KNR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| N5 | C18 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C29 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| N6 | C19 | sing | 1.37Å | 1.33Å | |
| N6 | C14 | sing | 1.48Å | 1.45Å | |
| C24 | N7 | sing | 1.48Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| O1 | C25 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| N4 | C8 | sing | 1.48Å | 1.46Å | |
| N4 | C13 | sing | 1.36Å | 1.34Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| N7 | C25 | sing | 1.36Å | 1.33Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.51Å | 1.52Å | |
| O4 | C7 | doub | 1.21Å | 1.23Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C7 | N3 | sing | 1.36Å | 1.33Å | |
| C26 | N8 | sing | 1.48Å | 1.45Å | |
| N1 | C2 | doub | 1.30Å | 1.38Å | |
| C | N8 | sing | 1.37Å | 1.33Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| N3 | C6 | sing | 1.48Å | 1.46Å | |
| C1 | N | sing | 1.46Å | 1.45Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.37Å | 1.39Å | |
| C2 | N2 | sing | 1.37Å | 1.29Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| 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 | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.08Å | 1.08Å | |
| C28 | H43 | sing | 1.08Å | 1.08Å | |
| C29 | H44 | sing | 1.08Å | 1.08Å | |
| N5 | H45 | sing | 1.01Å | 1.00Å | |
| N5 | H46 | sing | 1.01Å | 1.00Å | |
| N6 | H48 | sing | 0.97Å | 1.00Å | |
| N7 | H49 | sing | 0.97Å | 1.00Å | |
| N8 | H50 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 113.4° | 109.5° |
| C12 | C11 | H21 | 108.5° | 109.4° |
| C12 | C11 | H22 | 108.5° | 109.4° |
| C11 | C12 | H23 | 109.5° | 109.5° |
| C11 | C12 | H24 | 109.5° | 109.5° |
| C11 | C12 | H25 | 109.5° | 109.5° |
| N5 | C18 | C17 | 111.2° | 109.4° |
| N5 | C18 | H33 | 109.0° | 109.5° |
| N5 | C18 | H34 | 109.0° | 109.5° |
| C18 | N5 | H45 | 109.5° | 111.0° |
| C18 | N5 | H46 | 109.5° | 111.0° |
| C11 | C10 | C9 | 112.0° | 109.4° |
| C11 | C10 | H19 | 108.9° | 109.5° |
| C11 | C10 | H20 | 108.8° | 109.5° |
| C10 | C11 | H21 | 108.5° | 109.5° |
| C10 | C11 | H22 | 108.5° | 109.5° |
| C18 | C17 | C16 | 113.0° | 109.4° |
| C18 | C17 | H31 | 108.6° | 109.5° |
| C18 | C17 | H32 | 108.6° | 109.5° |
| C17 | C18 | H33 | 109.1° | 109.5° |
| C17 | C18 | H34 | 109.1° | 109.5° |
| C10 | C9 | C8 | 113.4° | 109.5° |
| C10 | C9 | H5 | 108.5° | 109.5° |
| C10 | C9 | H6 | 108.5° | 109.5° |
| C9 | C10 | H19 | 108.8° | 109.5° |
| C9 | C10 | H20 | 108.9° | 109.4° |
| C21 | C20 | C19 | 114.6° | 109.3° |
| C20 | C21 | C29 | 121.3° | 120.1° |
| C20 | C21 | C22 | 120.1° | 119.9° |
| C21 | C20 | H35 | 108.2° | 109.5° |
| C21 | C20 | H36 | 108.2° | 109.5° |
| C20 | C19 | N6 | 114.2° | 119.0° |
| C20 | C19 | O2 | 122.7° | 120.5° |
| C19 | C20 | H35 | 108.2° | 109.5° |
| C19 | C20 | H36 | 108.2° | 109.5° |
| C21 | C29 | C28 | 120.8° | 120.0° |
| C29 | C21 | C22 | 118.6° | 120.0° |
| C21 | C29 | H44 | 119.6° | 120.0° |
| C29 | C28 | C27 | 119.6° | 120.0° |
| C29 | C28 | H43 | 120.2° | 120.0° |
| C28 | C29 | H44 | 119.6° | 120.0° |
| C21 | C22 | C23 | 121.8° | 120.0° |
| C21 | C22 | H37 | 119.1° | 119.9° |
| C28 | C27 | C23 | 121.2° | 120.0° |
| C28 | C27 | H42 | 119.4° | 120.0° |
| C27 | C28 | H43 | 120.2° | 120.0° |
| C17 | C16 | C15 | 114.9° | 109.5° |
| C17 | C16 | H29 | 108.1° | 109.5° |
| C17 | C16 | H30 | 108.1° | 109.4° |
| C16 | C17 | H31 | 108.6° | 109.5° |
| C16 | C17 | H32 | 108.6° | 109.4° |
| C22 | C23 | C27 | 118.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 119.9° |
| C23 | C22 | H37 | 119.1° | 120.0° |
| C27 | C23 | C24 | 122.0° | 120.1° |
| C23 | C27 | H42 | 119.4° | 120.1° |
| C23 | C24 | N7 | 110.0° | 109.0° |
| C23 | C24 | H38 | 109.4° | 109.6° |
| C23 | C24 | H39 | 109.3° | 109.5° |
| C16 | C15 | C14 | 111.7° | 109.5° |
| C16 | C15 | H27 | 108.9° | 109.5° |
| C16 | C15 | H28 | 108.9° | 109.5° |
| C15 | C16 | H29 | 108.1° | 109.4° |
| C15 | C16 | H30 | 108.1° | 109.5° |
| C9 | C8 | N4 | 110.1° | 109.4° |
| C9 | C8 | C7 | 110.4° | 109.5° |
| C9 | C8 | H2 | 108.6° | 109.5° |
| C8 | C9 | H5 | 108.5° | 109.5° |
| C8 | C9 | H6 | 108.5° | 109.4° |
| C19 | N6 | C14 | 123.6° | 115.2° |
| N6 | C19 | O2 | 123.1° | 120.5° |
| C19 | N6 | H48 | 118.2° | 122.4° |
| N6 | C14 | C15 | 109.7° | 109.7° |
| N6 | C14 | C13 | 113.2° | 108.9° |
| N6 | C14 | H26 | 108.4° | 109.5° |
| C14 | N6 | H48 | 118.2° | 122.4° |
| C24 | N7 | C25 | 123.8° | 116.5° |
| N7 | C24 | H38 | 109.3° | 109.5° |
| N7 | C24 | H39 | 109.4° | 109.6° |
| C24 | N7 | H49 | 118.1° | 121.7° |
| C15 | C14 | C13 | 110.3° | 109.6° |
| C15 | C14 | H26 | 107.5° | 109.6° |
| C14 | C15 | H27 | 108.9° | 109.5° |
| C14 | C15 | H28 | 108.9° | 109.5° |
| O1 | C25 | N7 | 123.3° | 120.5° |
| O1 | C25 | C26 | 120.9° | 120.5° |
| C14 | C13 | N4 | 116.5° | 119.0° |
| C14 | C13 | O3 | 119.9° | 120.5° |
| C13 | C14 | H26 | 107.4° | 109.6° |
| C8 | N4 | C13 | 124.1° | 116.6° |
| N4 | C8 | C7 | 109.5° | 109.5° |
| N4 | C8 | H2 | 109.6° | 109.4° |
| C8 | N4 | H17 | 117.9° | 121.7° |
| N4 | C13 | O3 | 123.6° | 120.5° |
| C13 | N4 | H17 | 117.9° | 121.8° |
| C8 | C7 | O4 | 120.6° | 120.5° |
| C8 | C7 | N3 | 116.2° | 118.9° |
| C7 | C8 | H2 | 108.6° | 109.5° |
| N7 | C25 | C26 | 115.8° | 119.1° |
| C25 | N7 | H49 | 118.1° | 121.7° |
| C25 | C26 | N8 | 114.2° | 109.1° |
| C25 | C26 | H40 | 108.3° | 109.6° |
| C25 | C26 | H41 | 108.3° | 109.5° |
| O4 | C7 | N3 | 123.1° | 120.6° |
| O | C | N8 | 121.7° | 120.5° |
| O | C | C1 | 120.9° | 120.5° |
| C7 | N3 | C6 | 122.8° | 116.8° |
| C7 | N3 | H12 | 118.6° | 121.6° |
| C26 | N8 | C | 119.5° | 115.2° |
| N8 | C26 | H40 | 108.3° | 109.5° |
| N8 | C26 | H41 | 108.3° | 109.5° |
| C26 | N8 | H50 | 120.3° | 122.4° |
| N1 | C2 | N | 116.2° | 119.9° |
| N1 | C2 | N2 | 124.5° | 120.0° |
| C2 | N1 | H1 | 112.0° | 119.9° |
| N8 | C | C1 | 117.4° | 118.9° |
| C | N8 | H50 | 120.2° | 122.4° |
| C | C1 | N | 113.5° | 109.5° |
| C | C1 | C3 | 109.8° | 109.3° |
| C | C1 | H7 | 108.1° | 109.5° |
| N3 | C6 | C5 | 111.6° | 109.4° |
| N3 | C6 | H10 | 108.9° | 109.5° |
| N3 | C6 | H11 | 108.9° | 109.5° |
| C6 | N3 | H12 | 118.6° | 121.6° |
| N | C1 | C3 | 108.1° | 109.5° |
| C1 | N | C2 | 126.3° | 120.0° |
| N | C1 | H7 | 109.1° | 109.5° |
| C1 | N | H18 | 116.8° | 120.0° |
| C1 | C3 | C4 | 115.5° | 109.5° |
| C3 | C1 | H7 | 108.1° | 109.5° |
| C1 | C3 | H15 | 107.9° | 109.4° |
| C1 | C3 | H16 | 107.9° | 109.4° |
| C3 | C4 | C5 | 112.0° | 109.6° |
| C3 | C4 | H13 | 108.8° | 109.4° |
| C3 | C4 | H14 | 108.9° | 109.4° |
| C4 | C3 | H15 | 107.9° | 109.5° |
| C4 | C3 | H16 | 108.0° | 109.5° |
| C4 | C5 | C6 | 114.1° | 109.4° |
| C4 | C5 | H8 | 108.3° | 109.5° |
| C4 | C5 | H9 | 108.3° | 109.6° |
| C5 | C4 | H13 | 108.9° | 109.4° |
| C5 | C4 | H14 | 108.8° | 109.5° |
| N | C2 | N2 | 119.3° | 120.1° |
| C2 | N | H18 | 116.9° | 120.0° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| C2 | N2 | H4 | 120.0° | 120.0° |
| C6 | C5 | H8 | 108.3° | 109.4° |
| C6 | C5 | H9 | 108.3° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.6° |
| C5 | C6 | H11 | 108.9° | 109.5° |
| H3 | N2 | H4 | 120.0° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.4° | 109.5° |
| H23 | C12 | H24 | 109.5° | 109.4° |
| H23 | C12 | H25 | 109.5° | 109.4° |
| H24 | C12 | H25 | 109.4° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.5° |
| H29 | C16 | H30 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.4° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| H38 | C24 | H39 | 109.4° | 109.6° |
| H40 | C26 | H41 | 109.5° | 109.6° |
| H45 | N5 | H46 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H21 | 120.6° | 120.0° |
| C12 | C11 | C10 | H22 | 120.6° | 120.0° |
| C12 | C11 | C10 | C9 | 178.7° | 180.0° |
| C12 | C11 | C10 | H19 | 58.4° | 60.0° |
| C12 | C11 | C10 | H20 | 60.9° | 60.0° |
| C12 | C11 | H21 | H22 | 118.2° | 119.9° |
| C11 | C12 | H23 | H24 | 120.0° | 120.0° |
| C11 | C12 | H23 | H25 | 120.0° | 120.0° |
| C11 | C12 | H24 | H25 | 120.0° | 120.0° |
| N5 | C18 | C17 | H33 | 120.3° | 120.0° |
| N5 | C18 | C17 | H34 | 120.2° | 120.0° |
| N5 | C18 | C17 | C16 | 172.3° | 180.0° |
| N5 | C18 | C17 | H31 | 51.7° | 60.0° |
| N5 | C18 | C17 | H32 | 67.2° | 60.0° |
| N5 | C18 | H33 | H34 | 119.2° | 120.0° |
| C18 | N5 | H45 | H46 | 120.0° | 124.0° |
| C11 | C10 | C9 | H19 | 120.4° | 120.0° |
| C11 | C10 | C9 | H20 | 120.4° | 120.0° |
| C11 | C10 | C9 | C8 | 175.5° | 180.0° |
| C11 | C10 | C9 | H5 | 63.9° | 60.0° |
| C11 | C10 | C9 | H6 | 55.0° | 60.0° |
| C11 | C10 | H19 | H20 | 118.8° | 120.1° |
| C10 | C11 | H21 | H22 | 118.2° | 120.1° |
| C10 | C11 | C12 | H23 | 180.0° | 180.0° |
| C10 | C11 | C12 | H24 | 60.0° | 60.0° |
| C10 | C11 | C12 | H25 | 60.0° | 60.0° |
| C18 | C17 | C16 | H31 | 120.5° | 120.1° |
| C18 | C17 | C16 | H32 | 120.5° | 120.0° |
| C18 | C17 | C16 | C15 | 63.3° | 180.0° |
| C18 | C17 | C16 | H29 | 57.5° | 60.0° |
| C18 | C17 | C16 | H30 | 175.9° | 60.0° |
| C18 | C17 | H31 | H32 | 118.4° | 120.0° |
| C17 | C18 | H33 | H34 | 119.2° | 120.0° |
| C17 | C18 | N5 | H45 | 180.0° | 179.9° |
| C17 | C18 | N5 | H46 | 60.0° | 56.0° |
| C10 | C9 | C8 | H5 | 120.6° | 120.0° |
| C10 | C9 | C8 | H6 | 120.6° | 120.0° |
| C10 | C9 | C8 | N4 | 68.2° | 65.0° |
| C10 | C9 | C8 | C7 | 170.8° | 175.0° |
| C10 | C9 | C8 | H2 | 51.9° | 54.9° |
| C10 | C9 | H5 | H6 | 118.2° | 120.0° |
| C9 | C10 | H19 | H20 | 118.9° | 119.9° |
| C9 | C10 | C11 | H21 | 60.7° | 60.0° |
| C9 | C10 | C11 | H22 | 58.1° | 60.0° |
| C21 | C20 | C19 | H35 | 120.8° | 120.0° |
| C21 | C20 | C19 | H36 | 120.7° | 119.9° |
| C20 | C21 | C29 | C22 | 179.9° | 180.0° |
| C20 | C21 | C29 | C28 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 179.4° | 179.9° |
| C21 | C20 | C19 | N6 | 164.6° | 148.9° |
| C21 | C20 | C19 | O2 | 16.4° | 31.2° |
| C21 | C20 | H35 | H36 | 117.7° | 120.0° |
| C20 | C21 | C22 | H37 | 0.6° | 0.0° |
| C20 | C21 | C29 | H44 | 0.0° | 0.1° |
| C19 | C20 | C21 | C29 | 79.9° | 83.3° |
| C19 | C20 | C21 | C22 | 100.2° | 96.6° |
| C20 | C19 | N6 | O2 | 179.0° | 180.0° |
| C20 | C19 | N6 | C14 | 172.2° | 179.6° |
| C19 | C20 | H35 | H36 | 117.7° | 120.1° |
| C20 | C19 | N6 | H48 | 7.9° | 0.5° |
| C21 | C29 | C28 | H44 | 180.0° | 180.0° |
| C21 | C29 | C28 | C27 | 0.4° | 0.1° |
| C29 | C21 | C22 | C23 | 0.5° | 0.0° |
| C29 | C21 | C20 | H35 | 40.9° | 36.6° |
| C29 | C21 | C20 | H36 | 159.4° | 156.7° |
| C29 | C21 | C22 | H37 | 179.5° | 180.0° |
| C21 | C29 | C28 | H43 | 179.6° | 180.0° |
| C28 | C29 | C21 | C22 | 0.1° | 0.1° |
| C29 | C28 | C27 | H43 | 180.0° | 179.9° |
| C29 | C28 | C27 | C23 | 0.3° | 0.1° |
| C29 | C28 | C27 | H42 | 179.7° | 179.9° |
| C21 | C22 | C23 | H37 | 180.0° | 180.0° |
| C21 | C22 | C23 | C27 | 0.6° | 0.0° |
| C21 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | C21 | C20 | H35 | 139.0° | 143.4° |
| C22 | C21 | C20 | H36 | 20.5° | 23.3° |
| C22 | C21 | C29 | H44 | 179.9° | 179.9° |
| C28 | C27 | C23 | C22 | 0.2° | 0.1° |
| C28 | C27 | C23 | H42 | 180.0° | 179.9° |
| C28 | C27 | C23 | C24 | 179.5° | 180.0° |
| C27 | C28 | C29 | H44 | 179.6° | 179.9° |
| C17 | C16 | C15 | H29 | 120.8° | 120.0° |
| C17 | C16 | C15 | H30 | 120.8° | 120.0° |
| C17 | C16 | C15 | C14 | 168.6° | 174.9° |
| C17 | C16 | C15 | H27 | 48.3° | 65.1° |
| C17 | C16 | C15 | H28 | 71.0° | 54.9° |
| C17 | C16 | H29 | H30 | 117.5° | 120.0° |
| C16 | C17 | H31 | H32 | 118.4° | 120.0° |
| C16 | C17 | C18 | H33 | 67.5° | 60.0° |
| C16 | C17 | C18 | H34 | 52.0° | 60.1° |
| C22 | C23 | C27 | C24 | 179.3° | 179.9° |
| C22 | C23 | C24 | N7 | 55.7° | 82.1° |
| C22 | C23 | C24 | H38 | 64.4° | 158.1° |
| C22 | C23 | C24 | H39 | 175.8° | 37.8° |
| C22 | C23 | C27 | H42 | 179.8° | 180.0° |
| C27 | C23 | C24 | N7 | 123.6° | 98.0° |
| C27 | C23 | C22 | H37 | 179.4° | 180.0° |
| C27 | C23 | C24 | H38 | 116.4° | 21.8° |
| C27 | C23 | C24 | H39 | 3.4° | 142.1° |
| C23 | C27 | C28 | H43 | 179.7° | 180.0° |
| C23 | C24 | N7 | H38 | 120.1° | 119.8° |
| C23 | C24 | N7 | H39 | 120.1° | 119.8° |
| C23 | C24 | N7 | C25 | 120.4° | 151.6° |
| C24 | C23 | C22 | H37 | 0.1° | 0.0° |
| C23 | C24 | H38 | H39 | 119.8° | 120.2° |
| C24 | C23 | C27 | H42 | 0.5° | 0.1° |
| C23 | C24 | N7 | H49 | 59.6° | 28.4° |
| C16 | C15 | C14 | N6 | 63.6° | 52.1° |
| C16 | C15 | C14 | H27 | 120.3° | 120.0° |
| C16 | C15 | C14 | H28 | 120.3° | 120.0° |
| C16 | C15 | C14 | C13 | 171.0° | 67.4° |
| C16 | C15 | C14 | H26 | 54.1° | 172.4° |
| C16 | C15 | H27 | H28 | 118.9° | 120.0° |
| C15 | C16 | H29 | H30 | 117.5° | 120.0° |
| C15 | C16 | C17 | H31 | 176.2° | 60.0° |
| C15 | C16 | C17 | H32 | 57.3° | 60.0° |
| C9 | C8 | N4 | C7 | 121.5° | 120.0° |
| C9 | C8 | N4 | H2 | 119.4° | 120.0° |
| C9 | C8 | N4 | C13 | 127.1° | 131.1° |
| C9 | C8 | C7 | H2 | 118.9° | 120.1° |
| C9 | C8 | C7 | O4 | 40.6° | 174.7° |
| C9 | C8 | C7 | N3 | 141.5° | 5.6° |
| C8 | C9 | H5 | H6 | 118.2° | 120.0° |
| C9 | C8 | N4 | H17 | 53.0° | 48.9° |
| C8 | C9 | C10 | H19 | 55.2° | 59.9° |
| C8 | C9 | C10 | H20 | 64.1° | 60.0° |
| C19 | N6 | C14 | H48 | 180.0° | 180.0° |
| C19 | N6 | C14 | C15 | 126.2° | 28.2° |
| C19 | N6 | C14 | C13 | 110.0° | 148.1° |
| C19 | N6 | C14 | H26 | 9.1° | 92.1° |
| N6 | C19 | C20 | H35 | 43.8° | 91.2° |
| N6 | C19 | C20 | H36 | 74.6° | 29.0° |
| N6 | C14 | C15 | C13 | 125.4° | 119.5° |
| N6 | C14 | C15 | H26 | 117.7° | 120.3° |
| C14 | N6 | C19 | O2 | 8.8° | 0.5° |
| N6 | C14 | C13 | H26 | 119.7° | 119.8° |
| N6 | C14 | C13 | N4 | 1.0° | 144.1° |
| N6 | C14 | C13 | O3 | 179.3° | 35.9° |
| N6 | C14 | C15 | H27 | 176.1° | 172.1° |
| N6 | C14 | C15 | H28 | 56.7° | 67.9° |
| C24 | N7 | C25 | O1 | 7.5° | 2.3° |
| C24 | N7 | C25 | H49 | 180.0° | 180.0° |
| C24 | N7 | C25 | C26 | 174.4° | 177.7° |
| N7 | C24 | H38 | H39 | 119.8° | 120.3° |
| C15 | C14 | C13 | H26 | 116.9° | 120.2° |
| C15 | C14 | C13 | N4 | 122.4° | 24.1° |
| C15 | C14 | C13 | O3 | 57.3° | 155.9° |
| C14 | C15 | H27 | H28 | 119.0° | 120.0° |
| C14 | C15 | C16 | H29 | 70.6° | 54.8° |
| C14 | C15 | C16 | H30 | 47.8° | 65.1° |
| C15 | C14 | N6 | H48 | 53.8° | 151.8° |
| O2 | C19 | C20 | H35 | 137.1° | 88.8° |
| O2 | C19 | C20 | H36 | 104.4° | 151.1° |
| O2 | C19 | N6 | H48 | 171.2° | 179.5° |
| O1 | C25 | N7 | C26 | 178.1° | 180.0° |
| O1 | C25 | C26 | N8 | 152.8° | 46.8° |
| O1 | C25 | C26 | H40 | 32.1° | 166.7° |
| O1 | C25 | C26 | H41 | 86.5° | 73.1° |
| O1 | C25 | N7 | H49 | 172.5° | 177.7° |
| C14 | C13 | N4 | C8 | 171.7° | 177.6° |
| C14 | C13 | N4 | O3 | 179.7° | 180.0° |
| C14 | C13 | N4 | H17 | 8.3° | 2.5° |
| C13 | C14 | C15 | H27 | 50.7° | 52.6° |
| C13 | C14 | C15 | H28 | 68.7° | 172.6° |
| C13 | C14 | N6 | H48 | 69.9° | 31.9° |
| C8 | N4 | C13 | H17 | 180.0° | 179.9° |
| N4 | C8 | C7 | H2 | 119.7° | 120.0° |
| C8 | N4 | C13 | O3 | 8.0° | 2.4° |
| N4 | C8 | C7 | O4 | 80.8° | 65.4° |
| N4 | C8 | C7 | N3 | 97.1° | 114.3° |
| N4 | C8 | C9 | H5 | 171.2° | 55.0° |
| N4 | C8 | C9 | H6 | 52.4° | 175.0° |
| C13 | N4 | C8 | C7 | 111.4° | 108.9° |
| C13 | N4 | C8 | H2 | 7.6° | 11.1° |
| N4 | C13 | C14 | H26 | 120.7° | 96.1° |
| C8 | C7 | O4 | N3 | 177.8° | 179.7° |
| C8 | C7 | N3 | C6 | 173.4° | 175.4° |
| C7 | C8 | C9 | H5 | 50.2° | 65.0° |
| C7 | C8 | C9 | H6 | 68.6° | 55.1° |
| C8 | C7 | N3 | H12 | 6.7° | 4.5° |
| C7 | C8 | N4 | H17 | 68.6° | 71.1° |
| N7 | C25 | C26 | N8 | 29.0° | 133.2° |
| C25 | N7 | C24 | H38 | 0.3° | 88.6° |
| C25 | N7 | C24 | H39 | 119.5° | 31.7° |
| N7 | C25 | C26 | H40 | 149.7° | 13.3° |
| N7 | C25 | C26 | H41 | 91.7° | 106.9° |
| O3 | C13 | N4 | H17 | 171.9° | 177.5° |
| O3 | C13 | C14 | H26 | 59.6° | 83.9° |
| C25 | C26 | N8 | H40 | 120.7° | 119.9° |
| C25 | C26 | N8 | H41 | 120.7° | 119.9° |
| C25 | C26 | N8 | C | 68.0° | 158.6° |
| C25 | C26 | H40 | H41 | 117.8° | 120.2° |
| C26 | C25 | N7 | H49 | 5.6° | 2.3° |
| C25 | C26 | N8 | H50 | 111.9° | 21.3° |
| O4 | C7 | N3 | C6 | 4.5° | 4.8° |
| O4 | C7 | C8 | H2 | 159.6° | 54.6° |
| O4 | C7 | N3 | H12 | 175.5° | 175.2° |
| O | C | N8 | C26 | 2.4° | 0.3° |
| O | C | N8 | C1 | 179.3° | 179.9° |
| O | C | C1 | N | 149.7° | 92.2° |
| O | C | C1 | C3 | 89.3° | 27.8° |
| O | C | C1 | H7 | 28.5° | 147.7° |
| O | C | N8 | H50 | 177.5° | 179.8° |
| C7 | N3 | C6 | H12 | 180.0° | 180.0° |
| C7 | N3 | C6 | C5 | 95.8° | 50.1° |
| N3 | C7 | C8 | H2 | 22.5° | 125.7° |
| C7 | N3 | C6 | H10 | 143.9° | 170.1° |
| C7 | N3 | C6 | H11 | 24.5° | 69.9° |
| C26 | N8 | C | H50 | 180.0° | 179.9° |
| C26 | N8 | C | C1 | 176.8° | 179.8° |
| N8 | C26 | H40 | H41 | 117.8° | 120.1° |
| N1 | C2 | N | C1 | 7.6° | 180.0° |
| N1 | C2 | N | N2 | 179.9° | 179.9° |
| N1 | C2 | N2 | H3 | 179.9° | 0.1° |
| N1 | C2 | N2 | H4 | 0.2° | 180.0° |
| N1 | C2 | N | H18 | 172.4° | 0.1° |
| N8 | C | C1 | N | 31.0° | 87.7° |
| N8 | C | C1 | C3 | 90.0° | 152.3° |
| N8 | C | C1 | H7 | 152.2° | 32.4° |
| C | N8 | C26 | H40 | 52.7° | 38.7° |
| C | N8 | C26 | H41 | 171.3° | 81.5° |
| C | C1 | N | C3 | 122.0° | 119.9° |
| C | C1 | N | H7 | 120.6° | 120.1° |
| C | C1 | C3 | H7 | 117.7° | 119.9° |
| C | C1 | C3 | C4 | 60.4° | 118.9° |
| C | C1 | N | C2 | 73.7° | 85.2° |
| C | C1 | C3 | H15 | 60.5° | 1.1° |
| C | C1 | C3 | H16 | 178.7° | 121.1° |
| C | C1 | N | H18 | 106.3° | 94.9° |
| C1 | C | N8 | H50 | 3.2° | 0.1° |
| N3 | C6 | C5 | C4 | 57.0° | 151.9° |
| N3 | C6 | C5 | H10 | 120.3° | 120.0° |
| N3 | C6 | C5 | H11 | 120.3° | 119.9° |
| N3 | C6 | C5 | H8 | 177.7° | 88.1° |
| N3 | C6 | C5 | H9 | 63.7° | 31.9° |
| N3 | C6 | H10 | H11 | 119.0° | 120.0° |
| N | C1 | C3 | H7 | 118.0° | 120.1° |
| N | C1 | C3 | C4 | 175.4° | 121.1° |
| C1 | N | C2 | H18 | 180.0° | 180.0° |
| C1 | N | C2 | N2 | 172.6° | 0.1° |
| N | C1 | C3 | H15 | 63.8° | 118.9° |
| N | C1 | C3 | H16 | 54.5° | 1.1° |
| C1 | C3 | C4 | H15 | 120.9° | 120.0° |
| C1 | C3 | C4 | H16 | 120.9° | 120.0° |
| C1 | C3 | C4 | C5 | 173.5° | 121.7° |
| C3 | C1 | N | C2 | 164.3° | 155.0° |
| C1 | C3 | C4 | H13 | 53.1° | 1.7° |
| C1 | C3 | C4 | H14 | 66.1° | 118.3° |
| C1 | C3 | H15 | H16 | 117.2° | 119.9° |
| C3 | C1 | N | H18 | 15.7° | 25.0° |
| C3 | C4 | C5 | H13 | 120.4° | 120.0° |
| C3 | C4 | C5 | H14 | 120.4° | 120.0° |
| C3 | C4 | C5 | C6 | 177.9° | 136.8° |
| C4 | C3 | C1 | H7 | 57.3° | 1.0° |
| C3 | C4 | C5 | H8 | 61.4° | 16.9° |
| C3 | C4 | C5 | H9 | 57.2° | 103.2° |
| C3 | C4 | H13 | H14 | 118.9° | 119.9° |
| C4 | C3 | H15 | H16 | 117.3° | 120.1° |
| C4 | C5 | C6 | H8 | 120.7° | 120.0° |
| C4 | C5 | C6 | H9 | 120.7° | 120.1° |
| C4 | C5 | H8 | H9 | 117.9° | 120.1° |
| C4 | C5 | C6 | H10 | 177.3° | 88.1° |
| C4 | C5 | C6 | H11 | 63.3° | 32.0° |
| C5 | C4 | H13 | H14 | 118.8° | 120.0° |
| C5 | C4 | C3 | H15 | 65.6° | 1.7° |
| C5 | C4 | C3 | H16 | 52.7° | 118.4° |
| N | C2 | N1 | H1 | 179.8° | 180.0° |
| N | C2 | N2 | H3 | 0.0° | 180.0° |
| N | C2 | N2 | H4 | 180.0° | 0.1° |
| C2 | N | C1 | H7 | 46.9° | 34.9° |
| N2 | C2 | N1 | H1 | 0.0° | 0.1° |
| C2 | N2 | H3 | H4 | 180.0° | 179.9° |
| N2 | C2 | N | H18 | 7.4° | 180.0° |
| C6 | C5 | H8 | H9 | 117.9° | 120.0° |
| C5 | C6 | H10 | H11 | 119.1° | 120.1° |
| C5 | C6 | N3 | H12 | 84.2° | 130.0° |
| C6 | C5 | C4 | H13 | 57.5° | 103.2° |
| C6 | C5 | C4 | H14 | 61.7° | 16.8° |
| H2 | C8 | C9 | H5 | 68.7° | 174.9° |
| H2 | C8 | C9 | H6 | 172.4° | 65.0° |
| H2 | C8 | N4 | H17 | 172.4° | 168.9° |
| H5 | C9 | C10 | H19 | 175.7° | 180.0° |
| H5 | C9 | C10 | H20 | 56.5° | 60.0° |
| H6 | C9 | C10 | H19 | 65.4° | 60.0° |
| H6 | C9 | C10 | H20 | 175.3° | 179.9° |
| H7 | C1 | C3 | H15 | 178.2° | 121.0° |
| H7 | C1 | C3 | H16 | 63.5° | 119.0° |
| H7 | C1 | N | H18 | 133.1° | 145.0° |
| H8 | C5 | C6 | H10 | 62.0° | 31.9° |
| H8 | C5 | C6 | H11 | 57.4° | 151.9° |
| H8 | C5 | C4 | H13 | 178.2° | 136.9° |
| H8 | C5 | C4 | H14 | 59.0° | 103.1° |
| H9 | C5 | C6 | H10 | 56.6° | 151.9° |
| H9 | C5 | C6 | H11 | 176.0° | 88.1° |
| H9 | C5 | C4 | H13 | 63.2° | 16.8° |
| H9 | C5 | C4 | H14 | 177.6° | 136.8° |
| H10 | C6 | N3 | H12 | 36.1° | 9.9° |
| H11 | C6 | N3 | H12 | 155.4° | 110.1° |
| H13 | C4 | C3 | H15 | 174.0° | 118.3° |
| H13 | C4 | C3 | H16 | 67.7° | 121.6° |
| H14 | C4 | C3 | H15 | 54.8° | 121.7° |
| H14 | C4 | C3 | H16 | 173.1° | 1.7° |
| H19 | C10 | C11 | H21 | 178.9° | 180.0° |
| H19 | C10 | C11 | H22 | 62.2° | 59.9° |
| H20 | C10 | C11 | H21 | 59.7° | 59.9° |
| H20 | C10 | C11 | H22 | 178.5° | 180.0° |
| H21 | C11 | C12 | H23 | 59.4° | 60.0° |
| H21 | C11 | C12 | H24 | 60.6° | 180.0° |
| H21 | C11 | C12 | H25 | 179.4° | 60.0° |
| H22 | C11 | C12 | H23 | 59.5° | 60.0° |
| H22 | C11 | C12 | H24 | 179.4° | 60.0° |
| H22 | C11 | C12 | H25 | 60.6° | 180.0° |
| H23 | C12 | H24 | H25 | 120.0° | 119.9° |
| H26 | C14 | C15 | H27 | 66.2° | 67.6° |
| H26 | C14 | C15 | H28 | 174.4° | 52.4° |
| H26 | C14 | N6 | H48 | 170.9° | 87.9° |
| H27 | C15 | C16 | H29 | 169.1° | 174.9° |
| H27 | C15 | C16 | H30 | 72.5° | 54.9° |
| H28 | C15 | C16 | H29 | 49.7° | 65.2° |
| H28 | C15 | C16 | H30 | 168.2° | 174.8° |
| H29 | C16 | C17 | H31 | 63.0° | 180.0° |
| H29 | C16 | C17 | H32 | 178.0° | 60.0° |
| H30 | C16 | C17 | H31 | 55.4° | 60.0° |
| H30 | C16 | C17 | H32 | 63.5° | 180.0° |
| H31 | C17 | C18 | H33 | 172.0° | 180.0° |
| H31 | C17 | C18 | H34 | 68.5° | 60.0° |
| H32 | C17 | C18 | H33 | 53.1° | 60.0° |
| H32 | C17 | C18 | H34 | 172.6° | NaN° |
| H33 | C18 | N5 | H45 | 59.7° | 60.1° |
| H33 | C18 | N5 | H46 | 60.3° | 176.0° |
| H34 | C18 | N5 | H45 | 59.7° | 60.0° |
| H34 | C18 | N5 | H46 | 179.7° | 64.0° |
| H38 | C24 | N7 | H49 | 179.7° | 91.5° |
| H39 | C24 | N7 | H49 | 60.5° | 148.2° |
| H40 | C26 | N8 | H50 | 127.4° | 141.2° |
| H41 | C26 | N8 | H50 | 8.7° | 98.6° |
| H42 | C27 | C28 | H43 | 0.3° | 0.0° |
| H43 | C28 | C29 | H44 | 0.4° | 0.0° |
