I1W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | C18 | sing | 1.53Å | 1.55Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| C3 | N4 | doub | 1.28Å | 1.29Å | Aromatic |
| C3 | S11 | sing | 1.71Å | 1.77Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.76Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | N26 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C31 | C30 | sing | 1.51Å | 1.54Å | |
| C31 | C32 | sing | 1.53Å | 1.60Å | |
| C31 | N36 | sing | 1.46Å | 1.47Å | |
| C33 | C32 | sing | 1.53Å | 1.53Å | |
| C34 | C32 | sing | 1.53Å | 1.54Å | |
| C37 | N36 | sing | 1.35Å | 1.39Å | |
| C37 | N38 | sing | 1.35Å | 1.37Å | |
| C37 | O43 | doub | 1.22Å | 1.26Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | C42 | sing | 1.53Å | 1.55Å | |
| C39 | N38 | sing | 1.47Å | 1.51Å | |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C20 | C24 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.55Å | 1.52Å | |
| C22 | N23 | sing | 1.47Å | 1.45Å | |
| N23 | C24 | sing | 1.34Å | 1.34Å | |
| C24 | O25 | doub | 1.21Å | 1.22Å | |
| N26 | C27 | sing | 1.35Å | 1.35Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | O50 | doub | 1.21Å | 1.24Å | |
| C28 | N29 | sing | 1.48Å | 1.48Å | |
| C28 | C49 | sing | 1.54Å | 1.55Å | |
| N29 | C30 | sing | 1.35Å | 1.37Å | |
| N29 | C45 | sing | 1.48Å | 1.47Å | |
| C30 | O44 | doub | 1.21Å | 1.25Å | |
| C32 | C35 | sing | 1.53Å | 1.53Å | |
| C45 | C46 | sing | 1.54Å | 1.52Å | |
| C46 | C49 | sing | 1.54Å | 1.51Å | |
| C46 | C1B | sing | 1.53Å | 1.53Å | |
| C47 | C1B | sing | 1.53Å | 1.52Å | |
| C48 | C1B | sing | 1.53Å | 1.53Å | |
| C49 | C1B | sing | 1.53Å | 1.54Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H53 | sing | 1.08Å | 1.08Å | |
| C8 | H55 | sing | 1.08Å | 1.08Å | |
| C9 | H56 | sing | 1.08Å | 1.08Å | |
| C18 | H61 | sing | 1.09Å | 1.10Å | |
| C19 | H63 | sing | 1.09Å | 1.10Å | |
| C19 | H62 | sing | 1.09Å | 1.10Å | |
| C31 | H72 | sing | 1.09Å | 1.10Å | |
| C33 | H75 | sing | 1.09Å | 1.10Å | |
| C33 | H74 | sing | 1.09Å | 1.10Å | |
| C33 | H73 | sing | 1.09Å | 1.10Å | |
| C34 | H78 | sing | 1.09Å | 1.10Å | |
| C34 | H76 | sing | 1.09Å | 1.10Å | |
| C34 | H77 | sing | 1.09Å | 1.10Å | |
| C40 | H86 | sing | 1.09Å | 1.10Å | |
| C40 | H84 | sing | 1.09Å | 1.10Å | |
| C40 | H85 | sing | 1.09Å | 1.10Å | |
| C41 | H87 | sing | 1.09Å | 1.10Å | |
| C41 | H89 | sing | 1.09Å | 1.10Å | |
| C41 | H88 | sing | 1.09Å | 1.10Å | |
| C42 | H92 | sing | 1.09Å | 1.10Å | |
| C42 | H91 | sing | 1.09Å | 1.10Å | |
| C42 | H90 | sing | 1.09Å | 1.10Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H54 | sing | 1.08Å | 1.08Å | |
| C20 | H64 | sing | 1.09Å | 1.10Å | |
| C21 | H66 | sing | 1.09Å | 1.10Å | |
| C21 | H65 | sing | 1.09Å | 1.10Å | |
| C22 | H67 | sing | 1.09Å | 1.10Å | |
| C22 | H68 | sing | 1.09Å | 1.10Å | |
| N23 | H69 | sing | 0.97Å | 1.00Å | |
| N26 | H70 | sing | 0.97Å | 1.00Å | |
| C28 | H71 | sing | 1.09Å | 1.10Å | |
| C35 | H81 | sing | 1.09Å | 1.10Å | |
| C35 | H80 | sing | 1.09Å | 1.10Å | |
| C35 | H79 | sing | 1.09Å | 1.10Å | |
| N36 | H82 | sing | 0.97Å | 1.00Å | |
| N38 | H83 | sing | 0.97Å | 1.00Å | |
| C45 | H94 | sing | 1.09Å | 1.10Å | |
| C45 | H93 | sing | 1.09Å | 1.10Å | |
| C46 | H52 | sing | 1.09Å | 1.10Å | |
| C47 | H97 | sing | 1.09Å | 1.10Å | |
| C47 | H95 | sing | 1.09Å | 1.10Å | |
| C47 | H96 | sing | 1.09Å | 1.10Å | |
| C48 | H98 | sing | 1.09Å | 1.10Å | |
| C48 | H99 | sing | 1.09Å | 1.10Å | |
| C48 | H10 | sing | 1.09Å | 1.10Å | |
| C49 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C18 | 107.4° | 109.5° |
| C3 | C2 | O1 | 109.0° | 109.5° |
| C2 | C3 | N4 | 123.6° | 124.2° |
| C2 | C3 | S11 | 120.4° | 124.3° |
| C3 | C2 | H1 | 109.0° | 109.5° |
| C18 | C2 | O1 | 111.5° | 109.5° |
| C2 | C18 | C19 | 115.7° | 109.4° |
| C2 | C18 | N26 | 109.7° | 109.5° |
| C18 | C2 | H1 | 109.0° | 109.4° |
| C2 | C18 | H61 | 107.4° | 109.5° |
| O1 | C2 | H1 | 111.0° | 109.4° |
| C2 | O1 | H2 | 109.5° | 113.9° |
| N4 | C3 | S11 | 116.1° | 111.5° |
| C3 | N4 | C5 | 111.9° | 117.8° |
| C3 | S11 | C10 | 88.5° | 90.9° |
| C6 | C5 | C10 | 119.4° | 118.5° |
| C6 | C5 | N4 | 126.0° | 129.7° |
| C5 | C6 | C7 | 119.2° | 120.4° |
| C5 | C6 | H53 | 120.4° | 119.7° |
| C10 | C5 | N4 | 114.6° | 111.8° |
| C5 | C10 | C9 | 121.4° | 120.3° |
| C5 | C10 | S11 | 108.8° | 107.9° |
| C6 | C7 | C8 | 120.5° | 120.8° |
| C7 | C6 | H53 | 120.4° | 119.8° |
| C6 | C7 | H54 | 119.7° | 119.6° |
| C9 | C8 | C7 | 121.1° | 120.1° |
| C8 | C9 | C10 | 118.3° | 119.9° |
| C9 | C8 | H55 | 119.4° | 120.0° |
| C8 | C9 | H56 | 120.9° | 120.0° |
| C7 | C8 | H55 | 119.5° | 120.0° |
| C8 | C7 | H54 | 119.7° | 119.6° |
| C9 | C10 | S11 | 129.7° | 131.8° |
| C10 | C9 | H56 | 120.8° | 120.0° |
| C19 | C18 | N26 | 107.5° | 109.5° |
| C18 | C19 | C20 | 115.2° | 109.4° |
| C19 | C18 | H61 | 107.7° | 109.5° |
| C18 | C19 | H63 | 108.1° | 109.5° |
| C18 | C19 | H62 | 108.0° | 109.5° |
| C18 | N26 | C27 | 127.4° | 120.0° |
| N26 | C18 | H61 | 108.6° | 109.5° |
| C18 | N26 | H70 | 116.3° | 120.0° |
| C19 | C20 | C21 | 116.4° | 110.5° |
| C19 | C20 | C24 | 113.9° | 110.5° |
| C20 | C19 | H63 | 108.0° | 109.5° |
| C20 | C19 | H62 | 108.0° | 109.5° |
| C19 | C20 | H64 | 107.7° | 110.5° |
| C30 | C31 | C32 | 117.2° | 109.4° |
| C30 | C31 | N36 | 102.2° | 109.5° |
| C31 | C30 | N29 | 118.5° | 120.0° |
| C31 | C30 | O44 | 119.6° | 120.0° |
| C30 | C31 | H72 | 107.1° | 109.4° |
| C32 | C31 | N36 | 115.5° | 109.5° |
| C31 | C32 | C33 | 114.8° | 109.5° |
| C31 | C32 | C34 | 109.1° | 109.5° |
| C31 | C32 | C35 | 108.0° | 109.5° |
| C32 | C31 | H72 | 106.4° | 109.5° |
| C31 | N36 | C37 | 121.1° | 120.0° |
| N36 | C31 | H72 | 107.9° | 109.5° |
| C31 | N36 | H82 | 119.5° | 120.0° |
| C33 | C32 | C34 | 108.7° | 109.5° |
| C33 | C32 | C35 | 108.7° | 109.5° |
| C32 | C33 | H75 | 109.5° | 109.5° |
| C32 | C33 | H74 | 109.5° | 109.4° |
| C32 | C33 | H73 | 109.5° | 109.4° |
| C34 | C32 | C35 | 107.3° | 109.5° |
| C32 | C34 | H78 | 109.5° | 109.5° |
| C32 | C34 | H76 | 109.5° | 109.5° |
| C32 | C34 | H77 | 109.5° | 109.5° |
| N36 | C37 | N38 | 113.1° | 120.0° |
| N36 | C37 | O43 | 122.1° | 120.0° |
| C37 | N36 | H82 | 119.5° | 120.0° |
| N38 | C37 | O43 | 124.8° | 120.0° |
| C37 | N38 | C39 | 128.7° | 120.0° |
| C37 | N38 | H83 | 115.6° | 120.0° |
| C40 | C39 | C41 | 110.8° | 109.5° |
| C40 | C39 | C42 | 109.9° | 109.5° |
| C40 | C39 | N38 | 110.1° | 109.4° |
| C39 | C40 | H86 | 109.5° | 109.5° |
| C39 | C40 | H84 | 109.5° | 109.4° |
| C39 | C40 | H85 | 109.5° | 109.4° |
| C41 | C39 | C42 | 108.0° | 109.5° |
| C41 | C39 | N38 | 105.8° | 109.5° |
| C39 | C41 | H87 | 109.5° | 109.4° |
| C39 | C41 | H89 | 109.5° | 109.5° |
| C39 | C41 | H88 | 109.5° | 109.5° |
| C42 | C39 | N38 | 112.0° | 109.4° |
| C39 | C42 | H92 | 109.5° | 109.5° |
| C39 | C42 | H91 | 109.5° | 109.5° |
| C39 | C42 | H90 | 109.5° | 109.5° |
| C39 | N38 | H83 | 115.6° | 120.0° |
| C21 | C20 | C24 | 103.2° | 104.2° |
| C20 | C21 | C22 | 104.4° | 101.8° |
| C21 | C20 | H64 | 107.4° | 110.5° |
| C20 | C21 | H66 | 110.7° | 111.0° |
| C20 | C21 | H65 | 110.8° | 111.0° |
| C20 | C24 | N23 | 108.0° | 110.1° |
| C20 | C24 | O25 | 127.0° | 125.0° |
| C24 | C20 | H64 | 107.8° | 110.6° |
| C21 | C22 | N23 | 102.5° | 105.4° |
| C22 | C21 | H66 | 110.7° | 111.0° |
| C22 | C21 | H65 | 110.7° | 110.9° |
| C21 | C22 | H67 | 111.2° | 110.3° |
| C21 | C22 | H68 | 111.2° | 110.3° |
| C22 | N23 | C24 | 114.7° | 111.3° |
| N23 | C22 | H67 | 111.2° | 110.2° |
| N23 | C22 | H68 | 111.2° | 110.2° |
| C22 | N23 | H69 | 122.7° | 124.4° |
| N23 | C24 | O25 | 124.9° | 125.0° |
| C24 | N23 | H69 | 122.7° | 124.3° |
| N26 | C27 | C28 | 121.0° | 120.0° |
| N26 | C27 | O50 | 119.2° | 120.0° |
| C27 | N26 | H70 | 116.3° | 120.0° |
| C28 | C27 | O50 | 119.8° | 120.0° |
| C27 | C28 | N29 | 108.7° | 110.4° |
| C27 | C28 | C49 | 110.2° | 110.5° |
| C27 | C28 | H71 | 110.6° | 110.4° |
| N29 | C28 | C49 | 105.6° | 104.6° |
| C28 | N29 | C30 | 121.1° | 127.9° |
| C28 | N29 | C45 | 112.0° | 104.3° |
| N29 | C28 | H71 | 111.4° | 110.3° |
| C28 | C49 | C46 | 107.5° | 105.0° |
| C28 | C49 | C1B | 120.3° | 118.2° |
| C49 | C28 | H71 | 110.3° | 110.5° |
| C28 | C49 | H51 | 117.8° | 117.6° |
| C30 | N29 | C45 | 126.9° | 127.8° |
| N29 | C30 | O44 | 121.9° | 120.0° |
| N29 | C45 | C46 | 106.7° | 104.6° |
| N29 | C45 | H94 | 110.2° | 110.4° |
| N29 | C45 | H93 | 110.2° | 110.4° |
| C32 | C35 | H81 | 109.5° | 109.4° |
| C32 | C35 | H80 | 109.4° | 109.4° |
| C32 | C35 | H79 | 109.5° | 109.5° |
| C45 | C46 | C49 | 108.2° | 104.9° |
| C45 | C46 | C1B | 120.1° | 118.1° |
| C46 | C45 | H94 | 110.2° | 110.4° |
| C46 | C45 | H93 | 110.2° | 110.4° |
| C45 | C46 | H52 | 117.9° | 117.6° |
| C49 | C46 | C1B | 61.2° | 59.7° |
| C46 | C49 | C1B | 60.1° | 59.7° |
| C49 | C46 | H52 | 118.1° | 121.8° |
| C46 | C49 | H51 | 118.7° | 121.8° |
| C46 | C1B | C47 | 114.8° | 117.5° |
| C46 | C1B | C48 | 122.7° | 117.4° |
| C46 | C1B | C49 | 58.7° | 60.6° |
| C1B | C46 | H52 | 117.7° | 120.2° |
| C47 | C1B | C48 | 113.2° | 115.5° |
| C47 | C1B | C49 | 113.5° | 117.5° |
| C1B | C47 | H97 | 109.5° | 109.5° |
| C1B | C47 | H95 | 109.5° | 109.4° |
| C1B | C47 | H96 | 109.5° | 109.5° |
| C48 | C1B | C49 | 123.6° | 117.4° |
| C1B | C48 | H98 | 109.5° | 109.4° |
| C1B | C48 | H99 | 109.5° | 109.5° |
| C1B | C48 | H10 | 109.5° | 109.5° |
| C1B | C49 | H51 | 118.0° | 120.3° |
| H63 | C19 | H62 | 109.5° | 109.5° |
| H75 | C33 | H74 | 109.4° | 109.5° |
| H75 | C33 | H73 | 109.5° | 109.5° |
| H74 | C33 | H73 | 109.5° | 109.5° |
| H78 | C34 | H76 | 109.4° | 109.5° |
| H78 | C34 | H77 | 109.5° | 109.4° |
| H76 | C34 | H77 | 109.4° | 109.5° |
| H86 | C40 | H84 | 109.4° | 109.6° |
| H86 | C40 | H85 | 109.5° | 109.5° |
| H84 | C40 | H85 | 109.5° | 109.4° |
| H87 | C41 | H89 | 109.5° | 109.5° |
| H87 | C41 | H88 | 109.5° | 109.5° |
| H89 | C41 | H88 | 109.5° | 109.5° |
| H92 | C42 | H91 | 109.5° | 109.4° |
| H92 | C42 | H90 | 109.5° | 109.5° |
| H91 | C42 | H90 | 109.4° | 109.4° |
| H66 | C21 | H65 | 109.5° | 110.9° |
| H67 | C22 | H68 | 109.5° | 110.3° |
| H81 | C35 | H80 | 109.5° | 109.5° |
| H81 | C35 | H79 | 109.5° | 109.5° |
| H80 | C35 | H79 | 109.5° | 109.5° |
| H94 | C45 | H93 | 109.5° | 110.4° |
| H97 | C47 | H95 | 109.5° | 109.5° |
| H97 | C47 | H96 | 109.4° | 109.5° |
| H95 | C47 | H96 | 109.5° | 109.5° |
| H98 | C48 | H99 | 109.5° | 109.5° |
| H98 | C48 | H10 | 109.5° | 109.5° |
| H99 | C48 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C18 | O1 | 119.3° | 120.0° |
| C3 | C2 | C18 | H1 | 117.9° | 120.0° |
| C3 | C2 | O1 | H1 | 120.0° | 120.0° |
| C2 | C3 | N4 | S11 | 179.0° | 179.7° |
| C2 | C3 | N4 | C5 | 179.1° | 180.0° |
| C2 | C3 | S11 | C10 | 179.2° | 180.0° |
| C3 | C2 | C18 | C19 | 176.5° | 65.0° |
| C3 | C2 | C18 | N26 | 61.8° | 175.0° |
| C3 | C2 | C18 | H61 | 56.1° | 55.0° |
| C3 | C2 | O1 | H2 | 180.0° | 60.0° |
| C18 | C2 | O1 | H1 | 121.7° | 119.9° |
| C18 | C2 | C3 | N4 | 65.9° | 105.0° |
| C18 | C2 | C3 | S11 | 113.0° | 74.7° |
| C2 | C18 | C19 | N26 | 122.9° | 120.0° |
| C2 | C18 | C19 | H61 | 120.2° | 120.0° |
| C2 | C18 | N26 | H61 | 117.2° | 120.0° |
| C2 | C18 | C19 | C20 | 169.7° | 173.3° |
| C2 | C18 | N26 | C27 | 103.8° | 120.6° |
| C2 | C18 | C19 | H63 | 69.5° | 66.7° |
| C2 | C18 | C19 | H62 | 48.9° | 53.4° |
| C18 | C2 | O1 | H2 | 61.7° | 60.0° |
| C2 | C18 | N26 | H70 | 76.2° | 59.4° |
| O1 | C2 | C3 | N4 | 55.0° | 135.0° |
| O1 | C2 | C3 | S11 | 126.1° | 45.3° |
| O1 | C2 | C18 | C19 | 57.1° | 55.0° |
| O1 | C2 | C18 | N26 | 178.9° | 65.0° |
| O1 | C2 | C18 | H61 | 63.2° | 175.0° |
| C3 | N4 | C5 | C6 | 179.8° | 179.8° |
| C3 | N4 | C5 | C10 | 0.1° | 0.1° |
| N4 | C3 | S11 | C10 | 0.2° | 0.3° |
| N4 | C3 | C2 | H1 | 176.2° | 15.0° |
| C3 | S11 | C10 | C5 | 0.3° | 0.2° |
| S11 | C3 | N4 | C5 | 0.1° | 0.3° |
| C3 | S11 | C10 | C9 | 179.6° | 179.8° |
| S11 | C3 | C2 | H1 | 4.9° | 165.3° |
| C6 | C5 | C10 | N4 | 179.8° | 179.9° |
| C5 | C6 | C7 | H53 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C10 | C9 | 0.6° | 0.0° |
| C6 | C5 | C10 | S11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H54 | 179.8° | 179.9° |
| C10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C10 | C9 | C8 | 0.7° | 0.0° |
| C5 | C10 | C9 | S11 | 179.2° | 180.0° |
| C10 | C5 | C6 | H53 | 179.8° | 180.0° |
| C5 | C10 | C9 | H56 | 179.3° | 180.0° |
| N4 | C5 | C6 | C7 | 179.9° | 179.9° |
| N4 | C5 | C10 | C9 | 179.6° | 179.9° |
| N4 | C5 | C10 | S11 | 0.3° | 0.1° |
| N4 | C5 | C6 | H53 | 0.1° | 0.1° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H54 | 180.0° | 179.9° |
| C6 | C7 | C8 | H55 | 179.9° | 179.9° |
| C9 | C8 | C7 | H55 | 180.0° | 179.9° |
| C8 | C9 | C10 | H56 | 180.0° | 180.0° |
| C8 | C9 | C10 | S11 | 179.9° | 180.0° |
| C9 | C8 | C7 | H54 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C6 | H53 | 179.8° | 180.0° |
| C7 | C8 | C9 | H56 | 179.6° | 180.0° |
| C10 | C9 | C8 | H55 | 179.7° | 179.9° |
| S11 | C10 | C9 | H56 | 0.1° | 0.0° |
| C19 | C18 | N26 | H61 | 116.3° | 120.0° |
| C18 | C19 | C20 | H63 | 120.9° | 120.0° |
| C18 | C19 | C20 | H62 | 120.8° | 120.0° |
| C18 | C19 | C20 | C21 | 75.3° | 164.7° |
| C18 | C19 | C20 | C24 | 164.8° | 80.5° |
| C19 | C18 | N26 | C27 | 129.6° | 119.4° |
| C19 | C18 | C2 | H1 | 65.7° | 174.9° |
| C18 | C19 | H63 | H62 | 117.4° | 120.0° |
| C18 | C19 | C20 | H64 | 45.3° | 42.2° |
| C19 | C18 | N26 | H70 | 50.4° | 60.5° |
| N26 | C18 | C19 | C20 | 67.4° | 66.7° |
| C18 | N26 | C27 | H70 | 180.0° | 179.9° |
| C18 | N26 | C27 | C28 | 177.8° | 175.3° |
| C18 | N26 | C27 | O50 | 3.6° | 4.8° |
| N26 | C18 | C2 | H1 | 56.1° | 55.0° |
| N26 | C18 | C19 | H63 | 53.5° | 53.3° |
| N26 | C18 | C19 | H62 | 171.8° | 173.3° |
| C19 | C20 | C21 | C24 | 125.5° | 118.7° |
| C19 | C20 | C21 | H64 | 120.8° | 122.5° |
| C19 | C20 | C24 | H64 | 119.4° | 122.6° |
| C19 | C20 | C21 | C22 | 151.3° | 143.5° |
| C19 | C20 | C24 | N23 | 144.2° | 134.9° |
| C19 | C20 | C24 | O25 | 36.0° | 45.1° |
| C20 | C19 | C18 | H61 | 49.5° | 53.3° |
| C20 | C19 | H63 | H62 | 117.4° | 120.0° |
| C19 | C20 | C21 | H66 | 32.1° | 25.4° |
| C19 | C20 | C21 | H65 | 89.5° | 98.4° |
| C30 | C31 | C32 | N36 | 120.6° | 120.0° |
| C30 | C31 | C32 | H72 | 119.7° | 120.0° |
| C30 | C31 | N36 | H72 | 112.7° | 120.0° |
| C30 | C31 | C32 | C33 | 67.8° | 58.2° |
| C30 | C31 | C32 | C34 | 54.4° | 178.1° |
| C30 | C31 | N36 | C37 | 103.3° | 155.0° |
| C31 | C30 | N29 | C28 | 168.8° | 174.7° |
| C31 | C30 | N29 | O44 | 178.8° | 179.9° |
| C31 | C30 | N29 | C45 | 10.8° | 5.4° |
| C30 | C31 | C32 | C35 | 170.8° | 61.9° |
| C30 | C31 | N36 | H82 | 76.7° | 25.0° |
| C32 | C31 | N36 | H72 | 118.9° | 120.1° |
| C31 | C32 | C33 | C34 | 122.4° | 120.0° |
| C31 | C32 | C33 | C35 | 121.0° | 120.0° |
| C31 | C32 | C34 | C35 | 116.7° | 120.0° |
| C32 | C31 | N36 | C37 | 128.2° | 85.1° |
| C32 | C31 | C30 | N29 | 118.3° | 94.3° |
| C32 | C31 | C30 | O44 | 60.5° | 85.7° |
| C31 | C32 | C33 | H75 | 180.0° | 59.9° |
| C31 | C32 | C33 | H74 | 60.0° | 179.9° |
| C31 | C32 | C33 | H73 | 60.0° | 60.1° |
| C31 | C32 | C34 | H78 | 180.0° | 60.0° |
| C31 | C32 | C34 | H76 | 60.0° | 180.0° |
| C31 | C32 | C34 | H77 | 60.0° | 59.9° |
| C31 | C32 | C35 | H81 | 180.0° | 66.0° |
| C31 | C32 | C35 | H80 | 60.0° | 174.0° |
| C31 | C32 | C35 | H79 | 60.0° | 54.0° |
| C32 | C31 | N36 | H82 | 51.8° | 95.0° |
| N36 | C31 | C32 | C33 | 52.8° | 178.1° |
| N36 | C31 | C32 | C34 | 175.1° | 61.9° |
| C31 | N36 | C37 | H82 | 180.0° | 179.9° |
| C31 | N36 | C37 | N38 | 171.1° | 180.0° |
| C31 | N36 | C37 | O43 | 8.5° | 0.1° |
| N36 | C31 | C30 | N29 | 114.4° | 145.7° |
| N36 | C31 | C30 | O44 | 66.8° | 34.2° |
| N36 | C31 | C32 | C35 | 68.6° | 58.1° |
| C33 | C32 | C34 | C35 | 117.4° | 120.0° |
| C33 | C32 | C31 | H72 | 172.5° | 61.8° |
| C32 | C33 | H75 | H74 | 120.0° | 119.9° |
| C32 | C33 | H75 | H73 | 120.0° | 120.0° |
| C32 | C33 | H74 | H73 | 120.0° | 120.0° |
| C33 | C32 | C34 | H78 | 54.2° | 179.9° |
| C33 | C32 | C34 | H76 | 65.8° | 60.0° |
| C33 | C32 | C34 | H77 | 174.2° | 60.0° |
| C33 | C32 | C35 | H81 | 54.9° | 54.0° |
| C33 | C32 | C35 | H80 | 174.9° | 66.0° |
| C33 | C32 | C35 | H79 | 65.1° | 174.0° |
| C34 | C32 | C31 | H72 | 65.3° | 58.1° |
| C34 | C32 | C33 | H75 | 57.6° | 60.1° |
| C34 | C32 | C33 | H74 | 177.5° | 59.9° |
| C34 | C32 | C33 | H73 | 62.4° | 179.9° |
| C32 | C34 | H78 | H76 | 120.0° | 120.1° |
| C32 | C34 | H78 | H77 | 120.0° | 120.0° |
| C32 | C34 | H76 | H77 | 120.0° | 120.0° |
| C34 | C32 | C35 | H81 | 62.5° | 174.0° |
| C34 | C32 | C35 | H80 | 57.5° | 54.0° |
| C34 | C32 | C35 | H79 | 177.5° | 66.0° |
| N36 | C37 | N38 | O43 | 179.6° | 179.9° |
| N36 | C37 | N38 | C39 | 179.1° | 179.9° |
| C37 | N36 | C31 | H72 | 9.3° | 35.0° |
| N36 | C37 | N38 | H83 | 0.9° | 0.0° |
| C37 | N38 | C39 | C40 | 64.5° | 60.0° |
| C37 | N38 | C39 | C41 | 175.6° | 60.0° |
| C37 | N38 | C39 | C42 | 58.1° | 180.0° |
| C37 | N38 | C39 | H83 | 180.0° | 180.0° |
| N38 | C37 | N36 | H82 | 8.9° | 0.1° |
| O43 | C37 | N38 | C39 | 0.5° | 0.0° |
| O43 | C37 | N36 | H82 | 171.5° | 180.0° |
| O43 | C37 | N38 | H83 | 179.5° | 180.0° |
| C40 | C39 | C41 | C42 | 120.5° | 120.0° |
| C40 | C39 | C41 | N38 | 119.4° | 120.0° |
| C40 | C39 | C42 | N38 | 122.8° | 120.0° |
| C39 | C40 | H86 | H84 | 120.0° | 120.0° |
| C39 | C40 | H86 | H85 | 120.0° | 120.0° |
| C39 | C40 | H84 | H85 | 120.0° | 119.9° |
| C40 | C39 | C41 | H87 | 180.0° | 60.1° |
| C40 | C39 | C41 | H89 | 60.0° | 180.0° |
| C40 | C39 | C41 | H88 | 60.0° | 59.9° |
| C40 | C39 | C42 | H92 | 180.0° | 60.0° |
| C40 | C39 | C42 | H91 | 60.0° | 180.0° |
| C40 | C39 | C42 | H90 | 60.0° | 60.0° |
| C40 | C39 | N38 | H83 | 115.5° | 120.0° |
| C41 | C39 | C42 | N38 | 116.2° | 120.0° |
| C41 | C39 | C40 | H86 | 180.0° | 60.0° |
| C41 | C39 | C40 | H84 | 60.0° | 180.0° |
| C41 | C39 | C40 | H85 | 60.0° | 60.0° |
| C39 | C41 | H87 | H89 | 120.0° | 120.0° |
| C39 | C41 | H87 | H88 | 120.0° | 120.0° |
| C39 | C41 | H89 | H88 | 120.0° | 120.0° |
| C41 | C39 | C42 | H92 | 59.0° | 180.0° |
| C41 | C39 | C42 | H91 | 61.1° | 60.0° |
| C41 | C39 | C42 | H90 | 179.0° | 60.0° |
| C41 | C39 | N38 | H83 | 4.4° | 120.0° |
| C42 | C39 | C40 | H86 | 60.6° | 180.0° |
| C42 | C39 | C40 | H84 | 59.3° | 59.9° |
| C42 | C39 | C40 | H85 | 179.3° | 60.0° |
| C42 | C39 | C41 | H87 | 59.5° | 60.0° |
| C42 | C39 | C41 | H89 | 179.5° | 60.0° |
| C42 | C39 | C41 | H88 | 60.5° | 180.0° |
| C39 | C42 | H92 | H91 | 120.0° | 120.0° |
| C39 | C42 | H92 | H90 | 120.0° | 120.0° |
| C39 | C42 | H91 | H90 | 120.0° | 120.0° |
| C42 | C39 | N38 | H83 | 121.9° | 0.0° |
| N38 | C39 | C40 | H86 | 63.2° | 60.0° |
| N38 | C39 | C40 | H84 | 176.8° | 60.0° |
| N38 | C39 | C40 | H85 | 56.8° | 179.9° |
| N38 | C39 | C41 | H87 | 60.6° | 180.0° |
| N38 | C39 | C41 | H89 | 59.4° | 60.0° |
| N38 | C39 | C41 | H88 | 179.4° | 60.0° |
| N38 | C39 | C42 | H92 | 57.2° | 60.0° |
| N38 | C39 | C42 | H91 | 177.3° | 60.0° |
| N38 | C39 | C42 | H90 | 62.8° | 180.0° |
| C21 | C20 | C24 | H64 | 113.5° | 118.7° |
| C20 | C21 | C22 | H66 | 119.2° | 118.2° |
| C20 | C21 | C22 | H65 | 119.2° | 118.1° |
| C20 | C21 | C22 | N23 | 24.9° | 25.4° |
| C21 | C20 | C24 | N23 | 17.1° | 16.3° |
| C21 | C20 | C24 | O25 | 163.1° | 163.8° |
| C21 | C20 | C19 | H63 | 163.8° | 75.3° |
| C21 | C20 | C19 | H62 | 45.5° | 44.7° |
| C20 | C21 | H66 | H65 | 122.4° | 123.9° |
| C20 | C21 | C22 | H67 | 143.8° | 144.4° |
| C20 | C21 | C22 | H68 | 94.0° | 93.6° |
| C24 | C20 | C21 | C22 | 25.8° | 24.8° |
| C20 | C24 | N23 | C22 | 1.1° | 0.4° |
| C20 | C24 | N23 | O25 | 179.8° | 179.9° |
| C24 | C20 | C19 | H63 | 43.9° | 39.5° |
| C24 | C20 | C19 | H62 | 74.4° | 159.5° |
| C24 | C20 | C21 | H66 | 93.4° | 93.3° |
| C24 | C20 | C21 | H65 | 144.9° | 142.9° |
| C20 | C24 | N23 | H69 | 178.9° | 179.5° |
| C21 | C22 | N23 | H67 | 118.9° | 119.0° |
| C21 | C22 | N23 | H68 | 118.9° | 119.0° |
| C21 | C22 | N23 | C24 | 15.5° | 17.0° |
| C22 | C21 | C20 | H64 | 87.9° | 94.0° |
| C22 | C21 | H66 | H65 | 122.3° | 123.7° |
| C21 | C22 | H67 | H68 | 123.2° | 122.0° |
| C21 | C22 | N23 | H69 | 164.5° | 162.9° |
| C22 | N23 | C24 | H69 | 180.0° | 179.9° |
| C22 | N23 | C24 | O25 | 179.1° | 179.6° |
| N23 | C22 | C21 | H66 | 94.3° | 92.7° |
| N23 | C22 | C21 | H65 | 144.1° | 143.5° |
| N23 | C22 | H67 | H68 | 123.2° | 122.0° |
| N23 | C24 | C20 | H64 | 96.4° | 102.4° |
| C24 | N23 | C22 | H67 | 134.4° | 136.0° |
| C24 | N23 | C22 | H68 | 103.3° | 102.0° |
| O25 | C24 | C20 | H64 | 83.4° | 77.5° |
| O25 | C24 | N23 | H69 | 0.9° | 0.5° |
| N26 | C27 | C28 | O50 | 178.5° | 179.9° |
| N26 | C27 | C28 | N29 | 127.7° | 162.6° |
| N26 | C27 | C28 | C49 | 117.0° | 82.2° |
| C27 | N26 | C18 | H61 | 13.3° | 0.7° |
| N26 | C27 | C28 | H71 | 5.2° | 40.3° |
| C27 | C28 | N29 | C49 | 118.2° | 118.8° |
| C27 | C28 | N29 | H71 | 122.1° | 122.3° |
| C27 | C28 | C49 | H71 | 122.4° | 122.4° |
| C27 | C28 | N29 | C30 | 63.0° | 100.7° |
| C27 | C28 | N29 | C45 | 116.7° | 79.2° |
| C27 | C28 | C49 | C46 | 116.0° | 94.9° |
| C27 | C28 | C49 | C1B | 178.9° | 158.2° |
| C28 | C27 | N26 | H70 | 2.2° | 4.7° |
| C27 | C28 | C49 | H51 | 21.5° | 44.2° |
| O50 | C27 | C28 | N29 | 50.8° | 17.5° |
| O50 | C27 | C28 | C49 | 64.5° | 97.7° |
| O50 | C27 | N26 | H70 | 176.3° | 175.2° |
| O50 | C27 | C28 | H71 | 173.3° | 139.8° |
| N29 | C28 | C49 | H71 | 120.4° | 118.8° |
| C28 | N29 | C30 | C45 | 179.6° | 179.9° |
| C28 | N29 | C30 | O44 | 10.0° | 5.3° |
| C28 | N29 | C45 | C46 | 1.2° | 39.6° |
| N29 | C28 | C49 | C46 | 1.2° | 23.9° |
| N29 | C28 | C49 | C1B | 63.9° | 39.4° |
| C28 | N29 | C45 | H94 | 120.8° | 158.4° |
| C28 | N29 | C45 | H93 | 118.3° | 79.2° |
| N29 | C28 | C49 | H51 | 138.6° | 163.0° |
| C49 | C28 | N29 | C30 | 178.8° | 140.4° |
| C49 | C28 | N29 | C45 | 1.5° | 39.6° |
| C28 | C49 | C46 | C45 | 0.5° | 0.0° |
| C28 | C49 | C46 | C1B | 115.4° | 114.2° |
| C28 | C49 | C46 | H51 | 137.0° | 136.9° |
| C28 | C49 | C1B | C47 | 160.5° | 160.8° |
| C28 | C49 | C1B | C48 | 17.0° | 16.1° |
| C28 | C49 | C1B | H51 | 157.4° | 157.0° |
| C28 | C49 | C46 | H52 | 136.7° | 136.9° |
| C30 | N29 | C45 | C46 | 179.1° | 140.4° |
| N29 | C30 | C31 | H72 | 1.1° | 25.7° |
| C30 | N29 | C28 | H71 | 59.1° | 21.6° |
| C30 | N29 | C45 | H94 | 59.6° | 21.6° |
| C30 | N29 | C45 | H93 | 61.3° | 100.8° |
| C45 | N29 | C30 | O44 | 170.4° | 174.7° |
| N29 | C45 | C46 | H94 | 119.6° | 118.8° |
| N29 | C45 | C46 | H93 | 119.6° | 118.8° |
| N29 | C45 | C46 | C49 | 0.4° | 23.9° |
| N29 | C45 | C46 | C1B | 66.2° | 39.4° |
| C45 | N29 | C28 | H71 | 121.2° | 158.5° |
| N29 | C45 | H94 | H93 | 121.3° | 122.4° |
| N29 | C45 | C46 | H52 | 137.7° | 163.0° |
| O44 | C30 | C31 | H72 | 179.9° | 154.2° |
| C35 | C32 | C31 | H72 | 51.1° | 178.1° |
| C35 | C32 | C33 | H75 | 59.0° | 179.9° |
| C35 | C32 | C33 | H74 | 61.0° | 60.1° |
| C35 | C32 | C33 | H73 | 179.0° | 59.9° |
| C35 | C32 | C34 | H78 | 63.3° | 60.0° |
| C35 | C32 | C34 | H76 | 176.7° | 60.0° |
| C35 | C32 | C34 | H77 | 56.8° | 179.9° |
| C32 | C35 | H81 | H80 | 120.0° | 119.9° |
| C32 | C35 | H81 | H79 | 120.0° | 120.0° |
| C32 | C35 | H80 | H79 | 120.0° | 120.0° |
| C45 | C46 | C49 | C1B | 114.9° | 114.2° |
| C45 | C46 | C49 | H52 | 137.2° | 136.9° |
| C45 | C46 | C1B | H52 | 156.1° | 157.0° |
| C45 | C46 | C1B | C47 | 161.2° | 160.8° |
| C45 | C46 | C1B | C48 | 16.9° | 16.1° |
| C46 | C45 | H94 | H93 | 121.3° | 122.4° |
| C45 | C46 | C49 | H51 | 137.5° | 136.9° |
| C49 | C46 | C1B | H52 | 108.6° | 111.5° |
| C46 | C49 | C1B | C47 | 105.7° | 107.6° |
| C46 | C49 | C1B | C48 | 110.8° | 107.7° |
| C46 | C49 | C1B | H51 | 108.8° | 111.5° |
| C46 | C49 | C28 | H71 | 121.6° | 142.7° |
| C49 | C46 | C45 | H94 | 120.0° | 142.7° |
| C49 | C46 | C45 | H93 | 119.2° | 94.9° |
| C46 | C1B | C47 | C48 | 147.7° | 145.4° |
| C1B | C46 | C45 | H94 | 53.3° | 79.4° |
| C1B | C46 | C45 | H93 | 174.2° | 158.2° |
| C46 | C1B | C47 | H97 | 180.0° | 8.6° |
| C46 | C1B | C47 | H95 | 60.0° | 128.6° |
| C46 | C1B | C47 | H96 | 60.0° | 111.4° |
| C46 | C1B | C48 | H98 | 180.0° | 111.4° |
| C46 | C1B | C48 | H99 | 60.0° | 128.6° |
| C46 | C1B | C48 | H10 | 60.0° | 8.6° |
| C47 | C1B | C48 | C49 | 143.6° | 145.4° |
| C47 | C1B | C46 | H52 | 5.1° | 3.8° |
| C1B | C47 | H97 | H95 | 120.0° | 120.0° |
| C1B | C47 | H97 | H96 | 120.0° | 120.0° |
| C1B | C47 | H95 | H96 | 120.0° | 120.0° |
| C47 | C1B | C48 | H98 | 35.2° | 34.0° |
| C47 | C1B | C48 | H99 | 155.2° | 86.0° |
| C47 | C1B | C48 | H10 | 84.8° | 154.0° |
| C47 | C1B | C49 | H51 | 3.1° | 3.8° |
| C48 | C1B | C46 | H52 | 139.2° | 140.9° |
| C48 | C1B | C47 | H97 | 32.4° | 154.0° |
| C48 | C1B | C47 | H95 | 87.7° | 86.0° |
| C48 | C1B | C47 | H96 | 152.3° | 34.0° |
| C1B | C48 | H98 | H99 | 120.0° | 120.0° |
| C1B | C48 | H98 | H10 | 120.0° | 120.0° |
| C1B | C48 | H99 | H10 | 120.0° | 120.0° |
| C48 | C1B | C49 | H51 | 140.4° | 140.9° |
| C1B | C49 | C28 | H71 | 56.5° | 79.3° |
| C49 | C1B | C47 | H97 | 115.0° | 60.6° |
| C49 | C1B | C47 | H95 | 125.0° | 59.3° |
| C49 | C1B | C47 | H96 | 5.0° | 179.3° |
| C49 | C1B | C48 | H98 | 108.4° | 179.4° |
| C49 | C1B | C48 | H99 | 11.7° | 59.4° |
| C49 | C1B | C48 | H10 | 131.6° | 60.6° |
| H1 | C2 | C18 | H61 | 174.0° | 65.0° |
| H1 | C2 | O1 | H2 | 60.0° | 180.0° |
| H53 | C6 | C7 | H54 | 0.2° | 0.0° |
| H55 | C8 | C9 | H56 | 0.4° | 0.1° |
| H55 | C8 | C7 | H54 | 0.1° | 0.1° |
| H61 | C18 | C19 | H63 | 170.4° | 173.3° |
| H61 | C18 | C19 | H62 | 71.3° | 66.6° |
| H61 | C18 | N26 | H70 | 166.6° | 179.4° |
| H63 | C19 | C20 | H64 | 75.6° | 162.1° |
| H62 | C19 | C20 | H64 | 166.1° | 77.8° |
| H72 | C31 | N36 | H82 | 170.7° | 144.9° |
| H75 | C33 | H74 | H73 | 120.0° | 120.1° |
| H78 | C34 | H76 | H77 | 120.0° | 119.9° |
| H86 | C40 | H84 | H85 | 120.0° | 120.1° |
| H87 | C41 | H89 | H88 | 120.0° | 120.0° |
| H92 | C42 | H91 | H90 | 120.0° | 120.0° |
| H64 | C20 | C21 | H66 | 152.9° | 147.9° |
| H64 | C20 | C21 | H65 | 31.2° | 24.1° |
| H66 | C21 | C22 | H67 | 24.6° | 26.2° |
| H66 | C21 | C22 | H68 | 146.9° | 148.3° |
| H65 | C21 | C22 | H67 | 97.0° | 97.5° |
| H65 | C21 | C22 | H68 | 25.3° | 24.6° |
| H67 | C22 | N23 | H69 | 45.6° | 43.9° |
| H68 | C22 | N23 | H69 | 76.6° | 78.1° |
| H71 | C28 | C49 | H51 | 100.9° | 78.3° |
| H81 | C35 | H80 | H79 | 120.0° | 120.1° |
| H94 | C45 | C46 | H52 | 102.7° | 78.2° |
| H93 | C45 | C46 | H52 | 18.1° | 44.2° |
| H52 | C46 | C49 | H51 | 0.3° | 0.1° |
| H97 | C47 | H95 | H96 | 120.0° | 120.0° |
| H98 | C48 | H99 | H10 | 120.0° | 120.0° |
