T3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.27Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.31Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | O1 | sing | 1.34Å | 1.26Å | |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C5 | C6 | sing | 1.51Å | 1.57Å | |
| O3 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | S1 | sing | 1.71Å | 1.88Å | |
| S1 | C7 | sing | 1.81Å | 1.84Å | |
| N6 | C26 | doub | 1.32Å | 1.43Å | Aromatic |
| N6 | C27 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | N1 | sing | 1.46Å | 1.49Å | |
| N7 | C27 | sing | 1.38Å | 1.34Å | |
| C26 | N5 | sing | 1.32Å | 1.38Å | Aromatic |
| C27 | C24 | doub | 1.41Å | 1.34Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| N5 | C25 | doub | 1.33Å | 1.33Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.33Å | Aromatic |
| C24 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C25 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| N4 | C23 | doub | 1.30Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | O4 | doub | 1.21Å | 1.24Å | |
| N3 | C23 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C22 | sing | 1.46Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| O14 | C22 | sing | 1.44Å | 1.41Å | |
| O14 | C19 | sing | 1.44Å | 1.53Å | |
| C22 | C21 | sing | 1.54Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.57Å | |
| C11 | N2 | sing | 1.46Å | 1.50Å | |
| C19 | C20 | sing | 1.55Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| O15 | C20 | sing | 1.43Å | 1.44Å | |
| O15 | P3 | sing | 1.61Å | 1.62Å | |
| C21 | O19 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.55Å | 1.57Å | |
| O17 | P3 | doub | 1.48Å | 1.42Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C17 | O7 | sing | 1.43Å | 1.48Å | |
| O16 | P3 | sing | 1.61Å | 1.45Å | |
| C18 | O13 | sing | 1.43Å | 1.40Å | |
| O6 | C13 | sing | 1.43Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | O5 | doub | 1.21Å | 1.23Å | |
| P3 | O18 | sing | 1.61Å | 1.46Å | |
| O9 | P1 | doub | 1.48Å | 1.47Å | |
| O13 | P2 | sing | 1.61Å | 1.60Å | |
| O10 | P1 | sing | 1.61Å | 1.60Å | |
| O10 | P2 | sing | 1.61Å | 1.64Å | |
| O7 | P1 | sing | 1.61Å | 1.57Å | |
| P1 | O8 | sing | 1.61Å | 1.50Å | |
| P2 | O12 | doub | 1.48Å | 1.46Å | |
| P2 | O11 | sing | 1.61Å | 1.49Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| O8 | H28 | sing | 0.97Å | 0.95Å | |
| O11 | H29 | sing | 0.97Å | 0.95Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| O16 | H34 | sing | 0.97Å | 0.95Å | |
| O18 | H35 | sing | 0.97Å | 0.95Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| O19 | H37 | sing | 0.97Å | 0.95Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.08Å | 1.08Å | |
| C26 | H40 | sing | 1.08Å | 1.08Å | |
| N7 | H41 | sing | 0.97Å | 1.00Å | |
| N7 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 116.3° | 120.0° |
| O2 | C1 | O1 | 128.2° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | C1 | 99.5° | 109.4° |
| C3 | C2 | H2 | 111.9° | 109.4° |
| C3 | C2 | H3 | 111.9° | 109.5° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | 116.3° | 120.0° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 121.9° | 120.0° |
| C2 | C1 | O1 | 115.4° | 120.0° |
| C1 | C2 | H2 | 111.9° | 109.5° |
| C1 | C2 | H3 | 111.9° | 109.5° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| C4 | C5 | C6 | 112.9° | 109.5° |
| C5 | C4 | H5 | 121.8° | 120.0° |
| C4 | C5 | H6 | 108.6° | 109.4° |
| C4 | C5 | H7 | 108.6° | 109.5° |
| C5 | C6 | O3 | 116.3° | 120.0° |
| C5 | C6 | S1 | 120.1° | 120.0° |
| C6 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H7 | 108.6° | 109.5° |
| O3 | C6 | S1 | 123.4° | 120.0° |
| C6 | S1 | C7 | 99.3° | 100.0° |
| S1 | C7 | C8 | 100.8° | 109.4° |
| S1 | C7 | H8 | 111.6° | 109.5° |
| S1 | C7 | H9 | 111.6° | 109.5° |
| C26 | N6 | C27 | 123.5° | 121.2° |
| N6 | C26 | N5 | 109.5° | 122.4° |
| N6 | C26 | H40 | 125.2° | 118.8° |
| N6 | C27 | N7 | 118.2° | 120.8° |
| N6 | C27 | C24 | 122.2° | 118.4° |
| C7 | C8 | N1 | 109.0° | 109.5° |
| C8 | C7 | H8 | 111.6° | 109.5° |
| C8 | C7 | H9 | 111.6° | 109.4° |
| C7 | C8 | H10 | 109.6° | 109.5° |
| C7 | C8 | H11 | 109.6° | 109.5° |
| C8 | N1 | C9 | 123.7° | 120.1° |
| N1 | C8 | H10 | 109.6° | 109.5° |
| N1 | C8 | H11 | 109.6° | 109.5° |
| C8 | N1 | H12 | 118.2° | 120.0° |
| N7 | C27 | C24 | 119.5° | 120.8° |
| C27 | N7 | H41 | 109.5° | 120.0° |
| C27 | N7 | H42 | 109.5° | 120.0° |
| C26 | N5 | C25 | 126.1° | 120.7° |
| N5 | C26 | H40 | 125.3° | 118.8° |
| C27 | C24 | C25 | 117.1° | 118.1° |
| C27 | C24 | N4 | 135.4° | 134.7° |
| N1 | C9 | C10 | 116.1° | 120.1° |
| N1 | C9 | O4 | 122.2° | 120.0° |
| C9 | N1 | H12 | 118.2° | 119.9° |
| N5 | C25 | C24 | 121.5° | 119.1° |
| N5 | C25 | N3 | 128.8° | 134.9° |
| C25 | C24 | N4 | 107.3° | 107.2° |
| C24 | C25 | N3 | 109.7° | 106.0° |
| C24 | N4 | C23 | 107.1° | 109.4° |
| C25 | N3 | C23 | 106.9° | 107.4° |
| C25 | N3 | C22 | 121.1° | 126.3° |
| N4 | C23 | N3 | 108.8° | 110.0° |
| N4 | C23 | H39 | 125.6° | 125.0° |
| C10 | C9 | O4 | 121.3° | 120.0° |
| C9 | C10 | C11 | 104.4° | 109.5° |
| C9 | C10 | H13 | 110.7° | 109.4° |
| C9 | C10 | H14 | 110.7° | 109.5° |
| C23 | N3 | C22 | 131.6° | 126.3° |
| N3 | C23 | H39 | 125.6° | 125.0° |
| N3 | C22 | O14 | 105.0° | 110.4° |
| N3 | C22 | C21 | 109.9° | 110.4° |
| N3 | C22 | H38 | 111.7° | 110.4° |
| C10 | C11 | N2 | 107.9° | 109.5° |
| C11 | C10 | H13 | 110.7° | 109.5° |
| C11 | C10 | H14 | 110.7° | 109.5° |
| C10 | C11 | H15 | 109.9° | 109.5° |
| C10 | C11 | H16 | 109.9° | 109.5° |
| C22 | O14 | C19 | 108.7° | 105.3° |
| O14 | C22 | C21 | 105.1° | 104.8° |
| O14 | C22 | H38 | 113.1° | 110.4° |
| O14 | C19 | C20 | 105.0° | 104.8° |
| O14 | C19 | C18 | 114.9° | 110.4° |
| O14 | C19 | H32 | 108.5° | 110.5° |
| C22 | C21 | O19 | 108.7° | 110.6° |
| C22 | C21 | C20 | 102.5° | 104.1° |
| C22 | C21 | H36 | 109.4° | 110.6° |
| C21 | C22 | H38 | 111.6° | 110.3° |
| C15 | C14 | C17 | 106.9° | 109.5° |
| C15 | C14 | C16 | 107.7° | 109.5° |
| C15 | C14 | C13 | 109.8° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.5° |
| C11 | N2 | C12 | 125.1° | 120.0° |
| N2 | C11 | H15 | 109.9° | 109.4° |
| N2 | C11 | H16 | 109.9° | 109.5° |
| C11 | N2 | H17 | 117.5° | 120.0° |
| C20 | C19 | C18 | 111.4° | 110.4° |
| C19 | C20 | O15 | 108.9° | 110.5° |
| C19 | C20 | C21 | 99.4° | 104.0° |
| C20 | C19 | H32 | 108.4° | 110.3° |
| C19 | C20 | H33 | 112.2° | 110.5° |
| C19 | C18 | O13 | 105.2° | 109.4° |
| C19 | C18 | H30 | 110.5° | 109.4° |
| C19 | C18 | H31 | 110.5° | 109.4° |
| C18 | C19 | H32 | 108.5° | 110.3° |
| N2 | C12 | C13 | 114.8° | 120.0° |
| N2 | C12 | O5 | 123.1° | 120.0° |
| C12 | N2 | H17 | 117.4° | 120.0° |
| C20 | O15 | P3 | 122.9° | 123.0° |
| O15 | C20 | C21 | 109.6° | 110.6° |
| O15 | C20 | H33 | 113.9° | 110.5° |
| O15 | P3 | O17 | 104.4° | 109.5° |
| O15 | P3 | O16 | 101.5° | 109.5° |
| O15 | P3 | O18 | 102.1° | 109.5° |
| O19 | C21 | C20 | 117.2° | 110.5° |
| O19 | C21 | H36 | 110.2° | 110.5° |
| C21 | O19 | H37 | 109.5° | 114.0° |
| C21 | C20 | H33 | 111.9° | 110.5° |
| C20 | C21 | H36 | 108.5° | 110.5° |
| O17 | P3 | O16 | 115.0° | 109.5° |
| O17 | P3 | O18 | 114.2° | 109.5° |
| C17 | C14 | C16 | 108.8° | 109.4° |
| C17 | C14 | C13 | 110.4° | 109.5° |
| C14 | C17 | O7 | 112.2° | 109.5° |
| C14 | C17 | H26 | 108.8° | 109.5° |
| C14 | C17 | H27 | 108.8° | 109.5° |
| C16 | C14 | C13 | 113.0° | 109.5° |
| C14 | C16 | H23 | 109.5° | 109.5° |
| C14 | C16 | H24 | 109.5° | 109.4° |
| C14 | C16 | H25 | 109.5° | 109.4° |
| C14 | C13 | O6 | 108.0° | 109.5° |
| C14 | C13 | C12 | 112.1° | 109.5° |
| C14 | C13 | H18 | 108.6° | 109.4° |
| C17 | O7 | P1 | 115.0° | 123.0° |
| O7 | C17 | H26 | 108.8° | 109.5° |
| O7 | C17 | H27 | 108.8° | 109.4° |
| O16 | P3 | O18 | 116.8° | 109.5° |
| P3 | O16 | H34 | 109.5° | 114.0° |
| C18 | O13 | P2 | 120.5° | 122.9° |
| O13 | C18 | H30 | 110.5° | 109.5° |
| O13 | C18 | H31 | 110.5° | 109.5° |
| O6 | C13 | C12 | 109.6° | 109.5° |
| O6 | C13 | H18 | 109.7° | 109.5° |
| C13 | O6 | H19 | 109.5° | 114.0° |
| C13 | C12 | O5 | 121.8° | 120.0° |
| C12 | C13 | H18 | 108.8° | 109.5° |
| P3 | O18 | H35 | 109.5° | 114.0° |
| O9 | P1 | O10 | 105.2° | 109.5° |
| O9 | P1 | O7 | 107.8° | 109.5° |
| O9 | P1 | O8 | 120.4° | 109.4° |
| O13 | P2 | O10 | 100.3° | 109.4° |
| O13 | P2 | O12 | 108.2° | 109.5° |
| O13 | P2 | O11 | 110.5° | 109.5° |
| P1 | O10 | P2 | 126.6° | 134.0° |
| O10 | P1 | O7 | 106.7° | 109.5° |
| O10 | P1 | O8 | 108.7° | 109.5° |
| O10 | P2 | O12 | 113.3° | 109.4° |
| O10 | P2 | O11 | 105.4° | 109.5° |
| O7 | P1 | O8 | 107.4° | 109.5° |
| P1 | O8 | H28 | 109.5° | 114.0° |
| O12 | P2 | O11 | 117.8° | 109.5° |
| P2 | O11 | H29 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H20 | C15 | H22 | 109.5° | 109.4° |
| H21 | C15 | H22 | 109.5° | 109.4° |
| H23 | C16 | H24 | 109.5° | 109.5° |
| H23 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.4° |
| H30 | C18 | H31 | 109.4° | 109.5° |
| H41 | N7 | H42 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | C3 | 89.2° | 0.0° |
| O2 | C1 | C2 | O1 | 178.0° | 179.9° |
| O2 | C1 | O1 | H1 | 0.0° | 0.1° |
| O2 | C1 | C2 | H2 | 29.1° | 119.9° |
| O2 | C1 | C2 | H3 | 152.4° | 120.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 118.3° | 120.0° |
| C3 | C2 | C1 | H3 | 118.4° | 120.0° |
| C3 | C2 | C1 | O1 | 88.8° | 180.0° |
| C2 | C3 | C4 | C5 | 178.7° | 180.0° |
| C3 | C2 | H2 | H3 | 124.7° | 120.0° |
| C2 | C3 | C4 | H5 | 1.3° | 0.0° |
| C4 | C3 | C2 | C1 | 82.3° | 125.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 175.5° | 125.0° |
| C4 | C3 | C2 | H2 | 159.4° | 5.0° |
| C4 | C3 | C2 | H3 | 36.1° | 115.0° |
| C3 | C4 | C5 | H6 | 64.0° | 115.0° |
| C3 | C4 | C5 | H7 | 55.0° | 4.9° |
| C2 | C1 | O1 | H1 | 177.7° | 180.0° |
| C1 | C2 | H2 | H3 | 124.7° | 120.0° |
| C1 | C2 | C3 | H4 | 97.8° | 55.0° |
| O1 | C1 | C2 | H2 | 152.9° | 60.0° |
| O1 | C1 | C2 | H3 | 29.6° | 60.1° |
| C4 | C5 | C6 | H6 | 120.5° | 120.0° |
| C4 | C5 | C6 | H7 | 120.5° | 120.1° |
| C4 | C5 | C6 | O3 | 157.4° | 0.0° |
| C4 | C5 | C6 | S1 | 17.5° | 180.0° |
| C5 | C4 | C3 | H4 | 1.3° | 0.1° |
| C4 | C5 | H6 | H7 | 118.4° | 120.0° |
| C5 | C6 | O3 | S1 | 174.7° | 180.0° |
| C5 | C6 | S1 | C7 | 172.9° | 180.0° |
| C6 | C5 | C4 | H5 | 4.5° | 55.0° |
| C6 | C5 | H6 | H7 | 118.5° | 120.0° |
| O3 | C6 | S1 | C7 | 12.6° | 0.0° |
| O3 | C6 | C5 | H6 | 82.1° | 120.0° |
| O3 | C6 | C5 | H7 | 36.9° | 120.1° |
| C6 | S1 | C7 | C8 | 82.0° | 180.0° |
| S1 | C6 | C5 | H6 | 103.0° | 60.0° |
| S1 | C6 | C5 | H7 | 138.0° | 60.0° |
| C6 | S1 | C7 | H8 | 159.5° | 60.0° |
| C6 | S1 | C7 | H9 | 36.6° | 60.1° |
| S1 | C7 | C8 | H8 | 118.6° | 120.0° |
| S1 | C7 | C8 | H9 | 118.6° | 120.0° |
| S1 | C7 | C8 | N1 | 178.8° | 180.0° |
| S1 | C7 | H8 | H9 | 124.0° | 120.0° |
| S1 | C7 | C8 | H10 | 58.9° | 60.0° |
| S1 | C7 | C8 | H11 | 61.3° | 60.0° |
| C26 | N6 | C27 | N7 | 177.7° | 180.0° |
| N6 | C26 | N5 | H40 | 180.0° | 180.0° |
| C26 | N6 | C27 | C24 | 3.1° | 0.8° |
| N6 | C26 | N5 | C25 | 2.1° | 0.0° |
| N6 | C27 | N7 | C24 | 179.2° | 179.2° |
| C27 | N6 | C26 | N5 | 2.9° | 0.4° |
| N6 | C27 | C24 | C25 | 2.1° | 0.7° |
| N6 | C27 | C24 | N4 | 172.0° | 179.8° |
| C27 | N6 | C26 | H40 | 177.1° | 179.6° |
| N6 | C27 | N7 | H41 | 0.0° | 0.0° |
| N6 | C27 | N7 | H42 | 120.0° | 180.0° |
| C7 | C8 | N1 | H10 | 119.9° | 120.0° |
| C7 | C8 | N1 | H11 | 119.9° | 120.0° |
| C7 | C8 | N1 | C9 | 76.2° | 180.0° |
| C8 | C7 | H8 | H9 | 124.1° | 120.0° |
| C7 | C8 | H10 | H11 | 120.2° | 120.0° |
| C7 | C8 | N1 | H12 | 103.8° | 0.0° |
| C8 | N1 | C9 | H12 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 172.3° | 180.0° |
| C8 | N1 | C9 | O4 | 14.8° | 0.0° |
| N1 | C8 | C7 | H8 | 62.7° | 60.0° |
| N1 | C8 | C7 | H9 | 60.2° | 60.0° |
| N1 | C8 | H10 | H11 | 120.2° | 120.0° |
| N7 | C27 | C24 | C25 | 178.7° | 180.0° |
| N7 | C27 | C24 | N4 | 7.1° | 0.6° |
| C27 | N7 | H41 | H42 | 120.0° | 180.0° |
| C26 | N5 | C25 | C24 | 1.5° | 0.0° |
| C26 | N5 | C25 | N3 | 180.0° | 179.5° |
| C27 | C24 | C25 | N5 | 1.3° | 0.4° |
| C27 | C24 | C25 | N4 | 175.7° | 179.6° |
| C27 | C24 | C25 | N3 | 179.9° | 180.0° |
| C27 | C24 | N4 | C23 | 178.0° | 179.8° |
| C24 | C27 | N7 | H41 | 179.2° | 179.2° |
| C24 | C27 | N7 | H42 | 60.8° | 0.8° |
| N1 | C9 | C10 | O4 | 173.0° | 179.9° |
| N1 | C9 | C10 | C11 | 131.1° | 180.0° |
| C9 | N1 | C8 | H10 | 163.9° | 60.0° |
| C9 | N1 | C8 | H11 | 43.7° | 60.0° |
| N1 | C9 | C10 | H13 | 109.7° | 60.0° |
| N1 | C9 | C10 | H14 | 11.8° | 59.9° |
| N5 | C25 | C24 | N3 | 178.8° | 179.7° |
| N5 | C25 | C24 | N4 | 174.4° | 180.0° |
| N5 | C25 | N3 | C23 | 175.2° | 180.0° |
| N5 | C25 | N3 | C22 | 1.4° | 0.3° |
| C25 | N5 | C26 | H40 | 177.9° | 180.0° |
| C25 | C24 | N4 | C23 | 3.5° | 0.3° |
| C24 | C25 | N3 | C23 | 3.5° | 0.4° |
| C24 | C25 | N3 | C22 | 177.3° | 179.8° |
| N4 | C24 | C25 | N3 | 4.4° | 0.4° |
| C24 | N4 | C23 | N3 | 1.4° | 0.0° |
| C24 | N4 | C23 | H39 | 178.6° | 180.0° |
| C25 | N3 | C23 | N4 | 1.3° | 0.3° |
| C25 | N3 | C23 | C22 | 172.9° | 179.8° |
| C25 | N3 | C22 | O14 | 141.2° | 156.7° |
| C25 | N3 | C22 | C21 | 106.2° | 87.9° |
| C25 | N3 | C22 | H38 | 18.2° | 34.4° |
| C25 | N3 | C23 | H39 | 178.7° | 179.8° |
| N4 | C23 | N3 | H39 | 180.0° | 180.0° |
| N4 | C23 | N3 | C22 | 174.2° | 180.0° |
| C9 | C10 | C11 | H13 | 119.2° | 120.0° |
| C9 | C10 | C11 | H14 | 119.2° | 120.0° |
| C9 | C10 | C11 | N2 | 177.3° | 180.0° |
| C10 | C9 | N1 | H12 | 7.7° | 0.0° |
| C9 | C10 | H13 | H14 | 122.3° | 119.9° |
| C9 | C10 | C11 | H15 | 57.5° | 60.0° |
| C9 | C10 | C11 | H16 | 63.0° | 60.0° |
| O4 | C9 | C10 | C11 | 55.9° | 0.0° |
| O4 | C9 | N1 | H12 | 165.2° | 180.0° |
| O4 | C9 | C10 | H13 | 63.3° | 120.1° |
| O4 | C9 | C10 | H14 | 175.2° | 120.0° |
| C23 | N3 | C22 | O14 | 46.8° | 23.6° |
| C23 | N3 | C22 | C21 | 65.8° | 91.8° |
| C23 | N3 | C22 | H38 | 169.7° | 145.9° |
| N3 | C22 | O14 | C21 | 115.9° | 118.9° |
| N3 | C22 | O14 | H38 | 122.0° | 122.4° |
| N3 | C22 | O14 | C19 | 141.2° | 159.3° |
| N3 | C22 | C21 | H38 | 124.5° | 122.3° |
| N3 | C22 | C21 | O19 | 80.4° | 98.5° |
| N3 | C22 | C21 | C20 | 155.0° | 142.8° |
| N3 | C22 | C21 | H36 | 40.0° | 24.2° |
| C22 | N3 | C23 | H39 | 5.9° | 0.0° |
| C10 | C11 | N2 | H15 | 119.8° | 120.0° |
| C10 | C11 | N2 | H16 | 119.7° | 120.0° |
| C10 | C11 | N2 | C12 | 75.8° | 179.9° |
| C11 | C10 | H13 | H14 | 122.4° | 120.0° |
| C10 | C11 | H15 | H16 | 120.8° | 120.0° |
| C10 | C11 | N2 | H17 | 104.2° | 0.0° |
| O14 | C22 | C21 | H38 | 123.0° | 118.8° |
| C22 | O14 | C19 | C20 | 1.9° | 40.5° |
| C22 | O14 | C19 | C18 | 120.8° | 159.3° |
| O14 | C22 | C21 | O19 | 167.1° | 142.6° |
| O14 | C22 | C21 | C20 | 42.4° | 23.9° |
| C22 | O14 | C19 | H32 | 117.6° | 78.4° |
| O14 | C22 | C21 | H36 | 72.5° | 94.7° |
| C19 | O14 | C22 | C21 | 25.3° | 40.4° |
| O14 | C19 | C20 | C18 | 124.9° | 118.9° |
| O14 | C19 | C20 | H32 | 115.8° | 119.0° |
| O14 | C19 | C18 | H32 | 121.6° | 122.4° |
| O14 | C19 | C20 | O15 | 88.1° | 142.7° |
| O14 | C19 | C20 | C21 | 26.5° | 24.0° |
| O14 | C19 | C18 | O13 | 62.6° | 69.6° |
| O14 | C19 | C18 | H30 | 56.7° | 50.4° |
| O14 | C19 | C18 | H31 | 178.0° | 170.4° |
| O14 | C19 | C20 | H33 | 144.9° | 94.7° |
| C19 | O14 | C22 | H38 | 96.7° | 78.3° |
| C22 | C21 | C20 | C19 | 41.4° | 0.0° |
| C22 | C21 | C20 | O15 | 72.6° | 118.7° |
| C22 | C21 | O19 | C20 | 115.5° | 114.7° |
| C22 | C21 | O19 | H36 | 119.8° | 122.8° |
| C22 | C21 | C20 | H36 | 115.6° | 118.7° |
| C22 | C21 | C20 | H33 | 160.0° | 118.6° |
| C22 | C21 | O19 | H37 | 180.0° | 65.3° |
| C15 | C14 | C17 | C16 | 116.0° | 120.0° |
| C15 | C14 | C17 | C13 | 119.4° | 120.0° |
| C15 | C14 | C16 | C13 | 121.5° | 120.0° |
| C15 | C14 | C17 | O7 | 167.7° | 60.0° |
| C15 | C14 | C13 | O6 | 67.9° | 174.0° |
| C15 | C14 | C13 | C12 | 53.0° | 66.0° |
| C15 | C14 | C13 | H18 | 173.3° | 54.0° |
| C14 | C15 | H20 | H21 | 120.0° | 120.1° |
| C14 | C15 | H20 | H22 | 120.0° | 120.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.1° |
| C15 | C14 | C16 | H23 | 180.0° | 60.0° |
| C15 | C14 | C16 | H24 | 60.0° | 60.0° |
| C15 | C14 | C16 | H25 | 60.0° | 180.0° |
| C15 | C14 | C17 | H26 | 71.8° | 180.0° |
| C15 | C14 | C17 | H27 | 47.3° | 60.0° |
| C11 | N2 | C12 | H17 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 177.0° | 174.9° |
| C11 | N2 | C12 | O5 | 9.0° | 5.1° |
| N2 | C11 | C10 | H13 | 63.5° | 60.0° |
| N2 | C11 | C10 | H14 | 58.1° | 60.0° |
| N2 | C11 | H15 | H16 | 120.7° | 120.0° |
| C20 | C19 | C18 | H32 | 119.2° | 122.2° |
| C19 | C20 | O15 | C21 | 107.7° | 114.7° |
| C19 | C20 | O15 | H33 | 126.1° | 122.6° |
| C19 | C20 | O15 | P3 | 100.8° | 120.0° |
| C19 | C20 | C21 | O19 | 160.3° | 118.7° |
| C19 | C20 | C21 | H33 | 118.6° | 118.6° |
| C20 | C19 | C18 | O13 | 56.6° | 175.0° |
| C20 | C19 | C18 | H30 | 176.0° | 65.0° |
| C20 | C19 | C18 | H31 | 62.7° | 55.0° |
| C19 | C20 | C21 | H36 | 74.2° | 118.8° |
| C18 | C19 | C20 | O15 | 147.0° | 98.4° |
| C18 | C19 | C20 | C21 | 98.5° | 142.9° |
| C19 | C18 | O13 | H30 | 119.3° | 119.9° |
| C19 | C18 | O13 | H31 | 119.4° | 120.0° |
| C19 | C18 | O13 | P2 | 169.3° | 180.0° |
| C19 | C18 | H30 | H31 | 122.0° | 119.9° |
| C18 | C19 | C20 | H33 | 19.9° | 24.2° |
| N2 | C12 | C13 | C14 | 99.8° | 108.2° |
| N2 | C12 | C13 | O6 | 20.2° | 11.8° |
| N2 | C12 | C13 | O5 | 174.1° | 179.9° |
| C12 | N2 | C11 | H15 | 164.4° | 59.9° |
| C12 | N2 | C11 | H16 | 43.9° | 60.0° |
| N2 | C12 | C13 | H18 | 140.0° | 131.8° |
| O15 | C20 | C21 | O19 | 46.2° | 0.0° |
| O15 | C20 | C21 | H33 | 127.3° | 122.7° |
| C20 | O15 | P3 | O17 | 169.3° | 55.0° |
| C20 | O15 | P3 | O16 | 70.8° | 65.0° |
| C20 | O15 | P3 | O18 | 50.1° | 175.0° |
| O15 | C20 | C19 | H32 | 27.7° | 23.8° |
| O15 | C20 | C21 | H36 | 171.7° | 122.6° |
| P3 | O15 | C20 | C21 | 151.5° | 125.3° |
| O15 | P3 | O17 | O16 | 110.3° | 120.0° |
| O15 | P3 | O17 | O18 | 110.6° | 120.0° |
| O15 | P3 | O16 | O18 | 110.0° | 120.0° |
| P3 | O15 | C20 | H33 | 25.3° | 2.6° |
| O15 | P3 | O16 | H34 | 112.0° | 60.0° |
| O15 | P3 | O18 | H35 | 112.0° | 180.0° |
| O19 | C21 | C20 | H36 | 125.6° | 122.6° |
| O19 | C21 | C20 | H33 | 81.1° | 122.7° |
| O19 | C21 | C22 | H38 | 44.1° | 23.8° |
| C21 | C20 | C19 | H32 | 142.3° | 95.0° |
| C20 | C21 | O19 | H37 | 64.5° | 180.0° |
| C20 | C21 | C22 | H38 | 80.5° | 94.9° |
| O17 | P3 | O16 | O18 | 138.0° | 120.0° |
| O17 | P3 | O16 | H34 | 0.0° | 180.0° |
| O17 | P3 | O18 | H35 | 0.0° | 60.0° |
| C17 | C14 | C16 | C13 | 123.0° | 120.0° |
| C14 | C17 | O7 | H26 | 120.4° | 120.1° |
| C14 | C17 | O7 | H27 | 120.4° | 120.0° |
| C17 | C14 | C13 | O6 | 49.7° | 54.0° |
| C17 | C14 | C13 | C12 | 170.6° | 174.0° |
| C14 | C17 | O7 | P1 | 162.3° | 180.0° |
| C17 | C14 | C13 | H18 | 69.1° | 66.0° |
| C17 | C14 | C15 | H20 | 180.0° | 64.4° |
| C17 | C14 | C15 | H21 | 60.0° | 175.6° |
| C17 | C14 | C15 | H22 | 60.0° | 55.6° |
| C17 | C14 | C16 | H23 | 64.5° | 60.0° |
| C17 | C14 | C16 | H24 | 175.5° | 180.0° |
| C17 | C14 | C16 | H25 | 55.5° | 60.0° |
| C14 | C17 | H26 | H27 | 118.7° | 120.0° |
| C16 | C14 | C17 | O7 | 76.2° | 60.0° |
| C16 | C14 | C13 | O6 | 171.9° | 65.9° |
| C16 | C14 | C13 | C12 | 67.3° | 54.1° |
| C16 | C14 | C13 | H18 | 53.0° | 174.1° |
| C16 | C14 | C15 | H20 | 63.3° | 175.7° |
| C16 | C14 | C15 | H21 | 176.7° | 55.7° |
| C16 | C14 | C15 | H22 | 56.7° | 64.3° |
| C14 | C16 | H23 | H24 | 120.0° | 120.0° |
| C14 | C16 | H23 | H25 | 120.0° | 120.0° |
| C14 | C16 | H24 | H25 | 120.0° | 119.9° |
| C16 | C14 | C17 | H26 | 44.2° | 60.1° |
| C16 | C14 | C17 | H27 | 163.3° | 180.0° |
| C13 | C14 | C17 | O7 | 48.3° | 180.0° |
| C14 | C13 | O6 | C12 | 122.4° | 120.0° |
| C14 | C13 | O6 | H18 | 118.2° | 120.0° |
| C14 | C13 | C12 | H18 | 120.2° | 120.0° |
| C14 | C13 | C12 | O5 | 86.2° | 71.7° |
| C14 | C13 | O6 | H19 | 112.0° | 60.0° |
| C13 | C14 | C15 | H20 | 60.2° | 55.6° |
| C13 | C14 | C15 | H21 | 59.8° | 64.4° |
| C13 | C14 | C15 | H22 | 179.8° | 175.6° |
| C13 | C14 | C16 | H23 | 58.5° | 180.0° |
| C13 | C14 | C16 | H24 | 61.5° | 60.0° |
| C13 | C14 | C16 | H25 | 178.5° | 60.0° |
| C13 | C14 | C17 | H26 | 168.7° | 59.9° |
| C13 | C14 | C17 | H27 | 72.1° | 60.0° |
| C17 | O7 | P1 | O9 | 39.1° | 55.0° |
| C17 | O7 | P1 | O10 | 73.5° | 175.0° |
| C17 | O7 | P1 | O8 | 170.2° | 65.0° |
| O7 | C17 | H26 | H27 | 118.8° | 120.0° |
| O16 | P3 | O18 | H35 | 138.3° | 60.0° |
| C18 | O13 | P2 | O10 | 65.2° | 175.0° |
| C18 | O13 | P2 | O12 | 175.9° | 55.1° |
| C18 | O13 | P2 | O11 | 45.7° | 65.0° |
| O13 | C18 | H30 | H31 | 122.0° | 120.1° |
| O13 | C18 | C19 | H32 | 175.8° | 52.8° |
| O6 | C13 | C12 | H18 | 119.9° | 120.0° |
| O6 | C13 | C12 | O5 | 153.9° | 168.3° |
| C13 | C12 | N2 | H17 | 3.0° | 5.2° |
| C12 | C13 | O6 | H19 | 125.6° | 60.0° |
| O5 | C12 | N2 | H17 | 171.0° | 174.9° |
| O5 | C12 | C13 | H18 | 34.0° | 48.2° |
| O18 | P3 | O16 | H34 | 138.0° | 60.0° |
| O9 | P1 | O10 | O7 | 114.4° | 120.0° |
| O9 | P1 | O10 | O8 | 130.1° | 120.0° |
| O9 | P1 | O10 | P2 | 179.2° | 39.9° |
| O9 | P1 | O7 | O8 | 131.0° | 120.0° |
| O9 | P1 | O8 | H28 | 0.0° | 180.0° |
| O13 | P2 | O10 | P1 | 163.3° | 160.0° |
| O13 | P2 | O10 | O12 | 115.0° | 119.9° |
| O13 | P2 | O10 | O11 | 114.8° | 120.0° |
| O13 | P2 | O12 | O11 | 126.1° | 120.1° |
| O13 | P2 | O11 | H29 | 125.0° | 60.0° |
| P2 | O13 | C18 | H30 | 71.4° | 60.1° |
| P2 | O13 | C18 | H31 | 50.0° | 60.0° |
| O10 | P1 | O7 | O8 | 116.4° | 120.0° |
| P1 | O10 | P2 | O12 | 48.2° | 40.1° |
| P1 | O10 | P2 | O11 | 82.0° | 79.9° |
| O10 | P1 | O8 | H28 | 121.2° | 60.0° |
| P2 | O10 | P1 | O7 | 66.5° | 159.9° |
| P2 | O10 | P1 | O8 | 49.0° | 80.1° |
| O10 | P2 | O12 | O11 | 123.6° | 120.0° |
| O10 | P2 | O11 | H29 | 127.5° | 60.0° |
| P1 | O7 | C17 | H26 | 77.3° | 60.0° |
| P1 | O7 | C17 | H27 | 41.9° | 60.0° |
| O7 | P1 | O8 | H28 | 123.7° | 60.0° |
| O12 | P2 | O11 | H29 | 0.0° | 180.0° |
| H2 | C2 | C3 | H4 | 20.6° | 175.0° |
| H3 | C2 | C3 | H4 | 143.9° | 64.9° |
| H4 | C3 | C4 | H5 | 178.7° | 180.0° |
| H5 | C4 | C5 | H6 | 116.0° | 65.0° |
| H5 | C4 | C5 | H7 | 125.0° | 175.0° |
| H8 | C7 | C8 | H10 | 177.4° | 180.0° |
| H8 | C7 | C8 | H11 | 57.3° | 60.0° |
| H9 | C7 | C8 | H10 | 59.7° | 60.0° |
| H9 | C7 | C8 | H11 | 179.9° | 179.9° |
| H10 | C8 | N1 | H12 | 16.2° | 120.0° |
| H11 | C8 | N1 | H12 | 136.3° | 120.0° |
| H13 | C10 | C11 | H15 | 176.7° | 180.0° |
| H13 | C10 | C11 | H16 | 56.2° | 60.0° |
| H14 | C10 | C11 | H15 | 61.7° | 60.0° |
| H14 | C10 | C11 | H16 | 177.8° | NaN° |
| H15 | C11 | N2 | H17 | 15.5° | 120.0° |
| H16 | C11 | N2 | H17 | 136.1° | 120.0° |
| H18 | C13 | O6 | H19 | 6.3° | 180.0° |
| H20 | C15 | H21 | H22 | 120.0° | 119.9° |
| H23 | C16 | H24 | H25 | 120.0° | 120.0° |
| H30 | C18 | C19 | H32 | 64.8° | 172.8° |
| H31 | C18 | C19 | H32 | 56.5° | 67.2° |
| H32 | C19 | C20 | H33 | 99.3° | 146.4° |
| H33 | C20 | C21 | H36 | 44.4° | 0.1° |
| H36 | C21 | O19 | H37 | 60.1° | 57.4° |
| H36 | C21 | C22 | H38 | 164.5° | 146.5° |
