BJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C14 | doub | 1.24Å | 1.23Å | |
| C13 | C14 | sing | 1.52Å | 1.51Å | |
| C13 | C12 | sing | 1.52Å | 1.53Å | |
| C14 | N12 | sing | 1.35Å | 1.33Å | |
| C42 | C43 | sing | 1.52Å | 1.52Å | |
| C42 | C41 | sing | 1.54Å | 1.52Å | |
| C43 | N44 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.52Å | 1.50Å | |
| N12 | C15 | sing | 1.46Å | 1.46Å | |
| C15 | C16 | sing | 1.54Å | 1.51Å | |
| C41 | C40 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C11 | O12 | doub | 1.21Å | 1.30Å | |
| C11 | N11 | sing | 1.36Å | 1.43Å | |
| C40 | C39 | sing | 1.55Å | 1.51Å | |
| C39 | N11 | sing | 1.47Å | 1.46Å | |
| O12 | FE | sing | 2.03Å | 1.99Å | |
| N11 | O11 | sing | 1.31Å | 1.31Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| O32 | FE | sing | 2.05Å | 2.00Å | |
| O32 | C31 | doub | 1.23Å | 1.33Å | |
| O11 | FE | sing | 2.06Å | 1.98Å | |
| C18 | C19 | sing | 1.55Å | 1.52Å | |
| FE | O21 | sing | 2.05Å | 1.97Å | |
| FE | O22 | sing | 2.03Å | 1.98Å | |
| FE | O31 | sing | 1.96Å | 1.99Å | |
| C32 | C31 | sing | 1.52Å | 1.50Å | |
| C31 | N31 | sing | 1.35Å | 1.42Å | |
| O21 | N21 | sing | 1.31Å | 1.31Å | |
| O22 | C21 | doub | 1.21Å | 1.31Å | |
| N21 | C19 | sing | 1.47Å | 1.48Å | |
| N21 | C21 | sing | 1.35Å | 1.44Å | |
| C21 | C22 | sing | 1.52Å | 1.49Å | |
| N31 | O31 | sing | 1.30Å | 1.30Å | |
| N31 | C29 | sing | 1.47Å | 1.47Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.54Å | 1.53Å | |
| C23 | C24 | sing | 1.52Å | 1.51Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | N22 | sing | 1.35Å | 1.33Å | |
| C24 | O23 | doub | 1.24Å | 1.22Å | |
| N22 | C25 | sing | 1.46Å | 1.46Å | |
| C26 | C25 | sing | 1.53Å | 1.50Å | |
| C12 | H2 | sing | 0.98Å | 1.10Å | |
| C12 | H3 | sing | 0.98Å | 1.10Å | |
| C13 | H4 | sing | 0.98Å | 1.10Å | |
| C13 | H5 | sing | 0.98Å | 1.10Å | |
| N12 | H6 | sing | 0.87Å | 1.00Å | |
| C15 | H7 | sing | 0.98Å | 1.10Å | |
| C15 | H8 | sing | 0.98Å | 1.10Å | |
| C16 | H9 | sing | 0.98Å | 1.10Å | |
| C16 | H10 | sing | 0.98Å | 1.10Å | |
| C18 | H11 | sing | 0.98Å | 1.10Å | |
| C18 | H12 | sing | 0.98Å | 1.10Å | |
| C17 | H13 | sing | 0.98Å | 1.10Å | |
| C17 | H14 | sing | 0.98Å | 1.10Å | |
| C19 | H15 | sing | 0.97Å | 1.10Å | |
| C19 | H16 | sing | 0.96Å | 1.10Å | |
| C22 | H18 | sing | 0.98Å | 1.10Å | |
| C22 | H19 | sing | 0.98Å | 1.10Å | |
| C23 | H20 | sing | 0.98Å | 1.10Å | |
| C23 | H21 | sing | 0.98Å | 1.10Å | |
| N22 | H22 | sing | 0.88Å | 1.00Å | |
| C25 | H23 | sing | 0.98Å | 1.10Å | |
| C25 | H24 | sing | 0.98Å | 1.10Å | |
| C26 | H25 | sing | 0.98Å | 1.10Å | |
| C26 | H26 | sing | 0.98Å | 1.10Å | |
| C27 | H27 | sing | 0.98Å | 1.10Å | |
| C27 | H28 | sing | 0.98Å | 1.10Å | |
| C28 | H29 | sing | 0.98Å | 1.10Å | |
| C28 | H30 | sing | 0.98Å | 1.10Å | |
| C29 | H31 | sing | 0.97Å | 1.10Å | |
| C29 | H32 | sing | 0.96Å | 1.10Å | |
| C32 | H34 | sing | 0.97Å | 1.10Å | |
| C32 | H35 | sing | 0.97Å | 1.10Å | |
| C32 | H36 | sing | 0.97Å | 1.10Å | |
| C39 | H37 | sing | 0.97Å | 1.10Å | |
| C39 | H38 | sing | 0.97Å | 1.10Å | |
| C40 | H39 | sing | 0.98Å | 1.10Å | |
| C40 | H40 | sing | 0.98Å | 1.10Å | |
| C41 | H41 | sing | 0.98Å | 1.10Å | |
| C41 | H42 | sing | 0.98Å | 1.10Å | |
| C42 | H43 | sing | 0.98Å | 1.10Å | |
| C42 | H44 | sing | 0.98Å | 1.10Å | |
| C43 | H45 | sing | 0.98Å | 1.10Å | |
| C43 | H46 | sing | 0.98Å | 1.10Å | |
| N44 | H47 | sing | 0.88Å | 1.00Å | |
| N44 | H48 | sing | 0.88Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C14 | C13 | 121.6° | 120.2° |
| O13 | C14 | N12 | 121.5° | 121.9° |
| C14 | C13 | C12 | 113.1° | 115.6° |
| C13 | C14 | N12 | 116.8° | 117.9° |
| C14 | C13 | H4 | 108.6° | 108.3° |
| C14 | C13 | H5 | 108.6° | 108.3° |
| C13 | C12 | C11 | 112.6° | 113.1° |
| C13 | C12 | H2 | 108.7° | 109.0° |
| C13 | C12 | H3 | 108.7° | 108.8° |
| C12 | C13 | H4 | 108.5° | 108.9° |
| C12 | C13 | H5 | 108.5° | 108.2° |
| C14 | N12 | C15 | 123.5° | 129.1° |
| C14 | N12 | H6 | 118.3° | 116.7° |
| C43 | C42 | C41 | 114.2° | 114.8° |
| C42 | C43 | N44 | 113.5° | 115.8° |
| C43 | C42 | H43 | 108.3° | 108.3° |
| C43 | C42 | H44 | 108.3° | 108.4° |
| C42 | C43 | H45 | 108.5° | 108.5° |
| C42 | C43 | H46 | 108.5° | 109.7° |
| C42 | C41 | C40 | 115.5° | 118.2° |
| C42 | C41 | H41 | 107.9° | 108.4° |
| C42 | C41 | H42 | 108.0° | 107.6° |
| C41 | C42 | H43 | 108.3° | 108.1° |
| C41 | C42 | H44 | 108.3° | 110.1° |
| N44 | C43 | H45 | 108.4° | 107.5° |
| N44 | C43 | H46 | 108.4° | 108.1° |
| C43 | N44 | H47 | 109.5° | 109.2° |
| C43 | N44 | H48 | 109.5° | 109.9° |
| C12 | C11 | O12 | 118.0° | 118.9° |
| C12 | C11 | N11 | 126.7° | 122.2° |
| C11 | C12 | H2 | 108.7° | 110.0° |
| C11 | C12 | H3 | 108.7° | 108.6° |
| N12 | C15 | C16 | 113.2° | 113.8° |
| C15 | N12 | H6 | 118.3° | 114.2° |
| N12 | C15 | H7 | 108.5° | 108.8° |
| N12 | C15 | H8 | 108.5° | 109.2° |
| C15 | C16 | C17 | 115.7° | 116.8° |
| C16 | C15 | H7 | 108.5° | 109.1° |
| C16 | C15 | H8 | 108.5° | 108.3° |
| C15 | C16 | H9 | 107.9° | 108.2° |
| C15 | C16 | H10 | 107.9° | 108.4° |
| C41 | C40 | C39 | 114.4° | 116.4° |
| C41 | C40 | H39 | 108.2° | 109.8° |
| C41 | C40 | H40 | 108.2° | 107.7° |
| C40 | C41 | H41 | 108.0° | 107.4° |
| C40 | C41 | H42 | 107.9° | 108.9° |
| C16 | C17 | C18 | 115.4° | 116.2° |
| C17 | C16 | H9 | 107.9° | 107.6° |
| C17 | C16 | H10 | 107.9° | 108.9° |
| C16 | C17 | H13 | 108.0° | 108.5° |
| C16 | C17 | H14 | 108.0° | 108.1° |
| O12 | C11 | N11 | 115.0° | 118.9° |
| C11 | O12 | FE | 108.2° | 113.5° |
| C11 | N11 | C39 | 121.2° | 131.7° |
| C11 | N11 | O11 | 122.8° | 120.0° |
| C40 | C39 | N11 | 112.3° | 112.6° |
| C40 | C39 | H37 | 108.8° | 109.9° |
| C40 | C39 | H38 | 108.7° | 108.2° |
| C39 | C40 | H39 | 108.2° | 108.0° |
| C39 | C40 | H40 | 108.2° | 108.1° |
| C39 | N11 | O11 | 115.9° | 108.3° |
| N11 | C39 | H37 | 108.7° | 109.4° |
| N11 | C39 | H38 | 108.8° | 109.4° |
| O12 | FE | O32 | 93.3° | 95.7° |
| O12 | FE | O11 | 86.9° | 78.9° |
| O12 | FE | O21 | 91.4° | 83.5° |
| O12 | FE | O22 | 88.3° | 105.9° |
| O12 | FE | O31 | 177.9° | 173.4° |
| N11 | O11 | FE | 102.9° | 108.3° |
| C17 | C18 | C19 | 113.3° | 115.9° |
| C17 | C18 | H11 | 108.5° | 108.3° |
| C17 | C18 | H12 | 108.5° | 109.2° |
| C18 | C17 | H13 | 108.0° | 109.0° |
| C18 | C17 | H14 | 107.9° | 108.1° |
| FE | O32 | C31 | 109.6° | 107.5° |
| O32 | FE | O11 | 88.0° | 92.4° |
| O32 | FE | O21 | 93.5° | 98.1° |
| O32 | FE | O22 | 178.1° | 157.9° |
| O32 | FE | O31 | 85.2° | 80.8° |
| O32 | C31 | C32 | 120.0° | 119.5° |
| O32 | C31 | N31 | 115.0° | 118.9° |
| O11 | FE | O21 | 177.8° | 160.3° |
| O11 | FE | O22 | 93.1° | 96.1° |
| O11 | FE | O31 | 91.6° | 95.6° |
| C18 | C19 | N21 | 112.2° | 112.6° |
| C19 | C18 | H11 | 108.5° | 108.0° |
| C19 | C18 | H12 | 108.5° | 108.1° |
| C18 | C19 | H15 | 108.8° | 109.3° |
| C18 | C19 | H16 | 108.8° | 108.6° |
| O21 | FE | O22 | 85.5° | 80.3° |
| O21 | FE | O31 | 90.2° | 102.4° |
| FE | O21 | N21 | 106.8° | 105.9° |
| O22 | FE | O31 | 93.2° | 78.1° |
| FE | O22 | C21 | 110.0° | 111.1° |
| FE | O31 | N31 | 106.5° | 106.4° |
| C32 | C31 | N31 | 124.9° | 121.5° |
| C31 | C32 | H34 | 109.5° | 109.5° |
| C31 | C32 | H35 | 109.5° | 109.5° |
| C31 | C32 | H36 | 109.5° | 109.5° |
| C31 | N31 | O31 | 123.3° | 120.0° |
| C31 | N31 | C29 | 122.8° | 130.9° |
| O21 | N21 | C19 | 115.1° | 109.8° |
| O21 | N21 | C21 | 121.2° | 119.8° |
| O22 | C21 | N21 | 114.5° | 118.9° |
| O22 | C21 | C22 | 117.7° | 119.5° |
| C19 | N21 | C21 | 123.7° | 129.9° |
| N21 | C19 | H15 | 108.8° | 109.3° |
| N21 | C19 | H16 | 108.8° | 109.4° |
| N21 | C21 | C22 | 127.4° | 121.5° |
| C21 | C22 | C23 | 113.3° | 118.2° |
| C21 | C22 | H18 | 108.5° | 108.0° |
| C21 | C22 | H19 | 108.5° | 108.0° |
| O31 | N31 | C29 | 113.7° | 109.0° |
| N31 | C29 | C28 | 112.0° | 114.1° |
| N31 | C29 | H31 | 108.8° | 109.2° |
| N31 | C29 | H32 | 108.8° | 109.4° |
| C22 | C23 | C24 | 112.9° | 118.6° |
| C23 | C22 | H18 | 108.5° | 107.9° |
| C23 | C22 | H19 | 108.5° | 107.6° |
| C22 | C23 | H20 | 108.6° | 107.5° |
| C22 | C23 | H21 | 108.6° | 107.7° |
| C29 | C28 | C27 | 114.5° | 115.6° |
| C29 | C28 | H29 | 108.2° | 108.0° |
| C29 | C28 | H30 | 108.2° | 108.2° |
| C28 | C29 | H31 | 108.8° | 108.6° |
| C28 | C29 | H32 | 108.8° | 108.2° |
| C23 | C24 | N22 | 116.5° | 118.2° |
| C23 | C24 | O23 | 121.7° | 120.3° |
| C24 | C23 | H20 | 108.6° | 107.6° |
| C24 | C23 | H21 | 108.6° | 108.2° |
| C28 | C27 | C26 | 114.9° | 116.1° |
| C28 | C27 | H27 | 108.1° | 109.0° |
| C28 | C27 | H28 | 108.1° | 108.1° |
| C27 | C28 | H29 | 108.2° | 108.2° |
| C27 | C28 | H30 | 108.2° | 109.5° |
| C27 | C26 | C25 | 114.0° | 115.5° |
| C27 | C26 | H25 | 108.3° | 108.2° |
| C27 | C26 | H26 | 108.3° | 108.8° |
| C26 | C27 | H27 | 108.1° | 108.6° |
| C26 | C27 | H28 | 108.1° | 108.1° |
| N22 | C24 | O23 | 121.8° | 121.5° |
| C24 | N22 | C25 | 124.8° | 126.7° |
| C24 | N22 | H22 | 117.6° | 118.6° |
| N22 | C25 | C26 | 111.7° | 113.0° |
| C25 | N22 | H22 | 117.6° | 114.7° |
| N22 | C25 | H23 | 108.9° | 108.9° |
| N22 | C25 | H24 | 108.9° | 108.9° |
| C26 | C25 | H23 | 108.9° | 108.6° |
| C26 | C25 | H24 | 108.9° | 110.0° |
| C25 | C26 | H25 | 108.3° | 108.5° |
| C25 | C26 | H26 | 108.3° | 108.4° |
| H2 | C12 | H3 | 109.5° | 107.2° |
| H4 | C13 | H5 | 109.5° | 107.2° |
| H7 | C15 | H8 | 109.5° | 107.5° |
| H9 | C16 | H10 | 109.5° | 106.3° |
| H11 | C18 | H12 | 109.4° | 107.0° |
| H13 | C17 | H14 | 109.5° | 106.6° |
| H15 | C19 | H16 | 109.5° | 107.5° |
| H18 | C22 | H19 | 109.5° | 106.6° |
| H20 | C23 | H21 | 109.5° | 106.6° |
| H23 | C25 | H24 | 109.5° | 107.4° |
| H25 | C26 | H26 | 109.5° | 107.1° |
| H27 | C27 | H28 | 109.5° | 106.6° |
| H29 | C28 | H30 | 109.5° | 107.0° |
| H31 | C29 | H32 | 109.5° | 107.1° |
| H34 | C32 | H35 | 109.4° | 109.5° |
| H34 | C32 | H36 | 109.5° | 109.3° |
| H35 | C32 | H36 | 109.5° | 109.5° |
| H37 | C39 | H38 | 109.5° | 107.3° |
| H39 | C40 | H40 | 109.4° | 106.5° |
| H41 | C41 | H42 | 109.5° | 105.6° |
| H43 | C42 | H44 | 109.4° | 106.9° |
| H45 | C43 | H46 | 109.5° | 106.9° |
| H47 | N44 | H48 | 109.4° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C14 | C13 | N12 | 177.0° | 177.9° |
| O13 | C14 | C13 | C12 | 97.9° | 114.4° |
| O13 | C14 | N12 | C15 | 14.5° | 6.5° |
| O13 | C14 | C13 | H4 | 22.6° | 123.2° |
| O13 | C14 | C13 | H5 | 141.5° | 7.2° |
| O13 | C14 | N12 | H6 | 165.6° | 169.9° |
| C14 | C13 | C12 | H4 | 120.6° | 122.2° |
| C14 | C13 | C12 | H5 | 120.6° | 121.7° |
| C14 | C13 | C12 | C11 | 91.8° | 114.1° |
| C13 | C14 | N12 | C15 | 162.5° | 171.3° |
| C14 | C13 | C12 | H2 | 28.7° | 123.3° |
| C14 | C13 | C12 | H3 | 147.8° | 6.7° |
| C14 | C13 | H4 | H5 | 118.3° | 116.7° |
| C13 | C14 | N12 | H6 | 17.5° | 12.3° |
| C12 | C13 | C14 | N12 | 85.1° | 67.8° |
| C13 | C12 | C11 | H2 | 120.5° | 122.1° |
| C13 | C12 | C11 | H3 | 120.5° | 120.9° |
| C13 | C12 | C11 | O12 | 34.5° | 84.7° |
| C13 | C12 | C11 | N11 | 151.8° | 94.2° |
| C13 | C12 | H2 | H3 | 118.6° | 117.6° |
| C12 | C13 | H4 | H5 | 118.3° | 116.8° |
| C14 | N12 | C15 | H6 | 180.0° | 176.4° |
| C14 | N12 | C15 | C16 | 113.4° | 124.7° |
| N12 | C14 | C13 | H4 | 154.3° | 54.7° |
| N12 | C14 | C13 | H5 | 35.4° | 170.6° |
| C14 | N12 | C15 | H7 | 126.1° | 113.4° |
| C14 | N12 | C15 | H8 | 7.2° | 3.6° |
| C43 | C42 | C41 | H43 | 120.7° | 121.0° |
| C43 | C42 | C41 | H44 | 120.7° | 122.6° |
| C42 | C43 | N44 | H45 | 120.6° | 121.4° |
| C42 | C43 | N44 | H46 | 120.6° | 123.5° |
| C43 | C42 | C41 | C40 | 101.0° | 122.7° |
| C43 | C42 | C41 | H41 | 19.9° | 0.3° |
| C43 | C42 | C41 | H42 | 138.1° | 113.5° |
| C43 | C42 | H43 | H44 | 117.9° | 116.6° |
| C42 | C43 | H45 | H46 | 118.2° | 118.2° |
| C42 | C43 | N44 | H47 | 180.0° | 175.5° |
| C42 | C43 | N44 | H48 | 60.0° | 66.7° |
| C41 | C42 | C43 | N44 | 33.0° | 67.2° |
| C42 | C41 | C40 | H41 | 120.9° | 123.0° |
| C42 | C41 | C40 | H42 | 120.9° | 123.1° |
| C42 | C41 | C40 | C39 | 132.5° | 107.0° |
| C42 | C41 | C40 | H39 | 11.8° | 16.0° |
| C42 | C41 | C40 | H40 | 106.7° | 131.6° |
| C42 | C41 | H41 | H42 | 117.3° | 115.1° |
| C41 | C42 | H43 | H44 | 117.8° | 118.5° |
| C41 | C42 | C43 | H45 | 153.6° | 171.8° |
| C41 | C42 | C43 | H46 | 87.6° | 55.4° |
| N44 | C43 | C42 | H43 | 153.7° | 171.9° |
| N44 | C43 | C42 | H44 | 87.7° | 56.2° |
| N44 | C43 | H45 | H46 | 118.1° | 115.9° |
| C43 | N44 | H47 | H48 | 120.0° | 119.2° |
| C12 | C11 | O12 | N11 | 174.4° | 179.0° |
| C12 | C11 | N11 | C39 | 15.8° | 2.7° |
| C12 | C11 | O12 | FE | 174.6° | 178.1° |
| C12 | C11 | N11 | O11 | 161.8° | 177.0° |
| C11 | C12 | H2 | H3 | 118.6° | 117.9° |
| C11 | C12 | C13 | H4 | 147.6° | 8.1° |
| C11 | C12 | C13 | H5 | 28.8° | 124.3° |
| N12 | C15 | C16 | H7 | 120.6° | 121.7° |
| N12 | C15 | C16 | H8 | 120.6° | 121.6° |
| N12 | C15 | C16 | C17 | 52.8° | 72.0° |
| N12 | C15 | H7 | H8 | 118.3° | 118.1° |
| N12 | C15 | C16 | H9 | 173.7° | 166.4° |
| N12 | C15 | C16 | H10 | 68.1° | 51.5° |
| C15 | C16 | C17 | H9 | 120.9° | 121.9° |
| C15 | C16 | C17 | H10 | 120.9° | 123.2° |
| C15 | C16 | C17 | C18 | 59.0° | 91.9° |
| C16 | C15 | N12 | H6 | 66.7° | 58.8° |
| C16 | C15 | H7 | H8 | 118.3° | 117.3° |
| C15 | C16 | H9 | H10 | 117.1° | 116.3° |
| C15 | C16 | C17 | H13 | 179.9° | 31.2° |
| C15 | C16 | C17 | H14 | 61.8° | 146.5° |
| C41 | C40 | C39 | H39 | 120.7° | 123.9° |
| C41 | C40 | C39 | H40 | 120.7° | 121.3° |
| C41 | C40 | C39 | N11 | 40.4° | 122.7° |
| C41 | C40 | C39 | H37 | 80.0° | 0.5° |
| C41 | C40 | C39 | H38 | 160.8° | 116.3° |
| C41 | C40 | H39 | H40 | 117.7° | 116.3° |
| C40 | C41 | H41 | H42 | 117.3° | 116.1° |
| C40 | C41 | C42 | H43 | 138.3° | 116.3° |
| C40 | C41 | C42 | H44 | 19.7° | 0.2° |
| C16 | C17 | C18 | H13 | 120.9° | 122.9° |
| C16 | C17 | C18 | H14 | 120.9° | 121.7° |
| C16 | C17 | C18 | C19 | 173.7° | 158.9° |
| C17 | C16 | C15 | H7 | 67.8° | 49.7° |
| C17 | C16 | C15 | H8 | 173.3° | 166.4° |
| C17 | C16 | H9 | H10 | 117.2° | 116.6° |
| C16 | C17 | C18 | H11 | 53.1° | 79.7° |
| C16 | C17 | C18 | H12 | 65.8° | 36.5° |
| C16 | C17 | H13 | H14 | 117.3° | 116.2° |
| O12 | C11 | N11 | C39 | 158.0° | 176.2° |
| O12 | C11 | N11 | O11 | 24.3° | 4.1° |
| C11 | O12 | FE | O32 | 87.7° | 94.6° |
| C11 | O12 | FE | O11 | 0.1° | 3.3° |
| C11 | O12 | FE | O21 | 178.7° | 167.8° |
| C11 | O12 | FE | O22 | 93.2° | 89.9° |
| C11 | O12 | FE | O31 | 42.4° | 37.0° |
| O12 | C11 | C12 | H2 | 86.0° | 153.2° |
| O12 | C11 | C12 | H3 | 155.0° | 36.2° |
| C11 | N11 | C39 | C40 | 112.7° | 84.1° |
| C11 | N11 | C39 | O11 | 177.8° | 179.7° |
| N11 | C11 | O12 | FE | 10.9° | 0.9° |
| C11 | N11 | O11 | FE | 21.7° | 6.4° |
| N11 | C11 | C12 | H2 | 87.7° | 27.8° |
| N11 | C11 | C12 | H3 | 31.3° | 144.9° |
| C11 | N11 | C39 | H37 | 7.7° | 38.4° |
| C11 | N11 | C39 | H38 | 126.9° | 155.6° |
| C40 | C39 | N11 | H37 | 120.4° | 122.5° |
| C40 | C39 | N11 | H38 | 120.4° | 120.3° |
| C40 | C39 | N11 | O11 | 65.1° | 95.6° |
| C40 | C39 | H37 | H38 | 118.7° | 117.4° |
| C39 | C40 | H39 | H40 | 117.8° | 115.9° |
| C39 | C40 | C41 | H41 | 106.6° | 130.1° |
| C39 | C40 | C41 | H42 | 11.6° | 16.1° |
| C39 | N11 | O11 | FE | 160.6° | 173.8° |
| N11 | C39 | H37 | H38 | 118.7° | 118.5° |
| N11 | C39 | C40 | H39 | 161.1° | 113.4° |
| N11 | C39 | C40 | H40 | 80.4° | 1.4° |
| O12 | FE | O11 | N11 | 11.0° | 5.0° |
| O12 | FE | O32 | O11 | 86.7° | 79.0° |
| O12 | FE | O32 | O21 | 91.6° | 84.3° |
| O12 | FE | O32 | O22 | 148.7° | 168.5° |
| O12 | FE | O32 | O31 | 178.5° | 174.4° |
| O12 | FE | O32 | C31 | 175.6° | 155.4° |
| O12 | FE | O11 | O21 | 37.5° | 27.1° |
| O12 | FE | O11 | O22 | 88.1° | 105.1° |
| O12 | FE | O11 | O31 | 178.6° | 176.3° |
| O12 | FE | O21 | O22 | 88.2° | 107.4° |
| O12 | FE | O21 | O31 | 178.6° | 177.2° |
| O12 | FE | O22 | O31 | 178.5° | 174.6° |
| O12 | FE | O21 | N21 | 82.9° | 98.2° |
| O12 | FE | O22 | C21 | 94.9° | 82.4° |
| O12 | FE | O31 | N31 | 49.4° | 36.9° |
| N11 | O11 | FE | O32 | 104.4° | 100.3° |
| N11 | O11 | FE | O21 | 26.6° | 22.1° |
| N11 | O11 | FE | O22 | 77.2° | 100.1° |
| N11 | O11 | FE | O31 | 170.5° | 178.7° |
| O11 | N11 | C39 | H37 | 174.5° | 141.9° |
| O11 | N11 | C39 | H38 | 55.3° | 24.7° |
| C17 | C18 | C19 | H11 | 120.6° | 121.6° |
| C17 | C18 | C19 | H12 | 120.6° | 122.9° |
| C17 | C18 | C19 | N21 | 58.7° | 144.6° |
| C18 | C17 | C16 | H9 | 61.9° | 146.2° |
| C18 | C17 | C16 | H10 | 179.9° | 31.3° |
| C17 | C18 | H11 | H12 | 118.3° | 117.7° |
| C18 | C17 | H13 | H14 | 117.3° | 116.4° |
| C17 | C18 | C19 | H15 | 179.1° | 22.9° |
| C17 | C18 | C19 | H16 | 61.7° | 94.0° |
| O32 | FE | O11 | O21 | 131.0° | 122.4° |
| O32 | FE | O11 | O22 | 178.4° | 159.6° |
| O32 | FE | O11 | O31 | 85.1° | 81.0° |
| O32 | FE | O21 | O22 | 178.4° | 157.7° |
| O32 | FE | O21 | O31 | 85.2° | 82.3° |
| O32 | FE | O22 | O31 | 32.8° | 17.3° |
| FE | O32 | C31 | C32 | 171.7° | 169.5° |
| FE | O32 | C31 | N31 | 6.6° | 12.3° |
| O32 | FE | O21 | N21 | 176.4° | 167.0° |
| O32 | FE | O22 | C21 | 53.8° | 85.7° |
| O32 | FE | O31 | N31 | 3.9° | 21.5° |
| C31 | O32 | FE | O11 | 97.7° | 76.4° |
| C31 | O32 | FE | O21 | 84.0° | 120.3° |
| C31 | O32 | FE | O22 | 26.9° | 36.1° |
| C31 | O32 | FE | O31 | 5.9° | 18.9° |
| O32 | C31 | C32 | N31 | 178.0° | 178.2° |
| O32 | C31 | N31 | O31 | 3.7° | 7.2° |
| O32 | C31 | N31 | C29 | 177.8° | 168.6° |
| O32 | C31 | C32 | H34 | 0.0° | 3.5° |
| O32 | C31 | C32 | H35 | 120.0° | 123.5° |
| O32 | C31 | C32 | H36 | 120.0° | 116.4° |
| O11 | FE | O21 | O22 | 50.7° | 80.7° |
| O11 | FE | O21 | O31 | 143.9° | 156.1° |
| O11 | FE | O22 | O31 | 91.8° | 94.5° |
| O11 | FE | O21 | N21 | 45.4° | 71.5° |
| O11 | FE | O22 | C21 | 178.4° | 162.5° |
| O11 | FE | O31 | N31 | 91.8° | 70.0° |
| C18 | C19 | N21 | O21 | 78.5° | 111.3° |
| C18 | C19 | N21 | H15 | 120.4° | 121.6° |
| C18 | C19 | N21 | H16 | 120.4° | 120.9° |
| C18 | C19 | N21 | C21 | 101.1° | 61.0° |
| C19 | C18 | H11 | H12 | 118.3° | 116.1° |
| C19 | C18 | C17 | H13 | 65.5° | 36.0° |
| C19 | C18 | C17 | H14 | 52.8° | 79.5° |
| C18 | C19 | H15 | H16 | 118.8° | 117.7° |
| O21 | FE | O22 | O31 | 90.0° | 105.0° |
| O21 | FE | O22 | C21 | 3.3° | 2.0° |
| FE | O21 | N21 | C19 | 166.3° | 153.3° |
| FE | O21 | N21 | C21 | 13.3° | 20.0° |
| O21 | FE | O31 | N31 | 89.5° | 117.9° |
| O22 | FE | O21 | N21 | 5.2° | 9.3° |
| FE | O22 | C21 | N21 | 10.8° | 13.6° |
| FE | O22 | C21 | C22 | 176.5° | 162.7° |
| O22 | FE | O31 | N31 | 175.0° | 165.0° |
| FE | O31 | N31 | C31 | 1.5° | 23.0° |
| O31 | FE | O21 | N21 | 98.5° | 84.6° |
| O31 | FE | O22 | C21 | 86.6° | 103.0° |
| FE | O31 | N31 | C29 | 173.2° | 153.7° |
| C32 | C31 | N31 | O31 | 174.5° | 171.0° |
| C32 | C31 | N31 | C29 | 0.3° | 13.2° |
| C31 | C32 | H34 | H35 | 120.0° | 120.1° |
| C31 | C32 | H34 | H36 | 120.0° | 120.0° |
| C31 | C32 | H35 | H36 | 120.0° | 120.1° |
| C31 | N31 | O31 | C29 | 174.7° | 176.7° |
| C31 | N31 | C29 | C28 | 92.3° | 92.7° |
| C31 | N31 | C29 | H31 | 147.3° | 145.6° |
| C31 | N31 | C29 | H32 | 28.0° | 28.7° |
| N31 | C31 | C32 | H34 | 178.0° | 174.7° |
| N31 | C31 | C32 | H35 | 58.0° | 54.7° |
| N31 | C31 | C32 | H36 | 62.0° | 65.4° |
| O21 | N21 | C21 | O22 | 17.4° | 24.6° |
| O21 | N21 | C19 | C21 | 179.6° | 172.4° |
| O21 | N21 | C21 | C22 | 170.8° | 151.6° |
| O21 | N21 | C19 | H15 | 41.9° | 10.3° |
| O21 | N21 | C19 | H16 | 161.1° | 127.8° |
| O22 | C21 | N21 | C19 | 162.2° | 147.1° |
| O22 | C21 | N21 | C22 | 171.8° | 176.2° |
| O22 | C21 | C22 | C23 | 74.0° | 121.1° |
| O22 | C21 | C22 | H18 | 165.4° | 116.2° |
| O22 | C21 | C22 | H19 | 46.6° | 1.3° |
| C19 | N21 | C21 | C22 | 9.6° | 36.6° |
| N21 | C19 | C18 | H11 | 61.9° | 93.8° |
| N21 | C19 | C18 | H12 | 179.3° | 21.7° |
| N21 | C19 | H15 | H16 | 118.8° | 118.7° |
| N21 | C21 | C22 | C23 | 114.4° | 55.2° |
| C21 | N21 | C19 | H15 | 138.5° | 177.3° |
| C21 | N21 | C19 | H16 | 19.3° | 59.8° |
| N21 | C21 | C22 | H18 | 6.2° | 67.5° |
| N21 | C21 | C22 | H19 | 125.0° | 177.5° |
| C21 | C22 | C23 | H18 | 120.6° | 122.8° |
| C21 | C22 | C23 | H19 | 120.6° | 122.5° |
| C21 | C22 | C23 | C24 | 63.5° | 23.8° |
| C21 | C22 | H18 | H19 | 118.2° | 115.9° |
| C21 | C22 | C23 | H20 | 175.9° | 98.5° |
| C21 | C22 | C23 | H21 | 57.0° | 147.0° |
| O31 | N31 | C29 | C28 | 82.4° | 91.2° |
| O31 | N31 | C29 | H31 | 38.0° | 30.6° |
| O31 | N31 | C29 | H32 | 157.3° | 147.5° |
| N31 | C29 | C28 | H31 | 120.4° | 122.1° |
| N31 | C29 | C28 | H32 | 120.4° | 122.0° |
| N31 | C29 | C28 | C27 | 63.0° | 79.2° |
| N31 | C29 | C28 | H29 | 176.2° | 159.5° |
| N31 | C29 | C28 | H30 | 57.7° | 44.0° |
| N31 | C29 | H31 | H32 | 118.8° | 118.3° |
| C22 | C23 | C24 | H20 | 120.5° | 122.2° |
| C22 | C23 | C24 | H21 | 120.5° | 123.0° |
| C22 | C23 | C24 | N22 | 95.7° | 97.3° |
| C22 | C23 | C24 | O23 | 85.1° | 83.9° |
| C23 | C22 | H18 | H19 | 118.2° | 115.3° |
| C22 | C23 | H20 | H21 | 118.4° | 115.3° |
| C29 | C28 | C27 | H29 | 120.7° | 121.2° |
| C29 | C28 | C27 | H30 | 120.7° | 122.5° |
| C29 | C28 | C27 | C26 | 64.7° | 94.9° |
| C29 | C28 | C27 | H27 | 174.5° | 28.0° |
| C29 | C28 | C27 | H28 | 56.1° | 143.5° |
| C29 | C28 | H29 | H30 | 117.7° | 116.3° |
| C28 | C29 | H31 | H32 | 118.9° | 116.7° |
| C23 | C24 | N22 | O23 | 179.2° | 178.8° |
| C23 | C24 | N22 | C25 | 169.9° | 171.1° |
| C24 | C23 | C22 | H18 | 57.0° | 146.6° |
| C24 | C23 | C22 | H19 | 175.9° | 98.8° |
| C24 | C23 | H20 | H21 | 118.4° | 115.8° |
| C23 | C24 | N22 | H22 | 10.1° | 9.9° |
| C28 | C27 | C26 | H27 | 120.8° | 123.2° |
| C28 | C27 | C26 | H28 | 120.8° | 121.6° |
| C28 | C27 | C26 | C25 | 173.8° | 172.7° |
| C28 | C27 | C26 | H25 | 53.2° | 65.4° |
| C28 | C27 | C26 | H26 | 65.5° | 50.6° |
| C28 | C27 | H27 | H28 | 117.5° | 116.4° |
| C27 | C28 | H29 | H30 | 117.7° | 117.9° |
| C27 | C28 | C29 | H31 | 57.3° | 42.9° |
| C27 | C28 | C29 | H32 | 176.6° | 158.8° |
| C27 | C26 | C25 | N22 | 76.2° | 82.7° |
| C27 | C26 | C25 | H25 | 120.7° | 121.7° |
| C27 | C26 | C25 | H26 | 120.7° | 122.3° |
| C27 | C26 | C25 | H23 | 44.2° | 156.5° |
| C27 | C26 | C25 | H24 | 163.5° | 39.2° |
| C27 | C26 | H25 | H26 | 118.0° | 117.1° |
| C26 | C27 | H27 | H28 | 117.5° | 116.3° |
| C26 | C27 | C28 | H29 | 56.0° | 143.9° |
| C26 | C27 | C28 | H30 | 174.5° | 27.6° |
| C24 | N22 | C25 | H22 | 180.0° | 179.0° |
| C24 | N22 | C25 | C26 | 161.4° | 83.8° |
| N22 | C24 | C23 | H20 | 143.8° | 140.4° |
| N22 | C24 | C23 | H21 | 24.8° | 25.7° |
| C24 | N22 | C25 | H23 | 41.1° | 36.9° |
| C24 | N22 | C25 | H24 | 78.3° | 153.7° |
| O23 | C24 | N22 | C25 | 9.3° | 7.7° |
| O23 | C24 | C23 | H20 | 35.4° | 38.3° |
| O23 | C24 | C23 | H21 | 154.4° | 153.1° |
| O23 | C24 | N22 | H22 | 170.7° | 171.3° |
| N22 | C25 | C26 | H23 | 120.3° | 120.9° |
| N22 | C25 | C26 | H24 | 120.4° | 121.9° |
| N22 | C25 | H23 | H24 | 119.0° | 117.8° |
| N22 | C25 | C26 | H25 | 44.5° | 155.6° |
| N22 | C25 | C26 | H26 | 163.2° | 39.7° |
| C26 | C25 | N22 | H22 | 18.6° | 95.2° |
| C26 | C25 | H23 | H24 | 119.0° | 118.9° |
| C25 | C26 | H25 | H26 | 117.9° | 116.8° |
| C25 | C26 | C27 | H27 | 65.4° | 49.6° |
| C25 | C26 | C27 | H28 | 53.0° | 65.7° |
| H2 | C12 | C13 | H4 | 91.9° | 114.5° |
| H2 | C12 | C13 | H5 | 149.2° | 1.6° |
| H3 | C12 | C13 | H4 | 27.2° | 128.9° |
| H3 | C12 | C13 | H5 | 91.7° | 115.0° |
| H6 | N12 | C15 | H7 | 53.9° | 63.0° |
| H6 | N12 | C15 | H8 | 172.8° | 180.0° |
| H7 | C15 | C16 | H9 | 53.1° | 71.9° |
| H7 | C15 | C16 | H10 | 171.3° | 173.1° |
| H8 | C15 | C16 | H9 | 65.8° | 44.8° |
| H8 | C15 | C16 | H10 | 52.4° | 70.1° |
| H9 | C16 | C17 | H13 | 59.0° | 90.7° |
| H9 | C16 | C17 | H14 | 177.3° | 24.5° |
| H10 | C16 | C17 | H13 | 59.2° | 154.4° |
| H10 | C16 | C17 | H14 | 59.1° | 90.3° |
| H11 | C18 | C17 | H13 | 174.0° | 157.4° |
| H11 | C18 | C17 | H14 | 67.8° | 42.0° |
| H11 | C18 | C19 | H15 | 58.5° | 144.5° |
| H11 | C18 | C19 | H16 | 177.7° | 27.6° |
| H12 | C18 | C17 | H13 | 55.1° | 86.3° |
| H12 | C18 | C17 | H14 | 173.4° | 158.2° |
| H12 | C18 | C19 | H15 | 60.3° | 100.0° |
| H12 | C18 | C19 | H16 | 58.9° | 143.0° |
| H18 | C22 | C23 | H20 | 63.5° | 24.3° |
| H18 | C22 | C23 | H21 | 177.6° | 90.2° |
| H19 | C22 | C23 | H20 | 55.4° | 139.0° |
| H19 | C22 | C23 | H21 | 63.6° | 24.4° |
| H22 | N22 | C25 | H23 | 138.9° | 144.1° |
| H22 | N22 | C25 | H24 | 101.7° | 27.3° |
| H23 | C25 | C26 | H25 | 164.8° | 34.8° |
| H23 | C25 | C26 | H26 | 76.5° | 81.2° |
| H24 | C25 | C26 | H25 | 75.9° | 82.4° |
| H24 | C25 | C26 | H26 | 42.8° | 161.6° |
| H25 | C26 | C27 | H27 | 173.9° | 171.4° |
| H25 | C26 | C27 | H28 | 67.6° | 56.2° |
| H26 | C26 | C27 | H27 | 55.3° | 72.5° |
| H26 | C26 | C27 | H28 | 173.7° | 172.2° |
| H27 | C27 | C28 | H29 | 64.8° | 93.2° |
| H27 | C27 | C28 | H30 | 53.7° | 150.5° |
| H28 | C27 | C28 | H29 | 176.8° | 22.2° |
| H28 | C27 | C28 | H30 | 64.7° | 94.0° |
| H29 | C28 | C29 | H31 | 63.4° | 78.4° |
| H29 | C28 | C29 | H32 | 55.9° | 37.5° |
| H30 | C28 | C29 | H31 | 178.0° | 166.1° |
| H30 | C28 | C29 | H32 | 62.7° | 78.0° |
| H34 | C32 | H35 | H36 | 120.0° | 119.8° |
| H37 | C39 | C40 | H39 | 40.7° | 124.4° |
| H37 | C39 | C40 | H40 | 159.3° | 120.7° |
| H38 | C39 | C40 | H39 | 78.5° | 7.6° |
| H38 | C39 | C40 | H40 | 40.1° | 122.4° |
| H39 | C40 | C41 | H41 | 132.6° | 106.9° |
| H39 | C40 | C41 | H42 | 109.1° | 139.1° |
| H40 | C40 | C41 | H41 | 14.1° | 8.6° |
| H40 | C40 | C41 | H42 | 132.4° | 105.3° |
| H41 | C41 | C42 | H43 | 100.9° | 121.3° |
| H41 | C41 | C42 | H44 | 140.6° | 122.3° |
| H42 | C41 | C42 | H43 | 17.4° | 7.5° |
| H42 | C41 | C42 | H44 | 101.2° | 123.9° |
| H43 | C42 | C43 | H45 | 85.7° | 50.9° |
| H43 | C42 | C43 | H46 | 33.1° | 65.5° |
| H44 | C42 | C43 | H45 | 32.9° | 64.7° |
| H44 | C42 | C43 | H46 | 151.7° | 178.8° |
| H45 | C43 | N44 | H47 | 59.4° | 63.1° |
| H45 | C43 | N44 | H48 | 179.4° | 54.7° |
| H46 | C43 | N44 | H47 | 59.4° | 52.0° |
| H46 | C43 | N44 | H48 | 60.6° | 169.8° |
