BGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C1 | sing | 1.53Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C2 | N7 | sing | 1.47Å | 1.47Å | |
| C13 | N7 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| N7 | C9 | sing | 1.47Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| N11 | C20 | sing | 1.47Å | 1.49Å | |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C24 | N26 | sing | 1.47Å | 1.48Å | |
| N28 | N26 | sing | 1.40Å | 1.37Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.34Å | Aromatic |
| C49 | C48 | doub | 1.38Å | 1.37Å | Aromatic |
| C49 | C50 | sing | 1.38Å | 1.38Å | Aromatic |
| C48 | C46 | sing | 1.39Å | 1.39Å | Aromatic |
| N26 | C31 | sing | 1.35Å | 1.36Å | Aromatic |
| CL59 | C50 | sing | 1.74Å | 1.72Å | |
| C50 | C51 | doub | 1.40Å | 1.39Å | Aromatic |
| C46 | C29 | sing | 1.48Å | 1.48Å | |
| C46 | C52 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C51 | C52 | sing | 1.40Å | 1.39Å | Aromatic |
| C51 | C61 | sing | 1.43Å | 1.43Å | |
| C61 | C63 | trip | 1.17Å | 1.20Å | |
| C31 | C30 | doub | 1.36Å | 1.36Å | Aromatic |
| C31 | C37 | sing | 1.51Å | 1.50Å | |
| C71 | C70 | doub | 1.38Å | 1.39Å | Aromatic |
| C71 | C65 | sing | 1.40Å | 1.40Å | Aromatic |
| C63 | C65 | sing | 1.43Å | 1.44Å | |
| C30 | C40 | sing | 1.51Å | 1.48Å | |
| C70 | C69 | sing | 1.38Å | 1.39Å | Aromatic |
| C65 | C67 | doub | 1.40Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| CL97 | C88 | sing | 1.74Å | 1.76Å | |
| C69 | C78 | sing | 1.51Å | 1.52Å | |
| C69 | C68 | doub | 1.38Å | 1.39Å | Aromatic |
| C67 | C68 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | N39 | sing | 1.47Å | 1.47Å | |
| C88 | C89 | doub | 1.38Å | 1.38Å | Aromatic |
| C88 | C87 | sing | 1.38Å | 1.38Å | Aromatic |
| C78 | N80 | sing | 1.47Å | 1.48Å | |
| C89 | C90 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | N39 | sing | 1.47Å | 1.46Å | |
| C87 | C86 | doub | 1.38Å | 1.39Å | Aromatic |
| N39 | S99 | sing | 1.66Å | 1.63Å | |
| C90 | C84 | doub | 1.38Å | 1.39Å | Aromatic |
| C86 | C84 | sing | 1.38Å | 1.39Å | Aromatic |
| C84 | C82 | sing | 1.51Å | 1.52Å | |
| N80 | C82 | sing | 1.47Å | 1.49Å | |
| S99 | O15 | doub | 1.42Å | 1.43Å | |
| S99 | O13 | doub | 1.42Å | 1.43Å | |
| S99 | C91 | sing | 1.81Å | 1.75Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C37 | H21 | sing | 1.09Å | 1.10Å | |
| C38 | H22 | sing | 1.09Å | 1.10Å | |
| C38 | H23 | sing | 1.09Å | 1.10Å | |
| C40 | H24 | sing | 1.09Å | 1.10Å | |
| C40 | H25 | sing | 1.09Å | 1.10Å | |
| C48 | H26 | sing | 1.08Å | 1.08Å | |
| C49 | H27 | sing | 1.08Å | 1.08Å | |
| C52 | H28 | sing | 1.08Å | 1.08Å | |
| C67 | H29 | sing | 1.08Å | 1.08Å | |
| C68 | H30 | sing | 1.08Å | 1.08Å | |
| C70 | H31 | sing | 1.08Å | 1.08Å | |
| C71 | H32 | sing | 1.08Å | 1.08Å | |
| C78 | H33 | sing | 1.09Å | 1.10Å | |
| C78 | H34 | sing | 1.09Å | 1.10Å | |
| C82 | H35 | sing | 1.09Å | 1.10Å | |
| C82 | H36 | sing | 1.09Å | 1.10Å | |
| C86 | H37 | sing | 1.08Å | 1.08Å | |
| C87 | H38 | sing | 1.08Å | 1.08Å | |
| C89 | H39 | sing | 1.08Å | 1.08Å | |
| C90 | H40 | sing | 1.08Å | 1.08Å | |
| C91 | H41 | sing | 1.09Å | 1.10Å | |
| C91 | H42 | sing | 1.09Å | 1.10Å | |
| C91 | H43 | sing | 1.09Å | 1.10Å | |
| N80 | H46 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C3 | C2 | 59.9° | 60.0° |
| C3 | C1 | C2 | 60.0° | 60.0° |
| C3 | C1 | H1 | 120.0° | 117.5° |
| C3 | C1 | H2 | 120.0° | 117.5° |
| C1 | C3 | H4 | 120.0° | 117.5° |
| C1 | C3 | H5 | 120.0° | 117.5° |
| C3 | C2 | C1 | 60.1° | 60.0° |
| C3 | C2 | N7 | 117.4° | 117.5° |
| C3 | C2 | H3 | 116.6° | 117.5° |
| C2 | C3 | H4 | 120.0° | 117.5° |
| C2 | C3 | H5 | 120.0° | 117.5° |
| C1 | C2 | N7 | 116.9° | 117.5° |
| C2 | C1 | H1 | 120.0° | 117.5° |
| C2 | C1 | H2 | 120.0° | 117.5° |
| C1 | C2 | H3 | 116.6° | 117.5° |
| C2 | N7 | C13 | 113.7° | 111.0° |
| C2 | N7 | C9 | 113.1° | 111.0° |
| N7 | C2 | H3 | 117.1° | 115.5° |
| N7 | C13 | C12 | 111.6° | 109.3° |
| C13 | N7 | C9 | 110.9° | 110.9° |
| N7 | C13 | H10 | 108.9° | 109.5° |
| N7 | C13 | H11 | 109.0° | 109.5° |
| C13 | C12 | N11 | 110.5° | 109.3° |
| C13 | C12 | H8 | 109.2° | 109.5° |
| C13 | C12 | H9 | 109.2° | 109.5° |
| C12 | C13 | H10 | 108.9° | 109.5° |
| C12 | C13 | H11 | 108.9° | 109.5° |
| N7 | C9 | C10 | 110.8° | 109.3° |
| N7 | C9 | H6 | 109.1° | 109.5° |
| N7 | C9 | H7 | 109.1° | 109.5° |
| C9 | C10 | N11 | 109.9° | 109.4° |
| C10 | C9 | H6 | 109.1° | 109.5° |
| C10 | C9 | H7 | 109.2° | 109.5° |
| C9 | C10 | H16 | 109.3° | 109.5° |
| C9 | C10 | H17 | 109.4° | 109.5° |
| C12 | N11 | C10 | 108.7° | 110.9° |
| C12 | N11 | C20 | 113.0° | 111.0° |
| N11 | C12 | H8 | 109.2° | 109.5° |
| N11 | C12 | H9 | 109.2° | 109.5° |
| C10 | N11 | C20 | 113.3° | 111.0° |
| N11 | C10 | H16 | 109.4° | 109.5° |
| N11 | C10 | H17 | 109.4° | 109.5° |
| N11 | C20 | C22 | 116.6° | 109.5° |
| N11 | C20 | H12 | 107.7° | 109.5° |
| N11 | C20 | H13 | 107.7° | 109.5° |
| C20 | C22 | C24 | 110.6° | 109.5° |
| C22 | C20 | H12 | 107.6° | 109.5° |
| C22 | C20 | H13 | 107.7° | 109.4° |
| C20 | C22 | H14 | 109.2° | 109.5° |
| C20 | C22 | H15 | 109.2° | 109.5° |
| C22 | C24 | N26 | 112.4° | 109.5° |
| C24 | C22 | H14 | 109.2° | 109.5° |
| C24 | C22 | H15 | 109.2° | 109.5° |
| C22 | C24 | H18 | 108.7° | 109.5° |
| C22 | C24 | H19 | 108.7° | 109.5° |
| C24 | N26 | N28 | 119.0° | 126.0° |
| C24 | N26 | C31 | 129.0° | 125.9° |
| N26 | C24 | H18 | 108.7° | 109.5° |
| N26 | C24 | H19 | 108.8° | 109.4° |
| N26 | N28 | C29 | 104.2° | 108.2° |
| N28 | N26 | C31 | 112.0° | 108.1° |
| N28 | C29 | C46 | 119.3° | 126.2° |
| N28 | C29 | C30 | 111.1° | 107.7° |
| C48 | C49 | C50 | 119.7° | 120.2° |
| C49 | C48 | C46 | 120.3° | 120.3° |
| C49 | C48 | H26 | 119.8° | 119.9° |
| C48 | C49 | H27 | 120.2° | 119.9° |
| C49 | C50 | CL59 | 119.6° | 120.0° |
| C49 | C50 | C51 | 121.7° | 120.1° |
| C50 | C49 | H27 | 120.2° | 119.8° |
| C48 | C46 | C29 | 120.9° | 120.1° |
| C48 | C46 | C52 | 119.4° | 119.9° |
| C46 | C48 | H26 | 119.8° | 119.9° |
| N26 | C31 | C30 | 107.6° | 107.9° |
| N26 | C31 | C37 | 127.3° | 127.7° |
| CL59 | C50 | C51 | 118.7° | 120.0° |
| C50 | C51 | C52 | 118.0° | 119.8° |
| C50 | C51 | C61 | 121.1° | 120.1° |
| C29 | C46 | C52 | 119.8° | 120.0° |
| C46 | C29 | C30 | 129.6° | 126.1° |
| C46 | C52 | C51 | 120.9° | 119.7° |
| C46 | C52 | H28 | 119.6° | 120.1° |
| C29 | C30 | C31 | 105.2° | 108.1° |
| C29 | C30 | C40 | 132.2° | 128.0° |
| C52 | C51 | C61 | 120.9° | 120.1° |
| C51 | C52 | H28 | 119.5° | 120.2° |
| C51 | C61 | C63 | 174.9° | 180.0° |
| C61 | C63 | C65 | 177.7° | 180.0° |
| C30 | C31 | C37 | 125.1° | 124.5° |
| C31 | C30 | C40 | 122.6° | 123.9° |
| C31 | C37 | C38 | 108.9° | 108.8° |
| C31 | C37 | H20 | 109.6° | 109.6° |
| C31 | C37 | H21 | 109.6° | 109.6° |
| C70 | C71 | C65 | 120.1° | 119.8° |
| C71 | C70 | C69 | 121.0° | 120.2° |
| C71 | C70 | H31 | 119.5° | 119.9° |
| C70 | C71 | H32 | 120.0° | 120.1° |
| C71 | C65 | C63 | 120.6° | 120.2° |
| C71 | C65 | C67 | 119.0° | 119.7° |
| C65 | C71 | H32 | 119.9° | 120.1° |
| C63 | C65 | C67 | 120.4° | 120.1° |
| C30 | C40 | N39 | 105.5° | 107.2° |
| C30 | C40 | H24 | 110.4° | 109.9° |
| C30 | C40 | H25 | 110.4° | 109.9° |
| C70 | C69 | C78 | 121.4° | 119.8° |
| C70 | C69 | C68 | 118.2° | 120.3° |
| C69 | C70 | H31 | 119.5° | 120.0° |
| C65 | C67 | C68 | 120.3° | 119.8° |
| C65 | C67 | H29 | 119.8° | 120.1° |
| C37 | C38 | N39 | 109.4° | 109.1° |
| C38 | C37 | H20 | 109.6° | 109.6° |
| C38 | C37 | H21 | 109.6° | 109.6° |
| C37 | C38 | H22 | 109.5° | 109.5° |
| C37 | C38 | H23 | 109.5° | 109.5° |
| CL97 | C88 | C89 | 119.4° | 120.0° |
| CL97 | C88 | C87 | 119.4° | 120.0° |
| C78 | C69 | C68 | 120.4° | 119.8° |
| C69 | C78 | N80 | 112.0° | 109.5° |
| C69 | C78 | H33 | 108.8° | 109.5° |
| C69 | C78 | H34 | 108.8° | 109.5° |
| C69 | C68 | C67 | 121.4° | 120.2° |
| C69 | C68 | H30 | 119.3° | 119.9° |
| C68 | C67 | H29 | 119.8° | 120.1° |
| C67 | C68 | H30 | 119.3° | 119.9° |
| C40 | N39 | C38 | 114.1° | 118.4° |
| C40 | N39 | S99 | 126.2° | 120.9° |
| N39 | C40 | H24 | 110.4° | 109.9° |
| N39 | C40 | H25 | 110.5° | 109.9° |
| C89 | C88 | C87 | 121.2° | 119.9° |
| C88 | C89 | C90 | 119.2° | 120.0° |
| C88 | C89 | H39 | 120.4° | 120.0° |
| C88 | C87 | C86 | 119.0° | 120.0° |
| C88 | C87 | H38 | 120.5° | 120.0° |
| C78 | N80 | C82 | 112.7° | 111.0° |
| N80 | C78 | H33 | 108.8° | 109.4° |
| N80 | C78 | H34 | 108.8° | 109.4° |
| C78 | N80 | H46 | 108.6° | 111.0° |
| C89 | C90 | C84 | 121.1° | 120.0° |
| C90 | C89 | H39 | 120.4° | 120.0° |
| C89 | C90 | H40 | 119.5° | 120.0° |
| C38 | N39 | S99 | 117.3° | 120.8° |
| N39 | C38 | H22 | 109.5° | 109.6° |
| N39 | C38 | H23 | 109.5° | 109.5° |
| C87 | C86 | C84 | 121.1° | 120.0° |
| C87 | C86 | H37 | 119.5° | 120.0° |
| C86 | C87 | H38 | 120.5° | 120.0° |
| N39 | S99 | O15 | 106.5° | 104.3° |
| N39 | S99 | O13 | 106.7° | 104.3° |
| N39 | S99 | C91 | 107.5° | 104.5° |
| C90 | C84 | C86 | 118.4° | 120.1° |
| C90 | C84 | C82 | 120.8° | 119.9° |
| C84 | C90 | H40 | 119.4° | 120.0° |
| C86 | C84 | C82 | 120.9° | 120.0° |
| C84 | C86 | H37 | 119.4° | 120.0° |
| C84 | C82 | N80 | 112.7° | 109.5° |
| C84 | C82 | H35 | 108.7° | 109.5° |
| C84 | C82 | H36 | 108.6° | 109.4° |
| N80 | C82 | H35 | 108.6° | 109.5° |
| N80 | C82 | H36 | 108.7° | 109.5° |
| C82 | N80 | H46 | 108.6° | 111.0° |
| O15 | S99 | O13 | 118.4° | 121.0° |
| O15 | S99 | C91 | 108.6° | 110.5° |
| O13 | S99 | C91 | 108.6° | 110.6° |
| S99 | C91 | H41 | 109.5° | 109.5° |
| S99 | C91 | H42 | 109.5° | 109.5° |
| S99 | C91 | H43 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 115.5° |
| H4 | C3 | H5 | 109.5° | 115.6° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.4° | 109.5° |
| H20 | C37 | H21 | 109.5° | 109.7° |
| H22 | C38 | H23 | 109.5° | 109.6° |
| H24 | C40 | H25 | 109.5° | 110.0° |
| H33 | C78 | H34 | 109.5° | 109.5° |
| H35 | C82 | H36 | 109.5° | 109.5° |
| H41 | C91 | H42 | 109.5° | 109.5° |
| H41 | C91 | H43 | 109.5° | 109.4° |
| H42 | C91 | H43 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C3 | C2 | H4 | 109.4° | 107.5° |
| C1 | C3 | C2 | H5 | 109.5° | 107.5° |
| C3 | C1 | C2 | H1 | 109.5° | 107.5° |
| C3 | C1 | C2 | H2 | 109.5° | 107.5° |
| C1 | C3 | C2 | N7 | 106.9° | 107.5° |
| C3 | C1 | H1 | H2 | 144.7° | 145.7° |
| C1 | C3 | C2 | H3 | 106.9° | 107.5° |
| C1 | C3 | H4 | H5 | 144.8° | 145.8° |
| C3 | C2 | N7 | H3 | 146.1° | 145.7° |
| C3 | C2 | N7 | C13 | 15.8° | 121.4° |
| C3 | C2 | N7 | C9 | 111.9° | 2.4° |
| C2 | C3 | H4 | H5 | 144.8° | 145.6° |
| C1 | C2 | N7 | H3 | 145.5° | 145.7° |
| C1 | C2 | N7 | C13 | 84.3° | 170.0° |
| C1 | C2 | N7 | C9 | 43.4° | 66.2° |
| C2 | C1 | H1 | H2 | 144.8° | 145.6° |
| C2 | N7 | C13 | C9 | 128.8° | 123.9° |
| C2 | N7 | C13 | C12 | 175.3° | 176.8° |
| C2 | N7 | C9 | C10 | 175.4° | 176.8° |
| N7 | C2 | C1 | H1 | 143.0° | 0.1° |
| N7 | C2 | C1 | H2 | 1.9° | 145.0° |
| N7 | C2 | C3 | H4 | 2.5° | 0.0° |
| N7 | C2 | C3 | H5 | 143.6° | 145.0° |
| C2 | N7 | C9 | H6 | 64.4° | 63.2° |
| C2 | N7 | C9 | H7 | 55.2° | 56.8° |
| C2 | N7 | C13 | H10 | 64.3° | 56.9° |
| C2 | N7 | C13 | H11 | 55.0° | 63.2° |
| N7 | C13 | C12 | H10 | 120.3° | 119.9° |
| N7 | C13 | C12 | H11 | 120.3° | 120.0° |
| C13 | N7 | C9 | C10 | 46.2° | 59.3° |
| N7 | C13 | C12 | N11 | 3.7° | 58.4° |
| C13 | N7 | C2 | H3 | 130.3° | 24.3° |
| C13 | N7 | C9 | H6 | 166.4° | 60.6° |
| C13 | N7 | C9 | H7 | 74.0° | 179.3° |
| N7 | C13 | C12 | H8 | 123.8° | 178.4° |
| N7 | C13 | C12 | H9 | 116.5° | 61.5° |
| N7 | C13 | H10 | H11 | 119.0° | 120.1° |
| C12 | C13 | N7 | C9 | 55.8° | 59.4° |
| C13 | C12 | N11 | H8 | 120.2° | 120.0° |
| C13 | C12 | N11 | H9 | 120.2° | 120.0° |
| C13 | C12 | N11 | C10 | 57.5° | 59.3° |
| C13 | C12 | N11 | C20 | 175.8° | 64.6° |
| C13 | C12 | H8 | H9 | 119.6° | 120.1° |
| C12 | C13 | H10 | H11 | 119.0° | 120.1° |
| N7 | C9 | C10 | H6 | 120.2° | 119.9° |
| N7 | C9 | C10 | H7 | 120.2° | 120.0° |
| N7 | C9 | C10 | N11 | 13.4° | 58.4° |
| C9 | N7 | C2 | H3 | 102.1° | 148.1° |
| N7 | C9 | H6 | H7 | 119.4° | 120.1° |
| C9 | N7 | C13 | H10 | 64.5° | 179.3° |
| C9 | N7 | C13 | H11 | 176.2° | 60.6° |
| N7 | C9 | C10 | H16 | 133.5° | 61.6° |
| N7 | C9 | C10 | H17 | 106.7° | 178.4° |
| C9 | C10 | N11 | C12 | 67.1° | 59.3° |
| C9 | C10 | N11 | H16 | 120.0° | 120.0° |
| C9 | C10 | N11 | H17 | 120.1° | 120.0° |
| C9 | C10 | N11 | C20 | 166.4° | 64.6° |
| C10 | C9 | H6 | H7 | 119.4° | 120.1° |
| C9 | C10 | H16 | H17 | 119.8° | 120.0° |
| C12 | N11 | C10 | C20 | 126.5° | 123.9° |
| C12 | N11 | C20 | C22 | 60.4° | 170.0° |
| N11 | C12 | H8 | H9 | 119.5° | 120.0° |
| N11 | C12 | C13 | H10 | 116.6° | 178.3° |
| N11 | C12 | C13 | H11 | 124.0° | 61.6° |
| C12 | N11 | C20 | H12 | 60.6° | 50.0° |
| C12 | N11 | C20 | H13 | 178.6° | 70.1° |
| C12 | N11 | C10 | H16 | 172.9° | 60.6° |
| C12 | N11 | C10 | H17 | 53.0° | 179.3° |
| C10 | N11 | C20 | C22 | 63.8° | 66.2° |
| N11 | C10 | C9 | H6 | 106.8° | 61.5° |
| N11 | C10 | C9 | H7 | 133.6° | 178.4° |
| C10 | N11 | C12 | H8 | 62.6° | 179.3° |
| C10 | N11 | C12 | H9 | 177.7° | 60.7° |
| C10 | N11 | C20 | H12 | 175.2° | 173.8° |
| C10 | N11 | C20 | H13 | 57.2° | 53.7° |
| N11 | C10 | H16 | H17 | 119.8° | 120.1° |
| N11 | C20 | C22 | H12 | 121.1° | 120.1° |
| N11 | C20 | C22 | H13 | 121.0° | 119.9° |
| N11 | C20 | C22 | C24 | 168.0° | 180.0° |
| C20 | N11 | C12 | H8 | 64.0° | 55.4° |
| C20 | N11 | C12 | H9 | 55.7° | 175.4° |
| N11 | C20 | H12 | H13 | 116.8° | 120.0° |
| N11 | C20 | C22 | H14 | 47.8° | 60.0° |
| N11 | C20 | C22 | H15 | 71.9° | 60.0° |
| C20 | N11 | C10 | H16 | 46.4° | 175.5° |
| C20 | N11 | C10 | H17 | 73.5° | 55.4° |
| C20 | C22 | C24 | H14 | 120.2° | 120.0° |
| C20 | C22 | C24 | H15 | 120.2° | 120.0° |
| C20 | C22 | C24 | N26 | 53.9° | 180.0° |
| C22 | C20 | H12 | H13 | 116.8° | 119.9° |
| C20 | C22 | H14 | H15 | 119.5° | 120.0° |
| C20 | C22 | C24 | H18 | 66.6° | 60.0° |
| C20 | C22 | C24 | H19 | 174.3° | 60.0° |
| C22 | C24 | N26 | H18 | 120.4° | 120.0° |
| C22 | C24 | N26 | H19 | 120.4° | 120.0° |
| C22 | C24 | N26 | N28 | 63.1° | 90.3° |
| C22 | C24 | N26 | C31 | 117.4° | 90.0° |
| C24 | C22 | C20 | H12 | 71.0° | 60.0° |
| C24 | C22 | C20 | H13 | 46.9° | 60.0° |
| C24 | C22 | H14 | H15 | 119.5° | 120.0° |
| C22 | C24 | H18 | H19 | 118.7° | 120.0° |
| C24 | N26 | N28 | C31 | 179.6° | 179.8° |
| C24 | N26 | N28 | C29 | 179.9° | 179.9° |
| C24 | N26 | C31 | C30 | 180.0° | 179.8° |
| C24 | N26 | C31 | C37 | 0.3° | 0.2° |
| N26 | C24 | C22 | H14 | 174.0° | 60.0° |
| N26 | C24 | C22 | H15 | 66.3° | 60.0° |
| N26 | C24 | H18 | H19 | 118.7° | 120.0° |
| N26 | N28 | C29 | C46 | 179.7° | 179.9° |
| N26 | N28 | C29 | C30 | 0.0° | 0.4° |
| N28 | N26 | C31 | C30 | 0.5° | 0.0° |
| N28 | N26 | C31 | C37 | 179.9° | 180.0° |
| N28 | N26 | C24 | H18 | 176.5° | 149.7° |
| N28 | N26 | C24 | H19 | 57.4° | 29.7° |
| N28 | C29 | C46 | C48 | 48.0° | 145.6° |
| C29 | N28 | N26 | C31 | 0.3° | 0.3° |
| N28 | C29 | C46 | C30 | 179.6° | 179.6° |
| N28 | C29 | C46 | C52 | 132.1° | 34.6° |
| N28 | C29 | C30 | C31 | 0.3° | 0.4° |
| N28 | C29 | C30 | C40 | 179.7° | 179.4° |
| C48 | C49 | C50 | H27 | 180.0° | 180.0° |
| C49 | C48 | C46 | H26 | 180.0° | 179.9° |
| C48 | C49 | C50 | CL59 | 179.9° | 180.0° |
| C48 | C49 | C50 | C51 | 0.1° | 0.0° |
| C49 | C48 | C46 | C29 | 180.0° | 180.0° |
| C49 | C48 | C46 | C52 | 0.0° | 0.3° |
| C50 | C49 | C48 | C46 | 0.0° | 0.1° |
| C49 | C50 | CL59 | C51 | 180.0° | 179.9° |
| C49 | C50 | C51 | C52 | 0.1° | 0.2° |
| C49 | C50 | C51 | C61 | 179.8° | 179.9° |
| C50 | C49 | C48 | H26 | 180.0° | 180.0° |
| C48 | C46 | C29 | C52 | 179.9° | 179.7° |
| C48 | C46 | C29 | C30 | 132.5° | 34.7° |
| C48 | C46 | C52 | C51 | 0.0° | 0.5° |
| C46 | C48 | C49 | H27 | 180.0° | 179.9° |
| C48 | C46 | C52 | H28 | 180.0° | 179.7° |
| N26 | C31 | C30 | C29 | 0.5° | 0.2° |
| N26 | C31 | C30 | C37 | 179.7° | 180.0° |
| N26 | C31 | C30 | C40 | 179.9° | 179.6° |
| N26 | C31 | C37 | C38 | 171.7° | 162.1° |
| C31 | N26 | C24 | H18 | 3.1° | 30.1° |
| C31 | N26 | C24 | H19 | 122.2° | 150.0° |
| N26 | C31 | C37 | H20 | 51.8° | 78.1° |
| N26 | C31 | C37 | H21 | 68.3° | 42.3° |
| CL59 | C50 | C51 | C52 | 179.9° | 179.8° |
| CL59 | C50 | C51 | C61 | 0.2° | 0.0° |
| CL59 | C50 | C49 | H27 | 0.1° | 0.0° |
| C50 | C51 | C52 | C46 | 0.1° | 0.5° |
| C50 | C51 | C52 | C61 | 179.9° | 179.8° |
| C50 | C51 | C61 | C63 | 9.5° | 98.3° |
| C51 | C50 | C49 | H27 | 179.9° | 180.0° |
| C50 | C51 | C52 | H28 | 179.9° | 179.8° |
| C29 | C46 | C52 | C51 | 179.9° | 179.8° |
| C46 | C29 | C30 | C31 | 179.9° | 179.9° |
| C46 | C29 | C30 | C40 | 0.7° | 0.3° |
| C29 | C46 | C48 | H26 | 0.0° | 0.0° |
| C29 | C46 | C52 | H28 | 0.1° | 0.0° |
| C52 | C46 | C29 | C30 | 47.5° | 145.0° |
| C46 | C52 | C51 | H28 | 180.0° | 179.8° |
| C46 | C52 | C51 | C61 | 179.9° | 179.7° |
| C52 | C46 | C48 | H26 | 180.0° | 179.8° |
| C29 | C30 | C31 | C40 | 179.5° | 179.8° |
| C29 | C30 | C31 | C37 | 179.9° | 179.7° |
| C29 | C30 | C40 | N39 | 157.0° | 169.0° |
| C29 | C30 | C40 | H24 | 37.6° | 71.6° |
| C29 | C30 | C40 | H25 | 83.6° | 49.6° |
| C52 | C51 | C61 | C63 | 170.5° | 81.5° |
| C51 | C61 | C63 | C65 | 164.5° | 126.0° |
| C61 | C51 | C52 | H28 | 0.1° | 0.1° |
| C61 | C63 | C65 | C71 | 150.7° | 27.4° |
| C61 | C63 | C65 | C67 | 29.7° | 152.3° |
| C30 | C31 | C37 | C38 | 7.9° | 18.0° |
| C31 | C30 | C40 | N39 | 22.3° | 11.3° |
| C30 | C31 | C37 | H20 | 127.8° | 101.8° |
| C30 | C31 | C37 | H21 | 112.1° | 137.7° |
| C31 | C30 | C40 | H24 | 141.7° | 108.2° |
| C31 | C30 | C40 | H25 | 97.1° | 130.6° |
| C37 | C31 | C30 | C40 | 0.4° | 0.5° |
| C31 | C37 | C38 | H20 | 119.9° | 119.8° |
| C31 | C37 | C38 | H21 | 119.9° | 119.8° |
| C31 | C37 | C38 | N39 | 39.0° | 45.4° |
| C31 | C37 | H20 | H21 | 120.2° | 120.3° |
| C31 | C37 | C38 | H22 | 80.9° | 165.3° |
| C31 | C37 | C38 | H23 | 159.0° | 74.5° |
| C70 | C71 | C65 | H32 | 180.0° | 179.4° |
| C70 | C71 | C65 | C63 | 179.5° | 179.7° |
| C71 | C70 | C69 | H31 | 180.0° | 179.7° |
| C70 | C71 | C65 | C67 | 0.1° | 0.6° |
| C71 | C70 | C69 | C78 | 179.8° | 179.7° |
| C71 | C70 | C69 | C68 | 0.1° | 0.4° |
| C71 | C65 | C63 | C67 | 179.6° | 179.7° |
| C65 | C71 | C70 | C69 | 0.1° | 0.7° |
| C71 | C65 | C67 | C68 | 0.1° | 0.3° |
| C71 | C65 | C67 | H29 | 179.9° | 179.7° |
| C65 | C71 | C70 | H31 | 179.9° | 179.7° |
| C63 | C65 | C67 | C68 | 179.5° | 180.0° |
| C63 | C65 | C67 | H29 | 0.4° | 0.0° |
| C63 | C65 | C71 | H32 | 0.4° | 0.3° |
| C30 | C40 | N39 | H24 | 119.4° | 119.5° |
| C30 | C40 | N39 | H25 | 119.4° | 119.4° |
| C30 | C40 | N39 | C38 | 57.5° | 44.3° |
| C30 | C40 | N39 | S99 | 140.8° | 135.8° |
| C30 | C40 | H24 | H25 | 121.8° | 121.1° |
| C70 | C69 | C78 | C68 | 179.7° | 179.9° |
| C70 | C69 | C68 | C67 | 0.1° | 0.0° |
| C70 | C69 | C78 | N80 | 108.7° | 90.0° |
| C70 | C69 | C68 | H30 | 179.9° | 180.0° |
| C69 | C70 | C71 | H32 | 179.9° | 179.9° |
| C70 | C69 | C78 | H33 | 11.7° | 29.9° |
| C70 | C69 | C78 | H34 | 130.9° | 150.0° |
| C65 | C67 | C68 | C69 | 0.1° | 0.0° |
| C65 | C67 | C68 | H29 | 180.0° | 180.0° |
| C65 | C67 | C68 | H30 | 179.9° | 180.0° |
| C67 | C65 | C71 | H32 | 179.9° | 180.0° |
| C37 | C38 | N39 | C40 | 69.5° | 64.5° |
| C37 | C38 | N39 | H22 | 120.0° | 119.9° |
| C37 | C38 | N39 | H23 | 120.0° | 119.9° |
| C37 | C38 | N39 | S99 | 127.2° | 115.5° |
| C38 | C37 | H20 | H21 | 120.3° | 120.3° |
| C37 | C38 | H22 | H23 | 120.0° | 120.1° |
| CL97 | C88 | C89 | C87 | 180.0° | 179.7° |
| CL97 | C88 | C89 | C90 | 179.8° | 180.0° |
| CL97 | C88 | C87 | C86 | 179.9° | 179.7° |
| CL97 | C88 | C87 | H38 | 0.1° | 0.3° |
| CL97 | C88 | C89 | H39 | 0.2° | 0.3° |
| C78 | C69 | C68 | C67 | 179.8° | 180.0° |
| C69 | C78 | N80 | H33 | 120.4° | 120.0° |
| C69 | C78 | N80 | H34 | 120.4° | 120.0° |
| C69 | C78 | N80 | C82 | 148.5° | 180.0° |
| C78 | C69 | C68 | H30 | 0.2° | 0.1° |
| C78 | C69 | C70 | H31 | 0.2° | 0.0° |
| C69 | C78 | H33 | H34 | 118.8° | 120.1° |
| C69 | C78 | N80 | H46 | 28.1° | 56.1° |
| C69 | C68 | C67 | H30 | 180.0° | 180.0° |
| C68 | C69 | C78 | N80 | 71.0° | 90.0° |
| C69 | C68 | C67 | H29 | 180.0° | 180.0° |
| C68 | C69 | C70 | H31 | 179.9° | 180.0° |
| C68 | C69 | C78 | H33 | 168.6° | 150.0° |
| C68 | C69 | C78 | H34 | 49.3° | 29.9° |
| C40 | N39 | C38 | S99 | 163.4° | 179.9° |
| C40 | N39 | S99 | O15 | 30.6° | 26.1° |
| C40 | N39 | S99 | O13 | 158.0° | 153.9° |
| C40 | N39 | S99 | C91 | 85.7° | 89.9° |
| C40 | N39 | C38 | H22 | 50.5° | 175.6° |
| C40 | N39 | C38 | H23 | 170.5° | 55.3° |
| N39 | C40 | H24 | H25 | 121.8° | 121.1° |
| C88 | C89 | C90 | H39 | 180.0° | 179.7° |
| C89 | C88 | C87 | C86 | 0.1° | 0.0° |
| C88 | C89 | C90 | C84 | 0.2° | 0.6° |
| C89 | C88 | C87 | H38 | 179.9° | 180.0° |
| C88 | C89 | C90 | H40 | 179.8° | 180.0° |
| C87 | C88 | C89 | C90 | 0.2° | 0.3° |
| C88 | C87 | C86 | H38 | 180.0° | 180.0° |
| C88 | C87 | C86 | C84 | 0.1° | 0.0° |
| C88 | C87 | C86 | H37 | 180.0° | 180.0° |
| C87 | C88 | C89 | H39 | 179.8° | 180.0° |
| C78 | N80 | C82 | C84 | 53.6° | 180.0° |
| C78 | N80 | C82 | H46 | 120.5° | 123.9° |
| N80 | C78 | H33 | H34 | 118.9° | 119.9° |
| C78 | N80 | C82 | H35 | 174.1° | 60.0° |
| C78 | N80 | C82 | H36 | 66.9° | 60.0° |
| C89 | C90 | C84 | H40 | 180.0° | 179.4° |
| C89 | C90 | C84 | C86 | 0.1° | 0.6° |
| C89 | C90 | C84 | C82 | 180.0° | 179.7° |
| C38 | N39 | S99 | O15 | 168.3° | 154.0° |
| C38 | N39 | S99 | O13 | 40.9° | 26.2° |
| C38 | N39 | S99 | C91 | 75.4° | 90.0° |
| N39 | C38 | C37 | H20 | 159.0° | 74.4° |
| N39 | C38 | C37 | H21 | 80.9° | 165.2° |
| N39 | C38 | H22 | H23 | 120.0° | 120.2° |
| C38 | N39 | C40 | H24 | 176.9° | 75.2° |
| C38 | N39 | C40 | H25 | 61.8° | 163.7° |
| C87 | C86 | C84 | C90 | 0.1° | 0.3° |
| C87 | C86 | C84 | H37 | 180.0° | 180.0° |
| C87 | C86 | C84 | C82 | 179.9° | 180.0° |
| N39 | S99 | O15 | O13 | 120.0° | 116.7° |
| N39 | S99 | O15 | C91 | 115.5° | 111.8° |
| N39 | S99 | O13 | C91 | 115.6° | 111.8° |
| S99 | N39 | C38 | H22 | 112.9° | 4.3° |
| S99 | N39 | C38 | H23 | 7.2° | 124.6° |
| S99 | N39 | C40 | H24 | 21.5° | 104.7° |
| S99 | N39 | C40 | H25 | 99.8° | 16.4° |
| N39 | S99 | C91 | H41 | 180.0° | 59.9° |
| N39 | S99 | C91 | H42 | 60.0° | 180.0° |
| N39 | S99 | C91 | H43 | 60.0° | 60.0° |
| C90 | C84 | C86 | C82 | 180.0° | 179.7° |
| C90 | C84 | C82 | N80 | 112.0° | 90.3° |
| C90 | C84 | C82 | H35 | 127.5° | 29.7° |
| C90 | C84 | C82 | H36 | 8.5° | 149.7° |
| C90 | C84 | C86 | H37 | 179.9° | 179.7° |
| C84 | C90 | C89 | H39 | 179.8° | 179.7° |
| C86 | C84 | C82 | N80 | 68.0° | 90.0° |
| C86 | C84 | C82 | H35 | 52.5° | 150.0° |
| C86 | C84 | C82 | H36 | 171.6° | 30.0° |
| C84 | C86 | C87 | H38 | 179.9° | 179.9° |
| C86 | C84 | C90 | H40 | 179.9° | 180.0° |
| C84 | C82 | N80 | H35 | 120.5° | 120.0° |
| C84 | C82 | N80 | H36 | 120.5° | 120.0° |
| C84 | C82 | H35 | H36 | 118.5° | 120.0° |
| C82 | C84 | C86 | H37 | 0.1° | 0.0° |
| C82 | C84 | C90 | H40 | 0.0° | 0.3° |
| C84 | C82 | N80 | H46 | 174.1° | 56.1° |
| C82 | N80 | C78 | H33 | 91.1° | 60.0° |
| C82 | N80 | C78 | H34 | 28.2° | 60.0° |
| N80 | C82 | H35 | H36 | 118.5° | 120.0° |
| O15 | S99 | O13 | C91 | 124.5° | 131.5° |
| O15 | S99 | C91 | H41 | 65.1° | 51.7° |
| O15 | S99 | C91 | H42 | 54.9° | 68.4° |
| O15 | S99 | C91 | H43 | 174.8° | 171.7° |
| O13 | S99 | C91 | H41 | 65.0° | 171.6° |
| O13 | S99 | C91 | H42 | 175.0° | 68.3° |
| O13 | S99 | C91 | H43 | 55.1° | 51.7° |
| S99 | C91 | H41 | H42 | 120.0° | 120.1° |
| S99 | C91 | H41 | H43 | 120.0° | 120.0° |
| S99 | C91 | H42 | H43 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 2.7° | 145.0° |
| H1 | C1 | C3 | H4 | 141.0° | 0.1° |
| H1 | C1 | C3 | H5 | 0.0° | 145.0° |
| H2 | C1 | C2 | H3 | 143.7° | 0.0° |
| H2 | C1 | C3 | H4 | 0.0° | 145.1° |
| H2 | C1 | C3 | H5 | 141.0° | 0.0° |
| H3 | C2 | C3 | H4 | 143.7° | 145.0° |
| H3 | C2 | C3 | H5 | 2.6° | 0.0° |
| H6 | C9 | C10 | H16 | 13.3° | 178.5° |
| H6 | C9 | C10 | H17 | 133.1° | 58.5° |
| H7 | C9 | C10 | H16 | 106.3° | 58.4° |
| H7 | C9 | C10 | H17 | 13.5° | 61.6° |
| H8 | C12 | C13 | H10 | 3.5° | 61.7° |
| H8 | C12 | C13 | H11 | 115.8° | 58.4° |
| H9 | C12 | C13 | H10 | 123.2° | 58.4° |
| H9 | C12 | C13 | H11 | 3.9° | 178.5° |
| H12 | C20 | C22 | H14 | 168.9° | 60.0° |
| H12 | C20 | C22 | H15 | 49.2° | 180.0° |
| H13 | C20 | C22 | H14 | 73.2° | 180.0° |
| H13 | C20 | C22 | H15 | 167.1° | 60.0° |
| H14 | C22 | C24 | H18 | 53.6° | 180.0° |
| H14 | C22 | C24 | H19 | 65.5° | 60.0° |
| H15 | C22 | C24 | H18 | 173.3° | 60.0° |
| H15 | C22 | C24 | H19 | 54.2° | 180.0° |
| H20 | C37 | C38 | H22 | 39.0° | 45.5° |
| H20 | C37 | C38 | H23 | 81.0° | 165.7° |
| H21 | C37 | C38 | H22 | 159.2° | 74.9° |
| H21 | C37 | C38 | H23 | 39.1° | 45.3° |
| H26 | C48 | C49 | H27 | 0.0° | 0.0° |
| H29 | C67 | C68 | H30 | 0.1° | 0.1° |
| H31 | C70 | C71 | H32 | 0.1° | 0.3° |
| H33 | C78 | N80 | H46 | 148.4° | 176.1° |
| H34 | C78 | N80 | H46 | 92.3° | 63.9° |
| H35 | C82 | N80 | H46 | 65.4° | 63.9° |
| H36 | C82 | N80 | H46 | 53.6° | 176.1° |
| H37 | C86 | C87 | H38 | 0.0° | 0.0° |
| H39 | C89 | C90 | H40 | 0.2° | 0.3° |
| H41 | C91 | H42 | H43 | 120.0° | 120.0° |
