TUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C24 | doub | 1.21Å | 1.25Å | |
| O16 | C22 | sing | 1.43Å | 1.42Å | |
| O17 | C23 | sing | 1.43Å | 1.41Å | |
| C24 | O19 | sing | 1.34Å | 1.25Å | |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| S | C21 | sing | 1.71Å | 1.80Å | |
| S | C20 | sing | 1.81Å | 1.82Å | |
| C21 | O15 | doub | 1.21Å | 1.20Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | N6 | sing | 1.47Å | 1.45Å | |
| N6 | C18 | sing | 1.35Å | 1.33Å | |
| C18 | O14 | doub | 1.21Å | 1.23Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N4 | C11 | sing | 1.38Å | 1.33Å | |
| O13 | C15 | doub | 1.21Å | 1.23Å | |
| C16 | N5 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C15 | N5 | sing | 1.35Å | 1.33Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C12 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| O20 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | C1 | sing | 1.53Å | 1.55Å | |
| N1 | C9 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| N3 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | N | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | O | sing | 1.43Å | 1.43Å | |
| N | C8 | sing | 1.46Å | 1.45Å | |
| O7 | C8 | sing | 1.44Å | 1.41Å | |
| O7 | C5 | sing | 1.44Å | 1.44Å | |
| O | P | sing | 1.61Å | 1.58Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O6 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| O2 | P | doub | 1.48Å | 1.48Å | |
| P | O3 | sing | 1.61Å | 1.60Å | |
| P | O1 | sing | 1.61Å | 1.48Å | |
| C7 | O8 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| O3 | P1 | sing | 1.61Å | 1.60Å | |
| O6 | P1 | sing | 1.61Å | 1.58Å | |
| C6 | O9 | sing | 1.43Å | 1.44Å | |
| P1 | O4 | doub | 1.48Å | 1.48Å | |
| P1 | O5 | sing | 1.61Å | 1.48Å | |
| O9 | P2 | sing | 1.61Å | 1.62Å | |
| O10 | P2 | doub | 1.48Å | 1.51Å | |
| P2 | O11 | sing | 1.61Å | 1.51Å | |
| P2 | O12 | sing | 1.61Å | 1.51Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| O5 | H35 | sing | 0.97Å | 0.95Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| O8 | H18 | sing | 0.97Å | 0.95Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| O1 | H36 | sing | 0.97Å | 0.95Å | |
| O11 | H37 | sing | 0.97Å | 0.95Å | |
| O12 | H38 | sing | 0.97Å | 0.95Å | |
| O16 | H31 | sing | 0.97Å | 0.95Å | |
| O17 | H33 | sing | 0.97Å | 0.95Å | |
| O19 | H39 | sing | 0.97Å | 0.95Å | |
| O20 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C24 | O19 | 125.9° | 120.0° |
| O18 | C24 | C23 | 117.1° | 120.0° |
| O16 | C22 | C23 | 108.9° | 109.5° |
| O16 | C22 | C21 | 106.9° | 109.5° |
| O16 | C22 | H30 | 111.1° | 109.5° |
| C22 | O16 | H31 | 109.5° | 114.0° |
| O17 | C23 | C24 | 111.3° | 109.5° |
| O17 | C23 | C22 | 110.1° | 109.5° |
| O17 | C23 | H32 | 110.0° | 109.5° |
| C23 | O17 | H33 | 109.5° | 114.0° |
| O19 | C24 | C23 | 116.9° | 120.0° |
| C24 | O19 | H39 | 109.5° | 117.0° |
| C24 | C23 | C22 | 108.3° | 109.4° |
| C24 | C23 | H32 | 108.5° | 109.4° |
| C23 | C22 | C21 | 110.6° | 109.4° |
| C23 | C22 | H30 | 109.5° | 109.5° |
| C22 | C23 | H32 | 108.5° | 109.5° |
| C22 | C21 | S | 115.2° | 120.0° |
| C22 | C21 | O15 | 125.6° | 120.0° |
| C21 | C22 | H30 | 109.8° | 109.4° |
| C21 | S | C20 | 101.0° | 100.0° |
| S | C21 | O15 | 119.2° | 120.0° |
| S | C20 | C19 | 109.4° | 109.4° |
| S | C20 | H28 | 109.5° | 109.5° |
| S | C20 | H29 | 109.5° | 109.4° |
| C20 | C19 | N6 | 110.9° | 109.5° |
| C20 | C19 | H27 | 109.1° | 109.5° |
| C20 | C19 | H26 | 109.1° | 109.4° |
| C19 | C20 | H28 | 109.5° | 109.5° |
| C19 | C20 | H29 | 109.5° | 109.5° |
| C19 | N6 | C18 | 123.1° | 120.0° |
| N6 | C19 | H27 | 109.1° | 109.5° |
| N6 | C19 | H26 | 109.1° | 109.5° |
| C19 | N6 | H25 | 118.5° | 120.0° |
| N6 | C18 | O14 | 122.8° | 120.0° |
| N6 | C18 | C17 | 115.9° | 120.0° |
| C18 | N6 | H25 | 118.4° | 120.0° |
| O14 | C18 | C17 | 121.3° | 120.0° |
| C18 | C17 | C16 | 112.1° | 109.5° |
| C18 | C17 | H24 | 108.8° | 109.5° |
| C18 | C17 | H23 | 108.8° | 109.4° |
| C17 | C16 | N5 | 112.0° | 109.5° |
| C17 | C16 | H21 | 108.8° | 109.5° |
| C17 | C16 | H22 | 108.9° | 109.5° |
| C16 | C17 | H24 | 108.8° | 109.5° |
| C16 | C17 | H23 | 108.8° | 109.5° |
| N4 | C11 | N2 | 118.3° | 120.8° |
| N4 | C11 | C10 | 123.8° | 120.8° |
| C11 | N4 | H17 | 109.5° | 120.0° |
| C11 | N4 | H16 | 109.5° | 120.0° |
| O13 | C15 | N5 | 122.8° | 120.0° |
| O13 | C15 | C14 | 120.6° | 120.0° |
| C16 | N5 | C15 | 122.5° | 120.0° |
| N5 | C16 | H21 | 108.8° | 109.4° |
| N5 | C16 | H22 | 108.8° | 109.5° |
| C16 | N5 | H20 | 118.8° | 120.0° |
| C11 | N2 | C12 | 118.5° | 121.2° |
| N2 | C11 | C10 | 117.9° | 118.5° |
| N2 | C12 | N3 | 128.7° | 122.5° |
| N2 | C12 | H15 | 115.7° | 118.7° |
| C11 | C10 | N1 | 132.5° | 134.7° |
| C11 | C10 | C13 | 117.1° | 118.2° |
| C2 | C1 | C14 | 109.5° | 109.5° |
| C2 | C1 | C | 110.1° | 109.5° |
| C2 | C1 | C3 | 108.3° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.4° |
| N5 | C15 | C14 | 116.6° | 120.0° |
| C15 | N5 | H20 | 118.7° | 120.0° |
| C15 | C14 | O20 | 110.5° | 109.5° |
| C15 | C14 | C1 | 111.4° | 109.4° |
| C15 | C14 | H19 | 107.4° | 109.4° |
| C12 | N3 | C13 | 111.5° | 120.6° |
| N3 | C12 | H15 | 115.7° | 118.8° |
| N1 | C10 | C13 | 110.4° | 107.1° |
| C10 | N1 | C9 | 103.9° | 109.4° |
| C10 | C13 | N3 | 126.3° | 119.1° |
| C10 | C13 | N | 106.0° | 106.0° |
| O20 | C14 | C1 | 111.7° | 109.5° |
| O20 | C14 | H19 | 108.7° | 109.5° |
| C14 | O20 | H34 | 109.5° | 114.0° |
| C14 | C1 | C | 109.9° | 109.5° |
| C14 | C1 | C3 | 109.8° | 109.5° |
| C1 | C14 | H19 | 107.0° | 109.5° |
| N1 | C9 | N | 113.5° | 110.0° |
| N1 | C9 | H14 | 123.2° | 125.0° |
| C | C1 | C3 | 109.2° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C3 | O | 109.8° | 109.5° |
| C1 | C3 | H6 | 109.4° | 109.5° |
| C1 | C3 | H7 | 109.4° | 109.5° |
| N3 | C13 | N | 127.7° | 134.8° |
| C13 | N | C9 | 106.2° | 107.4° |
| C13 | N | C8 | 124.9° | 126.3° |
| C9 | N | C8 | 128.9° | 126.3° |
| N | C9 | H14 | 123.2° | 125.0° |
| C3 | O | P | 120.9° | 123.0° |
| O | C3 | H6 | 109.4° | 109.4° |
| O | C3 | H7 | 109.4° | 109.4° |
| N | C8 | O7 | 109.1° | 110.5° |
| N | C8 | C7 | 115.5° | 110.4° |
| N | C8 | H13 | 109.1° | 110.3° |
| C8 | O7 | C5 | 106.9° | 105.3° |
| O7 | C8 | C7 | 104.9° | 104.8° |
| O7 | C8 | H13 | 109.7° | 110.4° |
| O7 | C5 | C4 | 110.2° | 110.4° |
| O7 | C5 | C6 | 105.8° | 104.8° |
| O7 | C5 | H10 | 108.6° | 110.4° |
| O | P | O2 | 110.9° | 109.5° |
| O | P | O3 | 99.2° | 109.5° |
| O | P | O1 | 106.2° | 109.4° |
| C8 | C7 | O8 | 111.8° | 110.5° |
| C8 | C7 | C6 | 98.4° | 104.1° |
| C8 | C7 | H12 | 110.9° | 110.6° |
| C7 | C8 | H13 | 108.3° | 110.4° |
| C5 | C4 | O6 | 106.6° | 109.5° |
| C4 | C5 | C6 | 116.6° | 110.4° |
| C5 | C4 | H9 | 110.2° | 109.5° |
| C5 | C4 | H8 | 110.2° | 109.5° |
| C4 | C5 | H10 | 107.8° | 110.4° |
| C4 | O6 | P1 | 119.8° | 123.0° |
| O6 | C4 | H9 | 110.2° | 109.5° |
| O6 | C4 | H8 | 110.2° | 109.5° |
| C5 | C6 | C7 | 103.7° | 104.1° |
| C5 | C6 | O9 | 111.5° | 110.6° |
| C6 | C5 | H10 | 107.5° | 110.3° |
| C5 | C6 | H11 | 108.3° | 110.5° |
| O2 | P | O3 | 108.8° | 109.4° |
| O2 | P | O1 | 119.7° | 109.5° |
| O3 | P | O1 | 110.1° | 109.5° |
| P | O3 | P1 | 131.8° | 134.0° |
| P | O1 | H36 | 109.5° | 114.0° |
| O8 | C7 | C6 | 111.8° | 110.5° |
| O8 | C7 | H12 | 112.4° | 110.4° |
| C7 | O8 | H18 | 109.5° | 114.0° |
| C7 | C6 | O9 | 115.1° | 110.5° |
| C7 | C6 | H11 | 108.4° | 110.6° |
| C6 | C7 | H12 | 110.8° | 110.6° |
| O3 | P1 | O6 | 102.3° | 109.5° |
| O3 | P1 | O4 | 108.2° | 109.5° |
| O3 | P1 | O5 | 108.5° | 109.5° |
| O6 | P1 | O4 | 110.7° | 109.4° |
| O6 | P1 | O5 | 106.0° | 109.5° |
| C6 | O9 | P2 | 122.7° | 123.0° |
| O9 | C6 | H11 | 109.5° | 110.4° |
| O4 | P1 | O5 | 119.8° | 109.5° |
| P1 | O5 | H35 | 109.5° | 114.0° |
| O9 | P2 | O10 | 105.3° | 109.5° |
| O9 | P2 | O11 | 105.0° | 109.4° |
| O9 | P2 | O12 | 106.0° | 109.5° |
| O10 | P2 | O11 | 113.3° | 109.5° |
| O10 | P2 | O12 | 113.0° | 109.5° |
| O11 | P2 | O12 | 113.3° | 109.4° |
| P2 | O11 | H37 | 109.5° | 114.0° |
| P2 | O12 | H38 | 109.5° | 114.0° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H17 | N4 | H16 | 109.5° | 120.0° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H24 | C17 | H23 | 109.5° | 109.5° |
| H27 | C19 | H26 | 109.5° | 109.5° |
| H5 | C2 | H3 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H28 | C20 | H29 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C24 | C23 | O17 | 0.8° | 5.0° |
| O18 | C24 | O19 | C23 | 176.5° | 180.0° |
| O18 | C24 | C23 | C22 | 122.0° | 115.0° |
| O18 | C24 | C23 | H32 | 120.4° | 125.0° |
| O18 | C24 | O19 | H39 | 0.0° | 0.0° |
| O16 | C22 | C23 | O17 | 53.8° | 65.0° |
| O16 | C22 | C23 | C24 | 68.1° | 55.0° |
| O16 | C22 | C23 | C21 | 117.2° | 120.0° |
| O16 | C22 | C23 | H30 | 121.6° | 120.1° |
| O16 | C22 | C21 | H30 | 120.6° | 120.0° |
| O16 | C22 | C21 | S | 2.8° | 175.0° |
| O16 | C22 | C21 | O15 | 179.1° | 5.0° |
| O16 | C22 | C23 | H32 | 174.3° | 175.0° |
| O17 | C23 | C24 | O19 | 176.0° | 175.0° |
| O17 | C23 | C24 | C22 | 121.2° | 120.0° |
| O17 | C23 | C24 | H32 | 121.2° | 120.0° |
| O17 | C23 | C22 | H32 | 120.5° | 120.0° |
| O17 | C23 | C22 | C21 | 63.4° | 55.0° |
| O17 | C23 | C22 | H30 | 175.4° | 175.0° |
| O19 | C24 | C23 | C22 | 54.8° | 65.0° |
| O19 | C24 | C23 | H32 | 62.8° | 55.0° |
| C24 | C23 | C22 | H32 | 117.6° | 120.0° |
| C24 | C23 | C22 | C21 | 174.6° | 175.0° |
| C24 | C23 | C22 | H30 | 53.5° | 65.0° |
| C24 | C23 | O17 | H33 | 0.4° | 60.0° |
| C23 | C24 | O19 | H39 | 176.4° | 180.0° |
| C23 | C22 | C21 | H30 | 120.9° | 120.0° |
| C23 | C22 | C21 | S | 121.3° | 65.0° |
| C23 | C22 | C21 | O15 | 60.6° | 115.0° |
| C23 | C22 | O16 | H31 | 180.0° | 59.9° |
| C22 | C23 | O17 | H33 | 120.5° | 60.0° |
| C22 | C21 | S | O15 | 178.3° | 180.0° |
| C22 | C21 | S | C20 | 175.2° | 180.0° |
| C21 | C22 | C23 | H32 | 57.0° | 65.0° |
| C21 | C22 | O16 | H31 | 60.4° | 60.0° |
| C21 | S | C20 | C19 | 82.3° | 180.0° |
| C21 | S | C20 | H28 | 37.7° | 60.0° |
| C21 | S | C20 | H29 | 157.7° | 60.0° |
| S | C21 | C22 | H30 | 117.8° | 55.0° |
| C20 | S | C21 | O15 | 3.0° | 0.0° |
| S | C20 | C19 | H28 | 120.0° | 120.0° |
| S | C20 | C19 | H29 | 120.0° | 120.0° |
| S | C20 | C19 | N6 | 177.5° | 180.0° |
| S | C20 | C19 | H27 | 57.3° | 60.0° |
| S | C20 | C19 | H26 | 62.3° | 60.0° |
| S | C20 | H28 | H29 | 120.0° | 120.0° |
| O15 | C21 | C22 | H30 | 60.3° | 125.0° |
| C20 | C19 | N6 | H27 | 120.2° | 120.0° |
| C20 | C19 | N6 | H26 | 120.2° | 120.0° |
| C20 | C19 | N6 | C18 | 80.0° | 180.0° |
| C20 | C19 | H27 | H26 | 119.4° | 120.0° |
| C19 | C20 | H28 | H29 | 120.1° | 120.1° |
| C20 | C19 | N6 | H25 | 100.0° | 0.0° |
| C19 | N6 | C18 | H25 | 180.0° | 180.0° |
| C19 | N6 | C18 | O14 | 5.7° | 0.0° |
| C19 | N6 | C18 | C17 | 174.5° | 180.0° |
| N6 | C19 | H27 | H26 | 119.3° | 120.0° |
| N6 | C19 | C20 | H28 | 62.5° | 60.0° |
| N6 | C19 | C20 | H29 | 57.5° | 60.0° |
| N6 | C18 | O14 | C17 | 179.8° | 180.0° |
| N6 | C18 | C17 | C16 | 130.0° | 180.0° |
| N6 | C18 | C17 | H24 | 109.6° | 60.0° |
| N6 | C18 | C17 | H23 | 9.6° | 60.0° |
| C18 | N6 | C19 | H27 | 159.8° | 60.0° |
| C18 | N6 | C19 | H26 | 40.2° | 60.0° |
| O14 | C18 | C17 | C16 | 49.8° | 0.0° |
| O14 | C18 | C17 | H24 | 70.5° | 120.0° |
| O14 | C18 | C17 | H23 | 170.2° | 120.0° |
| O14 | C18 | N6 | H25 | 174.3° | 180.0° |
| C18 | C17 | C16 | H24 | 120.4° | 120.0° |
| C18 | C17 | C16 | H23 | 120.4° | 119.9° |
| C18 | C17 | C16 | N5 | 179.1° | 180.0° |
| C18 | C17 | C16 | H21 | 58.7° | 60.0° |
| C18 | C17 | C16 | H22 | 60.5° | 60.0° |
| C18 | C17 | H24 | H23 | 118.8° | 120.0° |
| C17 | C18 | N6 | H25 | 5.5° | 0.1° |
| C17 | C16 | N5 | H21 | 120.4° | 120.0° |
| C17 | C16 | N5 | H22 | 120.4° | 120.1° |
| C17 | C16 | N5 | C15 | 72.1° | 180.0° |
| C17 | C16 | H21 | H22 | 118.9° | 120.0° |
| C16 | C17 | H24 | H23 | 118.8° | 120.0° |
| C17 | C16 | N5 | H20 | 108.0° | 0.0° |
| N4 | C11 | N2 | C10 | 178.1° | 179.9° |
| N4 | C11 | N2 | C12 | 177.8° | 180.0° |
| N4 | C11 | C10 | N1 | 1.2° | 0.0° |
| N4 | C11 | C10 | C13 | 177.5° | 180.0° |
| C11 | N4 | H17 | H16 | 120.0° | 180.0° |
| O13 | C15 | N5 | C16 | 0.1° | 5.4° |
| O13 | C15 | N5 | C14 | 179.2° | 180.0° |
| O13 | C15 | C14 | O20 | 44.0° | 10.4° |
| O13 | C15 | C14 | C1 | 80.8° | 109.6° |
| O13 | C15 | C14 | H19 | 162.4° | 130.4° |
| O13 | C15 | N5 | H20 | 179.9° | 174.6° |
| C16 | N5 | C15 | H20 | 180.0° | 180.0° |
| C16 | N5 | C15 | C14 | 179.3° | 174.6° |
| N5 | C16 | H21 | H22 | 118.8° | 120.0° |
| N5 | C16 | C17 | H24 | 60.5° | 60.0° |
| N5 | C16 | C17 | H23 | 58.7° | 60.1° |
| C11 | N2 | C12 | N3 | 0.4° | 0.1° |
| N2 | C11 | C10 | N1 | 179.1° | 180.0° |
| N2 | C11 | C10 | C13 | 0.4° | 0.1° |
| C11 | N2 | C12 | H15 | 179.6° | 180.0° |
| N2 | C11 | N4 | H17 | 0.0° | 0.0° |
| N2 | C11 | N4 | H16 | 120.0° | 180.0° |
| C12 | N2 | C11 | C10 | 0.3° | 0.0° |
| N2 | C12 | N3 | H15 | 180.0° | 179.9° |
| N2 | C12 | N3 | C13 | 0.5° | 0.1° |
| C11 | C10 | N1 | C13 | 178.8° | 180.0° |
| C11 | C10 | N1 | C9 | 177.9° | 180.0° |
| C11 | C10 | C13 | N3 | 0.6° | 0.1° |
| C11 | C10 | C13 | N | 178.3° | 180.0° |
| C10 | C11 | N4 | H17 | 178.0° | 180.0° |
| C10 | C11 | N4 | H16 | 57.9° | 0.0° |
| C2 | C1 | C14 | C15 | 67.0° | 65.2° |
| C2 | C1 | C14 | O20 | 57.1° | 174.8° |
| C2 | C1 | C14 | C | 121.0° | 120.0° |
| C2 | C1 | C14 | C3 | 118.8° | 120.0° |
| C2 | C1 | C | C3 | 118.8° | 120.0° |
| C2 | C1 | C3 | O | 174.3° | 60.0° |
| C2 | C1 | C14 | H19 | 175.9° | 54.7° |
| C2 | C1 | C | H2 | 180.0° | 65.1° |
| C2 | C1 | C | H | 60.0° | 54.9° |
| C2 | C1 | C | H1 | 60.0° | 175.0° |
| C1 | C2 | H5 | H3 | 120.0° | 120.0° |
| C1 | C2 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 119.9° |
| C2 | C1 | C3 | H6 | 65.6° | 180.0° |
| C2 | C1 | C3 | H7 | 54.3° | 60.0° |
| N5 | C15 | C14 | O20 | 136.8° | 169.6° |
| N5 | C15 | C14 | C1 | 98.4° | 70.3° |
| N5 | C15 | C14 | H19 | 18.4° | 49.6° |
| C15 | N5 | C16 | H21 | 48.3° | 60.0° |
| C15 | N5 | C16 | H22 | 167.5° | 60.0° |
| C15 | C14 | O20 | C1 | 124.6° | 120.0° |
| C15 | C14 | O20 | H19 | 117.6° | 120.0° |
| C15 | C14 | C1 | H19 | 117.1° | 119.9° |
| C15 | C14 | C1 | C | 54.0° | 174.7° |
| C15 | C14 | C1 | C3 | 174.2° | 54.8° |
| C14 | C15 | N5 | H20 | 0.7° | 5.4° |
| C15 | C14 | O20 | H34 | 17.9° | 60.0° |
| C12 | N3 | C13 | C10 | 0.6° | 0.1° |
| C12 | N3 | C13 | N | 178.1° | 180.0° |
| N1 | C10 | C13 | N3 | 179.6° | 179.9° |
| N1 | C10 | C13 | N | 0.7° | 0.0° |
| C10 | N1 | C9 | N | 0.7° | 0.0° |
| C10 | N1 | C9 | H14 | 179.2° | 180.0° |
| C13 | C10 | N1 | C9 | 0.9° | 0.0° |
| C10 | C13 | N3 | N | 178.7° | 179.9° |
| C10 | C13 | N | C9 | 0.2° | 0.0° |
| C10 | C13 | N | C8 | 179.3° | 180.0° |
| O20 | C14 | C1 | H19 | 118.8° | 120.1° |
| O20 | C14 | C1 | C | 178.2° | 54.7° |
| O20 | C14 | C1 | C3 | 61.7° | 65.2° |
| C14 | C1 | C | C3 | 120.5° | 120.0° |
| C14 | C1 | C3 | O | 54.8° | 180.0° |
| C14 | C1 | C | H2 | 59.4° | 55.0° |
| C14 | C1 | C | H | 60.7° | 175.0° |
| C14 | C1 | C | H1 | 179.4° | 65.0° |
| C14 | C1 | C2 | H5 | 180.0° | 65.6° |
| C14 | C1 | C2 | H3 | 60.0° | 174.4° |
| C14 | C1 | C2 | H4 | 60.0° | 54.4° |
| C14 | C1 | C3 | H6 | 174.9° | 60.0° |
| C14 | C1 | C3 | H7 | 65.2° | 60.0° |
| C1 | C14 | O20 | H34 | 106.7° | 60.0° |
| N1 | C9 | N | C13 | 0.3° | 0.0° |
| N1 | C9 | N | H14 | 180.0° | 180.0° |
| N1 | C9 | N | C8 | 179.8° | 180.0° |
| C | C1 | C3 | O | 65.7° | 60.0° |
| C | C1 | C14 | H19 | 63.0° | 65.3° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 59.1° | 174.3° |
| C | C1 | C2 | H3 | 60.9° | 54.4° |
| C | C1 | C2 | H4 | 179.1° | 65.6° |
| C | C1 | C3 | H6 | 54.3° | 60.0° |
| C | C1 | C3 | H7 | 174.2° | 180.0° |
| C1 | C3 | O | H6 | 120.1° | 120.0° |
| C1 | C3 | O | H7 | 120.1° | 120.0° |
| C1 | C3 | O | P | 140.7° | 180.0° |
| C3 | C1 | C14 | H19 | 57.1° | 174.7° |
| C3 | C1 | C | H2 | 61.1° | 174.9° |
| C3 | C1 | C | H | 178.8° | 65.1° |
| C3 | C1 | C | H1 | 58.8° | 55.0° |
| C3 | C1 | C2 | H5 | 60.3° | 54.4° |
| C3 | C1 | C2 | H3 | 179.8° | 65.6° |
| C3 | C1 | C2 | H4 | 59.7° | 174.4° |
| C1 | C3 | H6 | H7 | 119.9° | 120.1° |
| N3 | C13 | N | C9 | 179.1° | 179.9° |
| N3 | C13 | N | C8 | 0.3° | 0.1° |
| C13 | N3 | C12 | H15 | 179.5° | 180.0° |
| C13 | N | C9 | C8 | 179.4° | 180.0° |
| C13 | N | C8 | O7 | 87.5° | 159.5° |
| C13 | N | C8 | C7 | 154.7° | 85.0° |
| C13 | N | C8 | H13 | 32.4° | 37.2° |
| C13 | N | C9 | H14 | 179.6° | 180.0° |
| C9 | N | C8 | O7 | 91.9° | 20.5° |
| C9 | N | C8 | C7 | 26.0° | 94.9° |
| C9 | N | C8 | H13 | 148.2° | 142.8° |
| C3 | O | P | O2 | 47.5° | 55.0° |
| C3 | O | P | O3 | 66.8° | 175.0° |
| C3 | O | P | O1 | 179.0° | 65.1° |
| O | C3 | H6 | H7 | 119.8° | 119.9° |
| N | C8 | O7 | C7 | 124.3° | 118.9° |
| N | C8 | O7 | H13 | 119.5° | 122.3° |
| N | C8 | O7 | C5 | 162.2° | 159.4° |
| N | C8 | C7 | H13 | 122.7° | 122.2° |
| N | C8 | C7 | O8 | 77.0° | 98.4° |
| N | C8 | C7 | C6 | 165.4° | 143.0° |
| N | C8 | C7 | H12 | 49.3° | 24.2° |
| C8 | N | C9 | H14 | 0.2° | 0.0° |
| O7 | C8 | C7 | H13 | 117.1° | 118.8° |
| C8 | O7 | C5 | C4 | 140.8° | 159.3° |
| C8 | O7 | C5 | C6 | 13.9° | 40.4° |
| O7 | C8 | C7 | O8 | 162.8° | 142.6° |
| O7 | C8 | C7 | C6 | 45.2° | 24.0° |
| C8 | O7 | C5 | H10 | 101.2° | 78.3° |
| O7 | C8 | C7 | H12 | 70.9° | 94.8° |
| C5 | O7 | C8 | C7 | 37.9° | 40.5° |
| O7 | C5 | C4 | C6 | 120.6° | 115.4° |
| O7 | C5 | C4 | H10 | 118.5° | 122.4° |
| O7 | C5 | C4 | O6 | 165.8° | 69.6° |
| O7 | C5 | C6 | H10 | 115.9° | 118.9° |
| O7 | C5 | C6 | C7 | 14.8° | 23.9° |
| O7 | C5 | C6 | O9 | 109.6° | 142.6° |
| O7 | C5 | C4 | H9 | 74.7° | 170.4° |
| O7 | C5 | C4 | H8 | 46.2° | 50.4° |
| O7 | C5 | C6 | H11 | 129.9° | 94.8° |
| C5 | O7 | C8 | H13 | 78.2° | 78.3° |
| O | P | O2 | O3 | 108.1° | 120.0° |
| O | P | O2 | O1 | 124.1° | 120.0° |
| O | P | O3 | O1 | 111.1° | 120.0° |
| O | P | O3 | P1 | 171.3° | 160.0° |
| P | O | C3 | H6 | 20.7° | 60.0° |
| P | O | C3 | H7 | 99.2° | 60.0° |
| O | P | O1 | H36 | 126.3° | 60.0° |
| C8 | C7 | C6 | C5 | 35.0° | 0.0° |
| C8 | C7 | O8 | C6 | 109.2° | 114.6° |
| C8 | C7 | O8 | H12 | 125.5° | 122.7° |
| C8 | C7 | C6 | H12 | 116.2° | 118.8° |
| C8 | C7 | C6 | O9 | 87.0° | 118.7° |
| C8 | C7 | C6 | H11 | 150.0° | 118.7° |
| C8 | C7 | O8 | H18 | 119.6° | 65.3° |
| C5 | C4 | O6 | H9 | 119.5° | 120.0° |
| C5 | C4 | O6 | H8 | 119.6° | 120.0° |
| C4 | C5 | C6 | H10 | 121.1° | 122.3° |
| C4 | C5 | C6 | C7 | 108.1° | 142.8° |
| C5 | C4 | O6 | P1 | 140.8° | 180.0° |
| C4 | C5 | C6 | O9 | 127.4° | 98.5° |
| C5 | C4 | H9 | H8 | 121.3° | 120.0° |
| C4 | C5 | C6 | H11 | 6.9° | 24.0° |
| O6 | C4 | C5 | C6 | 73.6° | 175.0° |
| C4 | O6 | P1 | O3 | 73.3° | 175.0° |
| C4 | O6 | P1 | O4 | 41.8° | 55.0° |
| C4 | O6 | P1 | O5 | 173.1° | 65.0° |
| O6 | C4 | H9 | H8 | 121.4° | 120.0° |
| O6 | C4 | C5 | H10 | 47.3° | 52.7° |
| C5 | C6 | C7 | O8 | 152.7° | 118.7° |
| C5 | C6 | C7 | O9 | 122.1° | 118.7° |
| C5 | C6 | C7 | H11 | 114.9° | 118.7° |
| C5 | C6 | O9 | H11 | 119.8° | 122.6° |
| C5 | C6 | O9 | P2 | 155.2° | 119.9° |
| C6 | C5 | C4 | H9 | 45.9° | 55.0° |
| C6 | C5 | C4 | H8 | 166.8° | 65.0° |
| C5 | C6 | C7 | H12 | 81.2° | 118.7° |
| O2 | P | O3 | O1 | 133.0° | 120.0° |
| O2 | P | O3 | P1 | 55.4° | 40.0° |
| O2 | P | O1 | H36 | 0.0° | 180.0° |
| P | O3 | P1 | O6 | 89.3° | 160.0° |
| P | O3 | P1 | O4 | 153.8° | 40.0° |
| P | O3 | P1 | O5 | 22.4° | 80.0° |
| O3 | P | O1 | H36 | 127.2° | 60.0° |
| O1 | P | O3 | P1 | 77.6° | 80.0° |
| O8 | C7 | C6 | H12 | 126.1° | 122.6° |
| O8 | C7 | C6 | O9 | 30.6° | 0.1° |
| O8 | C7 | C6 | H11 | 92.4° | 122.7° |
| O8 | C7 | C8 | H13 | 45.7° | 23.8° |
| C7 | C6 | O9 | H11 | 122.4° | 122.7° |
| C7 | C6 | O9 | P2 | 87.0° | 125.3° |
| C7 | C6 | C5 | H10 | 130.7° | 94.9° |
| C6 | C7 | C8 | H13 | 71.9° | 94.8° |
| C6 | C7 | O8 | H18 | 10.4° | 180.0° |
| O3 | P1 | O6 | O4 | 115.1° | 120.0° |
| O3 | P1 | O6 | O5 | 113.6° | 120.0° |
| O3 | P1 | O4 | O5 | 124.9° | 120.0° |
| O3 | P1 | O5 | H35 | 124.8° | 60.1° |
| O6 | P1 | O4 | O5 | 123.7° | 120.0° |
| P1 | O6 | C4 | H9 | 21.2° | 60.0° |
| P1 | O6 | C4 | H8 | 99.7° | 60.0° |
| O6 | P1 | O5 | H35 | 126.0° | 60.0° |
| C6 | O9 | P2 | O10 | 67.5° | 55.0° |
| C6 | O9 | P2 | O11 | 172.6° | 65.0° |
| C6 | O9 | P2 | O12 | 52.5° | 175.0° |
| O9 | C6 | C5 | H10 | 6.3° | 23.7° |
| O9 | C6 | C7 | H12 | 156.7° | 122.5° |
| O4 | P1 | O5 | H35 | 0.0° | 180.0° |
| O9 | P2 | O10 | O11 | 114.1° | 120.0° |
| O9 | P2 | O10 | O12 | 115.2° | 120.0° |
| O9 | P2 | O11 | O12 | 115.2° | 120.0° |
| P2 | O9 | C6 | H11 | 35.4° | 2.7° |
| O9 | P2 | O11 | H37 | 114.3° | 60.0° |
| O9 | P2 | O12 | H38 | 114.7° | 180.0° |
| O10 | P2 | O11 | O12 | 130.5° | 120.0° |
| O10 | P2 | O11 | H37 | 0.0° | 180.0° |
| O10 | P2 | O12 | H38 | 0.0° | 59.9° |
| O11 | P2 | O12 | H38 | 130.7° | 60.1° |
| O12 | P2 | O11 | H37 | 130.5° | 60.0° |
| H9 | C4 | C5 | H10 | 166.8° | 67.2° |
| H8 | C4 | C5 | H10 | 72.3° | 172.7° |
| H10 | C5 | C6 | H11 | 114.2° | 146.3° |
| H11 | C6 | C7 | H12 | 33.7° | 0.1° |
| H12 | C7 | C8 | H13 | 172.0° | 146.4° |
| H12 | C7 | O8 | H18 | 114.9° | 57.3° |
| H19 | C14 | O20 | H34 | 135.5° | 180.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H21 | C16 | C17 | H24 | 179.1° | 60.0° |
| H21 | C16 | C17 | H23 | 61.7° | 180.0° |
| H21 | C16 | N5 | H20 | 131.7° | 120.0° |
| H22 | C16 | C17 | H24 | 59.9° | NaN° |
| H22 | C16 | C17 | H23 | 179.1° | 60.0° |
| H22 | C16 | N5 | H20 | 12.4° | 120.0° |
| H27 | C19 | C20 | H28 | 177.3° | 60.0° |
| H27 | C19 | C20 | H29 | 62.7° | 180.0° |
| H27 | C19 | N6 | H25 | 20.2° | 120.0° |
| H26 | C19 | C20 | H28 | 57.7° | 180.0° |
| H26 | C19 | C20 | H29 | 177.7° | 60.0° |
| H26 | C19 | N6 | H25 | 139.8° | 120.0° |
| H5 | C2 | H3 | H4 | 120.0° | 120.1° |
| H30 | C22 | C23 | H32 | 64.1° | 54.9° |
| H30 | C22 | O16 | H31 | 59.4° | 180.0° |
| H32 | C23 | O17 | H33 | 119.9° | 180.0° |
