JQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| O1 | B | sing | 1.42Å | 1.40Å | |
| C7 | B | sing | 1.57Å | 1.60Å | |
| C7 | N2 | sing | 1.46Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| B | O2 | sing | 1.42Å | 1.39Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C6 | O3 | doub | 1.21Å | 1.23Å | |
| C6 | C1 | sing | 1.51Å | 1.53Å | |
| C27 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C12 | sing | 1.51Å | 1.53Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C12 | N4 | sing | 1.46Å | 1.45Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.34Å | |
| C29 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | O5 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.07Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.51Å | 1.08Å | |
| C27 | H39 | sing | 1.08Å | 1.08Å | |
| C28 | H40 | sing | 1.08Å | 1.08Å | |
| C29 | H41 | sing | 1.08Å | 1.08Å | |
| O2 | H42 | sing | 0.97Å | 0.95Å | |
| C16 | N3 | sing | 1.47Å | 18.06Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| N3 | H43 | sing | 1.01Å | 0.00Å | |
| N3 | H44 | sing | 1.01Å | 0.00Å | |
| C22 | C23 | sing | 1.53Å | 14.33Å | |
| C23 | C24 | sing | 1.51Å | 0.00Å | |
| C24 | O4 | doub | 1.21Å | 0.00Å | |
| C24 | C25 | sing | 1.51Å | 0.00Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H46 | sing | 1.09Å | 0.00Å | |
| C23 | H47 | sing | 1.09Å | 0.00Å | |
| C25 | H48 | sing | 1.09Å | 0.00Å | |
| C25 | N5 | sing | 1.47Å | 0.00Å | |
| C25 | C30 | sing | 1.53Å | 0.00Å | |
| N5 | C31 | sing | 1.37Å | 0.00Å | |
| C31 | N6 | doub | 1.30Å | 0.00Å | |
| C31 | N7 | sing | 1.37Å | 0.00Å | |
| N5 | H49 | sing | 0.97Å | 0.00Å | |
| C30 | H50 | sing | 1.09Å | 0.00Å | |
| C30 | H51 | sing | 1.09Å | 0.00Å | |
| C30 | H52 | sing | 1.09Å | 0.00Å | |
| N6 | H53 | sing | 0.97Å | 0.00Å | |
| N7 | H54 | sing | 0.97Å | 0.00Å | |
| N7 | H55 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | C10 | 110.4° | 109.5° |
| C11 | C9 | C8 | 110.5° | 109.5° |
| C11 | C9 | H8 | 108.3° | 109.4° |
| C9 | C11 | H24 | 109.5° | 109.5° |
| C9 | C11 | H25 | 109.5° | 109.5° |
| C9 | C11 | H26 | 109.5° | 109.5° |
| C10 | C9 | C8 | 111.1° | 109.5° |
| C10 | C9 | H8 | 108.3° | 109.5° |
| C9 | C10 | H21 | 109.5° | 109.5° |
| C9 | C10 | H22 | 109.5° | 109.5° |
| C9 | C10 | H23 | 109.5° | 109.4° |
| C9 | C8 | C7 | 115.9° | 109.5° |
| C9 | C8 | H5 | 107.9° | 109.4° |
| C9 | C8 | H6 | 107.9° | 109.4° |
| C8 | C9 | H8 | 108.2° | 109.5° |
| C8 | C7 | B | 111.9° | 109.5° |
| C8 | C7 | N2 | 111.9° | 109.5° |
| C8 | C7 | H4 | 107.0° | 109.5° |
| C7 | C8 | H5 | 107.9° | 109.5° |
| C7 | C8 | H6 | 107.9° | 109.5° |
| C15 | C14 | C13 | 113.7° | 109.5° |
| C15 | C14 | H30 | 108.4° | 109.5° |
| C15 | C14 | H31 | 108.4° | 109.4° |
| C14 | C15 | H32 | 109.3° | 109.4° |
| C14 | C15 | C16 | 110.2° | 109.5° |
| C14 | C15 | H34 | 109.3° | 109.5° |
| O1 | B | C7 | 118.8° | 120.0° |
| O1 | B | O2 | 110.5° | 120.0° |
| B | O1 | H9 | 109.5° | 114.0° |
| B | C7 | N2 | 111.7° | 109.4° |
| C7 | B | O2 | 114.8° | 120.0° |
| B | C7 | H4 | 106.4° | 109.5° |
| C7 | N2 | C6 | 118.2° | 120.0° |
| N2 | C7 | H4 | 107.5° | 109.5° |
| C7 | N2 | H7 | 120.9° | 120.0° |
| C14 | C13 | C12 | 113.9° | 109.4° |
| C14 | C13 | H28 | 108.3° | 109.5° |
| C14 | C13 | H29 | 108.4° | 109.5° |
| C13 | C14 | H30 | 108.4° | 109.5° |
| C13 | C14 | H31 | 108.4° | 109.5° |
| B | O2 | H42 | 109.5° | 114.0° |
| C13 | C12 | C | 111.0° | 109.4° |
| C13 | C12 | N4 | 111.1° | 109.5° |
| C13 | C12 | H27 | 107.4° | 109.4° |
| C12 | C13 | H28 | 108.4° | 109.4° |
| C12 | C13 | H29 | 108.3° | 109.5° |
| N2 | C6 | O3 | 123.6° | 120.0° |
| N2 | C6 | C1 | 116.1° | 120.0° |
| C6 | N2 | H7 | 120.9° | 120.0° |
| O | C | C12 | 120.7° | 120.0° |
| O | C | N | 123.5° | 120.0° |
| O3 | C6 | C1 | 120.3° | 120.0° |
| C6 | C1 | N | 111.1° | 109.4° |
| C6 | C1 | C2 | 109.9° | 109.5° |
| C6 | C1 | H10 | 108.2° | 109.5° |
| C21 | C27 | C28 | 120.8° | 120.0° |
| C27 | C21 | C20 | 118.6° | 120.0° |
| C27 | C21 | C22 | 120.7° | 120.0° |
| C21 | C27 | H39 | 119.6° | 120.0° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C28 | C27 | H39 | 119.6° | 120.0° |
| C27 | C28 | H40 | 120.1° | 120.0° |
| C21 | C20 | C19 | 121.5° | 120.0° |
| C21 | C20 | H37 | 119.3° | 120.0° |
| C20 | C21 | C22 | 120.7° | 120.0° |
| C12 | C | N | 115.7° | 120.0° |
| C | C12 | N4 | 111.3° | 109.5° |
| C | C12 | H27 | 107.4° | 109.5° |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H20 | 118.9° | 120.0° |
| C12 | N4 | C17 | 121.2° | 120.0° |
| C12 | N4 | H19 | 119.4° | 120.0° |
| N4 | C12 | H27 | 108.4° | 109.5° |
| C28 | C29 | C19 | 120.7° | 120.0° |
| C29 | C28 | H40 | 120.0° | 120.0° |
| C28 | C29 | H41 | 119.6° | 120.0° |
| N | C1 | C2 | 110.0° | 109.5° |
| N | C1 | H10 | 109.2° | 109.5° |
| C1 | N | H20 | 118.8° | 120.0° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C2 | C1 | H10 | 108.3° | 109.5° |
| C1 | C2 | H17 | 108.5° | 109.5° |
| C1 | C2 | H18 | 108.5° | 109.4° |
| C20 | C19 | C29 | 118.6° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | H37 | 119.3° | 120.0° |
| N4 | C17 | O5 | 122.3° | 120.0° |
| N4 | C17 | C18 | 115.9° | 120.0° |
| C17 | N4 | H19 | 119.4° | 120.0° |
| C29 | C19 | C18 | 121.1° | 120.0° |
| C19 | C29 | H41 | 119.7° | 120.0° |
| C19 | C18 | C17 | 113.5° | 109.5° |
| C19 | C18 | H35 | 108.5° | 109.5° |
| C19 | C18 | H36 | 108.5° | 109.5° |
| O5 | C17 | C18 | 121.8° | 120.0° |
| C17 | C18 | H35 | 108.5° | 109.5° |
| C17 | C18 | H36 | 108.5° | 109.5° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C2 | C3 | H15 | 108.4° | 109.4° |
| C2 | C3 | H16 | 108.4° | 109.4° |
| C3 | C2 | H17 | 108.5° | 109.5° |
| C3 | C2 | H18 | 108.5° | 109.5° |
| C3 | C4 | C5 | 112.4° | 109.5° |
| C3 | C4 | H13 | 108.7° | 109.4° |
| C3 | C4 | H14 | 108.7° | 109.5° |
| C4 | C3 | H15 | 108.4° | 109.5° |
| C4 | C3 | H16 | 108.4° | 109.5° |
| C4 | C5 | N1 | 113.6° | 109.5° |
| C4 | C5 | H11 | 108.5° | 109.4° |
| C4 | C5 | H12 | 108.4° | 109.5° |
| C5 | C4 | H13 | 108.7° | 109.5° |
| C5 | C4 | H14 | 108.7° | 109.5° |
| C5 | N1 | H1 | 109.5° | 111.0° |
| C5 | N1 | H2 | 109.5° | 111.0° |
| N1 | C5 | H11 | 108.4° | 109.5° |
| N1 | C5 | H12 | 108.4° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H11 | C5 | H12 | 109.4° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H17 | C2 | H18 | 109.5° | 109.4° |
| H21 | C10 | H22 | 109.5° | 109.5° |
| H21 | C10 | H23 | 109.5° | 109.5° |
| H22 | C10 | H23 | 109.5° | 109.4° |
| H24 | C11 | H25 | 109.4° | 109.5° |
| H24 | C11 | H26 | 109.4° | 109.5° |
| H25 | C11 | H26 | 109.5° | 109.4° |
| H28 | C13 | H29 | 109.5° | 109.5° |
| H30 | C14 | H31 | 109.5° | 109.5° |
| H32 | C15 | C16 | 109.3° | 109.5° |
| H32 | C15 | H34 | 109.5° | 109.5° |
| C16 | C15 | H34 | 109.3° | 109.5° |
| C15 | C16 | N3 | 97.2° | 109.5° |
| C15 | C16 | H3 | 112.4° | 109.5° |
| C15 | C16 | H33 | 112.5° | 109.5° |
| H35 | C18 | H36 | 109.5° | 109.4° |
| C21 | C22 | C23 | 54.9° | 109.5° |
| C21 | C22 | H38 | 120.8° | 109.4° |
| C21 | C22 | H45 | 120.8° | 109.5° |
| N3 | C16 | H3 | 112.5° | 109.4° |
| N3 | C16 | H33 | 112.4° | 109.5° |
| C16 | N3 | H43 | 90.0° | 111.0° |
| C16 | N3 | H44 | 90.0° | 111.0° |
| H3 | C16 | H33 | 109.5° | 109.4° |
| H43 | N3 | H44 | 90.0° | 111.0° |
| C22 | C23 | C24 | 90.0° | 109.4° |
| C23 | C22 | H38 | 120.8° | 109.5° |
| C23 | C22 | H45 | 120.8° | 109.5° |
| C22 | C23 | H46 | 90.0° | 109.5° |
| C22 | C23 | H47 | 90.0° | 109.5° |
| C23 | C24 | O4 | 90.0° | 120.0° |
| C23 | C24 | C25 | 90.0° | 119.9° |
| C24 | C23 | H46 | 90.0° | 109.5° |
| C24 | C23 | H47 | 90.0° | 109.5° |
| O4 | C24 | C25 | 90.0° | 120.0° |
| C24 | C25 | H48 | 90.0° | 109.5° |
| C24 | C25 | N5 | 90.0° | 109.4° |
| C24 | C25 | C30 | 90.0° | 109.4° |
| H38 | C22 | H45 | 109.5° | 109.4° |
| H46 | C23 | H47 | 90.0° | 109.4° |
| H48 | C25 | N5 | 90.0° | 109.5° |
| H48 | C25 | C30 | 90.0° | 109.5° |
| N5 | C25 | C30 | 90.0° | 109.5° |
| C25 | N5 | C31 | 90.0° | 120.0° |
| C25 | N5 | H49 | 90.0° | 120.0° |
| C25 | C30 | H50 | 90.0° | 109.5° |
| C25 | C30 | H51 | 90.0° | 109.4° |
| C25 | C30 | H52 | 90.0° | 109.5° |
| N5 | C31 | N6 | 90.0° | 120.0° |
| N5 | C31 | N7 | 90.0° | 120.0° |
| C31 | N5 | H49 | 90.0° | 120.1° |
| N6 | C31 | N7 | 90.0° | 120.0° |
| C31 | N6 | H53 | 90.0° | 120.1° |
| C31 | N7 | H54 | 90.0° | 120.1° |
| C31 | N7 | H55 | 90.0° | 120.0° |
| H50 | C30 | H51 | 90.0° | 109.5° |
| H50 | C30 | H52 | 90.0° | 109.5° |
| H51 | C30 | H52 | 90.0° | 109.5° |
| H54 | N7 | H55 | 90.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | C10 | C8 | 123.0° | 120.0° |
| C11 | C9 | C10 | H8 | 118.3° | 119.9° |
| C11 | C9 | C8 | H8 | 118.4° | 120.0° |
| C11 | C9 | C8 | C7 | 170.2° | 65.3° |
| C11 | C9 | C8 | H5 | 68.8° | 174.7° |
| C11 | C9 | C8 | H6 | 49.3° | 54.7° |
| C11 | C9 | C10 | H21 | 180.0° | 60.1° |
| C11 | C9 | C10 | H22 | 60.0° | 60.0° |
| C11 | C9 | C10 | H23 | 60.0° | 180.0° |
| C9 | C11 | H24 | H25 | 120.0° | 120.0° |
| C9 | C11 | H24 | H26 | 120.0° | 120.1° |
| C9 | C11 | H25 | H26 | 120.0° | 120.0° |
| C10 | C9 | C8 | H8 | 118.7° | 120.0° |
| C10 | C9 | C8 | C7 | 66.8° | 174.7° |
| C10 | C9 | C8 | H5 | 54.1° | 54.6° |
| C10 | C9 | C8 | H6 | 172.2° | 65.3° |
| C9 | C10 | H21 | H22 | 120.0° | 120.1° |
| C9 | C10 | H21 | H23 | 120.0° | 120.0° |
| C9 | C10 | H22 | H23 | 120.0° | 120.0° |
| C10 | C9 | C11 | H24 | 180.0° | 62.9° |
| C10 | C9 | C11 | H25 | 60.0° | 57.1° |
| C10 | C9 | C11 | H26 | 60.0° | 177.1° |
| C9 | C8 | C7 | H5 | 121.0° | 120.0° |
| C9 | C8 | C7 | H6 | 120.9° | 120.0° |
| C9 | C8 | C7 | B | 170.4° | 175.5° |
| C9 | C8 | C7 | N2 | 44.2° | 64.6° |
| C9 | C8 | C7 | H4 | 73.3° | 55.4° |
| C9 | C8 | H5 | H6 | 117.1° | 119.9° |
| C8 | C9 | C10 | H21 | 57.0° | 60.0° |
| C8 | C9 | C10 | H22 | 177.0° | 180.0° |
| C8 | C9 | C10 | H23 | 63.1° | 60.0° |
| C8 | C9 | C11 | H24 | 56.7° | 177.1° |
| C8 | C9 | C11 | H25 | 63.3° | 62.9° |
| C8 | C9 | C11 | H26 | 176.6° | 57.0° |
| C8 | C7 | B | O1 | 41.8° | 95.2° |
| C8 | C7 | B | N2 | 126.4° | 120.0° |
| C8 | C7 | B | H4 | 116.5° | 120.0° |
| C8 | C7 | N2 | H4 | 117.2° | 120.0° |
| C8 | C7 | B | O2 | 175.8° | 84.7° |
| C8 | C7 | N2 | C6 | 132.6° | 135.0° |
| C7 | C8 | H5 | H6 | 117.1° | 120.0° |
| C8 | C7 | N2 | H7 | 47.4° | 45.0° |
| C7 | C8 | C9 | H8 | 51.9° | 54.7° |
| C15 | C14 | C13 | H30 | 120.6° | 120.0° |
| C15 | C14 | C13 | H31 | 120.7° | 120.0° |
| C15 | C14 | C13 | C12 | 174.8° | 179.9° |
| C15 | C14 | C13 | H28 | 54.2° | 60.0° |
| C15 | C14 | C13 | H29 | 64.5° | 60.0° |
| C15 | C14 | H30 | H31 | 118.1° | 120.0° |
| C14 | C15 | H32 | C16 | 120.7° | 120.0° |
| C14 | C15 | H32 | H34 | 119.7° | 120.0° |
| C14 | C15 | C16 | H34 | 120.1° | 120.1° |
| C14 | C15 | C16 | N3 | 5.1° | 180.0° |
| C14 | C15 | C16 | H3 | 123.1° | 60.0° |
| C14 | C15 | C16 | H33 | 112.8° | 60.0° |
| O1 | B | C7 | O2 | 134.0° | 180.0° |
| O1 | B | C7 | N2 | 168.2° | 144.8° |
| O1 | B | C7 | H4 | 74.7° | 24.8° |
| O1 | B | O2 | H42 | 180.0° | 180.0° |
| B | C7 | N2 | H4 | 116.4° | 120.0° |
| B | C7 | N2 | C6 | 101.0° | 105.0° |
| B | C7 | C8 | H5 | 68.6° | 64.5° |
| B | C7 | C8 | H6 | 49.5° | 55.5° |
| B | C7 | N2 | H7 | 79.1° | 75.0° |
| C7 | B | O1 | H9 | 180.0° | 5.0° |
| C7 | B | O2 | H42 | 42.3° | 0.0° |
| N2 | C7 | B | O2 | 57.8° | 35.2° |
| C7 | N2 | C6 | H7 | 180.0° | 180.0° |
| C7 | N2 | C6 | O3 | 2.2° | 0.0° |
| C7 | N2 | C6 | C1 | 179.8° | 180.0° |
| N2 | C7 | C8 | H5 | 165.1° | 55.4° |
| N2 | C7 | C8 | H6 | 76.8° | 175.4° |
| C14 | C13 | C12 | H28 | 120.7° | 120.0° |
| C14 | C13 | C12 | H29 | 120.7° | 120.0° |
| C14 | C13 | C12 | C | 65.7° | 175.0° |
| C14 | C13 | C12 | N4 | 169.9° | 65.0° |
| C14 | C13 | C12 | H27 | 51.5° | 55.0° |
| C14 | C13 | H28 | H29 | 118.0° | 120.0° |
| C13 | C14 | H30 | H31 | 118.1° | 120.0° |
| C13 | C14 | C15 | H32 | 61.6° | 60.0° |
| C13 | C14 | C15 | C16 | 58.5° | 180.0° |
| C13 | C14 | C15 | H34 | 178.6° | 60.0° |
| O2 | B | C7 | H4 | 59.3° | 155.3° |
| O2 | B | O1 | H9 | 44.2° | 175.0° |
| C13 | C12 | C | O | 73.6° | 120.1° |
| C13 | C12 | C | N4 | 124.3° | 120.0° |
| C13 | C12 | C | H27 | 117.2° | 119.9° |
| C13 | C12 | C | N | 105.8° | 60.0° |
| C13 | C12 | N4 | H27 | 117.8° | 120.0° |
| C13 | C12 | N4 | C17 | 95.2° | 85.0° |
| C13 | C12 | N4 | H19 | 84.8° | 94.9° |
| C12 | C13 | H28 | H29 | 118.0° | 120.0° |
| C12 | C13 | C14 | H30 | 64.5° | 60.0° |
| C12 | C13 | C14 | H31 | 54.2° | 60.0° |
| N2 | C6 | O3 | C1 | 177.9° | 180.0° |
| N2 | C6 | C1 | N | 126.9° | 180.0° |
| N2 | C6 | C1 | C2 | 111.2° | 60.0° |
| C6 | N2 | C7 | H4 | 15.4° | 15.0° |
| N2 | C6 | C1 | H10 | 7.0° | 60.0° |
| O | C | C12 | N | 179.4° | 179.9° |
| O | C | C12 | N4 | 50.7° | 0.0° |
| O | C | N | C1 | 1.2° | 0.0° |
| O | C | N | H20 | 178.8° | 180.0° |
| O | C | C12 | H27 | 169.2° | 120.0° |
| O3 | C6 | C1 | N | 55.1° | 0.0° |
| O3 | C6 | C1 | C2 | 66.9° | 120.0° |
| O3 | C6 | N2 | H7 | 177.8° | 180.0° |
| O3 | C6 | C1 | H10 | 175.0° | 120.0° |
| C6 | C1 | N | C | 115.5° | 155.0° |
| C6 | C1 | N | C2 | 121.9° | 120.0° |
| C6 | C1 | N | H10 | 119.3° | 120.0° |
| C6 | C1 | C2 | H10 | 118.1° | 120.0° |
| C6 | C1 | C2 | C3 | 162.2° | 175.0° |
| C1 | C6 | N2 | H7 | 0.1° | 0.0° |
| C6 | C1 | C2 | H17 | 77.2° | 64.9° |
| C6 | C1 | C2 | H18 | 41.6° | 55.0° |
| C6 | C1 | N | H20 | 64.5° | 25.0° |
| C21 | C27 | C28 | H39 | 180.0° | 179.9° |
| C27 | C21 | C20 | C22 | 180.0° | 180.0° |
| C21 | C27 | C28 | C29 | 0.4° | 0.3° |
| C27 | C21 | C20 | C19 | 0.1° | 0.0° |
| C27 | C21 | C20 | H37 | 179.8° | 179.9° |
| C21 | C27 | C28 | H40 | 179.6° | 179.9° |
| C27 | C21 | C22 | C23 | 109.0° | 90.0° |
| C27 | C21 | C22 | H38 | 1.0° | 30.0° |
| C27 | C21 | C22 | H45 | 142.9° | 149.9° |
| C28 | C27 | C21 | C20 | 0.5° | 0.0° |
| C27 | C28 | C29 | H40 | 180.0° | 179.6° |
| C27 | C28 | C29 | C19 | 0.3° | 0.6° |
| C28 | C27 | C21 | C22 | 179.5° | 180.0° |
| C27 | C28 | C29 | H41 | 179.7° | 180.0° |
| C21 | C20 | C19 | H37 | 180.0° | 180.0° |
| C21 | C20 | C19 | C29 | 0.8° | 0.3° |
| C21 | C20 | C19 | C18 | 177.5° | 179.9° |
| C20 | C21 | C27 | H39 | 179.5° | 179.9° |
| C20 | C21 | C22 | C23 | 71.0° | 90.0° |
| C20 | C21 | C22 | H38 | 179.0° | 150.0° |
| C20 | C21 | C22 | H45 | 37.1° | 30.0° |
| C | C12 | N4 | H27 | 118.0° | 120.0° |
| C12 | C | N | C1 | 178.2° | 180.0° |
| C | C12 | N4 | C17 | 140.6° | 155.1° |
| C | C12 | N4 | H19 | 39.4° | 25.0° |
| C12 | C | N | H20 | 1.8° | 0.0° |
| C | C12 | C13 | H28 | 55.0° | 65.0° |
| C | C12 | C13 | H29 | 173.7° | 55.0° |
| N | C | C12 | N4 | 129.9° | 180.0° |
| C | N | C1 | H20 | 180.0° | 180.0° |
| C | N | C1 | C2 | 122.6° | 85.0° |
| C | N | C1 | H10 | 3.8° | 35.0° |
| N | C | C12 | H27 | 11.4° | 59.9° |
| C12 | N4 | C17 | H19 | 180.0° | 179.9° |
| C12 | N4 | C17 | O5 | 4.1° | 0.1° |
| C12 | N4 | C17 | C18 | 176.7° | 180.0° |
| N4 | C12 | C13 | H28 | 69.5° | 55.0° |
| N4 | C12 | C13 | H29 | 49.2° | 175.0° |
| C28 | C29 | C19 | C20 | 0.9° | 0.6° |
| C28 | C29 | C19 | H41 | 180.0° | 179.4° |
| C28 | C29 | C19 | C18 | 177.4° | 179.6° |
| C29 | C28 | C27 | H39 | 179.6° | 179.7° |
| N | C1 | C2 | H10 | 119.3° | 120.0° |
| N | C1 | C2 | C3 | 75.2° | 65.0° |
| N | C1 | C2 | H17 | 45.4° | 55.0° |
| N | C1 | C2 | H18 | 164.2° | 175.0° |
| C1 | C2 | C3 | H17 | 120.5° | 120.1° |
| C1 | C2 | C3 | H18 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 168.6° | 180.0° |
| C1 | C2 | C3 | H15 | 70.8° | 60.0° |
| C1 | C2 | C3 | H16 | 48.0° | 60.0° |
| C1 | C2 | H17 | H18 | 118.3° | 120.0° |
| C2 | C1 | N | H20 | 57.4° | 95.0° |
| C20 | C19 | C29 | C18 | 178.3° | 179.8° |
| C20 | C19 | C18 | C17 | 20.5° | 90.0° |
| C20 | C19 | C18 | H35 | 141.1° | 30.1° |
| C20 | C19 | C18 | H36 | 100.1° | 150.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C20 | C19 | C29 | H41 | 179.1° | 180.0° |
| N4 | C17 | C18 | C19 | 106.2° | 180.0° |
| N4 | C17 | O5 | C18 | 179.2° | 180.0° |
| C17 | N4 | C12 | H27 | 22.6° | 35.0° |
| N4 | C17 | C18 | H35 | 14.4° | 59.9° |
| N4 | C17 | C18 | H36 | 133.2° | 60.0° |
| C29 | C19 | C18 | C17 | 157.8° | 90.2° |
| C29 | C19 | C18 | H35 | 37.2° | 149.7° |
| C29 | C19 | C18 | H36 | 81.6° | 29.8° |
| C29 | C19 | C20 | H37 | 179.2° | 179.8° |
| C19 | C29 | C28 | H40 | 179.7° | 179.8° |
| C19 | C18 | C17 | O5 | 74.6° | 0.0° |
| C19 | C18 | C17 | H35 | 120.6° | 120.0° |
| C19 | C18 | C17 | H36 | 120.6° | 120.0° |
| C19 | C18 | H35 | H36 | 118.2° | 120.0° |
| C18 | C19 | C20 | H37 | 2.5° | 0.0° |
| C18 | C19 | C29 | H41 | 2.6° | 0.2° |
| O5 | C17 | N4 | H19 | 175.9° | 179.9° |
| O5 | C17 | C18 | H35 | 164.8° | 120.0° |
| O5 | C17 | C18 | H36 | 46.0° | 120.0° |
| C18 | C17 | N4 | H19 | 3.3° | 0.1° |
| C17 | C18 | H35 | H36 | 118.2° | 120.0° |
| C2 | C3 | C4 | H15 | 120.6° | 120.0° |
| C2 | C3 | C4 | H16 | 120.7° | 120.0° |
| C2 | C3 | C4 | C5 | 165.3° | 180.0° |
| C3 | C2 | C1 | H10 | 44.1° | 55.0° |
| C2 | C3 | C4 | H13 | 74.2° | 60.0° |
| C2 | C3 | C4 | H14 | 44.9° | 59.9° |
| C2 | C3 | H15 | H16 | 118.1° | 120.0° |
| C3 | C2 | H17 | H18 | 118.3° | 120.0° |
| C3 | C4 | C5 | H13 | 120.4° | 120.0° |
| C3 | C4 | C5 | H14 | 120.4° | 120.1° |
| C3 | C4 | C5 | N1 | 172.4° | 180.0° |
| C3 | C4 | C5 | H11 | 67.0° | 60.0° |
| C3 | C4 | C5 | H12 | 51.8° | 59.9° |
| C3 | C4 | H13 | H14 | 118.6° | 120.0° |
| C4 | C3 | H15 | H16 | 118.0° | 120.1° |
| C4 | C3 | C2 | H17 | 48.1° | 59.9° |
| C4 | C3 | C2 | H18 | 70.8° | 60.0° |
| C4 | C5 | N1 | H11 | 120.6° | 119.9° |
| C4 | C5 | N1 | H12 | 120.6° | 120.0° |
| C4 | C5 | N1 | H1 | 180.0° | 56.0° |
| C4 | C5 | N1 | H2 | 60.0° | 180.0° |
| C4 | C5 | H11 | H12 | 118.1° | 120.0° |
| C5 | C4 | H13 | H14 | 118.7° | 120.0° |
| C5 | C4 | C3 | H15 | 44.7° | 60.1° |
| C5 | C4 | C3 | H16 | 74.0° | 60.0° |
| C5 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C5 | H11 | H12 | 118.1° | 120.0° |
| N1 | C5 | C4 | H13 | 52.0° | 60.0° |
| N1 | C5 | C4 | H14 | 67.2° | 59.9° |
| H1 | N1 | C5 | H11 | 59.4° | 176.0° |
| H1 | N1 | C5 | H12 | 59.3° | 64.0° |
| H2 | N1 | C5 | H11 | 179.4° | 60.1° |
| H2 | N1 | C5 | H12 | 60.7° | 60.0° |
| H4 | C7 | C8 | H5 | 47.6° | 175.4° |
| H4 | C7 | C8 | H6 | 165.7° | 64.6° |
| H4 | C7 | N2 | H7 | 164.5° | 165.0° |
| H5 | C8 | C9 | H8 | 172.8° | 65.4° |
| H6 | C8 | C9 | H8 | 69.1° | 174.7° |
| H8 | C9 | C10 | H21 | 61.7° | 180.0° |
| H8 | C9 | C10 | H22 | 58.3° | 59.9° |
| H8 | C9 | C10 | H23 | 178.3° | 60.0° |
| H8 | C9 | C11 | H24 | 61.7° | 57.1° |
| H8 | C9 | C11 | H25 | 178.3° | 177.1° |
| H8 | C9 | C11 | H26 | 58.3° | 63.0° |
| H10 | C1 | C2 | H17 | 164.7° | 175.1° |
| H10 | C1 | C2 | H18 | 76.4° | 65.0° |
| H10 | C1 | N | H20 | 176.2° | 145.0° |
| H11 | C5 | C4 | H13 | 172.6° | 180.0° |
| H11 | C5 | C4 | H14 | 53.4° | 60.0° |
| H12 | C5 | C4 | H13 | 68.7° | 60.0° |
| H12 | C5 | C4 | H14 | 172.2° | 180.0° |
| H13 | C4 | C3 | H15 | 165.2° | 180.0° |
| H13 | C4 | C3 | H16 | 46.4° | 60.0° |
| H14 | C4 | C3 | H15 | 75.7° | 60.0° |
| H14 | C4 | C3 | H16 | 165.6° | 179.9° |
| H15 | C3 | C2 | H17 | 168.7° | 60.0° |
| H15 | C3 | C2 | H18 | 49.8° | 180.0° |
| H16 | C3 | C2 | H17 | 72.6° | 180.0° |
| H16 | C3 | C2 | H18 | 168.6° | 60.0° |
| H19 | N4 | C12 | H27 | 157.4° | 145.1° |
| H21 | C10 | H22 | H23 | 120.0° | 120.0° |
| H24 | C11 | H25 | H26 | 119.9° | 120.0° |
| H27 | C12 | C13 | H28 | 172.1° | 175.0° |
| H27 | C12 | C13 | H29 | 69.2° | 65.0° |
| H28 | C13 | C14 | H30 | 174.8° | 180.0° |
| H28 | C13 | C14 | H31 | 66.5° | 60.0° |
| H29 | C13 | C14 | H30 | 56.1° | 60.0° |
| H29 | C13 | C14 | H31 | 174.8° | 180.0° |
| H30 | C14 | C15 | H32 | 177.8° | 60.0° |
| H30 | C14 | C15 | C16 | 62.1° | 59.9° |
| H30 | C14 | C15 | H34 | 58.0° | 180.0° |
| H31 | C14 | C15 | H32 | 59.1° | 180.0° |
| H31 | C14 | C15 | C16 | 179.2° | 60.0° |
| H31 | C14 | C15 | H34 | 60.7° | 60.0° |
| H32 | C15 | C16 | H34 | 119.8° | 120.0° |
| H32 | C15 | C16 | N3 | 115.0° | 60.0° |
| H32 | C15 | C16 | H3 | 3.0° | 60.0° |
| H32 | C15 | C16 | H33 | 127.1° | 180.0° |
| C15 | C16 | N3 | H3 | 117.9° | 120.0° |
| C15 | C16 | N3 | H33 | 118.0° | 120.0° |
| C15 | C16 | H3 | H33 | 125.7° | 120.0° |
| C15 | C16 | N3 | H43 | 90.0° | 180.0° |
| C15 | C16 | N3 | H44 | 90.0° | 56.0° |
| H34 | C15 | C16 | N3 | 125.2° | 60.0° |
| H34 | C15 | C16 | H3 | 116.8° | 180.0° |
| H34 | C15 | C16 | H33 | 7.3° | 60.0° |
| H37 | C20 | C21 | C22 | 0.2° | 0.0° |
| C22 | C21 | C27 | H39 | 0.5° | 0.0° |
| C21 | C22 | C23 | H38 | 108.1° | 120.0° |
| C21 | C22 | C23 | H45 | 108.0° | 120.0° |
| C21 | C22 | C23 | C24 | 90.0° | 180.0° |
| C21 | C22 | H38 | H45 | 147.5° | 120.0° |
| C21 | C22 | C23 | H46 | 90.0° | 60.0° |
| C21 | C22 | C23 | H47 | 90.0° | 60.0° |
| H39 | C27 | C28 | H40 | 0.4° | 0.1° |
| H40 | C28 | C29 | H41 | 0.3° | 0.3° |
| N3 | C16 | H3 | H33 | 125.8° | 119.9° |
| C16 | N3 | H43 | H44 | 90.0° | 124.0° |
| H3 | C16 | N3 | H43 | 90.0° | 60.0° |
| H3 | C16 | N3 | H44 | 90.0° | 176.0° |
| H33 | C16 | N3 | H43 | 90.0° | 60.0° |
| H33 | C16 | N3 | H44 | 90.0° | 64.0° |
| C22 | C23 | C24 | H46 | 90.0° | 120.0° |
| C22 | C23 | C24 | H47 | 90.0° | 120.0° |
| C22 | C23 | C24 | O4 | 90.0° | 0.0° |
| C22 | C23 | C24 | C25 | 90.0° | 180.0° |
| C23 | C22 | H38 | H45 | 147.5° | 120.0° |
| C22 | C23 | H46 | H47 | 90.0° | 120.0° |
| C23 | C24 | O4 | C25 | 90.0° | 180.0° |
| C24 | C23 | C22 | H38 | 90.0° | 60.0° |
| C24 | C23 | C22 | H45 | 90.0° | 60.0° |
| C24 | C23 | H46 | H47 | 90.0° | 120.0° |
| C23 | C24 | C25 | H48 | 90.0° | 45.0° |
| C23 | C24 | C25 | N5 | 90.0° | 165.0° |
| C23 | C24 | C25 | C30 | 90.0° | 75.0° |
| O4 | C24 | C23 | H46 | 90.0° | 120.0° |
| O4 | C24 | C23 | H47 | 90.0° | 120.0° |
| O4 | C24 | C25 | H48 | 90.0° | 135.0° |
| O4 | C24 | C25 | N5 | 90.0° | 15.0° |
| O4 | C24 | C25 | C30 | 90.0° | 105.0° |
| C25 | C24 | C23 | H46 | 90.0° | 60.0° |
| C25 | C24 | C23 | H47 | 90.0° | 60.0° |
| C24 | C25 | H48 | N5 | 90.0° | 120.0° |
| C24 | C25 | H48 | C30 | 90.0° | 120.0° |
| C24 | C25 | N5 | C30 | 90.0° | 119.9° |
| C24 | C25 | N5 | C31 | 90.0° | 155.0° |
| C24 | C25 | N5 | H49 | 90.0° | 25.0° |
| C24 | C25 | C30 | H50 | 90.0° | 60.0° |
| C24 | C25 | C30 | H51 | 90.0° | 180.0° |
| C24 | C25 | C30 | H52 | 90.0° | 60.0° |
| H38 | C22 | C23 | H46 | 90.0° | 180.0° |
| H38 | C22 | C23 | H47 | 90.0° | 60.0° |
| H45 | C22 | C23 | H46 | 90.0° | 60.0° |
| H45 | C22 | C23 | H47 | 90.0° | 180.0° |
| H48 | C25 | N5 | C30 | 90.0° | 120.1° |
| H48 | C25 | N5 | C31 | 90.0° | 35.1° |
| H48 | C25 | N5 | H49 | 90.0° | 145.0° |
| H48 | C25 | C30 | H50 | 90.0° | 60.0° |
| H48 | C25 | C30 | H51 | 90.0° | 60.0° |
| H48 | C25 | C30 | H52 | 90.0° | 180.0° |
| C25 | N5 | C31 | H49 | 90.0° | 179.9° |
| C25 | N5 | C31 | N6 | 90.0° | 180.0° |
| C25 | N5 | C31 | N7 | 90.0° | 0.0° |
| N5 | C25 | C30 | H50 | 90.0° | 180.0° |
| N5 | C25 | C30 | H51 | 90.0° | 60.0° |
| N5 | C25 | C30 | H52 | 90.0° | 59.9° |
| C30 | C25 | N5 | C31 | 90.0° | 85.0° |
| C30 | C25 | N5 | H49 | 90.0° | 94.9° |
| C25 | C30 | H50 | H51 | 90.0° | 119.9° |
| C25 | C30 | H50 | H52 | 90.0° | 120.0° |
| C25 | C30 | H51 | H52 | 90.0° | 120.0° |
| N5 | C31 | N6 | N7 | 90.0° | 180.0° |
| N5 | C31 | N6 | H53 | 90.0° | 180.0° |
| N5 | C31 | N7 | H54 | 90.0° | 0.0° |
| N5 | C31 | N7 | H55 | 90.0° | 180.0° |
| N6 | C31 | N5 | H49 | 90.0° | 0.1° |
| N6 | C31 | N7 | H54 | 90.0° | 180.0° |
| N6 | C31 | N7 | H55 | 90.0° | 0.0° |
| N7 | C31 | N5 | H49 | 90.0° | 179.9° |
| N7 | C31 | N6 | H53 | 90.0° | 0.0° |
| C31 | N7 | H54 | H55 | 90.0° | 180.0° |
| H50 | C30 | H51 | H52 | 90.0° | 120.1° |
