | 179.8° | 180.0° |
| H8 | C8 | C7 | C9 | 0.6° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C9 | 179.8° | 179.7° |
| H5 | C5 | C6 | C7 | 179.9° | 179.7° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C7 | C9 | N10 | 83.8° | 90.0° |
| C6 | C7 | C9 | H91 | 156.2° | 30.0° |
| C6 | C7 | C9 | H92 | 36.2° | 149.9° |
| H6 | C6 | C7 | C9 | 0.2° | 0.0° |
| C7 | C9 | N10 | H91 | 120.0° | 120.0° |
| C7 | C9 | N10 | H92 | 119.9° | 120.1° |
| C7 | C9 | H91 | H92 | 119.9° | 120.0° |
| C7 | C9 | N10 | H101 | 177.1° | 180.0° |
| C7 | C9 | N10 | H102 | 57.1° | 56.1° |
| N10 | C9 | H91 | H92 | 120.0° | 120.0° |
| C9 | N10 | H101 | H102 | 120.0° | 124.0° |
| H91 | C9 | N10 | H101 | 62.8° | 59.9° |
| H91 | C9 | N10 | H102 | 177.1° | 176.1° |
| H92 | C9 | N10 | H101 | 57.2° | 60.0° |
| H92 | C9 | N10 | H102 | 62.8° | 64.0° |
