A1BIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.21Å | 1.09Å | |
| C02 | C03 | sing | 1.51Å | 1.62Å | |
| C02 | O40 | sing | 1.34Å | 1.17Å | |
| C03 | N04 | sing | 1.47Å | 1.55Å | |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| C06 | C07 | sing | 1.51Å | 1.25Å | |
| C07 | N08 | sing | 1.35Å | 1.18Å | |
| C07 | O39 | doub | 1.21Å | 1.09Å | |
| N08 | C09 | sing | 1.47Å | 1.40Å | |
| C09 | C10 | sing | 1.51Å | 1.42Å | |
| C09 | C17 | sing | 1.53Å | 1.50Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| C10 | O16 | doub | 1.21Å | 1.20Å | |
| N11 | C12 | sing | 1.46Å | 1.38Å | |
| C13 | O14 | doub | 1.21Å | 1.23Å | |
| C13 | O15 | sing | 1.34Å | 1.24Å | |
| C17 | S18 | sing | 1.81Å | 1.83Å | |
| S18 | C19 | sing | 1.81Å | 1.99Å | |
| C19 | C20 | sing | 1.51Å | 1.35Å | |
| C20 | C21 | doub | 1.31Å | 1.29Å | |
| C21 | C22 | sing | 1.51Å | 1.44Å | |
| C21 | C23 | sing | 1.51Å | 1.25Å | |
| C23 | C24 | sing | 1.53Å | 1.21Å | |
| C24 | C25 | sing | 1.51Å | 1.39Å | |
| C25 | C26 | doub | 1.31Å | 1.29Å | |
| C26 | C27 | sing | 1.51Å | 1.49Å | |
| C26 | C28 | sing | 1.51Å | 1.47Å | |
| C28 | C29 | sing | 1.53Å | 1.35Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | doub | 1.31Å | 1.36Å | |
| C31 | C32 | sing | 1.51Å | 1.36Å | |
| C31 | C33 | sing | 1.51Å | 1.50Å | |
| C33 | C34 | sing | 1.53Å | 1.47Å | |
| C34 | C35 | sing | 1.51Å | 1.60Å | |
| C35 | C36 | doub | 1.31Å | 1.38Å | |
| C36 | C37 | sing | 1.51Å | 1.46Å | |
| C36 | C38 | sing | 1.51Å | 1.39Å | |
| C05 | C03 | sing | 1.53Å | 1.71Å | |
| C12 | C13 | sing | 1.51Å | 1.77Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| N04 | H2 | sing | 1.01Å | 1.00Å | |
| N04 | H3 | sing | 1.01Å | 1.00Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| O15 | H14 | sing | 0.97Å | 0.95Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.08Å | 1.08Å | |
| C27 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H33 | sing | 1.09Å | 1.10Å | |
| C29 | H34 | sing | 1.09Å | 1.10Å | |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C32 | H37 | sing | 1.09Å | 1.10Å | |
| C32 | H38 | sing | 1.09Å | 1.10Å | |
| C33 | H39 | sing | 1.09Å | 1.10Å | |
| C33 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C34 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H43 | sing | 1.08Å | 1.08Å | |
| C37 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| O40 | H50 | sing | 0.97Å | 0.95Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 112.5° | 120.0° |
| O01 | C02 | O40 | 119.3° | 120.0° |
| C03 | C02 | O40 | 127.8° | 120.0° |
| C02 | C03 | N04 | 123.5° | 109.5° |
| C02 | C03 | C05 | 110.4° | 109.4° |
| C02 | C03 | H1 | 102.4° | 109.5° |
| C02 | O40 | H50 | 109.5° | 117.0° |
| N04 | C03 | C05 | 112.5° | 109.5° |
| N04 | C03 | H1 | 102.9° | 109.5° |
| C03 | N04 | H2 | 109.5° | 110.9° |
| C03 | N04 | H3 | 109.4° | 111.0° |
| C05 | C06 | C07 | 119.2° | 109.5° |
| C06 | C05 | C03 | 121.9° | 109.5° |
| C06 | C05 | H5 | 106.3° | 109.5° |
| C06 | C05 | H6 | 106.3° | 109.5° |
| C05 | C06 | H7 | 107.0° | 109.5° |
| C05 | C06 | H8 | 107.0° | 109.5° |
| C06 | C07 | N08 | 123.3° | 120.0° |
| C06 | C07 | O39 | 121.7° | 120.0° |
| C07 | C06 | H7 | 107.0° | 109.5° |
| C07 | C06 | H8 | 107.0° | 109.5° |
| N08 | C07 | O39 | 114.8° | 120.0° |
| C07 | N08 | C09 | 128.9° | 120.0° |
| C07 | N08 | H9 | 115.6° | 120.0° |
| N08 | C09 | C10 | 111.5° | 109.5° |
| N08 | C09 | C17 | 116.0° | 109.4° |
| C09 | N08 | H9 | 115.5° | 120.0° |
| N08 | C09 | H10 | 109.1° | 109.5° |
| C10 | C09 | C17 | 103.6° | 109.5° |
| C09 | C10 | N11 | 125.5° | 120.0° |
| C09 | C10 | O16 | 114.3° | 120.0° |
| C10 | C09 | H10 | 108.7° | 109.5° |
| C09 | C17 | S18 | 119.9° | 109.5° |
| C17 | C09 | H10 | 107.7° | 109.5° |
| C09 | C17 | H15 | 106.8° | 109.5° |
| C09 | C17 | H16 | 106.8° | 109.4° |
| N11 | C10 | O16 | 120.2° | 120.0° |
| C10 | N11 | C12 | 119.7° | 120.0° |
| C10 | N11 | H11 | 120.2° | 120.0° |
| N11 | C12 | C13 | 113.6° | 109.5° |
| C12 | N11 | H11 | 120.2° | 120.0° |
| N11 | C12 | H12 | 108.4° | 109.5° |
| N11 | C12 | H13 | 108.5° | 109.4° |
| O14 | C13 | O15 | 119.1° | 120.0° |
| O14 | C13 | C12 | 118.5° | 120.0° |
| O15 | C13 | C12 | 122.4° | 120.0° |
| C13 | O15 | H14 | 109.5° | 117.0° |
| C17 | S18 | C19 | 98.1° | 103.0° |
| S18 | C17 | H15 | 106.8° | 109.5° |
| S18 | C17 | H16 | 106.8° | 109.5° |
| S18 | C19 | C20 | 113.8° | 109.4° |
| S18 | C19 | H17 | 108.4° | 109.4° |
| S18 | C19 | H18 | 108.4° | 109.4° |
| C19 | C20 | C21 | 124.3° | 120.0° |
| C20 | C19 | H17 | 108.4° | 109.5° |
| C20 | C19 | H18 | 108.4° | 109.5° |
| C19 | C20 | H19 | 117.9° | 120.0° |
| C20 | C21 | C22 | 121.9° | 120.0° |
| C20 | C21 | C23 | 122.6° | 120.0° |
| C21 | C20 | H19 | 117.8° | 120.1° |
| C22 | C21 | C23 | 115.5° | 120.0° |
| C21 | C22 | H20 | 109.5° | 109.5° |
| C21 | C22 | H21 | 109.4° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.4° |
| C21 | C23 | C24 | 106.0° | 109.5° |
| C21 | C23 | H23 | 110.3° | 109.5° |
| C21 | C23 | H24 | 110.3° | 109.4° |
| C23 | C24 | C25 | 121.9° | 109.5° |
| C24 | C23 | H23 | 110.3° | 109.5° |
| C24 | C23 | H24 | 110.3° | 109.5° |
| C23 | C24 | H25 | 106.3° | 109.5° |
| C23 | C24 | H26 | 106.3° | 109.5° |
| C24 | C25 | C26 | 133.8° | 120.0° |
| C25 | C24 | H25 | 106.3° | 109.4° |
| C25 | C24 | H26 | 106.3° | 109.5° |
| C24 | C25 | H27 | 113.1° | 120.0° |
| C25 | C26 | C27 | 116.6° | 120.0° |
| C25 | C26 | C28 | 121.3° | 120.0° |
| C26 | C25 | H27 | 113.1° | 120.0° |
| C27 | C26 | C28 | 122.1° | 120.0° |
| C26 | C27 | H28 | 109.5° | 109.5° |
| C26 | C27 | H29 | 109.4° | 109.5° |
| C26 | C27 | H30 | 109.5° | 109.5° |
| C26 | C28 | C29 | 120.0° | 109.5° |
| C26 | C28 | H31 | 106.8° | 109.5° |
| C26 | C28 | H32 | 106.8° | 109.5° |
| C28 | C29 | C30 | 130.9° | 109.5° |
| C29 | C28 | H31 | 106.8° | 109.4° |
| C29 | C28 | H32 | 106.8° | 109.5° |
| C28 | C29 | H33 | 103.8° | 109.5° |
| C28 | C29 | H34 | 103.8° | 109.5° |
| C29 | C30 | C31 | 135.4° | 120.0° |
| C30 | C29 | H33 | 103.9° | 109.5° |
| C30 | C29 | H34 | 103.9° | 109.5° |
| C29 | C30 | H35 | 112.3° | 120.0° |
| C30 | C31 | C32 | 122.0° | 120.0° |
| C30 | C31 | C33 | 128.7° | 120.0° |
| C31 | C30 | H35 | 112.3° | 120.0° |
| C32 | C31 | C33 | 109.3° | 120.0° |
| C31 | C32 | H37 | 109.5° | 109.5° |
| C31 | C32 | H38 | 109.5° | 109.5° |
| C31 | C32 | H4 | 109.5° | 109.5° |
| C31 | C33 | C34 | 123.3° | 109.5° |
| C31 | C33 | H39 | 105.9° | 109.5° |
| C31 | C33 | H40 | 105.9° | 109.4° |
| C33 | C34 | C35 | 121.2° | 109.4° |
| C34 | C33 | H39 | 105.9° | 109.5° |
| C34 | C33 | H40 | 105.9° | 109.4° |
| C33 | C34 | H41 | 106.5° | 109.5° |
| C33 | C34 | H42 | 106.4° | 109.4° |
| C34 | C35 | C36 | 154.7° | 120.0° |
| C35 | C34 | H41 | 106.4° | 109.5° |
| C35 | C34 | H42 | 106.5° | 109.5° |
| C34 | C35 | H43 | 102.6° | 120.0° |
| C35 | C36 | C37 | 118.2° | 120.0° |
| C35 | C36 | C38 | 143.0° | 120.0° |
| C36 | C35 | H43 | 102.7° | 120.0° |
| C37 | C36 | C38 | 98.8° | 120.0° |
| C36 | C37 | H44 | 109.5° | 109.5° |
| C36 | C37 | H45 | 109.5° | 109.4° |
| C36 | C37 | H46 | 109.5° | 109.5° |
| C36 | C38 | H47 | 109.5° | 109.5° |
| C36 | C38 | H48 | 109.4° | 109.5° |
| C36 | C38 | H49 | 109.5° | 109.5° |
| C05 | C03 | H1 | 101.7° | 109.4° |
| C03 | C05 | H5 | 106.3° | 109.4° |
| C03 | C05 | H6 | 106.3° | 109.5° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H13 | 108.4° | 109.5° |
| H2 | N04 | H3 | 109.5° | 111.0° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
| H25 | C24 | H26 | 109.5° | 109.4° |
| H28 | C27 | H29 | 109.5° | 109.5° |
| H28 | C27 | H30 | 109.5° | 109.4° |
| H29 | C27 | H30 | 109.5° | 109.5° |
| H31 | C28 | H32 | 109.4° | 109.5° |
| H33 | C29 | H34 | 109.5° | 109.4° |
| H37 | C32 | H38 | 109.5° | 109.4° |
| H37 | C32 | H4 | 109.5° | 109.5° |
| H38 | C32 | H4 | 109.4° | 109.5° |
| H39 | C33 | H40 | 109.4° | 109.5° |
| H41 | C34 | H42 | 109.5° | 109.5° |
| H44 | C37 | H45 | 109.4° | 109.5° |
| H44 | C37 | H46 | 109.5° | 109.5° |
| H45 | C37 | H46 | 109.5° | 109.4° |
| H47 | C38 | H48 | 109.4° | 109.5° |
| H47 | C38 | H49 | 109.4° | 109.5° |
| H48 | C38 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O40 | 171.9° | 179.8° |
| O01 | C02 | C03 | N04 | 115.0° | 20.0° |
| O01 | C02 | C03 | C05 | 107.6° | 100.0° |
| O01 | C02 | C03 | H1 | 0.1° | 140.0° |
| O01 | C02 | O40 | H50 | 0.0° | 0.0° |
| C02 | C03 | N04 | C05 | 136.7° | 120.0° |
| C02 | C03 | N04 | H1 | 114.6° | 120.0° |
| C02 | C03 | C05 | C06 | 78.4° | 175.0° |
| C02 | C03 | C05 | H1 | 108.2° | 120.0° |
| C02 | C03 | N04 | H2 | 180.0° | 59.9° |
| C02 | C03 | N04 | H3 | 60.0° | 176.1° |
| C02 | C03 | C05 | H5 | 43.3° | 65.0° |
| C02 | C03 | C05 | H6 | 159.9° | 55.0° |
| C03 | C02 | O40 | H50 | 171.5° | 179.8° |
| O40 | C02 | C03 | N04 | 73.1° | 160.3° |
| O40 | C02 | C03 | C05 | 64.3° | 79.7° |
| O40 | C02 | C03 | H1 | 172.0° | 40.2° |
| N04 | C03 | C05 | C06 | 139.2° | 65.0° |
| N04 | C03 | C05 | H1 | 109.5° | 120.0° |
| C03 | N04 | H2 | H3 | 120.0° | 123.9° |
| N04 | C03 | C05 | H5 | 99.1° | 55.0° |
| N04 | C03 | C05 | H6 | 17.5° | 175.0° |
| C05 | C06 | C07 | H7 | 121.4° | 120.0° |
| C05 | C06 | C07 | H8 | 121.4° | 120.0° |
| C05 | C06 | C07 | N08 | 125.8° | 180.0° |
| C05 | C06 | C07 | O39 | 59.6° | 0.0° |
| C06 | C05 | C03 | H5 | 121.7° | 120.0° |
| C06 | C05 | C03 | H6 | 121.7° | 120.0° |
| C06 | C05 | C03 | H1 | 29.7° | 55.0° |
| C06 | C05 | H5 | H6 | 114.4° | 120.0° |
| C05 | C06 | H7 | H8 | 115.6° | 120.0° |
| C06 | C07 | N08 | O39 | 174.9° | 179.9° |
| C06 | C07 | N08 | C09 | 4.3° | 180.0° |
| C07 | C06 | C05 | C03 | 75.4° | 180.0° |
| C07 | C06 | C05 | H5 | 46.3° | 60.0° |
| C07 | C06 | C05 | H6 | 162.9° | 60.0° |
| C07 | C06 | H7 | H8 | 115.6° | 120.0° |
| C06 | C07 | N08 | H9 | 175.7° | 0.1° |
| C07 | N08 | C09 | H9 | 180.0° | 179.9° |
| C07 | N08 | C09 | C10 | 131.6° | 85.0° |
| C07 | N08 | C09 | C17 | 110.2° | 155.0° |
| N08 | C07 | C06 | H7 | 112.8° | 59.9° |
| N08 | C07 | C06 | H8 | 4.4° | 60.0° |
| C07 | N08 | C09 | H10 | 11.5° | 35.0° |
| O39 | C07 | N08 | C09 | 179.2° | 0.1° |
| O39 | C07 | C06 | H7 | 61.8° | 120.0° |
| O39 | C07 | C06 | H8 | 179.0° | 120.0° |
| O39 | C07 | N08 | H9 | 0.8° | 180.0° |
| N08 | C09 | C10 | C17 | 125.4° | 120.0° |
| N08 | C09 | C10 | H10 | 120.3° | 120.0° |
| N08 | C09 | C17 | H10 | 122.4° | 120.0° |
| N08 | C09 | C10 | N11 | 51.8° | 180.0° |
| N08 | C09 | C10 | O16 | 129.0° | 0.0° |
| N08 | C09 | C17 | S18 | 37.0° | 60.0° |
| N08 | C09 | C17 | H15 | 84.5° | 60.0° |
| N08 | C09 | C17 | H16 | 158.5° | 180.0° |
| C10 | C09 | C17 | H10 | 115.1° | 120.0° |
| C09 | C10 | N11 | O16 | 179.2° | 180.0° |
| C09 | C10 | N11 | C12 | 171.9° | 180.0° |
| C10 | C09 | C17 | S18 | 159.5° | 180.0° |
| C10 | C09 | N08 | H9 | 48.4° | 94.9° |
| C09 | C10 | N11 | H11 | 8.1° | 0.1° |
| C10 | C09 | C17 | H15 | 38.0° | 60.0° |
| C10 | C09 | C17 | H16 | 79.0° | 60.0° |
| C17 | C09 | C10 | N11 | 73.6° | 60.0° |
| C17 | C09 | C10 | O16 | 105.6° | 120.0° |
| C09 | C17 | S18 | H15 | 121.5° | 120.0° |
| C09 | C17 | S18 | H16 | 121.5° | 120.0° |
| C09 | C17 | S18 | C19 | 104.3° | 180.0° |
| C17 | C09 | N08 | H9 | 69.8° | 25.0° |
| C09 | C17 | H15 | H16 | 115.3° | 120.0° |
| C10 | N11 | C12 | H11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C13 | 56.8° | 180.0° |
| N11 | C10 | C09 | H10 | 172.1° | 60.0° |
| C10 | N11 | C12 | H12 | 177.4° | 60.0° |
| C10 | N11 | C12 | H13 | 63.8° | 60.1° |
| O16 | C10 | N11 | C12 | 7.2° | 0.1° |
| O16 | C10 | C09 | H10 | 8.7° | 119.9° |
| O16 | C10 | N11 | H11 | 172.8° | 180.0° |
| N11 | C12 | C13 | O14 | 125.0° | 0.0° |
| N11 | C12 | C13 | O15 | 54.8° | 179.9° |
| N11 | C12 | C13 | H12 | 120.6° | 120.1° |
| N11 | C12 | C13 | H13 | 120.6° | 119.9° |
| N11 | C12 | H12 | H13 | 118.1° | 120.0° |
| O14 | C13 | O15 | C12 | 179.7° | 180.0° |
| O14 | C13 | C12 | H12 | 4.3° | 120.0° |
| O14 | C13 | C12 | H13 | 114.4° | 120.0° |
| O14 | C13 | O15 | H14 | 0.0° | 0.0° |
| O15 | C13 | C12 | H12 | 175.4° | 60.0° |
| O15 | C13 | C12 | H13 | 65.8° | 60.0° |
| C17 | S18 | C19 | C20 | 158.9° | 180.0° |
| S18 | C17 | C09 | H10 | 85.4° | 60.0° |
| S18 | C17 | H15 | H16 | 115.3° | 120.0° |
| C17 | S18 | C19 | H17 | 38.3° | 60.0° |
| C17 | S18 | C19 | H18 | 80.5° | 60.0° |
| S18 | C19 | C20 | H17 | 120.6° | 120.0° |
| S18 | C19 | C20 | H18 | 120.6° | 120.0° |
| S18 | C19 | C20 | C21 | 68.5° | 115.5° |
| C19 | S18 | C17 | H15 | 134.2° | 60.0° |
| C19 | S18 | C17 | H16 | 17.1° | 60.0° |
| S18 | C19 | H17 | H18 | 118.1° | 119.9° |
| S18 | C19 | C20 | H19 | 111.5° | 64.5° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 176.7° | 173.6° |
| C19 | C20 | C21 | C23 | 3.6° | 6.4° |
| C20 | C19 | H17 | H18 | 118.0° | 120.1° |
| C20 | C21 | C22 | C23 | 179.7° | 180.0° |
| C20 | C21 | C23 | C24 | 89.0° | 93.6° |
| C21 | C20 | C19 | H17 | 170.9° | 4.4° |
| C21 | C20 | C19 | H18 | 52.1° | 124.5° |
| C20 | C21 | C22 | H20 | 180.0° | 90.0° |
| C20 | C21 | C22 | H21 | 60.0° | 150.0° |
| C20 | C21 | C22 | H22 | 60.0° | 30.0° |
| C20 | C21 | C23 | H23 | 30.5° | 146.4° |
| C20 | C21 | C23 | H24 | 151.6° | 26.4° |
| C22 | C21 | C23 | C24 | 90.7° | 86.5° |
| C22 | C21 | C20 | H19 | 3.3° | 6.3° |
| C21 | C22 | H20 | H21 | 120.0° | 120.0° |
| C21 | C22 | H20 | H22 | 120.0° | 120.0° |
| C21 | C22 | H21 | H22 | 120.0° | 120.0° |
| C22 | C21 | C23 | H23 | 149.8° | 33.5° |
| C22 | C21 | C23 | H24 | 28.8° | 153.5° |
| C21 | C23 | C24 | H23 | 119.4° | 120.0° |
| C21 | C23 | C24 | H24 | 119.5° | 120.0° |
| C21 | C23 | C24 | C25 | 133.9° | 180.0° |
| C23 | C21 | C20 | H19 | 176.4° | 173.7° |
| C23 | C21 | C22 | H20 | 0.3° | 90.0° |
| C23 | C21 | C22 | H21 | 120.3° | 30.0° |
| C23 | C21 | C22 | H22 | 119.7° | 150.0° |
| C21 | C23 | H23 | H24 | 121.6° | 120.0° |
| C21 | C23 | C24 | H25 | 12.1° | 60.0° |
| C21 | C23 | C24 | H26 | 104.4° | 59.9° |
| C23 | C24 | C25 | H25 | 121.7° | 120.0° |
| C23 | C24 | C25 | H26 | 121.7° | 120.0° |
| C23 | C24 | C25 | C26 | 25.8° | 125.7° |
| C24 | C23 | H23 | H24 | 121.6° | 120.0° |
| C23 | C24 | H25 | H26 | 114.4° | 120.0° |
| C23 | C24 | C25 | H27 | 154.2° | 54.3° |
| C24 | C25 | C26 | H27 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.6° | 6.6° |
| C24 | C25 | C26 | C28 | 178.8° | 173.4° |
| C25 | C24 | C23 | H23 | 106.7° | 60.0° |
| C25 | C24 | C23 | H24 | 14.4° | 60.0° |
| C25 | C24 | H25 | H26 | 114.4° | 120.0° |
| C25 | C26 | C27 | C28 | 179.4° | 180.0° |
| C25 | C26 | C28 | C29 | 20.5° | 95.0° |
| C26 | C25 | C24 | H25 | 95.9° | 114.3° |
| C26 | C25 | C24 | H26 | 147.5° | 5.7° |
| C25 | C26 | C27 | H28 | 180.0° | 84.3° |
| C25 | C26 | C27 | H29 | 60.0° | 155.7° |
| C25 | C26 | C27 | H30 | 60.0° | 35.7° |
| C25 | C26 | C28 | H31 | 101.0° | 145.0° |
| C25 | C26 | C28 | H32 | 142.0° | 25.0° |
| C27 | C26 | C28 | C29 | 160.1° | 85.0° |
| C27 | C26 | C25 | H27 | 179.4° | 173.4° |
| C26 | C27 | H28 | H29 | 120.0° | 120.0° |
| C26 | C27 | H28 | H30 | 120.0° | 120.0° |
| C26 | C27 | H29 | H30 | 120.0° | 120.0° |
| C27 | C26 | C28 | H31 | 78.4° | 34.9° |
| C27 | C26 | C28 | H32 | 38.6° | 154.9° |
| C26 | C28 | C29 | H31 | 121.5° | 119.9° |
| C26 | C28 | C29 | H32 | 121.5° | 120.0° |
| C26 | C28 | C29 | C30 | 113.6° | 180.0° |
| C28 | C26 | C25 | H27 | 1.2° | 6.6° |
| C28 | C26 | C27 | H28 | 0.6° | 95.7° |
| C28 | C26 | C27 | H29 | 119.4° | 24.4° |
| C28 | C26 | C27 | H30 | 120.6° | 144.3° |
| C26 | C28 | H31 | H32 | 115.2° | 120.0° |
| C26 | C28 | C29 | H33 | 9.2° | 60.0° |
| C26 | C28 | C29 | H34 | 123.7° | 60.0° |
| C28 | C29 | C30 | H33 | 122.7° | 120.0° |
| C28 | C29 | C30 | H34 | 122.7° | 120.0° |
| C28 | C29 | C30 | C31 | 95.6° | 117.6° |
| C29 | C28 | H31 | H32 | 115.2° | 120.0° |
| C28 | C29 | H33 | H34 | 110.4° | 120.0° |
| C28 | C29 | C30 | H35 | 84.4° | 62.4° |
| C29 | C30 | C31 | H35 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 4.9° | 1.5° |
| C29 | C30 | C31 | C33 | 174.6° | 178.5° |
| C30 | C29 | C28 | H31 | 124.9° | 60.0° |
| C30 | C29 | C28 | H32 | 7.9° | 60.0° |
| C30 | C29 | H33 | H34 | 110.5° | 120.0° |
| C30 | C31 | C32 | C33 | 179.6° | 180.0° |
| C30 | C31 | C33 | C34 | 166.9° | 94.9° |
| C31 | C30 | C29 | H33 | 141.7° | 2.4° |
| C31 | C30 | C29 | H34 | 27.2° | 122.3° |
| C30 | C31 | C32 | H37 | 180.0° | 84.4° |
| C30 | C31 | C32 | H38 | 60.0° | 155.7° |
| C30 | C31 | C33 | H39 | 45.0° | 145.0° |
| C30 | C31 | C33 | H40 | 71.2° | 25.0° |
| C30 | C31 | C32 | H4 | 60.0° | 35.6° |
| C32 | C31 | C33 | C34 | 13.5° | 85.0° |
| C32 | C31 | C30 | H35 | 175.1° | 178.6° |
| C31 | C32 | H37 | H38 | 120.0° | 120.0° |
| C31 | C32 | H37 | H4 | 120.0° | 120.0° |
| C31 | C32 | H38 | H4 | 120.0° | 120.0° |
| C32 | C31 | C33 | H39 | 135.5° | 35.0° |
| C32 | C31 | C33 | H40 | 108.4° | 155.1° |
| C31 | C33 | C34 | H39 | 121.9° | 120.1° |
| C31 | C33 | C34 | H40 | 121.9° | 119.9° |
| C31 | C33 | C34 | C35 | 103.0° | 180.0° |
| C33 | C31 | C30 | H35 | 5.4° | 1.4° |
| C33 | C31 | C32 | H37 | 0.4° | 95.7° |
| C33 | C31 | C32 | H38 | 119.6° | 24.3° |
| C31 | C33 | H39 | H40 | 113.8° | 120.0° |
| C31 | C33 | C34 | H41 | 135.4° | 60.0° |
| C31 | C33 | C34 | H42 | 18.7° | 60.0° |
| C33 | C31 | C32 | H4 | 120.4° | 144.3° |
| C33 | C34 | C35 | H41 | 121.7° | 120.0° |
| C33 | C34 | C35 | H42 | 121.6° | 119.9° |
| C33 | C34 | C35 | C36 | 13.4° | 117.5° |
| C34 | C33 | H39 | H40 | 113.8° | 119.9° |
| C33 | C34 | H41 | H42 | 114.7° | 120.0° |
| C33 | C34 | C35 | H43 | 166.6° | 62.6° |
| C34 | C35 | C36 | H43 | 180.0° | 180.0° |
| C34 | C35 | C36 | C37 | 2.4° | 2.3° |
| C34 | C35 | C36 | C38 | 177.9° | 177.8° |
| C35 | C34 | C33 | H39 | 18.9° | 59.9° |
| C35 | C34 | C33 | H40 | 135.1° | 60.0° |
| C35 | C34 | H41 | H42 | 114.7° | 120.1° |
| C35 | C36 | C37 | C38 | 179.8° | 180.0° |
| C36 | C35 | C34 | H41 | 135.0° | 2.5° |
| C36 | C35 | C34 | H42 | 108.2° | 122.6° |
| C35 | C36 | C37 | H44 | 180.0° | 95.0° |
| C35 | C36 | C37 | H45 | 60.0° | 145.0° |
| C35 | C36 | C37 | H46 | 60.0° | 25.0° |
| C35 | C36 | C38 | H47 | 180.0° | 0.0° |
| C35 | C36 | C38 | H48 | 60.0° | 120.0° |
| C35 | C36 | C38 | H49 | 60.0° | 120.0° |
| C37 | C36 | C35 | H43 | 177.6° | 177.8° |
| C36 | C37 | H44 | H45 | 120.0° | 120.0° |
| C36 | C37 | H44 | H46 | 120.0° | 120.0° |
| C36 | C37 | H45 | H46 | 120.0° | 120.0° |
| C37 | C36 | C38 | H47 | 0.3° | 180.0° |
| C37 | C36 | C38 | H48 | 119.7° | 60.0° |
| C37 | C36 | C38 | H49 | 120.3° | 60.0° |
| C38 | C36 | C35 | H43 | 2.1° | 2.2° |
| C38 | C36 | C37 | H44 | 0.2° | 85.0° |
| C38 | C36 | C37 | H45 | 120.2° | 35.0° |
| C38 | C36 | C37 | H46 | 119.8° | 154.9° |
| C36 | C38 | H47 | H48 | 120.0° | 120.0° |
| C36 | C38 | H47 | H49 | 120.0° | 120.0° |
| C36 | C38 | H48 | H49 | 120.0° | 120.0° |
| C05 | C03 | N04 | H2 | 43.3° | 60.0° |
| C05 | C03 | N04 | H3 | 163.4° | 63.9° |
| C03 | C05 | H5 | H6 | 114.4° | 120.0° |
| C03 | C05 | C06 | H7 | 46.0° | 60.0° |
| C03 | C05 | C06 | H8 | 163.2° | 59.9° |
| C13 | C12 | N11 | H11 | 123.2° | 0.1° |
| C13 | C12 | H12 | H13 | 118.1° | 120.0° |
| C12 | C13 | O15 | H14 | 179.7° | 180.0° |
| H1 | C03 | N04 | H2 | 65.4° | 180.0° |
| H1 | C03 | N04 | H3 | 54.7° | 56.0° |
| H1 | C03 | C05 | H5 | 151.4° | 175.0° |
| H1 | C03 | C05 | H6 | 92.0° | 65.0° |
| H5 | C05 | C06 | H7 | 167.7° | 179.9° |
| H5 | C05 | C06 | H8 | 75.1° | 60.0° |
| H6 | C05 | C06 | H7 | 75.7° | 60.0° |
| H6 | C05 | C06 | H8 | 41.5° | 180.0° |
| H9 | N08 | C09 | H10 | 168.5° | 145.1° |
| H10 | C09 | C17 | H15 | 153.1° | 180.0° |
| H10 | C09 | C17 | H16 | 36.0° | 60.0° |
| H11 | N11 | C12 | H12 | 2.6° | 120.0° |
| H11 | N11 | C12 | H13 | 116.2° | 120.0° |
| H17 | C19 | C20 | H19 | 9.1° | 175.5° |
| H18 | C19 | C20 | H19 | 127.9° | 55.4° |
| H20 | C22 | H21 | H22 | 120.0° | 120.0° |
| H23 | C23 | C24 | H25 | 131.6° | NaN° |
| H23 | C23 | C24 | H26 | 15.0° | 60.1° |
| H24 | C23 | C24 | H25 | 107.3° | 60.0° |
| H24 | C23 | C24 | H26 | 136.1° | 179.9° |
| H25 | C24 | C25 | H27 | 84.1° | 65.7° |
| H26 | C24 | C25 | H27 | 32.5° | 174.4° |
| H28 | C27 | H29 | H30 | 120.0° | 120.0° |
| H31 | C28 | C29 | H33 | 112.3° | 180.0° |
| H31 | C28 | C29 | H34 | 2.2° | 60.0° |
| H32 | C28 | C29 | H33 | 130.7° | 60.0° |
| H32 | C28 | C29 | H34 | 114.8° | 180.0° |
| H33 | C29 | C30 | H35 | 38.3° | 177.6° |
| H34 | C29 | C30 | H35 | 152.9° | 57.6° |
| H37 | C32 | H38 | H4 | 120.0° | 120.0° |
| H39 | C33 | C34 | H41 | 102.7° | 179.9° |
| H39 | C33 | C34 | H42 | 140.6° | 60.1° |
| H40 | C33 | C34 | H41 | 13.5° | 60.0° |
| H40 | C33 | C34 | H42 | 103.2° | 180.0° |
| H41 | C34 | C35 | H43 | 45.0° | 177.4° |
| H42 | C34 | C35 | H43 | 71.8° | 57.4° |
| H44 | C37 | H45 | H46 | 120.0° | 120.0° |
| H47 | C38 | H48 | H49 | 120.0° | 120.0° |
