9TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | P02 | doub | 1.48Å | 1.48Å | |
| P02 | O31 | sing | 1.61Å | 1.48Å | |
| P02 | O01 | sing | 1.61Å | 1.48Å | |
| P02 | O04 | sing | 1.61Å | 1.61Å | |
| O04 | C05 | sing | 1.43Å | 1.40Å | |
| C05 | C06 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C06 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.34Å | |
| C08 | N09 | doub | 1.31Å | 1.30Å | |
| O23 | C22 | doub | 1.22Å | 1.25Å | |
| C30 | N29 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | N09 | sing | 1.34Å | 1.45Å | |
| C10 | C22 | sing | 1.38Å | 1.54Å | |
| C07 | C25 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | C16 | sing | 1.51Å | 1.54Å | |
| C22 | O24 | sing | 1.35Å | 1.25Å | |
| N29 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | O26 | sing | 1.36Å | 1.35Å | |
| O17 | C16 | doub | 1.21Å | 1.21Å | |
| C27 | C28 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.34Å | 1.47Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.42Å | |
| C14 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å | |
| O26 | H19 | sing | 0.97Å | 0.95Å | |
| O31 | H20 | sing | 0.97Å | 0.95Å | |
| N09 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | P02 | O31 | 109.6° | 109.4° |
| O03 | P02 | O01 | 109.9° | 109.4° |
| O03 | P02 | O04 | 109.2° | 109.5° |
| O31 | P02 | O01 | 109.2° | 109.5° |
| O31 | P02 | O04 | 109.1° | 109.5° |
| P02 | O31 | H20 | 109.5° | 114.0° |
| O01 | P02 | O04 | 109.9° | 109.5° |
| P02 | O01 | H17 | 109.5° | 114.0° |
| P02 | O04 | C05 | 115.4° | 123.0° |
| O04 | C05 | C06 | 109.2° | 109.5° |
| O04 | C05 | H1 | 109.6° | 109.5° |
| O04 | C05 | H2 | 109.5° | 109.5° |
| C05 | C06 | C30 | 120.9° | 120.5° |
| C05 | C06 | C07 | 119.8° | 120.5° |
| C06 | C05 | H1 | 109.6° | 109.5° |
| C06 | C05 | H2 | 109.5° | 109.4° |
| C10 | C11 | C12 | 112.0° | 109.5° |
| C11 | C10 | N09 | 121.8° | 120.0° |
| C11 | C10 | C22 | 120.1° | 120.0° |
| C10 | C11 | H5 | 108.8° | 109.4° |
| C10 | C11 | H6 | 108.9° | 109.4° |
| C11 | C12 | C13 | 112.3° | 110.5° |
| C11 | C12 | C16 | 111.3° | 110.5° |
| C12 | C11 | H5 | 108.8° | 109.5° |
| C12 | C11 | H6 | 108.8° | 109.5° |
| C11 | C12 | H7 | 110.2° | 110.4° |
| C30 | C06 | C07 | 119.3° | 119.0° |
| C06 | C30 | N29 | 119.8° | 121.0° |
| C06 | C30 | H15 | 120.1° | 119.5° |
| C06 | C07 | C08 | 120.3° | 121.0° |
| C06 | C07 | C25 | 119.6° | 118.0° |
| C07 | C08 | N09 | 119.0° | 120.0° |
| C08 | C07 | C25 | 120.1° | 121.0° |
| C07 | C08 | H3 | 120.5° | 120.0° |
| C08 | N09 | C10 | 123.2° | 120.0° |
| N09 | C08 | H3 | 120.5° | 119.9° |
| C08 | N09 | H21 | 118.4° | 120.0° |
| O23 | C22 | C10 | 120.4° | 120.0° |
| O23 | C22 | O24 | 119.9° | 119.9° |
| C30 | N29 | C27 | 122.3° | 122.3° |
| N29 | C30 | H15 | 120.1° | 119.5° |
| N09 | C10 | C22 | 116.9° | 120.0° |
| C10 | N09 | H21 | 118.4° | 120.0° |
| C10 | C22 | O24 | 119.7° | 120.0° |
| C07 | C25 | C27 | 119.1° | 118.8° |
| C07 | C25 | O26 | 120.7° | 120.6° |
| C13 | C12 | C16 | 102.1° | 104.1° |
| C12 | C13 | C21 | 129.3° | 132.9° |
| C12 | C13 | C14 | 109.5° | 106.3° |
| C13 | C12 | H7 | 110.7° | 110.6° |
| C12 | C16 | O17 | 125.2° | 126.5° |
| C12 | C16 | N15 | 109.8° | 107.1° |
| C16 | C12 | H7 | 110.0° | 110.6° |
| C22 | O24 | H18 | 109.5° | 114.0° |
| N29 | C27 | C25 | 119.9° | 120.8° |
| N29 | C27 | C28 | 120.5° | 119.6° |
| C13 | C21 | C20 | 118.3° | 120.0° |
| C21 | C13 | C14 | 121.2° | 120.8° |
| C13 | C21 | H11 | 120.8° | 120.0° |
| C21 | C20 | C19 | 120.6° | 119.8° |
| C21 | C20 | H10 | 119.7° | 120.1° |
| C20 | C21 | H11 | 120.8° | 120.0° |
| C27 | C25 | O26 | 120.2° | 120.6° |
| C25 | C27 | C28 | 119.6° | 119.5° |
| C25 | O26 | H19 | 109.5° | 114.0° |
| O17 | C16 | N15 | 125.0° | 126.4° |
| C27 | C28 | H12 | 109.5° | 109.5° |
| C27 | C28 | H13 | 109.5° | 109.4° |
| C27 | C28 | H14 | 109.5° | 109.5° |
| C13 | C14 | N15 | 113.8° | 110.2° |
| C13 | C14 | C18 | 120.8° | 119.0° |
| C16 | N15 | C14 | 104.8° | 112.2° |
| C16 | N15 | H16 | 127.6° | 123.9° |
| C20 | C19 | C18 | 120.4° | 120.4° |
| C20 | C19 | H9 | 119.9° | 119.8° |
| C19 | C20 | H10 | 119.7° | 120.1° |
| N15 | C14 | C18 | 125.3° | 130.8° |
| C14 | N15 | H16 | 127.6° | 123.9° |
| C14 | C18 | C19 | 118.7° | 120.1° |
| C14 | C18 | H8 | 120.7° | 119.9° |
| C19 | C18 | H8 | 120.7° | 120.0° |
| C18 | C19 | H9 | 119.8° | 119.8° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.5° |
| H12 | C28 | H14 | 109.4° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | P02 | O31 | O01 | 120.4° | 120.0° |
| O03 | P02 | O31 | O04 | 119.5° | 120.0° |
| O03 | P02 | O01 | O04 | 120.2° | 120.0° |
| O03 | P02 | O04 | C05 | 179.9° | 55.0° |
| O03 | P02 | O01 | H17 | 0.0° | 60.0° |
| O03 | P02 | O31 | H20 | 0.0° | 179.9° |
| O31 | P02 | O01 | O04 | 119.6° | 120.1° |
| O31 | P02 | O04 | C05 | 60.3° | 65.0° |
| O31 | P02 | O01 | H17 | 120.3° | 59.9° |
| O01 | P02 | O04 | C05 | 59.4° | 175.0° |
| O01 | P02 | O31 | H20 | 120.4° | 60.0° |
| P02 | O04 | C05 | C06 | 149.9° | 180.0° |
| P02 | O04 | C05 | H1 | 29.9° | 60.0° |
| P02 | O04 | C05 | H2 | 90.1° | 60.0° |
| O04 | P02 | O01 | H17 | 120.2° | 180.0° |
| O04 | P02 | O31 | H20 | 119.5° | 60.1° |
| O04 | C05 | C06 | H1 | 120.0° | 120.0° |
| O04 | C05 | C06 | H2 | 119.9° | 120.0° |
| O04 | C05 | C06 | C30 | 93.2° | 0.0° |
| O04 | C05 | C06 | C07 | 87.0° | 179.7° |
| O04 | C05 | H1 | H2 | 120.1° | 120.0° |
| C05 | C06 | C30 | C07 | 179.8° | 179.7° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C05 | C06 | C30 | N29 | 180.0° | 179.7° |
| C05 | C06 | C07 | C25 | 179.9° | 180.0° |
| C06 | C05 | H1 | H2 | 120.1° | 120.0° |
| C05 | C06 | C30 | H15 | 0.0° | 0.0° |
| C10 | C11 | C12 | H5 | 120.4° | 120.0° |
| C10 | C11 | C12 | H6 | 120.4° | 120.0° |
| C11 | C10 | N09 | C08 | 4.7° | 155.0° |
| C11 | C10 | C22 | O23 | 1.6° | 143.0° |
| C11 | C10 | N09 | C22 | 167.2° | 180.0° |
| C10 | C11 | C12 | C13 | 59.5° | 177.5° |
| C10 | C11 | C12 | C16 | 54.3° | 67.9° |
| C11 | C10 | C22 | O24 | 178.7° | 36.9° |
| C10 | C11 | H5 | H6 | 118.9° | 120.0° |
| C10 | C11 | C12 | H7 | 176.6° | 54.8° |
| C11 | C10 | N09 | H21 | 175.3° | 25.0° |
| C12 | C11 | C10 | N09 | 98.0° | 64.4° |
| C12 | C11 | C10 | C22 | 95.2° | 115.6° |
| C11 | C12 | C13 | C16 | 119.3° | 118.6° |
| C11 | C12 | C13 | H7 | 123.7° | 122.6° |
| C11 | C12 | C16 | H7 | 122.4° | 122.6° |
| C11 | C12 | C13 | C21 | 61.1° | 61.4° |
| C11 | C12 | C16 | O17 | 60.1° | 61.4° |
| C11 | C12 | C13 | C14 | 118.8° | 118.7° |
| C11 | C12 | C16 | N15 | 119.5° | 118.7° |
| C12 | C11 | H5 | H6 | 118.9° | 120.0° |
| C30 | C06 | C07 | C08 | 179.9° | 179.7° |
| C06 | C30 | N29 | H15 | 180.0° | 179.7° |
| C30 | C06 | C07 | C25 | 0.4° | 0.3° |
| C06 | C30 | N29 | C27 | 0.0° | 0.6° |
| C30 | C06 | C05 | H1 | 146.8° | 120.0° |
| C30 | C06 | C05 | H2 | 26.7° | 120.0° |
| C06 | C07 | C08 | C25 | 179.7° | 180.0° |
| C06 | C07 | C08 | N09 | 169.6° | 174.4° |
| C07 | C06 | C30 | N29 | 0.2° | 0.6° |
| C06 | C07 | C25 | C27 | 0.3° | 0.0° |
| C06 | C07 | C25 | O26 | 179.8° | 180.0° |
| C07 | C06 | C05 | H1 | 33.0° | 59.7° |
| C07 | C06 | C05 | H2 | 153.1° | 60.3° |
| C06 | C07 | C08 | H3 | 10.4° | 5.6° |
| C07 | C06 | C30 | H15 | 179.8° | 179.7° |
| C07 | C08 | N09 | H3 | 180.0° | 180.0° |
| C07 | C08 | N09 | C10 | 179.9° | 173.2° |
| C08 | C07 | C25 | C27 | 180.0° | 180.0° |
| C08 | C07 | C25 | O26 | 0.1° | 0.0° |
| C07 | C08 | N09 | H21 | 0.1° | 6.7° |
| C08 | N09 | C10 | H21 | 180.0° | 179.9° |
| C08 | N09 | C10 | C22 | 162.5° | 25.0° |
| N09 | C08 | C07 | C25 | 10.7° | 5.6° |
| O23 | C22 | C10 | N09 | 165.9° | 36.9° |
| O23 | C22 | C10 | O24 | 179.8° | 180.0° |
| O23 | C22 | O24 | H18 | 0.0° | 0.0° |
| C30 | N29 | C27 | C25 | 0.1° | 0.3° |
| C30 | N29 | C27 | C28 | 180.0° | 179.7° |
| N09 | C10 | C22 | O24 | 13.9° | 143.1° |
| C10 | N09 | C08 | H3 | 0.0° | 6.8° |
| N09 | C10 | C11 | H5 | 141.6° | 175.6° |
| N09 | C10 | C11 | H6 | 22.3° | 55.6° |
| C22 | C10 | C11 | H5 | 25.2° | 4.4° |
| C22 | C10 | C11 | H6 | 144.4° | 124.4° |
| C10 | C22 | O24 | H18 | 179.8° | 180.0° |
| C22 | C10 | N09 | H21 | 17.5° | 154.9° |
| C07 | C25 | C27 | N29 | 0.1° | 0.0° |
| C07 | C25 | C27 | O26 | 179.9° | 179.9° |
| C07 | C25 | C27 | C28 | 179.9° | 180.0° |
| C25 | C07 | C08 | H3 | 169.3° | 174.4° |
| C07 | C25 | O26 | H19 | 180.0° | 90.0° |
| C13 | C12 | C16 | H7 | 117.5° | 118.8° |
| C12 | C13 | C21 | C14 | 179.9° | 179.9° |
| C12 | C13 | C21 | C20 | 179.5° | 179.9° |
| C13 | C12 | C16 | O17 | 179.9° | 179.9° |
| C13 | C12 | C16 | N15 | 0.5° | 0.1° |
| C12 | C13 | C14 | N15 | 0.3° | 0.1° |
| C12 | C13 | C14 | C18 | 179.7° | 180.0° |
| C13 | C12 | C11 | H5 | 60.9° | 62.5° |
| C13 | C12 | C11 | H6 | 179.9° | 57.5° |
| C12 | C13 | C21 | H11 | 0.5° | 0.0° |
| C16 | C12 | C13 | C21 | 179.6° | 180.0° |
| C12 | C16 | O17 | N15 | 179.5° | 179.8° |
| C16 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C16 | N15 | C14 | 0.3° | 0.1° |
| C16 | C12 | C11 | H5 | 174.6° | 52.1° |
| C16 | C12 | C11 | H6 | 66.1° | 172.1° |
| C12 | C16 | N15 | H16 | 179.6° | 180.0° |
| N29 | C27 | C25 | C28 | 180.0° | 179.9° |
| N29 | C27 | C25 | O26 | 180.0° | 180.0° |
| N29 | C27 | C28 | H12 | 0.0° | 90.0° |
| N29 | C27 | C28 | H13 | 120.0° | 30.0° |
| N29 | C27 | C28 | H14 | 120.0° | 150.0° |
| C27 | N29 | C30 | H15 | 180.0° | 179.7° |
| C13 | C21 | C20 | H11 | 180.0° | 180.0° |
| C13 | C21 | C20 | C19 | 0.4° | 0.1° |
| C21 | C13 | C14 | N15 | 179.8° | 180.0° |
| C21 | C13 | C14 | C18 | 0.2° | 0.1° |
| C21 | C13 | C12 | H7 | 62.6° | 61.2° |
| C13 | C21 | C20 | H10 | 179.6° | 180.0° |
| C20 | C21 | C13 | C14 | 0.4° | 0.0° |
| C21 | C20 | C19 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C21 | C20 | C19 | H9 | 179.8° | 180.0° |
| C25 | C27 | C28 | H12 | 180.0° | 90.0° |
| C25 | C27 | C28 | H13 | 60.0° | 150.0° |
| C25 | C27 | C28 | H14 | 60.0° | 30.0° |
| C27 | C25 | O26 | H19 | 0.1° | 90.0° |
| O26 | C25 | C27 | C28 | 0.0° | 0.1° |
| O17 | C16 | N15 | C14 | 179.9° | 179.9° |
| O17 | C16 | C12 | H7 | 62.4° | 61.2° |
| O17 | C16 | N15 | H16 | 0.1° | 0.2° |
| C27 | C28 | H12 | H13 | 120.0° | 119.9° |
| C27 | C28 | H12 | H14 | 120.0° | 120.0° |
| C27 | C28 | H13 | H14 | 120.0° | 120.0° |
| C13 | C14 | N15 | C16 | 0.0° | 0.0° |
| C13 | C14 | N15 | C18 | 179.9° | 179.9° |
| C13 | C14 | C18 | C19 | 0.0° | 0.1° |
| C14 | C13 | C12 | H7 | 117.6° | 118.7° |
| C13 | C14 | C18 | H8 | 180.0° | 180.0° |
| C14 | C13 | C21 | H11 | 179.6° | 180.0° |
| C13 | C14 | N15 | H16 | 180.0° | 179.9° |
| C16 | N15 | C14 | H16 | 180.0° | 179.9° |
| C16 | N15 | C14 | C18 | 179.9° | 179.9° |
| N15 | C16 | C12 | H7 | 118.1° | 118.7° |
| C20 | C19 | C18 | C14 | 0.0° | 0.0° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 179.6° | 180.0° |
| N15 | C14 | C18 | C19 | 180.0° | 180.0° |
| N15 | C14 | C18 | H8 | 0.0° | 0.0° |
| C14 | C18 | C19 | H8 | 180.0° | 180.0° |
| C14 | C18 | C19 | H9 | 180.0° | 179.9° |
| C18 | C14 | N15 | H16 | 0.1° | 0.0° |
| C18 | C19 | C20 | H10 | 179.8° | 180.0° |
| H3 | C08 | N09 | H21 | 179.9° | 173.3° |
| H5 | C11 | C12 | H7 | 63.0° | 174.8° |
| H6 | C11 | C12 | H7 | 56.2° | 65.1° |
| H8 | C18 | C19 | H9 | 0.0° | 0.1° |
| H9 | C19 | C20 | H10 | 0.2° | 0.1° |
| H10 | C20 | C21 | H11 | 0.4° | 0.0° |
| H12 | C28 | H13 | H14 | 120.0° | 120.0° |
