KXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| O4 | C23 | sing | 1.43Å | 1.39Å | |
| C21 | N4 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| N1 | C5 | sing | 1.40Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.43Å | |
| N1 | C17 | sing | 1.46Å | 1.45Å | |
| N4 | C4 | sing | 1.40Å | 1.39Å | |
| N4 | C20 | sing | 1.36Å | 1.31Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C20 | doub | 1.30Å | 1.27Å | |
| N3 | C19 | sing | 1.32Å | 1.28Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C17 | sing | 1.50Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| N2 | C19 | sing | 1.34Å | 1.34Å | |
| N2 | C18 | sing | 1.34Å | 1.33Å | |
| C19 | O2 | doub | 1.22Å | 1.19Å | |
| C7 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | sing | 1.50Å | 1.48Å | |
| C18 | O1 | doub | 1.21Å | 1.20Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | O3 | sing | 1.43Å | 1.38Å | |
| O8 | P1 | doub | 1.48Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C25 | O6 | sing | 1.43Å | 1.43Å | |
| C24 | O5 | sing | 1.43Å | 1.42Å | |
| O9 | P1 | sing | 1.61Å | 1.56Å | |
| O9 | P2 | sing | 1.61Å | 1.56Å | |
| P1 | O6 | sing | 1.61Å | 1.57Å | |
| P1 | O7 | sing | 1.61Å | 1.46Å | |
| O10 | P2 | doub | 1.48Å | 1.46Å | |
| P2 | O11 | sing | 1.61Å | 1.47Å | |
| P2 | O12 | sing | 1.61Å | 1.56Å | |
| N6 | C29 | doub | 1.30Å | 1.31Å | Aromatic |
| N6 | C30 | sing | 1.35Å | 1.38Å | Aromatic |
| C26 | O12 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C29 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | C31 | sing | 1.38Å | 1.32Å | |
| C30 | C31 | doub | 1.41Å | 1.39Å | Aromatic |
| C30 | C33 | sing | 1.41Å | 1.37Å | Aromatic |
| C31 | N8 | sing | 1.33Å | 1.35Å | Aromatic |
| O13 | C27 | sing | 1.44Å | 1.44Å | |
| O13 | C28 | sing | 1.44Å | 1.40Å | |
| N5 | C33 | sing | 1.37Å | 1.36Å | Aromatic |
| N5 | C28 | sing | 1.47Å | 1.42Å | |
| C27 | C35 | sing | 1.54Å | 1.53Å | |
| C33 | N9 | doub | 1.33Å | 1.34Å | Aromatic |
| C28 | C34 | sing | 1.54Å | 1.51Å | |
| C34 | C35 | sing | 1.55Å | 1.53Å | |
| C34 | O14 | sing | 1.43Å | 1.40Å | |
| C35 | O15 | sing | 1.43Å | 1.42Å | |
| N8 | C32 | doub | 1.32Å | 1.33Å | Aromatic |
| N9 | C32 | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H34 | sing | 1.09Å | 1.10Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| N7 | H36 | sing | 0.97Å | 1.00Å | |
| O11 | H37 | sing | 0.97Å | 0.95Å | |
| O14 | H38 | sing | 0.97Å | 0.95Å | |
| O15 | H39 | sing | 0.97Å | 0.95Å | |
| O3 | H40 | sing | 0.97Å | 0.95Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å | |
| O5 | H42 | sing | 0.97Å | 0.95Å | |
| O7 | H43 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.0° |
| C14 | C15 | H17 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C14 | C13 | H11 | 120.0° | 120.0° |
| C15 | C16 | C11 | 120.7° | 120.0° |
| C16 | C15 | H17 | 119.9° | 120.0° |
| C15 | C16 | H18 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C13 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | H11 | 120.0° | 120.0° |
| C16 | C11 | C12 | 118.4° | 120.0° |
| C16 | C11 | C10 | 120.9° | 120.0° |
| C11 | C16 | H18 | 119.7° | 120.0° |
| C12 | C11 | C10 | 120.7° | 119.9° |
| C11 | C12 | H10 | 119.6° | 120.0° |
| C11 | C10 | C9 | 112.2° | 109.5° |
| C11 | C10 | H8 | 108.8° | 109.4° |
| C11 | C10 | H9 | 108.8° | 109.5° |
| C10 | C9 | N1 | 111.7° | 109.4° |
| C10 | C9 | H6 | 108.9° | 109.4° |
| C10 | C9 | H7 | 108.9° | 109.5° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C9 | C10 | H9 | 108.8° | 109.5° |
| O4 | C23 | C22 | 108.5° | 109.5° |
| O4 | C23 | C24 | 109.8° | 109.5° |
| O4 | C23 | H23 | 109.1° | 109.5° |
| C23 | O4 | H41 | 109.5° | 114.0° |
| N4 | C21 | C22 | 114.4° | 109.5° |
| C21 | N4 | C4 | 120.0° | 121.0° |
| C21 | N4 | C20 | 119.7° | 120.9° |
| N4 | C21 | H20 | 108.2° | 109.4° |
| N4 | C21 | H21 | 108.2° | 109.5° |
| C21 | C22 | C23 | 110.2° | 109.5° |
| C21 | C22 | O3 | 111.0° | 109.4° |
| C22 | C21 | H20 | 108.2° | 109.5° |
| C22 | C21 | H21 | 108.2° | 109.5° |
| C21 | C22 | H22 | 109.3° | 109.5° |
| C5 | N1 | C9 | 116.1° | 111.0° |
| C5 | N1 | C17 | 111.1° | 110.8° |
| N1 | C5 | C4 | 120.3° | 120.4° |
| N1 | C5 | C6 | 119.2° | 119.9° |
| C9 | N1 | C17 | 112.8° | 111.0° |
| N1 | C9 | H6 | 108.9° | 109.5° |
| N1 | C9 | H7 | 108.9° | 109.5° |
| N1 | C17 | C20 | 109.6° | 109.7° |
| N1 | C17 | C18 | 114.4° | 111.6° |
| N1 | C17 | H19 | 107.7° | 108.4° |
| C4 | N4 | C20 | 120.3° | 118.1° |
| N4 | C4 | C5 | 118.7° | 120.0° |
| N4 | C4 | C3 | 121.3° | 120.1° |
| N4 | C20 | N3 | 118.4° | 120.3° |
| N4 | C20 | C17 | 117.4° | 118.2° |
| C4 | C5 | C6 | 120.5° | 119.7° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| C20 | N3 | C19 | 118.0° | 122.7° |
| N3 | C20 | C17 | 124.2° | 121.5° |
| N3 | C19 | N2 | 123.0° | 121.8° |
| N3 | C19 | O2 | 118.4° | 119.2° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H13 | 119.9° | 120.0° |
| C6 | C7 | C2 | 119.3° | 120.2° |
| C6 | C7 | C8 | 120.2° | 119.9° |
| C7 | C6 | H2 | 119.9° | 120.0° |
| C20 | C17 | C18 | 110.4° | 110.4° |
| C20 | C17 | H19 | 107.1° | 108.3° |
| C3 | C2 | C7 | 119.8° | 120.1° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C2 | C3 | H13 | 119.9° | 120.0° |
| C19 | N2 | C18 | 121.7° | 121.2° |
| N2 | C19 | O2 | 118.6° | 119.1° |
| C19 | N2 | H12 | 119.1° | 119.4° |
| N2 | C18 | C17 | 117.3° | 120.9° |
| N2 | C18 | O1 | 119.3° | 119.6° |
| C18 | N2 | H12 | 119.2° | 119.5° |
| C2 | C7 | C8 | 120.5° | 119.9° |
| C7 | C2 | C1 | 119.9° | 119.9° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C17 | C18 | O1 | 123.2° | 119.6° |
| C18 | C17 | H19 | 107.3° | 108.4° |
| C22 | C23 | C24 | 114.6° | 109.5° |
| C23 | C22 | O3 | 106.4° | 109.5° |
| C23 | C22 | H22 | 108.9° | 109.5° |
| C22 | C23 | H23 | 107.4° | 109.5° |
| C23 | C24 | C25 | 114.9° | 109.5° |
| C23 | C24 | O5 | 109.0° | 109.4° |
| C24 | C23 | H23 | 107.3° | 109.5° |
| C23 | C24 | H24 | 107.5° | 109.5° |
| O3 | C22 | H22 | 111.0° | 109.4° |
| C22 | O3 | H40 | 109.5° | 114.0° |
| O8 | P1 | O9 | 109.7° | 109.4° |
| O8 | P1 | O6 | 110.7° | 109.5° |
| O8 | P1 | O7 | 117.4° | 109.4° |
| C24 | C25 | O6 | 105.1° | 109.5° |
| C25 | C24 | O5 | 108.7° | 109.5° |
| C25 | C24 | H24 | 107.7° | 109.4° |
| C24 | C25 | H25 | 110.5° | 109.5° |
| C24 | C25 | H26 | 110.5° | 109.4° |
| C25 | O6 | P1 | 120.3° | 123.0° |
| O6 | C25 | H25 | 110.6° | 109.5° |
| O6 | C25 | H26 | 110.6° | 109.5° |
| O5 | C24 | H24 | 108.9° | 109.5° |
| C24 | O5 | H42 | 109.5° | 114.1° |
| P1 | O9 | P2 | 123.3° | 134.0° |
| O9 | P1 | O6 | 101.9° | 109.5° |
| O9 | P1 | O7 | 107.0° | 109.5° |
| O9 | P2 | O10 | 111.3° | 109.5° |
| O9 | P2 | O11 | 106.8° | 109.5° |
| O9 | P2 | O12 | 100.4° | 109.5° |
| O6 | P1 | O7 | 109.0° | 109.5° |
| P1 | O7 | H43 | 109.5° | 113.9° |
| O10 | P2 | O11 | 119.0° | 109.4° |
| O10 | P2 | O12 | 107.9° | 109.5° |
| O11 | P2 | O12 | 109.8° | 109.5° |
| P2 | O11 | H37 | 109.5° | 114.0° |
| P2 | O12 | C26 | 115.7° | 123.1° |
| C29 | N6 | C30 | 104.2° | 109.5° |
| N6 | C29 | N5 | 113.1° | 110.0° |
| N6 | C29 | H31 | 123.4° | 125.0° |
| N6 | C30 | C31 | 132.6° | 134.7° |
| N6 | C30 | C33 | 110.2° | 107.1° |
| O12 | C26 | C27 | 109.1° | 109.5° |
| O12 | C26 | H27 | 109.6° | 109.4° |
| O12 | C26 | H28 | 109.6° | 109.5° |
| C26 | C27 | O13 | 108.9° | 110.3° |
| C26 | C27 | C35 | 115.4° | 110.4° |
| C27 | C26 | H27 | 109.6° | 109.4° |
| C27 | C26 | H28 | 109.6° | 109.5° |
| C26 | C27 | H29 | 108.8° | 110.3° |
| C29 | N5 | C33 | 106.7° | 107.5° |
| C29 | N5 | C28 | 127.1° | 126.2° |
| N5 | C29 | H31 | 123.4° | 125.0° |
| N7 | C31 | C30 | 123.4° | 120.7° |
| N7 | C31 | N8 | 119.0° | 120.8° |
| C31 | N7 | H35 | 109.5° | 120.0° |
| C31 | N7 | H36 | 109.5° | 120.0° |
| C31 | C30 | C33 | 117.2° | 118.1° |
| C30 | C31 | N8 | 117.6° | 118.5° |
| C30 | C33 | N5 | 105.7° | 106.0° |
| C30 | C33 | N9 | 127.1° | 119.1° |
| C31 | N8 | C32 | 118.6° | 121.2° |
| C27 | O13 | C28 | 108.1° | 105.2° |
| O13 | C27 | C35 | 105.4° | 104.8° |
| O13 | C27 | H29 | 109.7° | 110.4° |
| O13 | C28 | N5 | 108.0° | 110.5° |
| O13 | C28 | C34 | 104.5° | 104.9° |
| O13 | C28 | H30 | 110.9° | 110.4° |
| C33 | N5 | C28 | 126.1° | 126.3° |
| N5 | C33 | N9 | 127.2° | 135.0° |
| N5 | C28 | C34 | 113.7° | 110.3° |
| N5 | C28 | H30 | 110.5° | 110.3° |
| C27 | C35 | C34 | 104.8° | 104.1° |
| C27 | C35 | O15 | 109.8° | 110.5° |
| C35 | C27 | H29 | 108.5° | 110.4° |
| C27 | C35 | H34 | 109.2° | 110.5° |
| C33 | N9 | C32 | 110.6° | 120.7° |
| C28 | C34 | C35 | 102.1° | 104.0° |
| C28 | C34 | O14 | 109.7° | 110.5° |
| C34 | C28 | H30 | 109.2° | 110.4° |
| C28 | C34 | H33 | 110.5° | 110.5° |
| C35 | C34 | O14 | 111.5° | 110.5° |
| C34 | C35 | O15 | 112.8° | 110.5° |
| C35 | C34 | H33 | 110.4° | 110.5° |
| C34 | C35 | H34 | 109.2° | 110.5° |
| O14 | C34 | H33 | 112.2° | 110.6° |
| C34 | O14 | H38 | 109.5° | 114.0° |
| O15 | C35 | H34 | 110.8° | 110.6° |
| C35 | O15 | H39 | 109.5° | 113.9° |
| N8 | C32 | N9 | 129.0° | 122.4° |
| N8 | C32 | H32 | 115.5° | 118.8° |
| N9 | C32 | H32 | 115.5° | 118.8° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H16 | 109.4° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.5° |
| H27 | C26 | H28 | 109.5° | 109.5° |
| H35 | N7 | H36 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.6° | 0.1° |
| C15 | C14 | C13 | H11 | 179.9° | 180.0° |
| C14 | C15 | C16 | H18 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H10 | 179.6° | 179.9° |
| C13 | C14 | C15 | H17 | 179.9° | 180.0° |
| C15 | C16 | C11 | H18 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.9° | 0.0° |
| C15 | C16 | C11 | C10 | 179.6° | 180.0° |
| C16 | C15 | C14 | H1 | 179.9° | 179.7° |
| C13 | C12 | C11 | C16 | 0.8° | 0.1° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C16 | C11 | C12 | C10 | 178.7° | 179.9° |
| C16 | C11 | C10 | C9 | 65.6° | 90.0° |
| C16 | C11 | C10 | H8 | 54.8° | 30.0° |
| C16 | C11 | C10 | H9 | 174.1° | 150.0° |
| C16 | C11 | C12 | H10 | 179.2° | 179.9° |
| C11 | C16 | C15 | H17 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 115.7° | 90.1° |
| C12 | C11 | C10 | H8 | 123.9° | 150.0° |
| C12 | C11 | C10 | H9 | 4.6° | 29.9° |
| C11 | C12 | C13 | H11 | 179.6° | 180.0° |
| C12 | C11 | C16 | H18 | 179.1° | 180.0° |
| C11 | C10 | C9 | H8 | 120.4° | 119.9° |
| C11 | C10 | C9 | H9 | 120.4° | 120.1° |
| C11 | C10 | C9 | N1 | 48.3° | 174.7° |
| C11 | C10 | C9 | H6 | 168.6° | 65.3° |
| C11 | C10 | C9 | H7 | 72.1° | 54.7° |
| C11 | C10 | H8 | H9 | 118.8° | 120.0° |
| C10 | C11 | C12 | H10 | 0.4° | 0.1° |
| C10 | C11 | C16 | H18 | 0.4° | 0.0° |
| C10 | C9 | N1 | C5 | 108.8° | 66.3° |
| C10 | C9 | N1 | H6 | 120.3° | 120.0° |
| C10 | C9 | N1 | H7 | 120.3° | 120.0° |
| C10 | C9 | N1 | C17 | 121.4° | 57.4° |
| C10 | C9 | H6 | H7 | 119.0° | 120.0° |
| C9 | C10 | H8 | H9 | 118.8° | 120.0° |
| O4 | C23 | C22 | C21 | 52.5° | 60.0° |
| O4 | C23 | C22 | C24 | 123.1° | 120.0° |
| O4 | C23 | C22 | H23 | 117.8° | 120.0° |
| O4 | C23 | C24 | H23 | 118.5° | 120.0° |
| O4 | C23 | C22 | O3 | 172.9° | 180.0° |
| O4 | C23 | C24 | C25 | 8.5° | 55.0° |
| O4 | C23 | C24 | O5 | 130.8° | 65.0° |
| O4 | C23 | C22 | H22 | 67.4° | 60.1° |
| O4 | C23 | C24 | H24 | 111.4° | 175.0° |
| N4 | C21 | C22 | H20 | 120.7° | 119.9° |
| N4 | C21 | C22 | H21 | 120.7° | 120.0° |
| C21 | N4 | C4 | C20 | 178.9° | 179.9° |
| C21 | N4 | C4 | C5 | 160.7° | 165.0° |
| C21 | N4 | C20 | N3 | 0.2° | 9.7° |
| C21 | N4 | C4 | C3 | 18.9° | 14.5° |
| C21 | N4 | C20 | C17 | 178.3° | 171.6° |
| N4 | C21 | C22 | C23 | 134.3° | 175.0° |
| N4 | C21 | C22 | O3 | 16.8° | 65.0° |
| N4 | C21 | H20 | H21 | 117.8° | 120.0° |
| N4 | C21 | C22 | H22 | 106.0° | 54.9° |
| C22 | C21 | N4 | C4 | 85.4° | 89.9° |
| C22 | C21 | N4 | C20 | 95.7° | 90.0° |
| C21 | C22 | C23 | O3 | 120.4° | 120.0° |
| C21 | C22 | C23 | H22 | 119.9° | 120.1° |
| C21 | C22 | C23 | C24 | 175.5° | 179.9° |
| C21 | C22 | O3 | H22 | 121.8° | 120.0° |
| C22 | C21 | H20 | H21 | 117.7° | 120.1° |
| C21 | C22 | C23 | H23 | 65.3° | 60.0° |
| C21 | C22 | O3 | H40 | 180.0° | 60.0° |
| C5 | N1 | C9 | C17 | 129.8° | 123.7° |
| N1 | C5 | C4 | N4 | 0.3° | 1.3° |
| N1 | C5 | C4 | C6 | 178.8° | 179.5° |
| N1 | C5 | C4 | C3 | 179.9° | 179.1° |
| N1 | C5 | C6 | C7 | 179.8° | 179.3° |
| C5 | N1 | C17 | C20 | 53.4° | 53.6° |
| C5 | N1 | C17 | C18 | 178.0° | 176.3° |
| N1 | C5 | C6 | H2 | 0.2° | 0.8° |
| C5 | N1 | C9 | H6 | 11.6° | 173.8° |
| C5 | N1 | C9 | H7 | 130.9° | 53.7° |
| C5 | N1 | C17 | H19 | 62.8° | 64.5° |
| C9 | N1 | C5 | C4 | 166.9° | 158.0° |
| C9 | N1 | C5 | C6 | 12.0° | 21.5° |
| C9 | N1 | C17 | C20 | 174.3° | 177.4° |
| C9 | N1 | C17 | C18 | 49.7° | 59.9° |
| N1 | C9 | H6 | H7 | 118.9° | 120.1° |
| N1 | C9 | C10 | H8 | 72.1° | 54.8° |
| N1 | C9 | C10 | H9 | 168.7° | 65.2° |
| C9 | N1 | C17 | H19 | 69.5° | 59.3° |
| N1 | C17 | C20 | N4 | 38.3° | 42.7° |
| C17 | N1 | C5 | C4 | 36.2° | 34.1° |
| C17 | N1 | C5 | C6 | 142.7° | 145.3° |
| N1 | C17 | C20 | N3 | 143.7° | 135.9° |
| N1 | C17 | C20 | C18 | 126.9° | 123.4° |
| N1 | C17 | C20 | H19 | 116.6° | 118.1° |
| N1 | C17 | C18 | N2 | 135.3° | 133.5° |
| N1 | C17 | C18 | H19 | 119.5° | 119.2° |
| N1 | C17 | C18 | O1 | 49.2° | 46.4° |
| C17 | N1 | C9 | H6 | 118.3° | 62.6° |
| C17 | N1 | C9 | H7 | 1.0° | 177.4° |
| N4 | C4 | C5 | C3 | 179.6° | 179.6° |
| N4 | C4 | C5 | C6 | 179.2° | 179.2° |
| C4 | N4 | C20 | N3 | 179.1° | 170.4° |
| C4 | N4 | C20 | C17 | 2.7° | 8.3° |
| N4 | C4 | C3 | C2 | 179.8° | 179.3° |
| N4 | C4 | C3 | H13 | 0.2° | 0.6° |
| C4 | N4 | C21 | H20 | 153.9° | 30.0° |
| C4 | N4 | C21 | H21 | 35.3° | 150.0° |
| C20 | N4 | C4 | C5 | 18.2° | 15.0° |
| N4 | C20 | N3 | C17 | 178.0° | 178.6° |
| N4 | C20 | N3 | C19 | 179.7° | 174.0° |
| C20 | N4 | C4 | C3 | 162.2° | 165.4° |
| N4 | C20 | C17 | C18 | 165.2° | 166.1° |
| N4 | C20 | C17 | H19 | 78.3° | 75.4° |
| C20 | N4 | C21 | H20 | 25.0° | 150.1° |
| C20 | N4 | C21 | H21 | 143.6° | 30.1° |
| C4 | C5 | C6 | C7 | 1.4° | 0.2° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C4 | C5 | C6 | H2 | 178.7° | 179.7° |
| C5 | C4 | C3 | H13 | 179.4° | 179.8° |
| C6 | C5 | C4 | C3 | 1.2° | 0.3° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.8° | 0.0° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C20 | N3 | C19 | N2 | 19.4° | 6.4° |
| C20 | N3 | C19 | O2 | 160.9° | 174.1° |
| N3 | C20 | C17 | C18 | 16.8° | 12.6° |
| N3 | C20 | C17 | H19 | 99.7° | 106.0° |
| C19 | N3 | C20 | C17 | 2.4° | 4.6° |
| N3 | C19 | N2 | O2 | 179.8° | 179.5° |
| N3 | C19 | N2 | C18 | 25.0° | 7.5° |
| N3 | C19 | N2 | H12 | 155.0° | 173.1° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.1° | 0.1° |
| C4 | C3 | C2 | C1 | 179.5° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.1° |
| C6 | C7 | C2 | C8 | 179.4° | 180.0° |
| C6 | C7 | C2 | C1 | 179.4° | 179.9° |
| C6 | C7 | C8 | H3 | 89.7° | 90.0° |
| C6 | C7 | C8 | H4 | 150.3° | 150.0° |
| C6 | C7 | C8 | H5 | 30.3° | 29.9° |
| C20 | C17 | C18 | N2 | 11.1° | 11.3° |
| C20 | C17 | C18 | H19 | 116.3° | 118.5° |
| C20 | C17 | C18 | O1 | 173.4° | 168.6° |
| C3 | C2 | C7 | C1 | 179.6° | 180.0° |
| C3 | C2 | C7 | C8 | 179.6° | 179.9° |
| C3 | C2 | C1 | H14 | 90.2° | 90.0° |
| C3 | C2 | C1 | H15 | 149.8° | 30.0° |
| C3 | C2 | C1 | H16 | 29.8° | 150.0° |
| C19 | N2 | C18 | H12 | 180.0° | 179.4° |
| C19 | N2 | C18 | C17 | 7.2° | 2.2° |
| C19 | N2 | C18 | O1 | 168.5° | 177.7° |
| C18 | N2 | C19 | O2 | 155.2° | 173.0° |
| N2 | C18 | C17 | O1 | 175.5° | 179.9° |
| N2 | C18 | C17 | H19 | 105.2° | 107.2° |
| O2 | C19 | N2 | H12 | 24.8° | 6.4° |
| C2 | C7 | C6 | H2 | 179.2° | 179.9° |
| C2 | C7 | C8 | H3 | 89.7° | 90.0° |
| C2 | C7 | C8 | H4 | 30.3° | 29.9° |
| C2 | C7 | C8 | H5 | 150.3° | 150.0° |
| C7 | C2 | C3 | H13 | 179.9° | 180.0° |
| C7 | C2 | C1 | H14 | 90.2° | 90.0° |
| C7 | C2 | C1 | H15 | 29.8° | 150.1° |
| C7 | C2 | C1 | H16 | 149.8° | 30.0° |
| C8 | C7 | C2 | C1 | 0.0° | 0.1° |
| C8 | C7 | C6 | H2 | 0.2° | 0.1° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.1° |
| C1 | C2 | C3 | H13 | 0.4° | 0.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.1° |
| C17 | C18 | N2 | H12 | 172.8° | 177.2° |
| O1 | C18 | N2 | H12 | 11.5° | 2.9° |
| O1 | C18 | C17 | H19 | 70.3° | 72.8° |
| C22 | C23 | C24 | H23 | 119.1° | 120.0° |
| C23 | C22 | O3 | H22 | 118.4° | 120.0° |
| C22 | C23 | C24 | C25 | 113.9° | 175.0° |
| C22 | C23 | C24 | O5 | 8.4° | 55.0° |
| C23 | C22 | C21 | H20 | 13.6° | 55.1° |
| C23 | C22 | C21 | H21 | 104.9° | 65.0° |
| C22 | C23 | C24 | H24 | 126.2° | 65.0° |
| C23 | C22 | O3 | H40 | 60.1° | 60.0° |
| C22 | C23 | O4 | H41 | 180.0° | 60.0° |
| C24 | C23 | C22 | O3 | 64.0° | 60.0° |
| C23 | C24 | C25 | O5 | 122.4° | 120.0° |
| C23 | C24 | C25 | H24 | 119.8° | 120.0° |
| C23 | C24 | C25 | O6 | 175.9° | 175.0° |
| C23 | C24 | O5 | H24 | 117.0° | 120.0° |
| C24 | C23 | C22 | H22 | 55.7° | 60.0° |
| C23 | C24 | C25 | H25 | 64.8° | 55.0° |
| C23 | C24 | C25 | H26 | 56.6° | 65.0° |
| C24 | C23 | O4 | H41 | 54.0° | 60.0° |
| C23 | C24 | O5 | H42 | 180.0° | 60.0° |
| O3 | C22 | C21 | H20 | 103.9° | 175.1° |
| O3 | C22 | C21 | H21 | 137.5° | 55.0° |
| O3 | C22 | C23 | H23 | 55.1° | 60.0° |
| O8 | P1 | O6 | C25 | 23.3° | 55.0° |
| O8 | P1 | O9 | O6 | 117.2° | 120.0° |
| O8 | P1 | O9 | O7 | 128.4° | 120.0° |
| O8 | P1 | O9 | P2 | 178.1° | 40.0° |
| O8 | P1 | O6 | O7 | 130.6° | 120.0° |
| O8 | P1 | O7 | H43 | 0.0° | 180.0° |
| C24 | C25 | O6 | H25 | 119.3° | 120.0° |
| C24 | C25 | O6 | H26 | 119.3° | 120.0° |
| C25 | C24 | O5 | H24 | 117.1° | 120.0° |
| C24 | C25 | O6 | P1 | 172.7° | 180.0° |
| C25 | C24 | C23 | H23 | 127.0° | 65.0° |
| C24 | C25 | H25 | H26 | 122.0° | 120.0° |
| C25 | C24 | O5 | H42 | 54.0° | 60.0° |
| O6 | C25 | C24 | O5 | 53.5° | 65.0° |
| C25 | O6 | P1 | O9 | 93.2° | 175.0° |
| C25 | O6 | P1 | O7 | 153.9° | 64.9° |
| O6 | C25 | C24 | H24 | 64.4° | 55.0° |
| O6 | C25 | H25 | H26 | 122.0° | 120.0° |
| O5 | C24 | C23 | H23 | 110.7° | 175.0° |
| O5 | C24 | C25 | H25 | 172.8° | 175.0° |
| O5 | C24 | C25 | H26 | 65.8° | 55.0° |
| O9 | P1 | O6 | O7 | 112.9° | 120.0° |
| P1 | O9 | P2 | O10 | 155.8° | 40.0° |
| P1 | O9 | P2 | O11 | 24.4° | 80.0° |
| P1 | O9 | P2 | O12 | 90.1° | 160.0° |
| O9 | P1 | O7 | H43 | 123.7° | 60.0° |
| P2 | O9 | P1 | O6 | 60.8° | 160.0° |
| P2 | O9 | P1 | O7 | 53.6° | 80.0° |
| O9 | P2 | O10 | O11 | 124.8° | 120.0° |
| O9 | P2 | O10 | O12 | 109.3° | 120.0° |
| O9 | P2 | O11 | O12 | 108.0° | 120.1° |
| O9 | P2 | O12 | C26 | 88.7° | 175.0° |
| O9 | P2 | O11 | H37 | 126.9° | 60.0° |
| P1 | O6 | C25 | H25 | 53.4° | 60.0° |
| P1 | O6 | C25 | H26 | 68.0° | 60.0° |
| O6 | P1 | O7 | H43 | 126.8° | 60.0° |
| O10 | P2 | O11 | O12 | 125.0° | 119.9° |
| O10 | P2 | O12 | C26 | 27.9° | 54.9° |
| O10 | P2 | O11 | H37 | 0.0° | 180.0° |
| O11 | P2 | O12 | C26 | 159.1° | 65.0° |
| P2 | O12 | C26 | C27 | 126.8° | 180.0° |
| P2 | O12 | C26 | H27 | 113.2° | 60.0° |
| P2 | O12 | C26 | H28 | 6.9° | 60.0° |
| O12 | P2 | O11 | H37 | 125.0° | 60.0° |
| N6 | C29 | N5 | H31 | 180.0° | 179.7° |
| C29 | N6 | C30 | C31 | 179.4° | 179.8° |
| C29 | N6 | C30 | C33 | 0.2° | 0.2° |
| N6 | C29 | N5 | C33 | 0.8° | 0.2° |
| N6 | C29 | N5 | C28 | 179.8° | 179.8° |
| C30 | N6 | C29 | N5 | 0.6° | 0.0° |
| N6 | C30 | C31 | N7 | 0.5° | 0.5° |
| N6 | C30 | C31 | C33 | 179.6° | 179.5° |
| N6 | C30 | C31 | N8 | 179.4° | 179.5° |
| N6 | C30 | C33 | N5 | 0.3° | 0.4° |
| N6 | C30 | C33 | N9 | 179.7° | 179.6° |
| C30 | N6 | C29 | H31 | 179.4° | 179.7° |
| O12 | C26 | C27 | H27 | 119.9° | 120.0° |
| O12 | C26 | C27 | H28 | 119.9° | 120.1° |
| O12 | C26 | C27 | O13 | 167.8° | 69.6° |
| O12 | C26 | C27 | C35 | 73.9° | 175.0° |
| O12 | C26 | H27 | H28 | 120.2° | 120.0° |
| O12 | C26 | C27 | H29 | 48.3° | 52.7° |
| C26 | C27 | O13 | C35 | 124.4° | 118.9° |
| C26 | C27 | O13 | H29 | 119.0° | 122.2° |
| C26 | C27 | O13 | C28 | 149.7° | 159.4° |
| C26 | C27 | C35 | H29 | 122.4° | 122.3° |
| C26 | C27 | C35 | C34 | 121.4° | 142.8° |
| C26 | C27 | C35 | O15 | 117.1° | 98.6° |
| C27 | C26 | H27 | H28 | 120.2° | 120.0° |
| C26 | C27 | C35 | H34 | 4.5° | 24.1° |
| C29 | N5 | C33 | C30 | 0.6° | 0.4° |
| C29 | N5 | C28 | O13 | 79.8° | 20.5° |
| C29 | N5 | C33 | C28 | 179.4° | 180.0° |
| C29 | N5 | C33 | N9 | 179.4° | 179.6° |
| C29 | N5 | C28 | C34 | 35.7° | 95.0° |
| C29 | N5 | C28 | H30 | 158.8° | 142.8° |
| N7 | C31 | C30 | N8 | 179.9° | 180.0° |
| N7 | C31 | C30 | C33 | 179.9° | 180.0° |
| N7 | C31 | N8 | C32 | 179.9° | 179.9° |
| C31 | N7 | H35 | H36 | 120.0° | 179.9° |
| C31 | C30 | C33 | N5 | 180.0° | 180.0° |
| C31 | C30 | C33 | N9 | 0.1° | 0.0° |
| C30 | C31 | N8 | C32 | 0.2° | 0.1° |
| C30 | C31 | N7 | H35 | 179.9° | 0.0° |
| C30 | C31 | N7 | H36 | 60.1° | 180.0° |
| C33 | C30 | C31 | N8 | 0.2° | 0.0° |
| C30 | C33 | N5 | N9 | 180.0° | 180.0° |
| C30 | C33 | N5 | C28 | 180.0° | 179.7° |
| C30 | C33 | N9 | C32 | 0.3° | 0.0° |
| C31 | N8 | C32 | N9 | 0.1° | 0.1° |
| C31 | N8 | C32 | H32 | 179.9° | 180.0° |
| N8 | C31 | N7 | H35 | 0.0° | 180.0° |
| N8 | C31 | N7 | H36 | 120.0° | 0.0° |
| C27 | O13 | C28 | N5 | 160.7° | 159.4° |
| O13 | C27 | C35 | H29 | 117.4° | 118.9° |
| C27 | O13 | C28 | C34 | 39.3° | 40.5° |
| O13 | C27 | C35 | C34 | 1.2° | 24.0° |
| O13 | C27 | C35 | O15 | 122.7° | 142.6° |
| O13 | C27 | C26 | H27 | 47.9° | 170.4° |
| O13 | C27 | C26 | H28 | 72.3° | 50.5° |
| C27 | O13 | C28 | H30 | 78.2° | 78.4° |
| O13 | C27 | C35 | H34 | 115.7° | 94.7° |
| O13 | C28 | N5 | C33 | 100.9° | 159.5° |
| O13 | C28 | N5 | C34 | 115.5° | 115.5° |
| O13 | C28 | N5 | H30 | 121.4° | 122.3° |
| C28 | O13 | C27 | C35 | 25.3° | 40.5° |
| O13 | C28 | C34 | H30 | 118.7° | 118.9° |
| O13 | C28 | C34 | C35 | 36.5° | 24.0° |
| O13 | C28 | C34 | O14 | 154.8° | 142.6° |
| C28 | O13 | C27 | H29 | 91.3° | 78.4° |
| O13 | C28 | C34 | H33 | 80.9° | 94.7° |
| C33 | N5 | C28 | C34 | 143.6° | 85.0° |
| N5 | C33 | N9 | C32 | 179.7° | 180.0° |
| C33 | N5 | C28 | H30 | 20.4° | 37.3° |
| C33 | N5 | C29 | H31 | 179.2° | 179.9° |
| C28 | N5 | C33 | N9 | 0.0° | 0.3° |
| N5 | C28 | C34 | H30 | 123.8° | 122.2° |
| N5 | C28 | C34 | C35 | 154.0° | 142.9° |
| N5 | C28 | C34 | O14 | 87.6° | 98.4° |
| C28 | N5 | C29 | H31 | 0.2° | 0.1° |
| N5 | C28 | C34 | H33 | 36.6° | 24.3° |
| C27 | C35 | C34 | C28 | 20.6° | 0.0° |
| C27 | C35 | C34 | O15 | 119.5° | 118.6° |
| C27 | C35 | C34 | H34 | 116.9° | 118.7° |
| C27 | C35 | C34 | O14 | 137.7° | 118.6° |
| C27 | C35 | O15 | H34 | 120.7° | 122.7° |
| C35 | C27 | C26 | H27 | 166.2° | 55.0° |
| C35 | C27 | C26 | H28 | 46.1° | 64.9° |
| C27 | C35 | C34 | H33 | 96.9° | 118.6° |
| C27 | C35 | O15 | H39 | 180.0° | 180.0° |
| C33 | N9 | C32 | N8 | 0.3° | 0.1° |
| C33 | N9 | C32 | H32 | 179.7° | 179.9° |
| C28 | C34 | C35 | O14 | 117.1° | 118.6° |
| C28 | C34 | C35 | H33 | 117.5° | 118.6° |
| C28 | C34 | O14 | H33 | 123.3° | 122.7° |
| C28 | C34 | C35 | O15 | 98.8° | 118.6° |
| C28 | C34 | C35 | H34 | 137.5° | 118.7° |
| C28 | C34 | O14 | H38 | 180.0° | 180.0° |
| C35 | C34 | O14 | H33 | 124.4° | 122.7° |
| C34 | C35 | O15 | H34 | 122.8° | 122.7° |
| C34 | C35 | C27 | H29 | 116.2° | 95.0° |
| C35 | C34 | C28 | H30 | 82.2° | 94.9° |
| C35 | C34 | O14 | H38 | 67.7° | 65.4° |
| C34 | C35 | O15 | H39 | 63.5° | 65.4° |
| O14 | C34 | C35 | O15 | 18.2° | 0.0° |
| O14 | C34 | C28 | H30 | 36.2° | 23.7° |
| O14 | C34 | C35 | H34 | 105.4° | 122.7° |
| O15 | C35 | C27 | H29 | 5.3° | 23.7° |
| O15 | C35 | C34 | H33 | 143.6° | 122.7° |
| N8 | C32 | N9 | H32 | 180.0° | 179.8° |
| H1 | C14 | C13 | H11 | 0.0° | 0.3° |
| H1 | C14 | C15 | H17 | 0.1° | 0.2° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | C10 | H8 | 48.2° | 174.8° |
| H6 | C9 | C10 | H9 | 71.0° | 54.8° |
| H7 | C9 | C10 | H8 | 167.5° | 65.2° |
| H7 | C9 | C10 | H9 | 48.3° | 174.8° |
| H10 | C12 | C13 | H11 | 0.4° | 0.1° |
| H14 | C1 | H15 | H16 | 119.9° | 119.9° |
| H17 | C15 | C16 | H18 | 0.5° | 0.0° |
| H20 | C21 | C22 | H22 | 133.3° | 65.0° |
| H21 | C21 | C22 | H22 | 14.7° | 174.9° |
| H22 | C22 | C23 | H23 | 174.8° | 180.0° |
| H22 | C22 | O3 | H40 | 58.2° | 180.0° |
| H23 | C23 | C24 | H24 | 7.1° | 55.0° |
| H23 | C23 | O4 | H41 | 63.3° | 180.0° |
| H24 | C24 | C25 | H25 | 55.0° | 65.0° |
| H24 | C24 | C25 | H26 | 176.3° | 175.0° |
| H24 | C24 | O5 | H42 | 63.1° | 180.0° |
| H27 | C26 | C27 | H29 | 71.6° | 67.3° |
| H28 | C26 | C27 | H29 | 168.3° | 172.7° |
| H29 | C27 | C35 | H34 | 126.9° | 146.4° |
| H30 | C28 | C34 | H33 | 160.4° | 146.5° |
| H33 | C34 | C35 | H34 | 20.0° | 0.0° |
| H33 | C34 | O14 | H38 | 56.7° | 57.3° |
| H34 | C35 | O15 | H39 | 59.3° | 57.3° |
