NUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | O14 | doub | 1.25Å | 1.25Å | |
| C13 | N15 | sing | 1.42Å | 1.42Å | |
| C17 | C16 | sing | 1.55Å | 1.55Å | |
| C17 | O18 | doub | 1.23Å | 1.23Å | |
| C17 | N19 | sing | 1.37Å | 1.37Å | |
| C20 | C21 | doub | 1.43Å | 1.43Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C20 | C32 | sing | 1.44Å | 1.44Å | Aromatic |
| C21 | C22 | sing | 1.42Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.52Å | 1.52Å | |
| C22 | C31 | doub | 1.42Å | 1.42Å | Aromatic |
| O01 | C02 | doub | 1.40Å | 1.40Å | |
| C02 | N03 | sing | 1.33Å | 1.33Å | |
| C02 | N68 | sing | 1.37Å | 1.37Å | |
| N03 | C04 | sing | 1.47Å | 1.47Å | |
| C04 | C05 | sing | 1.54Å | 1.54Å | |
| C04 | C08 | sing | 1.52Å | 1.52Å | |
| C05 | C06 | sing | 1.55Å | 1.55Å | |
| C05 | N68 | sing | 1.47Å | 1.47Å | |
| C06 | S07 | sing | 1.74Å | 1.74Å | |
| S07 | C08 | sing | 1.82Å | 1.82Å | |
| C08 | C09 | sing | 1.55Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N15 | C16 | sing | 1.50Å | 1.50Å | |
| C23 | S24 | sing | 1.91Å | 1.91Å | |
| S24 | FE25 | sing | 2.28Å | 2.28Å | |
| FE25 | S26 | sing | 2.31Å | 2.31Å | |
| FE25 | S33 | sing | 2.21Å | 2.21Å | |
| FE25 | S66 | sing | 2.30Å | 2.30Å | |
| S26 | FE27 | sing | 2.22Å | 2.22Å | |
| S26 | FE65 | sing | 2.34Å | 2.34Å | |
| FE27 | S28 | sing | 2.31Å | 2.31Å | |
| FE27 | S33 | sing | 2.26Å | 2.26Å | |
| FE27 | S67 | sing | 2.31Å | 2.31Å | |
| S28 | C29 | sing | 1.90Å | 1.90Å | |
| C29 | C30 | sing | 1.52Å | 1.52Å | |
| C30 | C31 | sing | 1.41Å | 1.41Å | Aromatic |
| C30 | C32 | doub | 1.43Å | 1.43Å | Aromatic |
| S33 | FE34 | sing | 2.31Å | 2.31Å | |
| FE34 | S35 | sing | 2.31Å | 2.31Å | |
| FE34 | S66 | sing | 2.21Å | 2.21Å | |
| FE34 | S67 | sing | 2.32Å | 2.32Å | |
| S35 | C36 | sing | 1.91Å | 1.91Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C37 | C38 | doub | 1.42Å | 1.42Å | Aromatic |
| C37 | C62 | sing | 1.43Å | 1.43Å | Aromatic |
| C38 | C39 | sing | 1.42Å | 1.42Å | Aromatic |
| C39 | C40 | doub | 1.43Å | 1.43Å | Aromatic |
| C39 | C63 | sing | 1.53Å | 1.53Å | |
| C40 | C41 | sing | 1.50Å | 1.50Å | Aromatic |
| C41 | N42 | sing | 1.47Å | 1.47Å | |
| C41 | C62 | doub | 1.51Å | 1.51Å | Aromatic |
| N42 | C43 | sing | 1.42Å | 1.42Å | |
| C43 | O44 | doub | 1.24Å | 1.24Å | |
| C43 | C45 | sing | 1.58Å | 1.58Å | |
| C45 | N46 | sing | 1.48Å | 1.48Å | |
| N46 | C47 | sing | 1.42Å | 1.42Å | |
| C47 | O48 | doub | 1.25Å | 1.25Å | |
| C47 | C49 | sing | 1.52Å | 1.52Å | |
| C49 | C50 | sing | 1.53Å | 1.53Å | |
| C50 | C51 | sing | 1.51Å | 1.51Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C52 | C53 | sing | 1.54Å | 1.54Å | |
| C53 | S54 | sing | 1.81Å | 1.81Å | |
| C53 | C61 | sing | 1.54Å | 1.54Å | |
| S54 | C55 | sing | 1.79Å | 1.79Å | |
| C55 | C56 | sing | 1.54Å | 1.54Å | |
| C56 | N57 | sing | 1.49Å | 1.49Å | |
| C56 | C61 | sing | 1.56Å | 1.56Å | |
| N57 | C58 | sing | 1.37Å | 1.37Å | |
| C58 | O59 | doub | 1.38Å | 1.38Å | |
| C58 | N60 | sing | 1.32Å | 1.32Å | |
| N60 | C61 | sing | 1.45Å | 1.45Å | |
| C63 | S64 | sing | 1.91Å | 1.91Å | |
| S64 | FE65 | sing | 2.32Å | 2.32Å | |
| FE65 | S66 | sing | 2.30Å | 2.30Å | |
| FE65 | S67 | sing | 2.26Å | 2.26Å | |
| C10 | H1 | sing | 1.10Å | 1.10Å | |
| C10 | H2 | sing | 1.10Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| N03 | H4 | sing | 1.00Å | 1.00Å | |
| C04 | H5 | sing | 1.10Å | 1.10Å | |
| C05 | H6 | sing | 1.10Å | 1.10Å | |
| C06 | H7 | sing | 1.10Å | 1.10Å | |
| C06 | H8 | sing | 1.10Å | 1.10Å | |
| C08 | H9 | sing | 1.10Å | 1.10Å | |
| C09 | H10 | sing | 1.10Å | 1.10Å | |
| C09 | H11 | sing | 1.10Å | 1.10Å | |
| C11 | H12 | sing | 1.10Å | 1.10Å | |
| C11 | H13 | sing | 1.10Å | 1.10Å | |
| C12 | H14 | sing | 1.10Å | 1.10Å | |
| C12 | H15 | sing | 1.10Å | 1.10Å | |
| N15 | H16 | sing | 1.00Å | 1.00Å | |
| C16 | H17 | sing | 1.10Å | 1.10Å | |
| C16 | H18 | sing | 1.10Å | 1.10Å | |
| N19 | H19 | sing | 1.00Å | 1.00Å | |
| C23 | H20 | sing | 1.10Å | 1.10Å | |
| C23 | H21 | sing | 1.10Å | 1.10Å | |
| C29 | H22 | sing | 1.10Å | 1.10Å | |
| C29 | H23 | sing | 1.10Å | 1.10Å | |
| C31 | H24 | sing | 1.08Å | 1.08Å | |
| C32 | H25 | sing | 1.08Å | 1.08Å | |
| C36 | H26 | sing | 1.10Å | 1.10Å | |
| C36 | H27 | sing | 1.10Å | 1.10Å | |
| C38 | H28 | sing | 1.08Å | 1.08Å | |
| C40 | H29 | sing | 1.08Å | 1.08Å | |
| N42 | H30 | sing | 1.00Å | 1.00Å | |
| C45 | H31 | sing | 1.10Å | 1.10Å | |
| C45 | H32 | sing | 1.10Å | 1.10Å | |
| N46 | H33 | sing | 1.00Å | 1.00Å | |
| C49 | H34 | sing | 1.10Å | 1.10Å | |
| C49 | H35 | sing | 1.10Å | 1.10Å | |
| C50 | H36 | sing | 1.10Å | 1.10Å | |
| C50 | H37 | sing | 1.10Å | 1.10Å | |
| C51 | H38 | sing | 1.10Å | 1.10Å | |
| C51 | H39 | sing | 1.10Å | 1.10Å | |
| C52 | H40 | sing | 1.10Å | 1.10Å | |
| C52 | H41 | sing | 1.10Å | 1.10Å | |
| C53 | H42 | sing | 1.10Å | 1.10Å | |
| C55 | H43 | sing | 1.10Å | 1.10Å | |
| C55 | H44 | sing | 1.10Å | 1.10Å | |
| C56 | H45 | sing | 1.10Å | 1.10Å | |
| N57 | H46 | sing | 1.00Å | 1.00Å | |
| N60 | H47 | sing | 1.00Å | 1.00Å | |
| C61 | H48 | sing | 1.10Å | 1.10Å | |
| C62 | H49 | sing | 1.08Å | 1.08Å | |
| C63 | H50 | sing | 1.10Å | 1.10Å | |
| C63 | H51 | sing | 1.10Å | 1.10Å | |
| N68 | H52 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 116.0° | 116.0° |
| C10 | C09 | C08 | 113.0° | 113.0° |
| C09 | C10 | H1 | 107.8° | 107.8° |
| C09 | C10 | H2 | 107.8° | 107.8° |
| C10 | C09 | H10 | 108.6° | 108.6° |
| C10 | C09 | H11 | 108.6° | 108.6° |
| C10 | C11 | C12 | 111.7° | 111.7° |
| C11 | C10 | H1 | 107.8° | 107.8° |
| C11 | C10 | H2 | 107.8° | 107.8° |
| C10 | C11 | H12 | 108.9° | 108.9° |
| C10 | C11 | H13 | 108.9° | 108.9° |
| C12 | C13 | O14 | 120.4° | 120.4° |
| C12 | C13 | N15 | 116.7° | 116.7° |
| C13 | C12 | C11 | 109.2° | 109.2° |
| C13 | C12 | H14 | 109.5° | 109.5° |
| C13 | C12 | H15 | 109.5° | 109.5° |
| O14 | C13 | N15 | 122.9° | 122.9° |
| C13 | N15 | C16 | 121.5° | 121.5° |
| C13 | N15 | H16 | 119.3° | 119.3° |
| C16 | C17 | O18 | 116.7° | 116.7° |
| C16 | C17 | N19 | 120.2° | 120.2° |
| C17 | C16 | N15 | 117.1° | 117.1° |
| C17 | C16 | H17 | 107.5° | 107.5° |
| C17 | C16 | H18 | 107.5° | 107.5° |
| O18 | C17 | N19 | 119.7° | 119.7° |
| C17 | N19 | C20 | 129.0° | 129.0° |
| C17 | N19 | H19 | 115.6° | 115.5° |
| C21 | C20 | N19 | 121.0° | 121.0° |
| C21 | C20 | C32 | 116.6° | 116.6° |
| C20 | C21 | C22 | 120.7° | 120.7° |
| C20 | C21 | H3 | 119.7° | 119.7° |
| N19 | C20 | C32 | 119.4° | 119.4° |
| C20 | N19 | H19 | 115.5° | 115.6° |
| C20 | C32 | C30 | 121.1° | 121.1° |
| C20 | C32 | H25 | 119.4° | 119.4° |
| C21 | C22 | C23 | 122.2° | 122.2° |
| C21 | C22 | C31 | 115.4° | 115.4° |
| C22 | C21 | H3 | 119.6° | 119.6° |
| C23 | C22 | C31 | 118.7° | 118.7° |
| C22 | C23 | S24 | 119.6° | 119.6° |
| C22 | C23 | H20 | 106.9° | 106.9° |
| C22 | C23 | H21 | 106.9° | 106.9° |
| C22 | C31 | C30 | 118.4° | 118.4° |
| C22 | C31 | H24 | 120.8° | 120.8° |
| O01 | C02 | N03 | 119.2° | 119.2° |
| O01 | C02 | N68 | 124.7° | 124.7° |
| N03 | C02 | N68 | 111.7° | 111.7° |
| C02 | N03 | C04 | 110.0° | 110.0° |
| C02 | N03 | H4 | 125.0° | 125.0° |
| C02 | N68 | C05 | 108.4° | 108.4° |
| C02 | N68 | H52 | 125.8° | 125.8° |
| N03 | C04 | C05 | 102.0° | 102.0° |
| N03 | C04 | C08 | 105.8° | 105.8° |
| C04 | N03 | H4 | 125.0° | 125.0° |
| N03 | C04 | H5 | 113.5° | 113.5° |
| C05 | C04 | C08 | 109.9° | 109.9° |
| C04 | C05 | C06 | 107.8° | 107.8° |
| C04 | C05 | N68 | 104.5° | 104.5° |
| C05 | C04 | H5 | 112.3° | 112.3° |
| C04 | C05 | H6 | 111.1° | 111.1° |
| C04 | C08 | S07 | 107.3° | 107.3° |
| C04 | C08 | C09 | 116.4° | 116.4° |
| C08 | C04 | H5 | 112.7° | 112.7° |
| C04 | C08 | H9 | 105.0° | 105.0° |
| C06 | C05 | N68 | 109.9° | 109.9° |
| C05 | C06 | S07 | 111.2° | 111.2° |
| C06 | C05 | H6 | 111.0° | 111.0° |
| C05 | C06 | H7 | 109.0° | 109.0° |
| C05 | C06 | H8 | 109.0° | 109.0° |
| N68 | C05 | H6 | 112.3° | 112.3° |
| C05 | N68 | H52 | 125.8° | 125.8° |
| C06 | S07 | C08 | 91.0° | 91.0° |
| S07 | C06 | H7 | 109.0° | 109.0° |
| S07 | C06 | H8 | 109.0° | 109.0° |
| S07 | C08 | C09 | 119.0° | 119.0° |
| S07 | C08 | H9 | 102.5° | 102.5° |
| C09 | C08 | H9 | 104.6° | 104.6° |
| C08 | C09 | H10 | 108.6° | 108.6° |
| C08 | C09 | H11 | 108.6° | 108.6° |
| C12 | C11 | H12 | 108.9° | 108.9° |
| C12 | C11 | H13 | 108.9° | 108.9° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.6° |
| C16 | N15 | H16 | 119.2° | 119.2° |
| N15 | C16 | H17 | 107.5° | 107.5° |
| N15 | C16 | H18 | 107.5° | 107.5° |
| C23 | S24 | FE25 | 109.2° | 109.2° |
| S24 | C23 | H20 | 106.9° | 106.9° |
| S24 | C23 | H21 | 106.9° | 106.9° |
| S24 | FE25 | S26 | 123.9° | 123.9° |
| S24 | FE25 | S33 | 98.8° | 98.8° |
| S24 | FE25 | S66 | 118.0° | 118.0° |
| S26 | FE25 | S33 | 120.7° | 120.7° |
| S26 | FE25 | S66 | 96.1° | 96.1° |
| FE25 | S26 | FE27 | 57.7° | 57.7° |
| FE25 | S26 | FE65 | 75.6° | 75.6° |
| S33 | FE25 | S66 | 97.4° | 97.4° |
| FE25 | S33 | FE27 | 58.6° | 58.6° |
| FE25 | S33 | FE34 | 75.4° | 75.4° |
| FE25 | S66 | FE34 | 75.4° | 75.4° |
| FE25 | S66 | FE65 | 76.5° | 76.5° |
| FE27 | S26 | FE65 | 74.0° | 74.0° |
| S26 | FE27 | S28 | 106.5° | 106.5° |
| S26 | FE27 | S33 | 122.1° | 122.1° |
| S26 | FE27 | S67 | 99.3° | 99.3° |
| S26 | FE65 | S64 | 127.8° | 127.8° |
| S26 | FE65 | S66 | 95.3° | 95.3° |
| S26 | FE65 | S67 | 97.2° | 97.2° |
| S28 | FE27 | S33 | 105.8° | 105.8° |
| S28 | FE27 | S67 | 127.9° | 127.9° |
| FE27 | S28 | C29 | 104.0° | 104.0° |
| S33 | FE27 | S67 | 97.1° | 97.1° |
| FE27 | S33 | FE34 | 75.2° | 75.2° |
| FE27 | S67 | FE34 | 74.2° | 74.2° |
| FE27 | S67 | FE65 | 74.0° | 74.0° |
| S28 | C29 | C30 | 117.9° | 117.9° |
| S28 | C29 | H22 | 107.3° | 107.3° |
| S28 | C29 | H23 | 107.3° | 107.3° |
| C29 | C30 | C31 | 117.6° | 117.6° |
| C29 | C30 | C32 | 119.7° | 119.7° |
| C30 | C29 | H22 | 107.3° | 107.3° |
| C30 | C29 | H23 | 107.4° | 107.3° |
| C31 | C30 | C32 | 115.8° | 115.8° |
| C30 | C31 | H24 | 120.8° | 120.8° |
| C30 | C32 | H25 | 119.5° | 119.5° |
| S33 | FE34 | S35 | 112.8° | 112.8° |
| S33 | FE34 | S66 | 97.3° | 97.3° |
| S33 | FE34 | S67 | 95.5° | 95.5° |
| S35 | FE34 | S66 | 99.1° | 99.1° |
| S35 | FE34 | S67 | 128.1° | 128.1° |
| FE34 | S35 | C36 | 115.3° | 115.3° |
| S66 | FE34 | S67 | 120.1° | 120.1° |
| FE34 | S66 | FE65 | 60.4° | 60.4° |
| FE34 | S67 | FE65 | 59.4° | 59.4° |
| S35 | C36 | C37 | 119.2° | 119.2° |
| S35 | C36 | H26 | 107.0° | 107.0° |
| S35 | C36 | H27 | 107.0° | 107.0° |
| C36 | C37 | C38 | 116.1° | 116.1° |
| C36 | C37 | C62 | 122.4° | 122.4° |
| C37 | C36 | H26 | 107.0° | 107.0° |
| C37 | C36 | H27 | 107.0° | 107.0° |
| C38 | C37 | C62 | 113.9° | 113.9° |
| C37 | C38 | C39 | 120.1° | 120.1° |
| C37 | C38 | H28 | 120.0° | 120.0° |
| C37 | C62 | C41 | 119.6° | 119.6° |
| C37 | C62 | H49 | 120.2° | 120.2° |
| C38 | C39 | C40 | 112.9° | 112.9° |
| C38 | C39 | C63 | 116.2° | 116.2° |
| C39 | C38 | H28 | 120.0° | 120.0° |
| C40 | C39 | C63 | 122.1° | 122.1° |
| C39 | C40 | C41 | 117.6° | 117.6° |
| C39 | C40 | H29 | 121.2° | 121.2° |
| C39 | C63 | S64 | 119.1° | 119.1° |
| C39 | C63 | H50 | 107.0° | 107.0° |
| C39 | C63 | H51 | 107.0° | 107.0° |
| C40 | C41 | N42 | 114.8° | 114.8° |
| C40 | C41 | C62 | 112.6° | 112.6° |
| C41 | C40 | H29 | 121.2° | 121.2° |
| N42 | C41 | C62 | 119.2° | 119.2° |
| C41 | N42 | C43 | 132.3° | 132.3° |
| C41 | N42 | H30 | 113.9° | 113.9° |
| C41 | C62 | H49 | 120.2° | 120.2° |
| N42 | C43 | O44 | 125.4° | 125.4° |
| N42 | C43 | C45 | 115.3° | 115.3° |
| C43 | N42 | H30 | 113.9° | 113.9° |
| O44 | C43 | C45 | 111.7° | 111.7° |
| C43 | C45 | N46 | 116.1° | 116.1° |
| C43 | C45 | H31 | 107.8° | 107.8° |
| C43 | C45 | H32 | 107.8° | 107.8° |
| C45 | N46 | C47 | 116.4° | 116.4° |
| N46 | C45 | H31 | 107.8° | 107.8° |
| N46 | C45 | H32 | 107.8° | 107.8° |
| C45 | N46 | H33 | 121.8° | 121.8° |
| N46 | C47 | O48 | 120.7° | 120.7° |
| N46 | C47 | C49 | 124.6° | 124.6° |
| C47 | N46 | H33 | 121.8° | 121.8° |
| O48 | C47 | C49 | 113.7° | 113.7° |
| C47 | C49 | C50 | 113.2° | 113.2° |
| C47 | C49 | H34 | 108.5° | 108.5° |
| C47 | C49 | H35 | 108.5° | 108.5° |
| C49 | C50 | C51 | 103.7° | 103.7° |
| C50 | C49 | H34 | 108.5° | 108.5° |
| C50 | C49 | H35 | 108.5° | 108.5° |
| C49 | C50 | H36 | 110.9° | 110.9° |
| C49 | C50 | H37 | 110.9° | 110.9° |
| C50 | C51 | C52 | 111.5° | 111.5° |
| C51 | C50 | H36 | 110.9° | 110.9° |
| C51 | C50 | H37 | 110.9° | 110.9° |
| C50 | C51 | H38 | 108.9° | 108.9° |
| C50 | C51 | H39 | 109.0° | 109.0° |
| C51 | C52 | C53 | 114.1° | 114.1° |
| C52 | C51 | H38 | 109.0° | 109.0° |
| C52 | C51 | H39 | 108.9° | 108.9° |
| C51 | C52 | H40 | 108.3° | 108.3° |
| C51 | C52 | H41 | 108.3° | 108.3° |
| C52 | C53 | S54 | 118.3° | 118.3° |
| C52 | C53 | C61 | 118.5° | 118.5° |
| C53 | C52 | H40 | 108.3° | 108.3° |
| C53 | C52 | H41 | 108.3° | 108.3° |
| C52 | C53 | H42 | 104.9° | 104.9° |
| S54 | C53 | C61 | 105.5° | 105.5° |
| C53 | S54 | C55 | 89.0° | 89.0° |
| S54 | C53 | H42 | 102.7° | 102.7° |
| C53 | C61 | C56 | 107.9° | 107.9° |
| C53 | C61 | N60 | 107.8° | 107.8° |
| C61 | C53 | H42 | 104.9° | 104.9° |
| C53 | C61 | H48 | 112.1° | 112.2° |
| S54 | C55 | C56 | 105.2° | 105.2° |
| S54 | C55 | H43 | 110.5° | 110.5° |
| S54 | C55 | H44 | 110.5° | 110.5° |
| C55 | C56 | N57 | 115.1° | 115.1° |
| C55 | C56 | C61 | 108.6° | 108.6° |
| C56 | C55 | H43 | 110.5° | 110.5° |
| C56 | C55 | H44 | 110.5° | 110.5° |
| C55 | C56 | H45 | 109.7° | 109.7° |
| N57 | C56 | C61 | 103.4° | 103.4° |
| C56 | N57 | C58 | 107.5° | 107.5° |
| N57 | C56 | H45 | 110.4° | 110.4° |
| C56 | N57 | H46 | 126.2° | 126.2° |
| C56 | C61 | N60 | 103.1° | 103.1° |
| C61 | C56 | H45 | 109.4° | 109.4° |
| C56 | C61 | H48 | 111.8° | 111.9° |
| N57 | C58 | O59 | 121.5° | 121.5° |
| N57 | C58 | N60 | 113.1° | 113.1° |
| C58 | N57 | H46 | 126.3° | 126.3° |
| O59 | C58 | N60 | 120.7° | 120.7° |
| C58 | N60 | C61 | 109.9° | 109.9° |
| C58 | N60 | H47 | 125.0° | 125.0° |
| C61 | N60 | H47 | 125.0° | 125.0° |
| N60 | C61 | H48 | 113.6° | 113.5° |
| C63 | S64 | FE65 | 114.7° | 114.7° |
| S64 | C63 | H50 | 107.0° | 107.0° |
| S64 | C63 | H51 | 107.0° | 107.0° |
| S64 | FE65 | S66 | 108.2° | 108.2° |
| S64 | FE65 | S67 | 109.8° | 109.8° |
| S66 | FE65 | S67 | 118.8° | 118.8° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.4° | 109.4° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.5° |
| H31 | C45 | H32 | 109.5° | 109.5° |
| H34 | C49 | H35 | 109.4° | 109.5° |
| H36 | C50 | H37 | 109.5° | 109.5° |
| H38 | C51 | H39 | 109.5° | 109.5° |
| H40 | C52 | H41 | 109.5° | 109.4° |
| H43 | C55 | H44 | 109.5° | 109.5° |
| H50 | C63 | H51 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 120.9° | 120.9° |
| C09 | C10 | C11 | H2 | 121.0° | 120.9° |
| C10 | C09 | C08 | C04 | 176.0° | 176.0° |
| C10 | C09 | C08 | S07 | 45.0° | 45.0° |
| C10 | C09 | C08 | H10 | 120.5° | 120.5° |
| C10 | C09 | C08 | H11 | 120.5° | 120.5° |
| C09 | C10 | C11 | C12 | 160.7° | 160.7° |
| C09 | C10 | H1 | H2 | 117.0° | 117.0° |
| C10 | C09 | C08 | H9 | 68.6° | 68.6° |
| C10 | C09 | H10 | H11 | 118.4° | 118.4° |
| C09 | C10 | C11 | H12 | 78.9° | 78.9° |
| C09 | C10 | C11 | H13 | 40.4° | 40.4° |
| C10 | C11 | C12 | C13 | 87.1° | 87.1° |
| C11 | C10 | C09 | C08 | 173.5° | 173.5° |
| C10 | C11 | C12 | H12 | 120.3° | 120.3° |
| C10 | C11 | C12 | H13 | 120.3° | 120.3° |
| C11 | C10 | H1 | H2 | 117.0° | 117.0° |
| C11 | C10 | C09 | H10 | 52.9° | 52.9° |
| C11 | C10 | C09 | H11 | 66.0° | 66.0° |
| C10 | C11 | H12 | H13 | 119.0° | 119.0° |
| C10 | C11 | C12 | H14 | 152.9° | 153.0° |
| C10 | C11 | C12 | H15 | 32.9° | 32.9° |
| C12 | C13 | O14 | N15 | 179.9° | 179.9° |
| C13 | C12 | C11 | H14 | 120.0° | 119.9° |
| C13 | C12 | C11 | H15 | 120.0° | 120.0° |
| C12 | C13 | N15 | C16 | 178.1° | 178.1° |
| C13 | C12 | C11 | H12 | 152.6° | 152.6° |
| C13 | C12 | C11 | H13 | 33.2° | 33.2° |
| C13 | C12 | H14 | H15 | 120.1° | 120.1° |
| C12 | C13 | N15 | H16 | 1.9° | 1.9° |
| O14 | C13 | C12 | C11 | 28.9° | 28.9° |
| O14 | C13 | N15 | C16 | 1.8° | 1.8° |
| O14 | C13 | C12 | H14 | 91.1° | 91.0° |
| O14 | C13 | C12 | H15 | 148.8° | 148.9° |
| O14 | C13 | N15 | H16 | 178.2° | 178.2° |
| C13 | N15 | C16 | C17 | 115.0° | 115.0° |
| N15 | C13 | C12 | C11 | 151.0° | 151.0° |
| C13 | N15 | C16 | H16 | 180.0° | 180.0° |
| N15 | C13 | C12 | H14 | 89.0° | 89.0° |
| N15 | C13 | C12 | H15 | 31.1° | 31.0° |
| C13 | N15 | C16 | H17 | 123.8° | 123.8° |
| C13 | N15 | C16 | H18 | 6.1° | 6.1° |
| C16 | C17 | O18 | N19 | 159.3° | 159.3° |
| C16 | C17 | N19 | C20 | 136.2° | 136.2° |
| C17 | C16 | N15 | H17 | 121.1° | 121.1° |
| C17 | C16 | N15 | H18 | 121.1° | 121.1° |
| C17 | C16 | N15 | H16 | 64.9° | 65.0° |
| C17 | C16 | H17 | H18 | 116.5° | 116.5° |
| C16 | C17 | N19 | H19 | 43.9° | 43.9° |
| O18 | C17 | N19 | C20 | 22.4° | 22.4° |
| O18 | C17 | C16 | N15 | 22.5° | 22.5° |
| O18 | C17 | C16 | H17 | 98.6° | 98.6° |
| O18 | C17 | C16 | H18 | 143.6° | 143.6° |
| O18 | C17 | N19 | H19 | 157.5° | 157.5° |
| C17 | N19 | C20 | C21 | 129.8° | 129.8° |
| C17 | N19 | C20 | H19 | 180.0° | 180.0° |
| C17 | N19 | C20 | C32 | 70.4° | 70.4° |
| N19 | C17 | C16 | N15 | 136.7° | 136.7° |
| N19 | C17 | C16 | H17 | 102.1° | 102.1° |
| N19 | C17 | C16 | H18 | 15.7° | 15.7° |
| C21 | C20 | N19 | C32 | 159.8° | 159.8° |
| C20 | C21 | C22 | H3 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 130.6° | 130.6° |
| C20 | C21 | C22 | C31 | 27.7° | 27.7° |
| C21 | C20 | C32 | C30 | 10.7° | 10.7° |
| C21 | C20 | N19 | H19 | 50.2° | 50.2° |
| C21 | C20 | C32 | H25 | 169.3° | 169.3° |
| N19 | C20 | C21 | C22 | 146.2° | 146.2° |
| N19 | C20 | C32 | C30 | 149.9° | 149.9° |
| N19 | C20 | C21 | H3 | 33.9° | 33.9° |
| N19 | C20 | C32 | H25 | 30.1° | 30.1° |
| C32 | C20 | C21 | C22 | 14.1° | 14.1° |
| C20 | C32 | C30 | C29 | 129.1° | 129.1° |
| C20 | C32 | C30 | C31 | 21.1° | 21.1° |
| C20 | C32 | C30 | H25 | 180.0° | 180.0° |
| C32 | C20 | C21 | H3 | 165.8° | 165.8° |
| C32 | C20 | N19 | H19 | 109.6° | 109.5° |
| C21 | C22 | C23 | C31 | 157.6° | 157.6° |
| C21 | C22 | C23 | S24 | 36.8° | 36.8° |
| C21 | C22 | C31 | C30 | 38.6° | 38.6° |
| C21 | C22 | C23 | H20 | 158.3° | 158.3° |
| C21 | C22 | C23 | H21 | 84.6° | 84.6° |
| C21 | C22 | C31 | H24 | 141.4° | 141.4° |
| C22 | C23 | S24 | H20 | 121.5° | 121.5° |
| C22 | C23 | S24 | H21 | 121.4° | 121.4° |
| C22 | C23 | S24 | FE25 | 77.3° | 77.3° |
| C23 | C22 | C31 | C30 | 120.5° | 120.5° |
| C23 | C22 | C21 | H3 | 49.4° | 49.4° |
| C22 | C23 | H20 | H21 | 115.4° | 115.4° |
| C23 | C22 | C31 | H24 | 59.5° | 59.5° |
| C31 | C22 | C23 | S24 | 120.8° | 120.8° |
| C22 | C31 | C30 | C29 | 115.6° | 115.6° |
| C22 | C31 | C30 | H24 | 180.0° | 180.0° |
| C22 | C31 | C30 | C32 | 35.3° | 35.3° |
| C31 | C22 | C21 | H3 | 152.2° | 152.2° |
| C31 | C22 | C23 | H20 | 0.7° | 0.7° |
| C31 | C22 | C23 | H21 | 117.8° | 117.8° |
| O01 | C02 | N03 | N68 | 157.4° | 157.4° |
| O01 | C02 | N03 | C04 | 175.6° | 175.6° |
| O01 | C02 | N68 | C05 | 164.9° | 164.9° |
| O01 | C02 | N03 | H4 | 4.4° | 4.4° |
| O01 | C02 | N68 | H52 | 15.1° | 15.1° |
| C02 | N03 | C04 | H4 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 18.7° | 18.7° |
| C02 | N03 | C04 | C08 | 133.6° | 133.6° |
| N03 | C02 | N68 | C05 | 9.0° | 9.0° |
| C02 | N03 | C04 | H5 | 102.3° | 102.3° |
| N03 | C02 | N68 | H52 | 171.0° | 171.0° |
| N68 | C02 | N03 | C04 | 18.2° | 18.2° |
| C02 | N68 | C05 | C04 | 3.2° | 3.2° |
| C02 | N68 | C05 | C06 | 112.2° | 112.2° |
| C02 | N68 | C05 | H52 | 180.0° | 180.0° |
| N68 | C02 | N03 | H4 | 161.8° | 161.8° |
| C02 | N68 | C05 | H6 | 123.7° | 123.7° |
| N03 | C04 | C05 | C08 | 111.9° | 111.9° |
| N03 | C04 | C05 | H5 | 121.9° | 121.8° |
| N03 | C04 | C08 | H5 | 124.6° | 124.6° |
| N03 | C04 | C05 | C06 | 104.3° | 104.3° |
| N03 | C04 | C05 | N68 | 12.6° | 12.6° |
| N03 | C04 | C08 | S07 | 80.9° | 80.9° |
| N03 | C04 | C08 | C09 | 55.3° | 55.3° |
| N03 | C04 | C05 | H6 | 133.9° | 133.9° |
| N03 | C04 | C08 | H9 | 170.5° | 170.5° |
| C05 | C04 | C08 | H5 | 126.1° | 126.1° |
| C04 | C05 | C06 | N68 | 113.3° | 113.3° |
| C04 | C05 | C06 | H6 | 121.9° | 121.9° |
| C04 | C05 | N68 | H6 | 120.5° | 120.5° |
| C04 | C05 | C06 | S07 | 17.7° | 17.7° |
| C05 | C04 | C08 | S07 | 28.4° | 28.4° |
| C05 | C04 | C08 | C09 | 164.7° | 164.7° |
| C05 | C04 | N03 | H4 | 161.3° | 161.3° |
| C04 | C05 | C06 | H7 | 102.5° | 102.5° |
| C04 | C05 | C06 | H8 | 138.0° | 138.0° |
| C05 | C04 | C08 | H9 | 80.2° | 80.2° |
| C04 | C05 | N68 | H52 | 176.8° | 176.8° |
| C08 | C04 | C05 | C06 | 7.6° | 7.6° |
| C08 | C04 | C05 | N68 | 124.4° | 124.4° |
| C04 | C08 | S07 | C06 | 33.7° | 33.7° |
| C04 | C08 | S07 | C09 | 134.9° | 134.9° |
| C04 | C08 | S07 | H9 | 110.3° | 110.3° |
| C04 | C08 | C09 | H9 | 115.4° | 115.4° |
| C08 | C04 | N03 | H4 | 46.4° | 46.4° |
| C08 | C04 | C05 | H6 | 114.3° | 114.3° |
| C04 | C08 | C09 | H10 | 63.4° | 63.4° |
| C04 | C08 | C09 | H11 | 55.5° | 55.5° |
| C06 | C05 | N68 | H6 | 124.1° | 124.1° |
| C05 | C06 | S07 | H7 | 120.3° | 120.3° |
| C05 | C06 | S07 | H8 | 120.3° | 120.2° |
| C05 | C06 | S07 | C08 | 30.0° | 30.0° |
| C06 | C05 | C04 | H5 | 133.9° | 133.9° |
| C05 | C06 | H7 | H8 | 119.2° | 119.2° |
| C06 | C05 | N68 | H52 | 67.8° | 67.8° |
| N68 | C05 | C06 | S07 | 95.6° | 95.6° |
| N68 | C05 | C04 | H5 | 109.3° | 109.3° |
| N68 | C05 | C06 | H7 | 144.2° | 144.2° |
| N68 | C05 | C06 | H8 | 24.7° | 24.7° |
| C06 | S07 | C08 | C09 | 168.7° | 168.7° |
| S07 | C06 | C05 | H6 | 139.6° | 139.6° |
| S07 | C06 | H7 | H8 | 119.2° | 119.2° |
| C06 | S07 | C08 | H9 | 76.6° | 76.6° |
| S07 | C08 | C09 | H9 | 113.6° | 113.6° |
| S07 | C08 | C04 | H5 | 154.5° | 154.5° |
| C08 | S07 | C06 | H7 | 90.3° | 90.3° |
| C08 | S07 | C06 | H8 | 150.2° | 150.2° |
| S07 | C08 | C09 | H10 | 165.6° | 165.6° |
| S07 | C08 | C09 | H11 | 75.5° | 75.5° |
| C08 | C09 | C10 | H1 | 52.5° | 52.5° |
| C08 | C09 | C10 | H2 | 65.6° | 65.6° |
| C09 | C08 | C04 | H5 | 69.2° | 69.3° |
| C08 | C09 | H10 | H11 | 118.4° | 118.4° |
| C12 | C11 | C10 | H1 | 39.8° | 39.8° |
| C12 | C11 | C10 | H2 | 78.3° | 78.3° |
| C12 | C11 | H12 | H13 | 119.0° | 119.0° |
| C11 | C12 | H14 | H15 | 120.1° | 120.1° |
| N15 | C16 | H17 | H18 | 116.5° | 116.5° |
| C23 | S24 | FE25 | S26 | 66.1° | 66.1° |
| C23 | S24 | FE25 | S33 | 70.5° | 70.5° |
| C23 | S24 | FE25 | S66 | 173.8° | 173.8° |
| S24 | C23 | H20 | H21 | 115.4° | 115.4° |
| S24 | FE25 | S26 | S33 | 127.8° | 127.8° |
| S24 | FE25 | S26 | S66 | 129.8° | 129.8° |
| S24 | FE25 | S33 | S66 | 119.9° | 119.9° |
| S24 | FE25 | S26 | FE27 | 120.1° | 120.1° |
| S24 | FE25 | S26 | FE65 | 159.9° | 159.9° |
| S24 | FE25 | S33 | FE27 | 131.0° | 131.0° |
| S24 | FE25 | S33 | FE34 | 147.7° | 147.7° |
| S24 | FE25 | S66 | FE34 | 133.3° | 133.3° |
| S24 | FE25 | S66 | FE65 | 164.3° | 164.3° |
| FE25 | S24 | C23 | H20 | 44.1° | 44.1° |
| FE25 | S24 | C23 | H21 | 161.2° | 161.2° |
| S26 | FE25 | S33 | S66 | 101.7° | 101.7° |
| FE25 | S26 | FE27 | FE65 | 82.8° | 82.8° |
| FE25 | S26 | FE27 | S28 | 113.7° | 113.7° |
| S26 | FE25 | S33 | FE27 | 7.4° | 7.4° |
| FE25 | S26 | FE27 | S67 | 112.1° | 112.1° |
| S26 | FE25 | S33 | FE34 | 73.9° | 73.9° |
| S26 | FE25 | S66 | FE34 | 93.0° | 93.0° |
| FE25 | S26 | FE65 | S64 | 148.2° | 148.2° |
| S26 | FE25 | S66 | FE65 | 30.5° | 30.5° |
| FE25 | S26 | FE65 | S67 | 89.8° | 89.8° |
| S33 | FE25 | S26 | FE65 | 72.3° | 72.3° |
| FE25 | S33 | FE27 | S28 | 113.8° | 113.8° |
| FE25 | S33 | FE27 | FE34 | 81.7° | 81.7° |
| FE25 | S33 | FE27 | S67 | 113.5° | 113.5° |
| FE25 | S33 | FE34 | S35 | 132.2° | 132.2° |
| S33 | FE25 | S66 | FE34 | 29.1° | 29.1° |
| FE25 | S33 | FE34 | S67 | 92.3° | 92.3° |
| S33 | FE25 | S66 | FE65 | 91.6° | 91.6° |
| S66 | FE25 | S26 | FE27 | 110.1° | 110.1° |
| S66 | FE25 | S33 | FE27 | 109.1° | 109.1° |
| FE25 | S66 | FE34 | S35 | 142.3° | 142.3° |
| FE25 | S66 | FE34 | FE65 | 82.5° | 82.5° |
| FE25 | S66 | FE34 | S67 | 73.0° | 73.0° |
| FE25 | S66 | FE65 | S64 | 162.9° | 162.9° |
| FE25 | S66 | FE65 | S67 | 71.2° | 71.2° |
| S26 | FE27 | S28 | S33 | 131.3° | 131.3° |
| S26 | FE27 | S28 | S67 | 116.2° | 116.2° |
| S26 | FE27 | S33 | S67 | 105.7° | 105.7° |
| S26 | FE27 | S28 | C29 | 6.0° | 6.0° |
| S26 | FE27 | S33 | FE34 | 73.8° | 73.8° |
| S26 | FE27 | S67 | FE34 | 92.5° | 92.5° |
| FE27 | S26 | FE65 | S64 | 151.8° | 151.8° |
| FE27 | S26 | FE65 | S66 | 90.1° | 90.1° |
| FE27 | S26 | FE65 | S67 | 29.8° | 29.8° |
| FE65 | S26 | FE27 | S28 | 163.4° | 163.4° |
| FE65 | S26 | FE27 | S33 | 75.2° | 75.2° |
| S26 | FE65 | S66 | FE34 | 110.8° | 110.8° |
| S26 | FE65 | S67 | FE34 | 109.4° | 109.4° |
| S26 | FE65 | S64 | C63 | 128.3° | 128.3° |
| S26 | FE65 | S64 | S66 | 112.3° | 112.3° |
| S26 | FE65 | S64 | S67 | 116.6° | 116.6° |
| S26 | FE65 | S66 | S67 | 101.2° | 101.2° |
| S28 | FE27 | S33 | S67 | 132.7° | 132.7° |
| FE27 | S28 | C29 | C30 | 100.3° | 100.3° |
| S28 | FE27 | S33 | FE34 | 164.5° | 164.5° |
| S28 | FE27 | S67 | FE34 | 148.1° | 148.1° |
| S28 | FE27 | S67 | FE65 | 149.8° | 149.8° |
| FE27 | S28 | C29 | H22 | 138.5° | 138.5° |
| FE27 | S28 | C29 | H23 | 20.9° | 20.8° |
| S33 | FE27 | S28 | C29 | 137.3° | 137.3° |
| FE27 | S33 | FE34 | S35 | 167.0° | 167.0° |
| FE27 | S33 | FE34 | S66 | 89.8° | 89.8° |
| S33 | FE27 | S67 | FE34 | 31.8° | 31.8° |
| S33 | FE27 | S67 | FE65 | 93.8° | 93.8° |
| S67 | FE27 | S28 | C29 | 110.2° | 110.2° |
| FE27 | S67 | FE34 | S35 | 155.8° | 155.8° |
| FE27 | S67 | FE34 | S66 | 70.7° | 70.7° |
| FE27 | S67 | FE34 | FE65 | 80.5° | 80.5° |
| FE27 | S67 | FE65 | S64 | 163.2° | 163.2° |
| FE27 | S67 | FE65 | S66 | 71.6° | 71.6° |
| S28 | C29 | C30 | H22 | 121.2° | 121.2° |
| S28 | C29 | C30 | H23 | 121.2° | 121.2° |
| S28 | C29 | C30 | C31 | 8.8° | 8.8° |
| S28 | C29 | C30 | C32 | 140.9° | 140.9° |
| S28 | C29 | H22 | H23 | 116.2° | 116.2° |
| C29 | C30 | C31 | C32 | 150.9° | 150.9° |
| C30 | C29 | H22 | H23 | 116.2° | 116.2° |
| C29 | C30 | C31 | H24 | 64.4° | 64.4° |
| C29 | C30 | C32 | H25 | 50.9° | 50.9° |
| C31 | C30 | C29 | H22 | 112.3° | 112.3° |
| C31 | C30 | C29 | H23 | 130.0° | 130.0° |
| C31 | C30 | C32 | H25 | 158.9° | 158.9° |
| C32 | C30 | C29 | H22 | 97.9° | 97.9° |
| C32 | C30 | C29 | H23 | 19.7° | 19.7° |
| C32 | C30 | C31 | H24 | 144.7° | 144.7° |
| S33 | FE34 | S35 | S66 | 102.0° | 102.0° |
| S33 | FE34 | S35 | S67 | 117.6° | 117.6° |
| S33 | FE34 | S66 | S67 | 100.8° | 100.8° |
| S33 | FE34 | S35 | C36 | 135.9° | 135.9° |
| S33 | FE34 | S66 | FE65 | 110.2° | 110.2° |
| S33 | FE34 | S67 | FE65 | 111.5° | 111.5° |
| S35 | FE34 | S66 | S67 | 144.6° | 144.6° |
| FE34 | S35 | C36 | C37 | 90.3° | 90.3° |
| S35 | FE34 | S66 | FE65 | 135.2° | 135.2° |
| S35 | FE34 | S67 | FE65 | 123.7° | 123.7° |
| FE34 | S35 | C36 | H26 | 148.3° | 148.3° |
| FE34 | S35 | C36 | H27 | 31.0° | 31.0° |
| S66 | FE34 | S35 | C36 | 34.0° | 34.0° |
| FE34 | S66 | FE65 | S64 | 116.4° | 116.4° |
| S66 | FE34 | S67 | FE65 | 9.7° | 9.7° |
| S67 | FE34 | S35 | C36 | 106.5° | 106.5° |
| FE34 | S67 | FE65 | S64 | 116.0° | 116.0° |
| S35 | C36 | C37 | H26 | 121.4° | 121.4° |
| S35 | C36 | C37 | H27 | 121.4° | 121.4° |
| S35 | C36 | C37 | C38 | 54.9° | 54.9° |
| S35 | C36 | C37 | C62 | 157.3° | 157.3° |
| S35 | C36 | H26 | H27 | 115.6° | 115.6° |
| C36 | C37 | C38 | C62 | 150.5° | 150.5° |
| C36 | C37 | C38 | C39 | 109.1° | 109.1° |
| C36 | C37 | C62 | C41 | 117.5° | 117.5° |
| C37 | C36 | H26 | H27 | 115.6° | 115.6° |
| C36 | C37 | C38 | H28 | 70.9° | 70.9° |
| C36 | C37 | C62 | H49 | 62.5° | 62.5° |
| C37 | C38 | C39 | H28 | 180.0° | 180.0° |
| C37 | C38 | C39 | C40 | 47.5° | 47.5° |
| C37 | C38 | C39 | C63 | 100.6° | 100.6° |
| C38 | C37 | C62 | C41 | 31.0° | 31.0° |
| C38 | C37 | C36 | H26 | 176.3° | 176.3° |
| C38 | C37 | C36 | H27 | 66.4° | 66.4° |
| C38 | C37 | C62 | H49 | 149.1° | 149.1° |
| C62 | C37 | C38 | C39 | 41.4° | 41.4° |
| C37 | C62 | C41 | C40 | 27.7° | 27.7° |
| C37 | C62 | C41 | N42 | 166.6° | 166.6° |
| C37 | C62 | C41 | H49 | 180.0° | 180.0° |
| C62 | C37 | C36 | H26 | 35.9° | 35.9° |
| C62 | C37 | C36 | H27 | 81.4° | 81.4° |
| C62 | C37 | C38 | H28 | 138.6° | 138.6° |
| C38 | C39 | C40 | C63 | 146.0° | 146.0° |
| C38 | C39 | C40 | C41 | 42.9° | 42.9° |
| C38 | C39 | C63 | S64 | 66.2° | 66.2° |
| C38 | C39 | C40 | H29 | 137.1° | 137.1° |
| C38 | C39 | C63 | H50 | 172.4° | 172.4° |
| C38 | C39 | C63 | H51 | 55.2° | 55.2° |
| C39 | C40 | C41 | H29 | 180.0° | 180.0° |
| C39 | C40 | C41 | N42 | 174.4° | 174.4° |
| C39 | C40 | C41 | C62 | 33.6° | 33.6° |
| C40 | C39 | C63 | S64 | 148.8° | 148.8° |
| C40 | C39 | C38 | H28 | 132.5° | 132.5° |
| C40 | C39 | C63 | H50 | 27.4° | 27.4° |
| C40 | C39 | C63 | H51 | 89.8° | 89.8° |
| C63 | C39 | C40 | C41 | 103.2° | 103.2° |
| C39 | C63 | S64 | H50 | 121.4° | 121.4° |
| C39 | C63 | S64 | H51 | 121.4° | 121.4° |
| C39 | C63 | S64 | FE65 | 99.3° | 99.3° |
| C63 | C39 | C38 | H28 | 79.4° | 79.4° |
| C63 | C39 | C40 | H29 | 76.8° | 76.8° |
| C39 | C63 | H50 | H51 | 115.6° | 115.6° |
| C40 | C41 | N42 | C62 | 138.0° | 138.0° |
| C40 | C41 | N42 | C43 | 146.1° | 146.1° |
| C40 | C41 | N42 | H30 | 33.9° | 33.9° |
| C40 | C41 | C62 | H49 | 152.3° | 152.3° |
| C41 | N42 | C43 | H30 | 180.0° | 180.0° |
| C41 | N42 | C43 | O44 | 100.5° | 100.5° |
| C41 | N42 | C43 | C45 | 112.7° | 112.7° |
| N42 | C41 | C40 | H29 | 5.6° | 5.6° |
| N42 | C41 | C62 | H49 | 13.4° | 13.4° |
| C62 | C41 | N42 | C43 | 75.9° | 75.9° |
| C62 | C41 | C40 | H29 | 146.4° | 146.4° |
| C62 | C41 | N42 | H30 | 104.1° | 104.1° |
| N42 | C43 | O44 | C45 | 147.8° | 147.8° |
| N42 | C43 | C45 | N46 | 116.8° | 116.8° |
| N42 | C43 | C45 | H31 | 122.2° | 122.2° |
| N42 | C43 | C45 | H32 | 4.2° | 4.2° |
| O44 | C43 | C45 | N46 | 34.5° | 34.5° |
| O44 | C43 | N42 | H30 | 79.5° | 79.5° |
| O44 | C43 | C45 | H31 | 86.5° | 86.5° |
| O44 | C43 | C45 | H32 | 155.4° | 155.4° |
| C43 | C45 | N46 | H31 | 121.0° | 121.0° |
| C43 | C45 | N46 | H32 | 121.0° | 121.0° |
| C43 | C45 | N46 | C47 | 70.1° | 70.1° |
| C45 | C43 | N42 | H30 | 67.3° | 67.3° |
| C43 | C45 | H31 | H32 | 117.0° | 117.0° |
| C43 | C45 | N46 | H33 | 109.9° | 109.9° |
| C45 | N46 | C47 | H33 | 180.0° | 180.0° |
| C45 | N46 | C47 | O48 | 15.8° | 15.8° |
| C45 | N46 | C47 | C49 | 176.3° | 176.3° |
| N46 | C45 | H31 | H32 | 117.0° | 117.0° |
| N46 | C47 | O48 | C49 | 169.2° | 169.2° |
| N46 | C47 | C49 | C50 | 153.2° | 153.2° |
| C47 | N46 | C45 | H31 | 169.0° | 169.0° |
| C47 | N46 | C45 | H32 | 50.9° | 50.9° |
| N46 | C47 | C49 | H34 | 86.2° | 86.2° |
| N46 | C47 | C49 | H35 | 32.6° | 32.7° |
| O48 | C47 | C49 | C50 | 38.1° | 38.1° |
| O48 | C47 | N46 | H33 | 164.2° | 164.2° |
| O48 | C47 | C49 | H34 | 82.5° | 82.5° |
| O48 | C47 | C49 | H35 | 158.7° | 158.6° |
| C47 | C49 | C50 | H34 | 120.6° | 120.6° |
| C47 | C49 | C50 | H35 | 120.6° | 120.6° |
| C47 | C49 | C50 | C51 | 65.8° | 65.8° |
| C49 | C47 | N46 | H33 | 3.8° | 3.8° |
| C47 | C49 | H34 | H35 | 118.3° | 118.3° |
| C47 | C49 | C50 | H36 | 53.3° | 53.3° |
| C47 | C49 | C50 | H37 | 175.2° | 175.2° |
| C49 | C50 | C51 | H36 | 119.1° | 119.1° |
| C49 | C50 | C51 | H37 | 119.0° | 119.0° |
| C49 | C50 | C51 | C52 | 177.3° | 177.3° |
| C50 | C49 | H34 | H35 | 118.3° | 118.3° |
| C49 | C50 | H36 | H37 | 122.7° | 122.7° |
| C49 | C50 | C51 | H38 | 57.0° | 57.0° |
| C49 | C50 | C51 | H39 | 62.4° | 62.4° |
| C50 | C51 | C52 | H38 | 120.3° | 120.3° |
| C50 | C51 | C52 | H39 | 120.3° | 120.3° |
| C50 | C51 | C52 | C53 | 172.5° | 172.5° |
| C51 | C50 | C49 | H34 | 173.7° | 173.7° |
| C51 | C50 | C49 | H35 | 54.8° | 54.8° |
| C51 | C50 | H36 | H37 | 122.7° | 122.7° |
| C50 | C51 | H38 | H39 | 119.1° | 119.1° |
| C50 | C51 | C52 | H40 | 66.9° | 66.8° |
| C50 | C51 | C52 | H41 | 51.7° | 51.7° |
| C51 | C52 | C53 | H40 | 120.7° | 120.7° |
| C51 | C52 | C53 | H41 | 120.7° | 120.7° |
| C51 | C52 | C53 | S54 | 68.8° | 68.8° |
| C51 | C52 | C53 | C61 | 161.6° | 161.6° |
| C52 | C51 | C50 | H36 | 63.7° | 63.7° |
| C52 | C51 | C50 | H37 | 58.2° | 58.2° |
| C52 | C51 | H38 | H39 | 119.1° | 119.1° |
| C51 | C52 | H40 | H41 | 117.9° | 117.9° |
| C51 | C52 | C53 | H42 | 44.9° | 44.9° |
| C52 | C53 | S54 | C61 | 135.4° | 135.4° |
| C52 | C53 | S54 | H42 | 114.9° | 114.9° |
| C52 | C53 | C61 | H42 | 116.7° | 116.7° |
| C52 | C53 | S54 | C55 | 178.8° | 178.8° |
| C52 | C53 | C61 | C56 | 165.6° | 165.6° |
| C52 | C53 | C61 | N60 | 54.9° | 54.9° |
| C53 | C52 | C51 | H38 | 52.2° | 52.2° |
| C53 | C52 | C51 | H39 | 67.2° | 67.2° |
| C53 | C52 | H40 | H41 | 117.9° | 117.9° |
| C52 | C53 | C61 | H48 | 70.8° | 70.7° |
| S54 | C53 | C61 | H42 | 108.0° | 108.0° |
| C53 | S54 | C55 | C56 | 43.7° | 43.7° |
| S54 | C53 | C61 | C56 | 30.3° | 30.3° |
| S54 | C53 | C61 | N60 | 80.4° | 80.4° |
| S54 | C53 | C52 | H40 | 170.5° | 170.6° |
| S54 | C53 | C52 | H41 | 51.9° | 51.9° |
| C53 | S54 | C55 | H43 | 163.0° | 163.0° |
| C53 | S54 | C55 | H44 | 75.6° | 75.6° |
| S54 | C53 | C61 | H48 | 153.9° | 153.9° |
| C61 | C53 | S54 | C55 | 43.4° | 43.4° |
| C53 | C61 | C56 | C55 | 0.9° | 0.9° |
| C53 | C61 | C56 | N57 | 121.9° | 121.9° |
| C53 | C61 | C56 | N60 | 113.9° | 113.9° |
| C53 | C61 | C56 | H48 | 123.8° | 123.8° |
| C53 | C61 | N60 | C58 | 129.8° | 129.8° |
| C53 | C61 | N60 | H48 | 124.8° | 124.8° |
| C61 | C53 | C52 | H40 | 40.9° | 40.9° |
| C61 | C53 | C52 | H41 | 77.7° | 77.7° |
| C53 | C61 | C56 | H45 | 120.5° | 120.5° |
| C53 | C61 | N60 | H47 | 50.2° | 50.2° |
| S54 | C55 | C56 | H43 | 119.3° | 119.3° |
| S54 | C55 | C56 | H44 | 119.3° | 119.3° |
| S54 | C55 | C56 | N57 | 83.4° | 83.4° |
| S54 | C55 | C56 | C61 | 32.0° | 32.0° |
| C55 | S54 | C53 | H42 | 66.3° | 66.3° |
| S54 | C55 | H43 | H44 | 122.0° | 122.0° |
| S54 | C55 | C56 | H45 | 151.5° | 151.5° |
| C55 | C56 | N57 | C61 | 118.3° | 118.3° |
| C55 | C56 | N57 | H45 | 124.8° | 124.8° |
| C55 | C56 | C61 | H45 | 119.6° | 119.6° |
| C55 | C56 | N57 | C58 | 120.1° | 120.1° |
| C55 | C56 | C61 | N60 | 114.7° | 114.7° |
| C56 | C55 | H43 | H44 | 121.9° | 121.9° |
| C55 | C56 | N57 | H46 | 59.9° | 59.9° |
| C55 | C56 | C61 | H48 | 122.9° | 123.0° |
| N57 | C56 | C61 | H45 | 117.6° | 117.6° |
| C56 | N57 | C58 | H46 | 180.0° | 180.0° |
| C56 | N57 | C58 | O59 | 168.1° | 168.1° |
| C56 | N57 | C58 | N60 | 12.5° | 12.5° |
| N57 | C56 | C61 | N60 | 8.0° | 8.0° |
| N57 | C56 | C55 | H43 | 36.0° | 36.0° |
| N57 | C56 | C55 | H44 | 157.3° | 157.3° |
| N57 | C56 | C61 | H48 | 114.3° | 114.3° |
| C61 | C56 | N57 | C58 | 1.7° | 1.7° |
| C56 | C61 | N60 | C58 | 15.9° | 15.9° |
| C56 | C61 | N60 | H48 | 121.2° | 121.2° |
| C56 | C61 | C53 | H42 | 77.7° | 77.7° |
| C61 | C56 | C55 | H43 | 151.4° | 151.4° |
| C61 | C56 | C55 | H44 | 87.3° | 87.3° |
| C61 | C56 | N57 | H46 | 178.3° | 178.3° |
| C56 | C61 | N60 | H47 | 164.1° | 164.1° |
| N57 | C58 | O59 | N60 | 153.8° | 153.8° |
| N57 | C58 | N60 | C61 | 18.7° | 18.7° |
| C58 | N57 | C56 | H45 | 115.2° | 115.2° |
| N57 | C58 | N60 | H47 | 161.4° | 161.4° |
| O59 | C58 | N60 | C61 | 174.5° | 174.5° |
| O59 | C58 | N57 | H46 | 11.9° | 11.9° |
| O59 | C58 | N60 | H47 | 5.5° | 5.5° |
| C58 | N60 | C61 | H47 | 180.0° | 180.0° |
| N60 | C58 | N57 | H46 | 167.5° | 167.5° |
| C58 | N60 | C61 | H48 | 105.3° | 105.3° |
| N60 | C61 | C53 | H42 | 171.6° | 171.6° |
| N60 | C61 | C56 | H45 | 125.6° | 125.6° |
| C63 | S64 | FE65 | S66 | 16.0° | 16.0° |
| C63 | S64 | FE65 | S67 | 115.1° | 115.1° |
| S64 | C63 | H50 | H51 | 115.6° | 115.6° |
| S64 | FE65 | S66 | S67 | 126.0° | 126.0° |
| FE65 | S64 | C63 | H50 | 139.3° | 139.3° |
| FE65 | S64 | C63 | H51 | 22.1° | 22.1° |
| H1 | C10 | C09 | H10 | 68.0° | 68.0° |
| H1 | C10 | C09 | H11 | 173.0° | 173.0° |
| H1 | C10 | C11 | H12 | 160.1° | 160.1° |
| H1 | C10 | C11 | H13 | 80.5° | 80.5° |
| H2 | C10 | C09 | H10 | 173.9° | 173.8° |
| H2 | C10 | C09 | H11 | 54.9° | 54.9° |
| H2 | C10 | C11 | H12 | 42.0° | 42.0° |
| H2 | C10 | C11 | H13 | 161.3° | 161.3° |
| H4 | N03 | C04 | H5 | 77.7° | 77.7° |
| H5 | C04 | C05 | H6 | 12.0° | 12.0° |
| H5 | C04 | C08 | H9 | 45.9° | 45.9° |
| H6 | C05 | C06 | H7 | 19.4° | 19.4° |
| H6 | C05 | C06 | H8 | 100.1° | 100.1° |
| H6 | C05 | N68 | H52 | 56.3° | 56.3° |
| H9 | C08 | C09 | H10 | 51.9° | 51.9° |
| H9 | C08 | C09 | H11 | 170.9° | 170.9° |
| H12 | C11 | C12 | H14 | 32.6° | 32.6° |
| H12 | C11 | C12 | H15 | 87.5° | 87.4° |
| H13 | C11 | C12 | H14 | 86.7° | 86.7° |
| H13 | C11 | C12 | H15 | 153.2° | 153.2° |
| H16 | N15 | C16 | H17 | 56.2° | 56.1° |
| H16 | N15 | C16 | H18 | 174.0° | 173.9° |
| H31 | C45 | N46 | H33 | 11.1° | 11.1° |
| H32 | C45 | N46 | H33 | 129.2° | 129.2° |
| H34 | C49 | C50 | H36 | 67.3° | 67.3° |
| H34 | C49 | C50 | H37 | 54.6° | 54.6° |
| H35 | C49 | C50 | H36 | 173.9° | 173.9° |
| H35 | C49 | C50 | H37 | 64.2° | 64.3° |
| H36 | C50 | C51 | H38 | 176.0° | 176.0° |
| H36 | C50 | C51 | H39 | 56.6° | 56.6° |
| H37 | C50 | C51 | H38 | 62.1° | 62.1° |
| H37 | C50 | C51 | H39 | 178.5° | 178.5° |
| H38 | C51 | C52 | H40 | 172.8° | 172.9° |
| H38 | C51 | C52 | H41 | 68.5° | 68.5° |
| H39 | C51 | C52 | H40 | 53.4° | 53.5° |
| H39 | C51 | C52 | H41 | 172.0° | 172.0° |
| H40 | C52 | C53 | H42 | 75.8° | 75.7° |
| H41 | C52 | C53 | H42 | 165.6° | 165.6° |
| H42 | C53 | C61 | H48 | 45.9° | 45.9° |
| H43 | C55 | C56 | H45 | 89.2° | 89.2° |
| H44 | C55 | C56 | H45 | 32.2° | 32.2° |
| H45 | C56 | N57 | H46 | 64.8° | 64.8° |
| H45 | C56 | C61 | H48 | 3.3° | 3.3° |
| H47 | N60 | C61 | H48 | 74.7° | 74.7° |
