PRD_000409
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.48Å | |
| C4 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | O1 | sing | 1.45Å | 1.44Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | C7 | sing | 1.35Å | 1.30Å | |
| C7 | O2 | doub | 1.22Å | 1.38Å | |
| N1 | C8 | sing | 1.40Å | 1.35Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | C9 | sing | 1.47Å | 1.41Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.56Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.26Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | O4 | sing | 1.36Å | 1.40Å | |
| O4 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O5 | doub | 1.48Å | 1.44Å | |
| P1 | O6 | sing | 1.61Å | 1.45Å | |
| P1 | O7 | sing | 1.61Å | 1.55Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å | |
| N3 | C18 | sing | 1.47Å | 1.43Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C20 | sing | 1.51Å | 1.55Å | |
| C18 | C21 | sing | 1.53Å | 1.57Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | O8 | doub | 1.21Å | 1.25Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | H26 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | O9 | sing | 1.36Å | 1.41Å | |
| O9 | P2 | sing | 1.61Å | 1.66Å | |
| P2 | O10 | doub | 1.48Å | 1.47Å | |
| P2 | O11 | sing | 1.61Å | 1.48Å | |
| P2 | O12 | sing | 1.61Å | 1.49Å | |
| O11 | H29 | sing | 0.97Å | 0.95Å | |
| O12 | H30 | sing | 0.97Å | 0.95Å | |
| N4 | C28 | sing | 1.47Å | 1.45Å | |
| N4 | H31 | sing | 0.97Å | 1.00Å | |
| C28 | C29 | sing | 1.51Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | O13 | doub | 1.21Å | 1.27Å | |
| C29 | O15 | sing | 1.34Å | 1.23Å | |
| C30 | C31 | sing | 1.51Å | 1.58Å | |
| C30 | H33 | sing | 1.09Å | 1.10Å | |
| C30 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | O14 | doub | 1.21Å | 1.19Å | |
| C31 | N5 | sing | 1.35Å | 1.30Å | |
| N5 | H35 | sing | 0.97Å | 1.00Å | |
| N5 | H36 | sing | 0.97Å | 1.00Å | |
| O15 | H37 | sing | 0.97Å | 0.95Å | |
| C7 | N2 | sing | 1.35Å | 1.31Å | |
| C10 | N3 | sing | 1.35Å | 1.30Å | |
| C20 | N4 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | 118.7° | 120.1° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C5 | C1 | H1 | 120.0° | 120.0° |
| C1 | C5 | C8 | 119.9° | 119.9° |
| C1 | C5 | H4 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.6° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C2 | C3 | C6 | 122.3° | 120.0° |
| C4 | C3 | C6 | 116.6° | 119.9° |
| C3 | C4 | C8 | 120.3° | 119.9° |
| C3 | C4 | H3 | 119.9° | 120.0° |
| C3 | C6 | O1 | 122.0° | 109.5° |
| C3 | C6 | H5 | 106.2° | 109.5° |
| C3 | C6 | H6 | 106.3° | 109.5° |
| C8 | C4 | H3 | 119.9° | 120.1° |
| C4 | C8 | C5 | 120.0° | 119.8° |
| C4 | C8 | N1 | 119.0° | 120.0° |
| C8 | C5 | H4 | 120.1° | 120.0° |
| C5 | C8 | N1 | 121.0° | 120.1° |
| O1 | C6 | H5 | 106.3° | 109.4° |
| O1 | C6 | H6 | 106.2° | 109.5° |
| C6 | O1 | C7 | 129.3° | 117.0° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| O1 | C7 | O2 | 124.2° | 120.0° |
| O1 | C7 | N2 | 110.9° | 120.0° |
| O2 | C7 | N2 | 119.7° | 120.0° |
| C8 | N1 | H7 | 109.5° | 120.0° |
| C8 | N1 | H8 | 109.5° | 120.0° |
| H7 | N1 | H8 | 109.5° | 120.0° |
| C9 | N2 | H9 | 116.4° | 120.0° |
| N2 | C9 | C10 | 101.4° | 109.5° |
| N2 | C9 | C11 | 113.0° | 109.4° |
| N2 | C9 | H10 | 112.8° | 109.4° |
| C9 | N2 | C7 | 127.3° | 120.0° |
| H9 | N2 | C7 | 116.4° | 120.0° |
| C10 | C9 | C11 | 107.1° | 109.5° |
| C10 | C9 | H10 | 111.5° | 109.5° |
| C9 | C10 | O3 | 124.1° | 120.0° |
| C9 | C10 | N3 | 109.7° | 120.0° |
| C11 | C9 | H10 | 110.6° | 109.5° |
| C9 | C11 | C12 | 112.2° | 109.5° |
| C9 | C11 | H11 | 108.8° | 109.5° |
| C9 | C11 | H12 | 108.8° | 109.5° |
| O3 | C10 | N3 | 125.8° | 120.0° |
| C12 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C11 | C12 | C13 | 118.5° | 119.9° |
| C11 | C12 | C14 | 121.3° | 120.0° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| C13 | C12 | C14 | 120.2° | 120.1° |
| C12 | C13 | C15 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C12 | C14 | C16 | 120.6° | 120.1° |
| C12 | C14 | H14 | 119.7° | 119.9° |
| C15 | C13 | H13 | 119.8° | 120.0° |
| C13 | C15 | C17 | 118.5° | 120.0° |
| C13 | C15 | H15 | 120.7° | 120.0° |
| C16 | C14 | H14 | 119.7° | 120.0° |
| C14 | C16 | C17 | 116.2° | 120.0° |
| C14 | C16 | H16 | 121.9° | 120.0° |
| C17 | C15 | H15 | 120.7° | 120.0° |
| C15 | C17 | C16 | 123.9° | 119.9° |
| C15 | C17 | O4 | 117.6° | 120.1° |
| C17 | C16 | H16 | 121.9° | 120.0° |
| C16 | C17 | O4 | 118.4° | 120.0° |
| C17 | O4 | P1 | 127.3° | 114.0° |
| O4 | P1 | O5 | 106.4° | 109.5° |
| O4 | P1 | O6 | 113.5° | 109.5° |
| O4 | P1 | O7 | 108.5° | 109.5° |
| O5 | P1 | O6 | 109.4° | 109.5° |
| O5 | P1 | O7 | 108.3° | 109.5° |
| O6 | P1 | O7 | 110.5° | 109.5° |
| P1 | O6 | H17 | 109.5° | 114.0° |
| P1 | O7 | H18 | 109.5° | 114.0° |
| C18 | N3 | H19 | 119.1° | 120.0° |
| N3 | C18 | C19 | 110.7° | 109.5° |
| N3 | C18 | C20 | 112.7° | 109.5° |
| N3 | C18 | C21 | 102.0° | 109.4° |
| C18 | N3 | C10 | 121.8° | 120.0° |
| H19 | N3 | C10 | 119.1° | 120.0° |
| C19 | C18 | C20 | 120.0° | 109.5° |
| C19 | C18 | C21 | 102.4° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C20 | C18 | C21 | 106.7° | 109.5° |
| C18 | C20 | O8 | 120.6° | 120.0° |
| C18 | C20 | N4 | 118.2° | 120.0° |
| C18 | C21 | C22 | 115.6° | 109.5° |
| C18 | C21 | H23 | 107.9° | 109.5° |
| C18 | C21 | H24 | 107.9° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| O8 | C20 | N4 | 121.2° | 120.0° |
| C22 | C21 | H23 | 107.9° | 109.5° |
| C22 | C21 | H24 | 107.9° | 109.5° |
| C21 | C22 | C23 | 120.0° | 119.9° |
| C21 | C22 | C24 | 119.8° | 119.9° |
| H23 | C21 | H24 | 109.5° | 109.4° |
| C23 | C22 | C24 | 120.2° | 120.1° |
| C22 | C23 | C25 | 119.1° | 120.1° |
| C22 | C23 | H25 | 120.5° | 120.0° |
| C22 | C24 | C26 | 122.0° | 120.1° |
| C22 | C24 | H26 | 119.0° | 120.0° |
| C25 | C23 | H25 | 120.5° | 120.0° |
| C23 | C25 | C27 | 119.5° | 119.9° |
| C23 | C25 | H27 | 120.3° | 120.0° |
| C26 | C24 | H26 | 119.0° | 119.9° |
| C24 | C26 | C27 | 116.0° | 119.9° |
| C24 | C26 | H28 | 122.0° | 120.0° |
| C27 | C25 | H27 | 120.2° | 120.1° |
| C25 | C27 | C26 | 123.3° | 119.9° |
| C25 | C27 | O9 | 120.6° | 120.0° |
| C27 | C26 | H28 | 122.0° | 120.0° |
| C26 | C27 | O9 | 116.1° | 120.1° |
| C27 | O9 | P2 | 121.0° | 114.0° |
| O9 | P2 | O10 | 104.9° | 109.5° |
| O9 | P2 | O11 | 109.1° | 109.4° |
| O9 | P2 | O12 | 110.1° | 109.5° |
| O10 | P2 | O11 | 114.6° | 109.4° |
| O10 | P2 | O12 | 110.0° | 109.5° |
| O11 | P2 | O12 | 108.1° | 109.5° |
| P2 | O11 | H29 | 109.5° | 114.0° |
| P2 | O12 | H30 | 109.5° | 114.0° |
| C28 | N4 | H31 | 120.4° | 120.0° |
| N4 | C28 | C29 | 109.0° | 109.5° |
| N4 | C28 | C30 | 111.5° | 109.5° |
| N4 | C28 | H32 | 110.0° | 109.4° |
| C28 | N4 | C20 | 119.1° | 120.0° |
| H31 | N4 | C20 | 120.4° | 120.0° |
| C29 | C28 | C30 | 109.0° | 109.5° |
| C29 | C28 | H32 | 108.8° | 109.5° |
| C28 | C29 | O13 | 121.4° | 120.0° |
| C28 | C29 | O15 | 116.6° | 120.0° |
| C30 | C28 | H32 | 108.5° | 109.5° |
| C28 | C30 | C31 | 113.1° | 109.5° |
| C28 | C30 | H33 | 108.5° | 109.5° |
| C28 | C30 | H34 | 108.6° | 109.5° |
| O13 | C29 | O15 | 122.0° | 120.0° |
| C29 | O15 | H37 | 109.5° | 117.0° |
| C31 | C30 | H33 | 108.6° | 109.4° |
| C31 | C30 | H34 | 108.6° | 109.4° |
| C30 | C31 | O14 | 121.1° | 120.0° |
| C30 | C31 | N5 | 116.9° | 120.0° |
| H33 | C30 | H34 | 109.5° | 109.4° |
| O14 | C31 | N5 | 122.0° | 120.0° |
| C31 | N5 | H35 | 120.0° | 120.0° |
| C31 | N5 | H36 | 120.0° | 120.0° |
| H35 | N5 | H36 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | C6 | 178.6° | 180.0° |
| C2 | C1 | C5 | C8 | 0.5° | 0.0° |
| C2 | C1 | C5 | H4 | 179.5° | 180.0° |
| C5 | C1 | C2 | C3 | 1.2° | 0.0° |
| C5 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C5 | C8 | C4 | 0.5° | 0.0° |
| C1 | C5 | C8 | H4 | 180.0° | 180.0° |
| C1 | C5 | C8 | N1 | 179.3° | 180.0° |
| H1 | C1 | C2 | C3 | 178.8° | 179.7° |
| H1 | C1 | C2 | H2 | 1.1° | 0.2° |
| H1 | C1 | C5 | C8 | 179.6° | 179.7° |
| H1 | C1 | C5 | H4 | 0.5° | 0.2° |
| C2 | C3 | C4 | C6 | 179.6° | 179.9° |
| C2 | C3 | C4 | C8 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | O1 | 92.1° | 90.0° |
| C2 | C3 | C6 | H5 | 146.2° | 150.0° |
| C2 | C3 | C6 | H6 | 29.6° | 30.0° |
| H2 | C2 | C3 | C4 | 179.1° | 180.0° |
| H2 | C2 | C3 | C6 | 1.4° | 0.1° |
| C3 | C4 | C8 | H3 | 180.0° | 180.0° |
| C3 | C4 | C8 | C5 | 0.7° | 0.0° |
| C4 | C3 | C6 | O1 | 88.3° | 90.0° |
| C4 | C3 | C6 | H5 | 33.4° | 30.0° |
| C4 | C3 | C6 | H6 | 150.0° | 149.9° |
| C3 | C4 | C8 | N1 | 179.1° | 180.0° |
| C6 | C3 | C4 | C8 | 179.6° | 180.0° |
| C6 | C3 | C4 | H3 | 0.4° | 0.0° |
| C3 | C6 | O1 | H5 | 121.7° | 120.0° |
| C3 | C6 | O1 | H6 | 121.7° | 120.0° |
| C3 | C6 | H5 | H6 | 114.3° | 120.0° |
| C3 | C6 | O1 | C7 | 1.1° | 180.0° |
| C4 | C8 | C5 | N1 | 179.8° | 180.0° |
| C4 | C8 | C5 | H4 | 179.5° | 180.0° |
| C4 | C8 | N1 | H7 | 180.0° | 0.0° |
| C4 | C8 | N1 | H8 | 60.0° | 179.9° |
| H3 | C4 | C8 | C5 | 179.2° | 179.9° |
| H3 | C4 | C8 | N1 | 0.9° | 0.0° |
| C5 | C8 | N1 | H7 | 0.2° | 179.9° |
| C5 | C8 | N1 | H8 | 120.2° | 0.0° |
| H4 | C5 | C8 | N1 | 0.7° | 0.0° |
| O1 | C6 | H5 | H6 | 114.3° | 120.0° |
| C6 | O1 | C7 | O2 | 32.4° | 0.1° |
| C6 | O1 | C7 | N2 | 173.6° | 180.0° |
| H5 | C6 | O1 | C7 | 122.9° | 60.0° |
| H6 | C6 | O1 | C7 | 120.6° | 59.9° |
| O1 | C7 | O2 | N2 | 151.9° | 179.9° |
| O1 | C7 | N2 | C9 | 171.7° | 179.9° |
| O1 | C7 | N2 | H9 | 8.3° | 0.1° |
| O2 | C7 | N2 | C9 | 32.9° | 0.0° |
| O2 | C7 | N2 | H9 | 147.0° | 179.9° |
| C8 | N1 | H7 | H8 | 120.0° | 179.9° |
| C9 | N2 | H9 | C7 | 180.0° | 179.9° |
| N2 | C9 | C10 | C11 | 118.6° | 119.9° |
| N2 | C9 | C10 | H10 | 120.3° | 120.0° |
| N2 | C9 | C11 | H10 | 127.4° | 120.0° |
| N2 | C9 | C10 | O3 | 41.5° | 0.0° |
| N2 | C9 | C11 | C12 | 72.0° | 65.0° |
| N2 | C9 | C11 | H11 | 48.4° | 55.0° |
| N2 | C9 | C11 | H12 | 167.6° | 175.0° |
| N2 | C9 | C10 | N3 | 131.5° | 179.9° |
| H9 | N2 | C9 | C10 | 16.2° | 24.9° |
| H9 | N2 | C9 | C11 | 98.1° | 95.1° |
| H9 | N2 | C9 | H10 | 135.6° | 144.9° |
| C10 | C9 | C11 | H10 | 121.7° | 120.1° |
| C9 | C10 | O3 | N3 | 171.8° | 179.9° |
| C10 | C9 | C11 | C12 | 177.1° | 175.0° |
| C10 | C9 | C11 | H11 | 62.4° | 65.0° |
| C10 | C9 | C11 | H12 | 56.7° | 55.0° |
| C9 | C10 | N3 | C18 | 177.8° | 180.0° |
| C9 | C10 | N3 | H19 | 2.2° | 0.1° |
| C10 | C9 | N2 | C7 | 163.8° | 155.0° |
| C11 | C9 | C10 | O3 | 77.1° | 119.9° |
| C9 | C11 | C12 | H11 | 120.4° | 120.0° |
| C9 | C11 | C12 | H12 | 120.4° | 120.0° |
| C9 | C11 | H11 | H12 | 118.7° | 120.0° |
| C9 | C11 | C12 | C13 | 97.6° | 90.0° |
| C9 | C11 | C12 | C14 | 81.1° | 90.3° |
| C11 | C9 | N2 | C7 | 81.9° | 85.0° |
| C11 | C9 | C10 | N3 | 109.9° | 60.0° |
| H10 | C9 | C10 | O3 | 161.7° | 120.0° |
| H10 | C9 | C11 | C12 | 55.4° | 54.9° |
| H10 | C9 | C11 | H11 | 175.8° | 174.9° |
| H10 | C9 | C11 | H12 | 65.0° | 65.1° |
| H10 | C9 | N2 | C7 | 44.4° | 34.9° |
| H10 | C9 | C10 | N3 | 11.2° | 60.1° |
| O3 | C10 | N3 | C18 | 5.0° | 0.1° |
| O3 | C10 | N3 | H19 | 175.0° | 180.0° |
| C12 | C11 | H11 | H12 | 118.7° | 120.0° |
| C11 | C12 | C13 | C14 | 178.7° | 179.7° |
| C11 | C12 | C13 | C15 | 178.7° | 180.0° |
| C11 | C12 | C13 | H13 | 1.3° | 0.0° |
| C11 | C12 | C14 | C16 | 179.3° | 180.0° |
| C11 | C12 | C14 | H14 | 0.7° | 0.0° |
| H11 | C11 | C12 | C13 | 22.8° | 30.0° |
| H11 | C11 | C12 | C14 | 158.5° | 149.7° |
| H12 | C11 | C12 | C13 | 142.0° | 150.0° |
| H12 | C11 | C12 | C14 | 39.3° | 29.8° |
| C12 | C13 | C15 | H13 | 180.0° | 180.0° |
| C13 | C12 | C14 | C16 | 0.6° | 0.3° |
| C13 | C12 | C14 | H14 | 179.4° | 179.8° |
| C12 | C13 | C15 | C17 | 0.3° | 0.0° |
| C12 | C13 | C15 | H15 | 179.7° | 180.0° |
| C14 | C12 | C13 | C15 | 0.0° | 0.2° |
| C14 | C12 | C13 | H13 | 180.0° | 179.7° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 0.8° | 0.0° |
| C12 | C14 | C16 | H16 | 179.2° | 179.9° |
| C13 | C15 | C17 | H15 | 180.0° | 180.0° |
| C13 | C15 | C17 | C16 | 0.1° | 0.3° |
| C13 | C15 | C17 | O4 | 179.7° | 180.0° |
| H13 | C13 | C15 | C17 | 179.7° | 180.0° |
| H13 | C13 | C15 | H15 | 0.3° | 0.0° |
| C14 | C16 | C17 | C15 | 0.5° | 0.3° |
| C14 | C16 | C17 | H16 | 180.0° | 179.9° |
| C14 | C16 | C17 | O4 | 179.8° | 180.0° |
| H14 | C14 | C16 | C17 | 179.2° | 180.0° |
| H14 | C14 | C16 | H16 | 0.8° | 0.1° |
| C15 | C17 | C16 | O4 | 179.7° | 179.7° |
| C15 | C17 | C16 | H16 | 179.5° | 179.6° |
| C15 | C17 | O4 | P1 | 144.0° | 90.0° |
| H15 | C15 | C17 | C16 | 179.9° | 179.7° |
| H15 | C15 | C17 | O4 | 0.3° | 0.0° |
| C16 | C17 | O4 | P1 | 36.2° | 89.8° |
| H16 | C16 | C17 | O4 | 0.2° | 0.1° |
| C17 | O4 | P1 | O5 | 136.1° | 55.0° |
| C17 | O4 | P1 | O6 | 15.8° | 175.0° |
| C17 | O4 | P1 | O7 | 107.5° | 65.0° |
| O4 | P1 | O5 | O6 | 122.9° | 120.0° |
| O4 | P1 | O5 | O7 | 116.5° | 120.1° |
| O4 | P1 | O6 | O7 | 122.2° | 120.0° |
| O4 | P1 | O6 | H17 | 118.6° | 180.0° |
| O4 | P1 | O7 | H18 | 115.1° | 60.0° |
| O5 | P1 | O6 | O7 | 119.2° | 120.0° |
| O5 | P1 | O6 | H17 | 0.0° | 60.0° |
| O5 | P1 | O7 | H18 | 0.0° | 180.0° |
| O6 | P1 | O7 | H18 | 119.9° | 60.0° |
| O7 | P1 | O6 | H17 | 119.2° | 60.0° |
| C18 | N3 | H19 | C10 | 180.0° | 179.9° |
| N3 | C18 | C19 | C20 | 134.1° | 120.0° |
| N3 | C18 | C19 | C21 | 108.1° | 120.0° |
| N3 | C18 | C20 | C21 | 111.1° | 120.0° |
| N3 | C18 | C19 | H20 | 180.0° | 60.0° |
| N3 | C18 | C19 | H21 | 60.0° | 180.0° |
| N3 | C18 | C19 | H22 | 60.0° | 60.0° |
| N3 | C18 | C20 | O8 | 142.5° | 145.0° |
| N3 | C18 | C21 | C22 | 169.4° | 180.0° |
| N3 | C18 | C21 | H23 | 48.5° | 60.0° |
| N3 | C18 | C21 | H24 | 69.7° | 60.0° |
| N3 | C18 | C20 | N4 | 34.6° | 35.0° |
| H19 | N3 | C18 | C19 | 94.8° | 119.9° |
| H19 | N3 | C18 | C20 | 127.6° | 120.0° |
| H19 | N3 | C18 | C21 | 13.5° | 0.0° |
| C19 | C18 | C20 | C21 | 115.6° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.0° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C19 | C18 | C20 | O8 | 9.2° | 25.0° |
| C19 | C18 | C21 | C22 | 54.7° | 60.0° |
| C19 | C18 | C21 | H23 | 66.2° | 60.0° |
| C19 | C18 | C21 | H24 | 175.6° | 180.0° |
| C19 | C18 | N3 | C10 | 85.2° | 60.0° |
| C19 | C18 | C20 | N4 | 167.8° | 155.0° |
| C20 | C18 | C19 | H20 | 45.9° | 180.0° |
| C20 | C18 | C19 | H21 | 74.1° | 59.9° |
| C20 | C18 | C19 | H22 | 165.9° | 60.0° |
| C18 | C20 | O8 | N4 | 177.0° | 180.0° |
| C20 | C18 | C21 | C22 | 72.2° | 60.0° |
| C20 | C18 | C21 | H23 | 166.9° | 180.0° |
| C20 | C18 | C21 | H24 | 48.7° | 60.0° |
| C18 | C20 | N4 | C28 | 179.0° | 180.0° |
| C18 | C20 | N4 | H31 | 1.0° | 0.0° |
| C20 | C18 | N3 | C10 | 52.4° | 60.0° |
| C21 | C18 | C19 | H20 | 71.9° | 60.0° |
| C21 | C18 | C19 | H21 | 168.1° | 60.1° |
| C21 | C18 | C19 | H22 | 48.1° | 180.0° |
| C21 | C18 | C20 | O8 | 106.4° | 95.0° |
| C18 | C21 | C22 | H23 | 120.9° | 120.0° |
| C18 | C21 | C22 | H24 | 120.9° | 120.0° |
| C18 | C21 | H23 | H24 | 117.2° | 120.0° |
| C18 | C21 | C22 | C23 | 98.1° | 90.0° |
| C18 | C21 | C22 | C24 | 81.1° | 90.3° |
| C21 | C18 | N3 | C10 | 166.5° | 180.0° |
| C21 | C18 | C20 | N4 | 76.6° | 85.0° |
| H20 | C19 | H21 | H22 | 119.9° | 120.0° |
| O8 | C20 | N4 | C28 | 2.0° | 0.0° |
| O8 | C20 | N4 | H31 | 178.0° | 180.0° |
| C22 | C21 | H23 | H24 | 117.2° | 120.0° |
| C21 | C22 | C23 | C24 | 179.2° | 179.7° |
| C21 | C22 | C23 | C25 | 179.2° | 180.0° |
| C21 | C22 | C23 | H25 | 0.8° | 0.1° |
| C21 | C22 | C24 | C26 | 179.3° | 180.0° |
| C21 | C22 | C24 | H26 | 0.7° | 0.0° |
| H23 | C21 | C22 | C23 | 22.8° | 30.0° |
| H23 | C21 | C22 | C24 | 158.0° | 149.7° |
| H24 | C21 | C22 | C23 | 141.0° | 149.9° |
| H24 | C21 | C22 | C24 | 39.8° | 29.7° |
| C22 | C23 | C25 | H25 | 180.0° | 179.9° |
| C23 | C22 | C24 | C26 | 0.2° | 0.3° |
| C23 | C22 | C24 | H26 | 179.9° | 179.7° |
| C22 | C23 | C25 | C27 | 0.2° | 0.0° |
| C22 | C23 | C25 | H27 | 179.8° | 180.0° |
| C24 | C22 | C23 | C25 | 0.0° | 0.3° |
| C24 | C22 | C23 | H25 | 180.0° | 179.7° |
| C22 | C24 | C26 | H26 | 180.0° | 180.0° |
| C22 | C24 | C26 | C27 | 0.0° | 0.0° |
| C22 | C24 | C26 | H28 | 180.0° | 179.9° |
| C23 | C25 | C27 | H27 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 0.4° | 0.3° |
| C23 | C25 | C27 | O9 | 179.6° | 180.0° |
| H25 | C23 | C25 | C27 | 179.8° | 180.0° |
| H25 | C23 | C25 | H27 | 0.2° | 0.0° |
| C24 | C26 | C27 | C25 | 0.3° | 0.3° |
| C24 | C26 | C27 | H28 | 180.0° | 180.0° |
| C24 | C26 | C27 | O9 | 179.7° | 180.0° |
| H26 | C24 | C26 | C27 | 180.0° | 180.0° |
| H26 | C24 | C26 | H28 | 0.0° | 0.0° |
| C25 | C27 | C26 | O9 | 180.0° | 179.7° |
| C25 | C27 | C26 | H28 | 179.7° | 179.7° |
| C25 | C27 | O9 | P2 | 133.1° | 90.0° |
| H27 | C25 | C27 | C26 | 179.6° | 179.7° |
| H27 | C25 | C27 | O9 | 0.4° | 0.0° |
| C26 | C27 | O9 | P2 | 46.9° | 89.7° |
| H28 | C26 | C27 | O9 | 0.3° | 0.0° |
| C27 | O9 | P2 | O10 | 172.8° | 55.0° |
| C27 | O9 | P2 | O11 | 49.6° | 175.0° |
| C27 | O9 | P2 | O12 | 68.9° | 65.0° |
| O9 | P2 | O10 | O11 | 119.6° | 119.9° |
| O9 | P2 | O10 | O12 | 118.4° | 120.0° |
| O9 | P2 | O11 | O12 | 119.7° | 120.0° |
| O9 | P2 | O11 | H29 | 117.2° | 180.0° |
| O9 | P2 | O12 | H30 | 115.2° | 60.0° |
| O10 | P2 | O11 | O12 | 123.1° | 120.0° |
| O10 | P2 | O11 | H29 | 0.0° | 60.0° |
| O10 | P2 | O12 | H30 | 0.0° | 180.0° |
| O11 | P2 | O12 | H30 | 125.7° | 60.0° |
| O12 | P2 | O11 | H29 | 123.1° | 60.0° |
| C28 | N4 | H31 | C20 | 180.0° | 180.0° |
| N4 | C28 | C29 | C30 | 121.9° | 120.0° |
| N4 | C28 | C29 | H32 | 119.9° | 119.9° |
| N4 | C28 | C30 | H32 | 121.3° | 120.0° |
| N4 | C28 | C29 | O13 | 24.7° | 0.0° |
| N4 | C28 | C29 | O15 | 156.1° | 180.0° |
| N4 | C28 | C30 | C31 | 59.7° | 65.0° |
| N4 | C28 | C30 | H33 | 179.8° | 55.0° |
| N4 | C28 | C30 | H34 | 60.9° | 175.0° |
| H31 | N4 | C28 | C29 | 77.1° | 95.0° |
| H31 | N4 | C28 | C30 | 43.4° | 25.0° |
| H31 | N4 | C28 | H32 | 163.8° | 145.1° |
| C29 | C28 | C30 | H32 | 118.4° | 120.0° |
| C28 | C29 | O13 | O15 | 179.1° | 180.0° |
| C29 | C28 | C30 | C31 | 60.7° | 175.0° |
| C29 | C28 | C30 | H33 | 59.8° | 65.0° |
| C29 | C28 | C30 | H34 | 178.8° | 55.0° |
| C28 | C29 | O15 | H37 | 179.2° | 180.0° |
| C29 | C28 | N4 | C20 | 103.0° | 85.0° |
| C30 | C28 | C29 | O13 | 146.6° | 120.0° |
| C30 | C28 | C29 | O15 | 34.2° | 60.0° |
| C28 | C30 | C31 | H33 | 120.5° | 120.0° |
| C28 | C30 | C31 | H34 | 120.5° | 120.0° |
| C28 | C30 | H33 | H34 | 118.3° | 120.0° |
| C28 | C30 | C31 | O14 | 29.1° | 0.0° |
| C28 | C30 | C31 | N5 | 152.5° | 180.0° |
| C30 | C28 | N4 | C20 | 136.6° | 155.0° |
| H32 | C28 | C29 | O13 | 95.2° | 119.9° |
| H32 | C28 | C29 | O15 | 84.0° | 60.0° |
| H32 | C28 | C30 | C31 | 179.1° | 55.0° |
| H32 | C28 | C30 | H33 | 58.5° | 175.0° |
| H32 | C28 | C30 | H34 | 60.4° | 65.0° |
| H32 | C28 | N4 | C20 | 16.2° | 35.0° |
| O13 | C29 | O15 | H37 | 0.0° | 0.0° |
| C31 | C30 | H33 | H34 | 118.4° | 119.9° |
| C30 | C31 | O14 | N5 | 178.2° | 180.0° |
| C30 | C31 | N5 | H35 | 178.3° | 0.0° |
| C30 | C31 | N5 | H36 | 1.7° | 180.0° |
| H33 | C30 | C31 | O14 | 149.6° | 120.0° |
| H33 | C30 | C31 | N5 | 32.0° | 60.0° |
| H34 | C30 | C31 | O14 | 91.4° | 120.0° |
| H34 | C30 | C31 | N5 | 86.9° | 60.0° |
| O14 | C31 | N5 | H35 | 0.0° | 180.0° |
| O14 | C31 | N5 | H36 | 180.0° | 0.0° |
| C31 | N5 | H35 | H36 | 179.9° | 180.0° |
