42X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O45 | C44 | doub | 1.21Å | 1.22Å | |
| C39 | C36 | sing | 1.53Å | 1.51Å | |
| C39 | N42 | sing | 1.46Å | 1.46Å | |
| C36 | N34 | sing | 1.46Å | 1.47Å | |
| O33 | C32 | doub | 1.21Å | 1.23Å | |
| C44 | N42 | sing | 1.35Å | 1.46Å | |
| C44 | C46 | sing | 1.51Å | 1.47Å | |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| N34 | C32 | sing | 1.35Å | 1.44Å | |
| C18 | C22 | sing | 1.51Å | 1.50Å | |
| C18 | O20 | sing | 1.43Å | 1.38Å | |
| C18 | C09 | sing | 1.53Å | 1.55Å | |
| C32 | C29 | sing | 1.51Å | 1.52Å | |
| C46 | C49 | sing | 1.53Å | 1.50Å | |
| C22 | N24 | sing | 1.35Å | 1.47Å | |
| C10 | C09 | sing | 1.53Å | 1.51Å | |
| C14 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C06 | sing | 1.53Å | 1.55Å | |
| N24 | C26 | sing | 1.46Å | 1.45Å | |
| C26 | C29 | sing | 1.53Å | 1.52Å | |
| C06 | O05 | sing | 1.43Å | 1.40Å | |
| O05 | P02 | sing | 1.61Å | 1.60Å | |
| P02 | O03 | doub | 1.48Å | 1.52Å | |
| P02 | O04 | sing | 1.61Å | 1.51Å | |
| P02 | O01 | sing | 1.61Å | 1.52Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| O01 | H7 | sing | 0.97Å | 0.95Å | |
| O04 | H8 | sing | 0.97Å | 0.95Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| O20 | H12 | sing | 0.97Å | 0.95Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| N34 | H18 | sing | 0.97Å | 1.00Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C39 | H21 | sing | 1.09Å | 1.10Å | |
| C39 | H22 | sing | 1.09Å | 1.10Å | |
| N42 | H23 | sing | 0.97Å | 1.00Å | |
| C46 | H24 | sing | 1.09Å | 1.10Å | |
| C46 | H25 | sing | 1.09Å | 1.10Å | |
| C49 | H26 | sing | 1.09Å | 1.10Å | |
| C49 | H27 | sing | 1.09Å | 1.10Å | |
| C49 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O45 | C44 | N42 | 119.9° | 120.0° |
| O45 | C44 | C46 | 120.9° | 120.0° |
| C36 | C39 | N42 | 107.5° | 109.5° |
| C39 | C36 | N34 | 108.3° | 109.5° |
| C39 | C36 | H19 | 109.8° | 109.5° |
| C39 | C36 | H20 | 109.8° | 109.5° |
| C36 | C39 | H21 | 110.0° | 109.5° |
| C36 | C39 | H22 | 110.0° | 109.4° |
| C39 | N42 | C44 | 119.8° | 120.0° |
| N42 | C39 | H21 | 110.0° | 109.5° |
| N42 | C39 | H22 | 110.0° | 109.5° |
| C39 | N42 | H23 | 120.1° | 120.0° |
| C36 | N34 | C32 | 117.1° | 120.0° |
| C36 | N34 | H18 | 121.4° | 120.0° |
| N34 | C36 | H19 | 109.8° | 109.4° |
| N34 | C36 | H20 | 109.8° | 109.5° |
| O33 | C32 | N34 | 118.1° | 120.0° |
| O33 | C32 | C29 | 121.3° | 120.0° |
| N42 | C44 | C46 | 119.2° | 120.0° |
| C44 | N42 | H23 | 120.1° | 120.0° |
| C44 | C46 | C49 | 108.7° | 109.5° |
| C44 | C46 | H24 | 109.7° | 109.5° |
| C44 | C46 | H25 | 109.7° | 109.5° |
| O23 | C22 | C18 | 121.1° | 120.0° |
| O23 | C22 | N24 | 119.7° | 120.0° |
| N34 | C32 | C29 | 120.6° | 120.0° |
| C32 | N34 | H18 | 121.4° | 120.0° |
| C22 | C18 | O20 | 108.8° | 109.4° |
| C22 | C18 | C09 | 115.4° | 109.5° |
| C18 | C22 | N24 | 119.2° | 120.0° |
| C22 | C18 | H11 | 107.2° | 109.5° |
| O20 | C18 | C09 | 109.7° | 109.5° |
| O20 | C18 | H11 | 108.8° | 109.5° |
| C18 | O20 | H12 | 109.5° | 114.0° |
| C18 | C09 | C10 | 105.3° | 109.5° |
| C18 | C09 | C14 | 110.4° | 109.5° |
| C18 | C09 | C06 | 110.8° | 109.5° |
| C09 | C18 | H11 | 106.7° | 109.5° |
| C32 | C29 | C26 | 109.7° | 109.5° |
| C32 | C29 | H16 | 109.4° | 109.4° |
| C32 | C29 | H17 | 109.4° | 109.4° |
| C49 | C46 | H24 | 109.7° | 109.5° |
| C49 | C46 | H25 | 109.7° | 109.4° |
| C46 | C49 | H26 | 109.5° | 109.5° |
| C46 | C49 | H27 | 109.5° | 109.5° |
| C46 | C49 | H28 | 109.5° | 109.5° |
| C22 | N24 | C26 | 122.1° | 120.0° |
| C22 | N24 | H13 | 119.0° | 120.0° |
| C10 | C09 | C14 | 108.4° | 109.5° |
| C10 | C09 | C06 | 109.3° | 109.5° |
| C09 | C10 | H4 | 109.5° | 109.5° |
| C09 | C10 | H5 | 109.5° | 109.5° |
| C09 | C10 | H6 | 109.5° | 109.5° |
| C14 | C09 | C06 | 112.4° | 109.4° |
| C09 | C14 | H1 | 109.5° | 109.4° |
| C09 | C14 | H2 | 109.5° | 109.4° |
| C09 | C14 | H3 | 109.5° | 109.4° |
| C09 | C06 | O05 | 111.5° | 109.5° |
| C09 | C06 | H9 | 108.9° | 109.4° |
| C09 | C06 | H10 | 109.0° | 109.5° |
| N24 | C26 | C29 | 107.1° | 109.5° |
| C26 | N24 | H13 | 118.9° | 120.0° |
| N24 | C26 | H14 | 110.0° | 109.5° |
| N24 | C26 | H15 | 110.1° | 109.5° |
| C29 | C26 | H14 | 110.1° | 109.5° |
| C29 | C26 | H15 | 110.1° | 109.4° |
| C26 | C29 | H16 | 109.4° | 109.5° |
| C26 | C29 | H17 | 109.4° | 109.5° |
| C06 | O05 | P02 | 125.6° | 123.0° |
| O05 | C06 | H9 | 109.0° | 109.5° |
| O05 | C06 | H10 | 108.9° | 109.5° |
| O05 | P02 | O03 | 107.6° | 109.4° |
| O05 | P02 | O04 | 111.9° | 109.5° |
| O05 | P02 | O01 | 110.8° | 109.5° |
| O03 | P02 | O04 | 108.1° | 109.4° |
| O03 | P02 | O01 | 109.2° | 109.5° |
| O04 | P02 | O01 | 109.1° | 109.5° |
| P02 | O04 | H8 | 109.5° | 114.1° |
| P02 | O01 | H7 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.4° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.4° | 109.4° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H19 | C36 | H20 | 109.5° | 109.5° |
| H21 | C39 | H22 | 109.4° | 109.4° |
| H24 | C46 | H25 | 109.5° | 109.4° |
| H26 | C49 | H27 | 109.5° | 109.5° |
| H26 | C49 | H28 | 109.4° | 109.5° |
| H27 | C49 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O45 | C44 | N42 | C39 | 0.9° | 0.0° |
| O45 | C44 | N42 | C46 | 179.6° | 180.0° |
| O45 | C44 | C46 | C49 | 89.7° | 0.0° |
| O45 | C44 | N42 | H23 | 179.1° | 180.0° |
| O45 | C44 | C46 | H24 | 150.4° | 120.1° |
| O45 | C44 | C46 | H25 | 30.1° | 120.0° |
| C36 | C39 | N42 | H21 | 119.7° | 120.0° |
| C36 | C39 | N42 | H22 | 119.7° | 120.0° |
| C39 | C36 | N34 | H19 | 119.8° | 120.0° |
| C39 | C36 | N34 | H20 | 119.8° | 120.0° |
| C36 | C39 | N42 | C44 | 101.7° | 180.0° |
| C39 | C36 | N34 | C32 | 92.4° | 180.0° |
| C39 | C36 | N34 | H18 | 87.5° | 0.0° |
| C39 | C36 | H19 | H20 | 120.6° | 120.0° |
| C36 | C39 | H21 | H22 | 120.9° | 120.0° |
| C36 | C39 | N42 | H23 | 78.3° | 0.0° |
| N42 | C39 | C36 | N34 | 54.0° | 180.0° |
| C39 | N42 | C44 | H23 | 180.0° | 180.0° |
| C39 | N42 | C44 | C46 | 178.7° | 180.0° |
| N42 | C39 | C36 | H19 | 65.8° | 60.0° |
| N42 | C39 | C36 | H20 | 173.8° | 60.0° |
| N42 | C39 | H21 | H22 | 120.9° | 120.0° |
| C36 | N34 | C32 | O33 | 0.8° | 0.0° |
| C36 | N34 | C32 | H18 | 180.0° | 180.0° |
| C36 | N34 | C32 | C29 | 179.2° | 180.0° |
| N34 | C36 | H19 | H20 | 120.6° | 120.0° |
| N34 | C36 | C39 | H21 | 65.7° | 60.0° |
| N34 | C36 | C39 | H22 | 173.7° | 60.0° |
| O33 | C32 | N34 | C29 | 180.0° | 180.0° |
| O33 | C32 | C29 | C26 | 32.9° | 0.0° |
| O33 | C32 | C29 | H16 | 87.2° | 120.0° |
| O33 | C32 | C29 | H17 | 152.9° | 120.0° |
| O33 | C32 | N34 | H18 | 179.2° | 180.0° |
| N42 | C44 | C46 | C49 | 89.8° | 180.0° |
| C44 | N42 | C39 | H21 | 138.6° | 60.0° |
| C44 | N42 | C39 | H22 | 18.0° | 60.0° |
| N42 | C44 | C46 | H24 | 30.1° | 59.9° |
| N42 | C44 | C46 | H25 | 150.3° | 60.0° |
| C44 | C46 | C49 | H24 | 119.9° | 120.0° |
| C44 | C46 | C49 | H25 | 119.9° | 120.0° |
| C46 | C44 | N42 | H23 | 1.3° | 0.0° |
| C44 | C46 | H24 | H25 | 120.4° | 120.0° |
| C44 | C46 | C49 | H26 | 180.0° | 60.0° |
| C44 | C46 | C49 | H27 | 60.0° | 60.0° |
| C44 | C46 | C49 | H28 | 60.0° | 180.0° |
| O23 | C22 | C18 | N24 | 178.8° | 180.0° |
| O23 | C22 | C18 | O20 | 159.0° | 8.2° |
| O23 | C22 | C18 | C09 | 77.2° | 111.8° |
| O23 | C22 | N24 | C26 | 0.9° | 4.4° |
| O23 | C22 | C18 | H11 | 41.5° | 128.2° |
| O23 | C22 | N24 | H13 | 179.1° | 175.6° |
| N34 | C32 | C29 | C26 | 147.1° | 180.0° |
| N34 | C32 | C29 | H16 | 92.9° | 60.0° |
| N34 | C32 | C29 | H17 | 27.1° | 59.9° |
| C32 | N34 | C36 | H19 | 147.7° | 60.1° |
| C32 | N34 | C36 | H20 | 27.4° | 60.0° |
| C22 | C18 | O20 | C09 | 127.1° | 120.0° |
| C22 | C18 | O20 | H11 | 116.5° | 120.0° |
| C22 | C18 | C09 | H11 | 118.9° | 120.0° |
| C22 | C18 | C09 | C10 | 173.6° | 174.2° |
| C22 | C18 | C09 | C14 | 56.8° | 65.7° |
| C22 | C18 | C09 | C06 | 68.3° | 54.2° |
| C18 | C22 | N24 | C26 | 179.7° | 175.6° |
| C22 | C18 | O20 | H12 | 180.0° | 60.0° |
| C18 | C22 | N24 | H13 | 0.3° | 4.5° |
| O20 | C18 | C09 | H11 | 117.7° | 120.0° |
| O20 | C18 | C22 | N24 | 19.8° | 171.9° |
| O20 | C18 | C09 | C10 | 63.1° | 54.3° |
| O20 | C18 | C09 | C14 | 179.9° | 174.3° |
| O20 | C18 | C09 | C06 | 55.0° | 65.8° |
| C09 | C18 | C22 | N24 | 104.0° | 68.1° |
| C18 | C09 | C10 | C14 | 118.1° | 120.0° |
| C18 | C09 | C10 | C06 | 119.1° | 120.0° |
| C18 | C09 | C14 | C06 | 124.3° | 120.0° |
| C18 | C09 | C06 | O05 | 63.5° | 180.0° |
| C18 | C09 | C14 | H1 | 180.0° | 53.6° |
| C18 | C09 | C14 | H2 | 60.0° | 66.4° |
| C18 | C09 | C14 | H3 | 60.0° | 173.6° |
| C18 | C09 | C10 | H4 | 180.0° | 176.6° |
| C18 | C09 | C10 | H5 | 60.0° | 56.6° |
| C18 | C09 | C10 | H6 | 60.0° | 63.4° |
| C18 | C09 | C06 | H9 | 56.8° | 60.0° |
| C18 | C09 | C06 | H10 | 176.2° | 59.9° |
| C09 | C18 | O20 | H12 | 52.9° | 60.0° |
| C32 | C29 | C26 | N24 | 79.6° | 180.0° |
| C32 | C29 | C26 | H16 | 120.0° | 120.0° |
| C32 | C29 | C26 | H17 | 120.0° | 120.0° |
| C32 | C29 | C26 | H14 | 160.7° | 60.0° |
| C32 | C29 | C26 | H15 | 40.0° | 60.0° |
| C32 | C29 | H16 | H17 | 119.9° | 119.9° |
| C29 | C32 | N34 | H18 | 0.8° | 0.0° |
| C49 | C46 | H24 | H25 | 120.4° | 120.0° |
| C46 | C49 | H26 | H27 | 120.0° | 120.0° |
| C46 | C49 | H26 | H28 | 120.0° | 120.0° |
| C46 | C49 | H27 | H28 | 120.0° | 120.0° |
| C22 | N24 | C26 | H13 | 180.0° | 179.9° |
| C22 | N24 | C26 | C29 | 147.3° | 180.0° |
| N24 | C22 | C18 | H11 | 137.4° | 51.9° |
| C22 | N24 | C26 | H14 | 93.1° | 60.0° |
| C22 | N24 | C26 | H15 | 27.7° | 60.1° |
| C10 | C09 | C14 | C06 | 120.9° | 120.0° |
| C10 | C09 | C06 | O05 | 179.1° | 60.0° |
| C10 | C09 | C14 | H1 | 65.2° | 66.4° |
| C10 | C09 | C14 | H2 | 54.8° | 173.6° |
| C10 | C09 | C14 | H3 | 174.8° | 53.5° |
| C09 | C10 | H4 | H5 | 120.0° | 120.0° |
| C09 | C10 | H4 | H6 | 120.0° | 120.0° |
| C09 | C10 | H5 | H6 | 120.0° | 120.0° |
| C10 | C09 | C06 | H9 | 58.7° | 60.0° |
| C10 | C09 | C06 | H10 | 60.7° | 180.0° |
| C10 | C09 | C18 | H11 | 54.7° | 65.7° |
| C14 | C09 | C06 | O05 | 60.6° | 60.0° |
| C09 | C14 | H1 | H2 | 120.0° | 120.0° |
| C09 | C14 | H1 | H3 | 120.0° | 119.9° |
| C09 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | C09 | C10 | H4 | 61.9° | 63.4° |
| C14 | C09 | C10 | H5 | 178.1° | 176.6° |
| C14 | C09 | C10 | H6 | 58.1° | 56.6° |
| C14 | C09 | C06 | H9 | 179.1° | 180.0° |
| C14 | C09 | C06 | H10 | 59.7° | 60.0° |
| C14 | C09 | C18 | H11 | 62.1° | 54.3° |
| C09 | C06 | O05 | H9 | 120.3° | 120.0° |
| C09 | C06 | O05 | H10 | 120.3° | 120.0° |
| C09 | C06 | O05 | P02 | 177.5° | 180.0° |
| C06 | C09 | C14 | H1 | 55.7° | 173.6° |
| C06 | C09 | C14 | H2 | 175.7° | 53.6° |
| C06 | C09 | C14 | H3 | 64.3° | 66.5° |
| C06 | C09 | C10 | H4 | 60.9° | 56.5° |
| C06 | C09 | C10 | H5 | 59.1° | 63.4° |
| C06 | C09 | C10 | H6 | 179.1° | 176.6° |
| C09 | C06 | H9 | H10 | 119.1° | 120.0° |
| C06 | C09 | C18 | H11 | 172.7° | 174.2° |
| N24 | C26 | C29 | H14 | 119.6° | 120.0° |
| N24 | C26 | C29 | H15 | 119.6° | 120.0° |
| N24 | C26 | H14 | H15 | 121.1° | 120.0° |
| N24 | C26 | C29 | H16 | 160.3° | 60.0° |
| N24 | C26 | C29 | H17 | 40.4° | 60.1° |
| C29 | C26 | N24 | H13 | 32.7° | 0.0° |
| C29 | C26 | H14 | H15 | 121.1° | 120.0° |
| C26 | C29 | H16 | H17 | 119.9° | 120.1° |
| C06 | O05 | P02 | O03 | 174.6° | 55.0° |
| C06 | O05 | P02 | O04 | 66.8° | 175.0° |
| C06 | O05 | P02 | O01 | 55.2° | 65.0° |
| O05 | C06 | H9 | H10 | 119.1° | 120.0° |
| O05 | P02 | O03 | O04 | 121.0° | 120.0° |
| O05 | P02 | O03 | O01 | 120.3° | 120.0° |
| O05 | P02 | O04 | O01 | 122.9° | 120.1° |
| O05 | P02 | O01 | H7 | 118.4° | 60.1° |
| O05 | P02 | O04 | H8 | 118.3° | 180.0° |
| P02 | O05 | C06 | H9 | 62.2° | 60.0° |
| P02 | O05 | C06 | H10 | 57.2° | 60.0° |
| O03 | P02 | O04 | O01 | 118.7° | 120.0° |
| O03 | P02 | O01 | H7 | 0.0° | 180.0° |
| O03 | P02 | O04 | H8 | 0.0° | 60.0° |
| O04 | P02 | O01 | H7 | 118.0° | 60.0° |
| O01 | P02 | O04 | H8 | 118.7° | 60.0° |
| H1 | C14 | H2 | H3 | 119.9° | 120.1° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H11 | C18 | O20 | H12 | 63.5° | 180.0° |
| H13 | N24 | C26 | H14 | 86.9° | 120.0° |
| H13 | N24 | C26 | H15 | 152.3° | 120.0° |
| H14 | C26 | C29 | H16 | 40.7° | 179.9° |
| H14 | C26 | C29 | H17 | 79.2° | 60.0° |
| H15 | C26 | C29 | H16 | 80.0° | 59.9° |
| H15 | C26 | C29 | H17 | 160.0° | 180.0° |
| H18 | N34 | C36 | H19 | 32.3° | 119.9° |
| H18 | N34 | C36 | H20 | 152.6° | 120.0° |
| H19 | C36 | C39 | H21 | 174.4° | 179.9° |
| H19 | C36 | C39 | H22 | 53.9° | 60.0° |
| H20 | C36 | C39 | H21 | 54.1° | 60.1° |
| H20 | C36 | C39 | H22 | 66.5° | 180.0° |
| H21 | C39 | N42 | H23 | 41.4° | 120.0° |
| H22 | C39 | N42 | H23 | 162.0° | 120.0° |
| H24 | C46 | C49 | H26 | 60.1° | 180.0° |
| H24 | C46 | C49 | H27 | 179.9° | 60.0° |
| H24 | C46 | C49 | H28 | 59.9° | 59.9° |
| H25 | C46 | C49 | H26 | 60.1° | 60.0° |
| H25 | C46 | C49 | H27 | 59.9° | 180.0° |
| H25 | C46 | C49 | H28 | 179.9° | 60.1° |
| H26 | C49 | H27 | H28 | 120.0° | 120.0° |
