Q1X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N41 | C40 | sing | 1.38Å | 1.43Å | |
| N39 | C40 | doub | 1.33Å | 1.32Å | Aromatic |
| N39 | C38 | sing | 1.32Å | 1.33Å | Aromatic |
| C40 | C35 | sing | 1.41Å | 1.45Å | Aromatic |
| C38 | N37 | doub | 1.32Å | 1.35Å | Aromatic |
| C35 | N34 | sing | 1.35Å | 1.37Å | Aromatic |
| C35 | C36 | doub | 1.40Å | 1.36Å | Aromatic |
| N34 | C33 | doub | 1.30Å | 1.36Å | Aromatic |
| N37 | C36 | sing | 1.33Å | 1.35Å | Aromatic |
| O46 | P44 | doub | 1.48Å | 1.52Å | |
| C36 | N32 | sing | 1.37Å | 1.37Å | Aromatic |
| C33 | N32 | sing | 1.36Å | 1.33Å | Aromatic |
| N32 | C31 | sing | 1.46Å | 1.36Å | |
| O43 | P44 | sing | 1.61Å | 1.64Å | |
| O43 | C42 | sing | 1.43Å | 1.55Å | |
| P44 | O47 | sing | 1.61Å | 1.52Å | |
| P44 | O45 | sing | 1.61Å | 1.52Å | |
| C31 | C42 | sing | 1.55Å | 1.55Å | |
| C31 | O30 | sing | 1.44Å | 1.51Å | |
| C07 | N06 | sing | 1.47Å | 1.49Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| N06 | C05 | sing | 1.35Å | 1.49Å | |
| C04 | N03 | sing | 1.46Å | 1.45Å | |
| C42 | C48 | sing | 1.55Å | 1.26Å | |
| F10 | C08 | sing | 1.40Å | 1.37Å | |
| F09 | C08 | sing | 1.40Å | 1.35Å | |
| C05 | N03 | sing | 1.35Å | 1.51Å | |
| C05 | O12 | doub | 1.22Å | 1.21Å | |
| N03 | C02 | sing | 1.47Å | 1.43Å | |
| C08 | F11 | sing | 1.40Å | 1.38Å | |
| O30 | C29 | sing | 1.44Å | 1.28Å | |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| O49 | C48 | sing | 1.43Å | 1.47Å | |
| C48 | C29 | sing | 1.54Å | 1.63Å | |
| C02 | C13 | sing | 1.51Å | 1.57Å | |
| C29 | C28 | sing | 1.53Å | 1.54Å | |
| C13 | C57 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | O27 | sing | 1.43Å | 1.39Å | |
| O27 | P25 | sing | 1.61Å | 1.64Å | |
| C57 | C56 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| P25 | O26 | doub | 1.48Å | 1.50Å | |
| P25 | O50 | sing | 1.61Å | 1.50Å | |
| P25 | O24 | sing | 1.61Å | 1.63Å | |
| C56 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| N16 | C17 | sing | 1.47Å | 1.43Å | |
| O24 | P22 | sing | 1.61Å | 1.66Å | |
| C17 | C54 | sing | 1.55Å | 1.65Å | |
| C17 | O18 | sing | 1.44Å | 1.30Å | |
| P22 | O23 | doub | 1.48Å | 1.50Å | |
| P22 | O51 | sing | 1.61Å | 1.52Å | |
| P22 | O21 | sing | 1.61Å | 1.66Å | |
| C54 | O55 | sing | 1.43Å | 1.50Å | |
| C54 | C52 | sing | 1.55Å | 1.26Å | |
| O18 | C19 | sing | 1.44Å | 1.51Å | |
| C20 | O21 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | sing | 1.53Å | 1.44Å | |
| C19 | C52 | sing | 1.54Å | 1.58Å | |
| C52 | O53 | sing | 1.43Å | 1.51Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.08Å | 1.08Å | |
| C38 | H21 | sing | 1.08Å | 1.08Å | |
| C42 | H22 | sing | 1.09Å | 1.10Å | |
| C48 | H23 | sing | 1.09Å | 1.10Å | |
| C52 | H24 | sing | 1.09Å | 1.10Å | |
| C54 | H25 | sing | 1.09Å | 1.10Å | |
| C56 | H26 | sing | 1.08Å | 1.08Å | |
| C57 | H27 | sing | 1.08Å | 1.08Å | |
| N06 | H28 | sing | 0.97Å | 1.00Å | |
| N41 | H29 | sing | 0.97Å | 1.00Å | |
| N41 | H30 | sing | 0.97Å | 1.00Å | |
| O45 | H31 | sing | 0.97Å | 0.95Å | |
| O47 | H32 | sing | 0.97Å | 0.95Å | |
| O49 | H33 | sing | 0.97Å | 0.95Å | |
| O50 | H34 | sing | 0.97Å | 0.95Å | |
| O51 | H35 | sing | 0.97Å | 0.95Å | |
| O53 | H36 | sing | 0.97Å | 0.95Å | |
| O55 | H37 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N41 | C40 | N39 | 120.3° | 120.8° |
| N41 | C40 | C35 | 119.8° | 120.7° |
| C40 | N41 | H29 | 109.5° | 120.0° |
| C40 | N41 | H30 | 109.5° | 120.0° |
| C40 | N39 | C38 | 119.7° | 121.2° |
| N39 | C40 | C35 | 119.9° | 118.5° |
| N39 | C38 | N37 | 122.9° | 122.4° |
| N39 | C38 | H21 | 118.5° | 118.7° |
| C40 | C35 | N34 | 135.4° | 134.7° |
| C40 | C35 | C36 | 117.5° | 118.1° |
| C38 | N37 | C36 | 119.8° | 120.7° |
| N37 | C38 | H21 | 118.6° | 118.9° |
| N34 | C35 | C36 | 107.1° | 107.2° |
| C35 | N34 | C33 | 108.3° | 109.4° |
| C35 | C36 | N37 | 120.2° | 119.1° |
| C35 | C36 | N32 | 107.9° | 106.0° |
| N34 | C33 | N32 | 108.7° | 110.0° |
| N34 | C33 | H20 | 125.6° | 125.0° |
| N37 | C36 | N32 | 131.9° | 135.0° |
| O46 | P44 | O43 | 109.6° | 109.5° |
| O46 | P44 | O47 | 109.4° | 109.5° |
| O46 | P44 | O45 | 109.4° | 109.5° |
| C36 | N32 | C33 | 108.1° | 107.5° |
| C36 | N32 | C31 | 126.0° | 126.2° |
| C33 | N32 | C31 | 125.9° | 126.3° |
| N32 | C33 | H20 | 125.7° | 125.0° |
| N32 | C31 | C42 | 110.4° | 110.4° |
| N32 | C31 | O30 | 111.8° | 110.4° |
| N32 | C31 | H19 | 112.5° | 110.5° |
| P44 | O43 | C42 | 119.1° | 123.0° |
| O43 | P44 | O47 | 108.3° | 109.4° |
| O43 | P44 | O45 | 109.8° | 109.5° |
| O43 | C42 | C31 | 108.5° | 110.5° |
| O43 | C42 | C48 | 111.8° | 110.5° |
| O43 | C42 | H22 | 108.9° | 110.6° |
| O47 | P44 | O45 | 110.3° | 109.5° |
| P44 | O47 | H32 | 109.5° | 114.0° |
| P44 | O45 | H31 | 109.5° | 114.0° |
| C42 | C31 | O30 | 101.9° | 104.7° |
| C31 | C42 | C48 | 105.2° | 104.0° |
| C42 | C31 | H19 | 109.6° | 110.3° |
| C31 | C42 | H22 | 108.9° | 110.5° |
| C31 | O30 | C29 | 104.2° | 105.3° |
| O30 | C31 | H19 | 110.1° | 110.4° |
| N06 | C07 | C08 | 108.4° | 109.5° |
| C07 | N06 | C05 | 118.4° | 120.0° |
| N06 | C07 | H8 | 109.7° | 109.4° |
| N06 | C07 | H9 | 109.7° | 109.5° |
| C07 | N06 | H28 | 120.8° | 120.0° |
| C07 | C08 | F10 | 108.6° | 109.5° |
| C07 | C08 | F09 | 107.6° | 109.5° |
| C07 | C08 | F11 | 111.2° | 109.5° |
| C08 | C07 | H8 | 109.8° | 109.5° |
| C08 | C07 | H9 | 109.8° | 109.5° |
| N06 | C05 | N03 | 119.4° | 120.0° |
| N06 | C05 | O12 | 120.3° | 120.0° |
| C05 | N06 | H28 | 120.8° | 120.0° |
| C04 | N03 | C05 | 120.6° | 120.1° |
| C04 | N03 | C02 | 121.4° | 120.0° |
| N03 | C04 | H5 | 109.5° | 109.5° |
| N03 | C04 | H6 | 109.5° | 109.5° |
| N03 | C04 | H7 | 109.5° | 109.4° |
| C42 | C48 | O49 | 110.7° | 110.5° |
| C42 | C48 | C29 | 106.8° | 104.1° |
| C48 | C42 | H22 | 113.4° | 110.5° |
| C42 | C48 | H23 | 113.1° | 110.5° |
| F10 | C08 | F09 | 111.1° | 109.5° |
| F10 | C08 | F11 | 108.0° | 109.4° |
| F09 | C08 | F11 | 110.2° | 109.5° |
| N03 | C05 | O12 | 120.3° | 120.0° |
| C05 | N03 | C02 | 118.0° | 120.0° |
| N03 | C02 | C01 | 110.6° | 109.5° |
| N03 | C02 | C13 | 109.1° | 109.4° |
| N03 | C02 | H4 | 109.9° | 109.5° |
| O30 | C29 | C48 | 107.3° | 104.9° |
| O30 | C29 | C28 | 111.1° | 110.4° |
| O30 | C29 | H18 | 112.6° | 110.4° |
| C01 | C02 | C13 | 110.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.7° | 109.4° |
| O49 | C48 | C29 | 109.0° | 110.5° |
| O49 | C48 | H23 | 109.5° | 110.6° |
| C48 | O49 | H33 | 109.5° | 114.0° |
| C48 | C29 | C28 | 109.5° | 110.4° |
| C48 | C29 | H18 | 107.6° | 110.3° |
| C29 | C48 | H23 | 107.6° | 110.5° |
| C02 | C13 | C57 | 121.9° | 120.8° |
| C02 | C13 | C14 | 120.6° | 120.8° |
| C13 | C02 | H4 | 108.0° | 109.5° |
| C29 | C28 | O27 | 107.0° | 109.4° |
| C29 | C28 | H16 | 110.1° | 109.5° |
| C29 | C28 | H17 | 110.1° | 109.5° |
| C28 | C29 | H18 | 108.6° | 110.4° |
| C57 | C13 | C14 | 117.5° | 118.4° |
| C13 | C57 | C56 | 120.2° | 119.1° |
| C13 | C57 | H27 | 119.9° | 120.4° |
| C13 | C14 | C15 | 119.4° | 119.1° |
| C13 | C14 | H10 | 120.3° | 120.4° |
| C28 | O27 | P25 | 120.1° | 123.0° |
| O27 | C28 | H16 | 110.1° | 109.5° |
| O27 | C28 | H17 | 110.1° | 109.5° |
| O27 | P25 | O26 | 105.6° | 109.5° |
| O27 | P25 | O50 | 111.0° | 109.5° |
| O27 | P25 | O24 | 108.5° | 109.5° |
| C57 | C56 | N16 | 120.5° | 120.8° |
| C57 | C56 | H26 | 119.7° | 119.5° |
| C56 | C57 | H27 | 119.9° | 120.4° |
| C14 | C15 | N16 | 121.6° | 120.8° |
| C15 | C14 | H10 | 120.3° | 120.5° |
| C14 | C15 | H11 | 119.2° | 119.6° |
| O26 | P25 | O50 | 112.4° | 109.4° |
| O26 | P25 | O24 | 110.1° | 109.5° |
| O50 | P25 | O24 | 109.1° | 109.5° |
| P25 | O50 | H34 | 109.5° | 114.0° |
| P25 | O24 | P22 | 126.4° | 134.0° |
| C56 | N16 | C15 | 120.8° | 121.8° |
| C56 | N16 | C17 | 119.7° | 119.1° |
| N16 | C56 | H26 | 119.7° | 119.7° |
| C15 | N16 | C17 | 119.6° | 119.2° |
| N16 | C15 | H11 | 119.2° | 119.6° |
| N16 | C17 | C54 | 111.3° | 110.6° |
| N16 | C17 | O18 | 113.1° | 110.7° |
| N16 | C17 | H12 | 108.8° | 110.7° |
| O24 | P22 | O23 | 111.4° | 109.4° |
| O24 | P22 | O51 | 108.3° | 109.4° |
| O24 | P22 | O21 | 104.5° | 109.5° |
| C54 | C17 | O18 | 106.2° | 103.5° |
| C17 | C54 | O55 | 105.6° | 110.9° |
| C17 | C54 | C52 | 109.4° | 102.1° |
| C54 | C17 | H12 | 106.3° | 110.6° |
| C17 | C54 | H25 | 106.4° | 110.9° |
| C17 | O18 | C19 | 108.0° | 107.0° |
| O18 | C17 | H12 | 110.9° | 110.6° |
| O23 | P22 | O51 | 110.9° | 109.5° |
| O23 | P22 | O21 | 110.5° | 109.5° |
| O51 | P22 | O21 | 111.0° | 109.5° |
| P22 | O51 | H35 | 109.5° | 114.1° |
| P22 | O21 | C20 | 120.8° | 123.0° |
| O55 | C54 | C52 | 115.3° | 110.9° |
| O55 | C54 | H25 | 108.0° | 110.8° |
| C54 | O55 | H37 | 109.5° | 114.0° |
| C54 | C52 | C19 | 105.6° | 104.2° |
| C54 | C52 | O53 | 115.1° | 110.4° |
| C54 | C52 | H24 | 112.5° | 110.6° |
| C52 | C54 | H25 | 111.6° | 110.9° |
| O18 | C19 | C20 | 112.0° | 110.0° |
| O18 | C19 | C52 | 103.8° | 107.3° |
| O18 | C19 | H13 | 109.8° | 109.9° |
| O21 | C20 | C19 | 104.2° | 109.5° |
| O21 | C20 | H14 | 110.7° | 109.5° |
| O21 | C20 | H15 | 110.8° | 109.5° |
| C20 | C19 | C52 | 111.3° | 109.9° |
| C20 | C19 | H13 | 110.8° | 109.9° |
| C19 | C20 | H14 | 110.8° | 109.5° |
| C19 | C20 | H15 | 110.8° | 109.4° |
| C19 | C52 | O53 | 107.0° | 110.5° |
| C52 | C19 | H13 | 108.9° | 109.8° |
| C19 | C52 | H24 | 107.7° | 110.5° |
| O53 | C52 | H24 | 108.5° | 110.5° |
| C52 | O53 | H36 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.4° | 109.5° |
| H5 | C04 | H7 | 109.5° | 109.4° |
| H6 | C04 | H7 | 109.5° | 109.4° |
| H8 | C07 | H9 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H29 | N41 | H30 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N41 | C40 | N39 | C35 | 179.8° | 179.9° |
| N41 | C40 | N39 | C38 | 179.6° | 179.9° |
| N41 | C40 | C35 | N34 | 0.3° | 0.0° |
| N41 | C40 | C35 | C36 | 179.8° | 179.8° |
| C40 | N41 | H29 | H30 | 120.0° | 179.9° |
| C40 | N39 | C38 | N37 | 0.0° | 0.1° |
| N39 | C40 | C35 | N34 | 179.9° | 180.0° |
| N39 | C40 | C35 | C36 | 0.0° | 0.3° |
| C40 | N39 | C38 | H21 | 180.0° | 179.9° |
| N39 | C40 | N41 | H29 | 0.0° | 180.0° |
| N39 | C40 | N41 | H30 | 120.0° | 0.1° |
| C38 | N39 | C40 | C35 | 0.2° | 0.1° |
| N39 | C38 | N37 | H21 | 180.0° | 179.8° |
| N39 | C38 | N37 | C36 | 0.2° | 0.2° |
| C40 | C35 | N34 | C36 | 179.9° | 179.8° |
| C40 | C35 | N34 | C33 | 179.6° | 180.0° |
| C40 | C35 | C36 | N37 | 0.2° | 0.2° |
| C40 | C35 | C36 | N32 | 179.5° | 179.8° |
| C35 | C40 | N41 | H29 | 179.8° | 0.0° |
| C35 | C40 | N41 | H30 | 60.2° | 180.0° |
| C38 | N37 | C36 | C35 | 0.3° | 0.0° |
| C38 | N37 | C36 | N32 | 179.3° | 179.5° |
| N34 | C35 | C36 | N37 | 179.9° | 180.0° |
| N34 | C35 | C36 | N32 | 0.4° | 0.4° |
| C35 | N34 | C33 | N32 | 0.2° | 0.0° |
| C35 | N34 | C33 | H20 | 179.9° | 179.7° |
| C36 | C35 | N34 | C33 | 0.4° | 0.2° |
| C35 | C36 | N37 | N32 | 179.6° | 179.5° |
| C35 | C36 | N32 | C33 | 0.3° | 0.4° |
| C35 | C36 | N32 | C31 | 179.9° | 179.6° |
| N34 | C33 | N32 | C36 | 0.1° | 0.2° |
| N34 | C33 | N32 | H20 | 180.0° | 179.7° |
| N34 | C33 | N32 | C31 | 179.7° | 179.7° |
| N37 | C36 | N32 | C33 | 180.0° | 179.9° |
| N37 | C36 | N32 | C31 | 0.4° | 0.1° |
| C36 | N37 | C38 | H21 | 179.8° | 180.0° |
| O46 | P44 | O43 | O47 | 119.3° | 120.0° |
| O46 | P44 | O43 | O45 | 120.2° | 120.0° |
| O46 | P44 | O43 | C42 | 140.5° | 55.0° |
| O46 | P44 | O47 | O45 | 120.3° | 120.0° |
| O46 | P44 | O45 | H31 | 0.0° | 60.0° |
| O46 | P44 | O47 | H32 | 0.0° | 180.0° |
| C36 | N32 | C33 | C31 | 179.6° | 180.0° |
| C36 | N32 | C31 | C42 | 179.9° | 85.1° |
| C36 | N32 | C31 | O30 | 67.4° | 159.6° |
| C36 | N32 | C31 | H19 | 57.0° | 37.2° |
| C36 | N32 | C33 | H20 | 179.9° | 180.0° |
| C33 | N32 | C31 | C42 | 0.3° | 95.0° |
| C33 | N32 | C31 | O30 | 113.0° | 20.4° |
| C33 | N32 | C31 | H19 | 122.5° | 142.7° |
| N32 | C31 | C42 | O43 | 85.7° | 98.6° |
| N32 | C31 | C42 | O30 | 118.9° | 118.8° |
| N32 | C31 | C42 | H19 | 124.5° | 122.4° |
| N32 | C31 | O30 | H19 | 125.8° | 122.4° |
| N32 | C31 | C42 | C48 | 154.6° | 142.8° |
| N32 | C31 | O30 | C29 | 154.9° | 159.2° |
| C31 | N32 | C33 | H20 | 0.3° | 0.0° |
| N32 | C31 | C42 | H22 | 32.7° | 24.1° |
| O43 | P44 | O47 | O45 | 120.2° | 120.0° |
| P44 | O43 | C42 | C31 | 173.1° | 120.0° |
| P44 | O43 | C42 | C48 | 71.4° | 125.4° |
| P44 | O43 | C42 | H22 | 54.7° | 2.7° |
| O43 | P44 | O45 | H31 | 120.3° | 180.0° |
| O43 | P44 | O47 | H32 | 119.4° | 60.1° |
| C42 | O43 | P44 | O47 | 100.2° | 65.0° |
| C42 | O43 | P44 | O45 | 20.3° | 175.0° |
| O43 | C42 | C31 | C48 | 119.7° | 118.6° |
| O43 | C42 | C31 | H22 | 118.4° | 122.7° |
| O43 | C42 | C31 | O30 | 155.4° | 142.6° |
| O43 | C42 | C48 | H22 | 123.6° | 122.7° |
| O43 | C42 | C48 | O49 | 19.9° | 0.0° |
| O43 | C42 | C48 | C29 | 138.4° | 118.7° |
| O43 | C42 | C31 | H19 | 38.8° | 23.8° |
| O43 | C42 | C48 | H23 | 103.5° | 122.7° |
| O47 | P44 | O45 | H31 | 120.3° | 60.0° |
| O45 | P44 | O47 | H32 | 120.4° | 60.0° |
| C42 | C31 | O30 | H19 | 116.3° | 118.8° |
| C31 | C42 | C48 | H22 | 118.9° | 118.6° |
| C42 | C31 | O30 | C29 | 37.0° | 40.4° |
| C31 | C42 | C48 | O49 | 97.7° | 118.6° |
| C31 | C42 | C48 | C29 | 20.9° | 0.1° |
| C31 | C42 | C48 | H23 | 139.0° | 118.7° |
| O30 | C31 | C42 | C48 | 35.7° | 24.0° |
| C31 | O30 | C29 | C48 | 25.1° | 40.5° |
| C31 | O30 | C29 | C28 | 144.8° | 159.3° |
| C31 | O30 | C29 | H18 | 93.1° | 78.4° |
| O30 | C31 | C42 | H22 | 86.2° | 94.7° |
| N06 | C07 | C08 | H8 | 119.8° | 119.9° |
| N06 | C07 | C08 | H9 | 119.8° | 120.0° |
| C07 | N06 | C05 | H28 | 180.0° | 179.9° |
| N06 | C07 | C08 | F10 | 55.0° | 60.0° |
| N06 | C07 | C08 | F09 | 175.4° | 180.0° |
| C07 | N06 | C05 | N03 | 179.2° | 180.0° |
| C07 | N06 | C05 | O12 | 1.4° | 0.1° |
| N06 | C07 | C08 | F11 | 63.7° | 60.0° |
| N06 | C07 | H8 | H9 | 120.5° | 119.9° |
| C08 | C07 | N06 | C05 | 101.2° | 180.0° |
| C07 | C08 | F10 | F09 | 118.2° | 120.0° |
| C07 | C08 | F10 | F11 | 120.8° | 120.0° |
| C07 | C08 | F09 | F11 | 121.5° | 120.0° |
| C08 | C07 | H8 | H9 | 120.5° | 120.1° |
| C08 | C07 | N06 | H28 | 78.8° | 0.1° |
| N06 | C05 | N03 | C04 | 0.8° | 0.1° |
| N06 | C05 | N03 | O12 | 179.4° | 179.9° |
| N06 | C05 | N03 | C02 | 178.8° | 180.0° |
| C05 | N06 | C07 | H8 | 139.0° | 60.0° |
| C05 | N06 | C07 | H9 | 18.6° | 59.9° |
| C04 | N03 | C05 | C02 | 178.0° | 180.0° |
| C04 | N03 | C05 | O12 | 178.6° | 180.0° |
| C04 | N03 | C02 | C01 | 28.4° | 54.0° |
| C04 | N03 | C02 | C13 | 93.3° | 66.0° |
| C04 | N03 | C02 | H4 | 148.5° | 174.0° |
| N03 | C04 | H5 | H6 | 120.0° | 120.1° |
| N03 | C04 | H5 | H7 | 120.0° | 120.0° |
| N03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C42 | C48 | C29 | O30 | 2.6° | 23.9° |
| C42 | C48 | O49 | C29 | 117.2° | 114.7° |
| C42 | C48 | O49 | H23 | 125.3° | 122.7° |
| C42 | C48 | C29 | H23 | 121.7° | 118.6° |
| C42 | C48 | C29 | C28 | 123.2° | 142.8° |
| C42 | C48 | C29 | H18 | 118.9° | 95.0° |
| C48 | C42 | C31 | H19 | 80.9° | 94.8° |
| C42 | C48 | O49 | H33 | 180.0° | 179.9° |
| F10 | C08 | F09 | F11 | 119.7° | 119.9° |
| F10 | C08 | C07 | H8 | 64.8° | 60.0° |
| F10 | C08 | C07 | H9 | 174.9° | 180.0° |
| F09 | C08 | C07 | H8 | 55.6° | 60.0° |
| F09 | C08 | C07 | H9 | 64.8° | 60.0° |
| C05 | N03 | C02 | C01 | 153.6° | 126.0° |
| C05 | N03 | C02 | C13 | 84.7° | 114.0° |
| C05 | N03 | C02 | H4 | 33.5° | 6.0° |
| C05 | N03 | C04 | H5 | 180.0° | 84.9° |
| C05 | N03 | C04 | H6 | 60.0° | 155.0° |
| C05 | N03 | C04 | H7 | 60.0° | 35.1° |
| N03 | C05 | N06 | H28 | 0.8° | 0.1° |
| O12 | C05 | N03 | C02 | 0.6° | 0.1° |
| O12 | C05 | N06 | H28 | 178.6° | 180.0° |
| N03 | C02 | C01 | C13 | 120.9° | 120.0° |
| N03 | C02 | C01 | H4 | 120.7° | 120.0° |
| N03 | C02 | C13 | H4 | 119.4° | 120.0° |
| N03 | C02 | C13 | C57 | 3.2° | 50.1° |
| N03 | C02 | C13 | C14 | 178.1° | 130.2° |
| N03 | C02 | C01 | H1 | 180.0° | 60.0° |
| N03 | C02 | C01 | H2 | 60.0° | 180.0° |
| N03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C02 | N03 | C04 | H5 | 2.1° | 95.1° |
| C02 | N03 | C04 | H6 | 122.1° | 25.0° |
| C02 | N03 | C04 | H7 | 117.9° | 144.9° |
| F11 | C08 | C07 | H8 | 176.4° | 180.0° |
| F11 | C08 | C07 | H9 | 56.1° | 60.0° |
| O30 | C29 | C48 | O49 | 122.2° | 142.5° |
| O30 | C29 | C48 | C28 | 120.6° | 118.9° |
| O30 | C29 | C48 | H18 | 121.5° | 118.9° |
| O30 | C29 | C28 | H18 | 124.4° | 122.3° |
| O30 | C29 | C28 | O27 | 91.5° | 68.0° |
| O30 | C29 | C28 | H16 | 28.1° | 172.1° |
| O30 | C29 | C28 | H17 | 148.9° | 52.0° |
| C29 | O30 | C31 | H19 | 79.3° | 78.3° |
| O30 | C29 | C48 | H23 | 119.1° | 94.7° |
| C01 | C02 | C13 | H4 | 118.8° | 120.0° |
| C01 | C02 | C13 | C57 | 124.9° | 69.9° |
| C01 | C02 | C13 | C14 | 56.3° | 109.8° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O49 | C48 | C29 | H23 | 118.7° | 122.7° |
| O49 | C48 | C29 | C28 | 117.2° | 98.6° |
| O49 | C48 | C29 | H18 | 0.8° | 23.7° |
| O49 | C48 | C42 | H22 | 143.4° | 122.8° |
| C48 | C29 | C28 | H18 | 117.3° | 122.2° |
| C48 | C29 | C28 | O27 | 26.9° | 176.5° |
| C48 | C29 | C28 | H16 | 146.5° | 56.6° |
| C48 | C29 | C28 | H17 | 92.8° | 63.5° |
| C29 | C48 | C42 | H22 | 98.0° | 118.6° |
| C29 | C48 | O49 | H33 | 62.8° | 65.4° |
| C02 | C13 | C57 | C14 | 178.8° | 179.7° |
| C02 | C13 | C57 | C56 | 179.5° | 180.0° |
| C02 | C13 | C14 | C15 | 179.3° | 180.0° |
| C13 | C02 | C01 | H1 | 59.1° | 60.0° |
| C13 | C02 | C01 | H2 | 179.1° | 60.0° |
| C13 | C02 | C01 | H3 | 60.9° | 180.0° |
| C02 | C13 | C14 | H10 | 0.7° | 0.1° |
| C02 | C13 | C57 | H27 | 0.5° | 0.0° |
| C29 | C28 | O27 | H16 | 119.6° | 119.9° |
| C29 | C28 | O27 | H17 | 119.6° | 120.0° |
| C29 | C28 | O27 | P25 | 146.5° | 180.0° |
| C29 | C28 | H16 | H17 | 121.2° | 120.1° |
| C28 | C29 | C48 | H23 | 1.6° | 24.2° |
| C13 | C57 | C56 | H27 | 180.0° | 180.0° |
| C57 | C13 | C14 | C15 | 0.5° | 0.3° |
| C13 | C57 | C56 | N16 | 0.8° | 0.0° |
| C57 | C13 | C02 | H4 | 116.3° | 170.1° |
| C57 | C13 | C14 | H10 | 179.5° | 179.7° |
| C13 | C57 | C56 | H26 | 179.2° | 179.7° |
| C14 | C13 | C57 | C56 | 0.7° | 0.3° |
| C13 | C14 | C15 | H10 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 0.4° | 0.1° |
| C14 | C13 | C02 | H4 | 62.5° | 10.2° |
| C13 | C14 | C15 | H11 | 179.6° | 180.0° |
| C14 | C13 | C57 | H27 | 179.3° | 179.7° |
| C28 | O27 | P25 | O26 | 150.9° | 55.0° |
| C28 | O27 | P25 | O50 | 87.0° | 65.0° |
| C28 | O27 | P25 | O24 | 32.8° | 175.0° |
| O27 | C28 | H16 | H17 | 121.1° | 120.0° |
| O27 | C28 | C29 | H18 | 144.1° | 54.3° |
| O27 | P25 | O26 | O50 | 121.2° | 120.0° |
| O27 | P25 | O26 | O24 | 117.0° | 120.0° |
| O27 | P25 | O50 | O24 | 119.5° | 120.0° |
| O27 | P25 | O24 | P22 | 177.3° | 160.0° |
| P25 | O27 | C28 | H16 | 93.9° | 60.1° |
| P25 | O27 | C28 | H17 | 26.9° | 60.0° |
| O27 | P25 | O50 | H34 | 118.1° | 60.0° |
| C57 | C56 | N16 | H26 | 180.0° | 179.7° |
| C57 | C56 | N16 | C15 | 0.7° | 0.3° |
| C57 | C56 | N16 | C17 | 179.6° | 180.0° |
| C14 | C15 | N16 | C56 | 0.5° | 0.2° |
| C14 | C15 | N16 | H11 | 180.0° | 179.9° |
| C14 | C15 | N16 | C17 | 179.4° | 180.0° |
| O26 | P25 | O50 | O24 | 122.5° | 120.0° |
| O26 | P25 | O24 | P22 | 67.5° | 39.9° |
| O26 | P25 | O50 | H34 | 0.0° | 180.0° |
| O50 | P25 | O24 | P22 | 56.3° | 80.0° |
| P25 | O24 | P22 | O23 | 13.9° | 45.0° |
| P25 | O24 | P22 | O51 | 108.3° | 75.0° |
| P25 | O24 | P22 | O21 | 133.3° | 165.0° |
| O24 | P25 | O50 | H34 | 122.4° | 60.0° |
| C56 | N16 | C15 | C17 | 178.8° | 179.7° |
| C56 | N16 | C17 | C54 | 51.9° | 79.8° |
| C56 | N16 | C17 | O18 | 171.4° | 34.4° |
| C56 | N16 | C15 | H11 | 179.5° | 179.7° |
| C56 | N16 | C17 | H12 | 64.9° | 157.3° |
| N16 | C56 | C57 | H27 | 179.2° | 179.9° |
| C15 | N16 | C17 | C54 | 129.2° | 100.0° |
| C15 | N16 | C17 | O18 | 9.8° | 145.9° |
| N16 | C15 | C14 | H10 | 179.5° | 180.0° |
| C15 | N16 | C17 | H12 | 113.9° | 22.9° |
| C15 | N16 | C56 | H26 | 179.3° | 180.0° |
| N16 | C17 | C54 | O18 | 123.4° | 118.6° |
| N16 | C17 | C54 | H12 | 118.4° | 123.0° |
| N16 | C17 | O18 | H12 | 122.6° | 123.0° |
| N16 | C17 | C54 | O55 | 110.7° | 86.3° |
| N16 | C17 | C54 | C52 | 124.6° | 155.5° |
| N16 | C17 | O18 | C19 | 106.5° | 158.5° |
| C17 | N16 | C15 | H11 | 0.6° | 0.0° |
| N16 | C17 | C54 | H25 | 3.9° | 37.4° |
| C17 | N16 | C56 | H26 | 0.5° | 0.3° |
| O24 | P22 | O23 | O51 | 120.6° | 119.9° |
| O24 | P22 | O23 | O21 | 115.7° | 120.0° |
| O24 | P22 | O51 | O21 | 114.2° | 120.0° |
| O24 | P22 | O21 | C20 | 69.7° | 175.0° |
| O24 | P22 | O51 | H35 | 122.5° | 60.0° |
| C54 | C17 | O18 | H12 | 115.1° | 118.5° |
| C17 | C54 | O55 | C52 | 120.9° | 112.7° |
| C17 | C54 | O55 | H25 | 113.5° | 123.7° |
| C17 | C54 | C52 | H25 | 117.4° | 118.2° |
| C54 | C17 | O18 | C19 | 15.9° | 40.0° |
| C17 | C54 | C52 | C19 | 16.6° | 20.8° |
| C17 | C54 | C52 | O53 | 101.2° | 97.8° |
| C17 | C54 | C52 | H24 | 133.8° | 139.6° |
| C17 | C54 | O55 | H37 | 180.0° | 179.9° |
| O18 | C17 | C54 | O55 | 125.8° | 155.2° |
| O18 | C17 | C54 | C52 | 1.1° | 37.0° |
| C17 | O18 | C19 | C20 | 94.8° | 146.0° |
| C17 | O18 | C19 | C52 | 25.4° | 26.5° |
| C17 | O18 | C19 | H13 | 141.7° | 92.9° |
| O18 | C17 | C54 | H25 | 119.6° | 81.2° |
| O23 | P22 | O51 | O21 | 123.4° | 120.1° |
| O23 | P22 | O21 | C20 | 170.4° | 55.0° |
| O23 | P22 | O51 | H35 | 0.0° | 180.0° |
| O51 | P22 | O21 | C20 | 46.8° | 65.1° |
| P22 | O21 | C20 | C19 | 177.7° | 180.0° |
| P22 | O21 | C20 | H14 | 63.2° | 60.0° |
| P22 | O21 | C20 | H15 | 58.5° | 60.0° |
| O21 | P22 | O51 | H35 | 123.3° | 59.9° |
| O55 | C54 | C52 | H25 | 123.8° | 123.6° |
| O55 | C54 | C52 | C19 | 135.4° | 139.1° |
| O55 | C54 | C52 | O53 | 17.6° | 20.4° |
| O55 | C54 | C17 | H12 | 7.6° | 36.7° |
| O55 | C54 | C52 | H24 | 107.4° | 102.2° |
| C54 | C52 | C19 | O18 | 25.7° | 2.0° |
| C54 | C52 | C19 | C20 | 94.9° | 121.6° |
| C54 | C52 | C19 | O53 | 123.1° | 118.6° |
| C54 | C52 | C19 | H24 | 120.4° | 118.8° |
| C54 | C52 | O53 | H24 | 127.0° | 122.7° |
| C52 | C54 | C17 | H12 | 117.0° | 81.5° |
| C54 | C52 | C19 | H13 | 142.7° | 117.4° |
| C54 | C52 | O53 | H36 | 180.0° | 65.3° |
| C52 | C54 | O55 | H37 | 59.1° | 67.4° |
| O18 | C19 | C20 | O21 | 63.5° | 67.1° |
| O18 | C19 | C20 | C52 | 115.7° | 118.0° |
| O18 | C19 | C20 | H13 | 123.0° | 121.1° |
| O18 | C19 | C52 | H13 | 117.0° | 119.4° |
| O18 | C19 | C52 | O53 | 97.4° | 120.6° |
| C19 | O18 | C17 | H12 | 131.0° | 78.4° |
| O18 | C19 | C20 | H14 | 55.7° | 172.9° |
| O18 | C19 | C20 | H15 | 177.4° | 53.0° |
| O18 | C19 | C52 | H24 | 146.1° | 116.7° |
| O21 | C20 | C19 | H14 | 119.1° | 120.0° |
| O21 | C20 | C19 | H15 | 119.2° | 120.0° |
| O21 | C20 | C19 | C52 | 179.2° | 175.0° |
| O21 | C20 | C19 | H13 | 59.5° | 54.0° |
| O21 | C20 | H14 | H15 | 122.4° | 120.1° |
| C20 | C19 | C52 | H13 | 122.4° | 121.0° |
| C20 | C19 | C52 | O53 | 142.0° | 119.7° |
| C19 | C20 | H14 | H15 | 122.4° | 120.0° |
| C20 | C19 | C52 | H24 | 25.5° | 2.9° |
| C19 | C52 | O53 | H24 | 116.0° | 122.6° |
| C52 | C19 | C20 | H14 | 60.0° | 55.0° |
| C52 | C19 | C20 | H15 | 61.7° | 65.0° |
| C19 | C52 | C54 | H25 | 100.8° | 97.3° |
| C19 | C52 | O53 | H36 | 63.0° | 180.0° |
| O53 | C52 | C19 | H13 | 19.5° | 1.2° |
| O53 | C52 | C54 | H25 | 141.3° | 144.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.3° | 180.0° |
| H2 | C01 | C02 | H4 | 60.7° | 60.0° |
| H3 | C01 | C02 | H4 | 179.3° | 60.0° |
| H5 | C04 | H6 | H7 | 120.0° | 119.9° |
| H8 | C07 | N06 | H28 | 41.0° | 120.1° |
| H9 | C07 | N06 | H28 | 161.4° | 120.0° |
| H10 | C14 | C15 | H11 | 0.4° | 0.1° |
| H12 | C17 | C54 | H25 | 122.2° | 160.3° |
| H13 | C19 | C20 | H14 | 178.6° | 66.0° |
| H13 | C19 | C20 | H15 | 59.7° | 174.1° |
| H13 | C19 | C52 | H24 | 96.9° | 123.8° |
| H16 | C28 | C29 | H18 | 96.3° | 65.6° |
| H17 | C28 | C29 | H18 | 24.5° | 174.3° |
| H18 | C29 | C48 | H23 | 119.5° | 146.4° |
| H19 | C31 | C42 | H22 | 157.2° | 146.5° |
| H22 | C42 | C48 | H23 | 20.1° | 0.0° |
| H23 | C48 | O49 | H33 | 54.7° | 57.3° |
| H24 | C52 | C54 | H25 | 16.4° | 21.4° |
| H24 | C52 | O53 | H36 | 53.0° | 57.4° |
| H25 | C54 | O55 | H37 | 66.5° | 56.3° |
| H26 | C56 | C57 | H27 | 0.8° | 0.3° |
