2MJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C13 | sing | 1.53Å | 1.54Å | |
| N20 | C11 | sing | 1.47Å | 1.47Å | |
| C13 | C47 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | O10 | sing | 1.43Å | 1.45Å | |
| C9 | O1 | sing | 1.43Å | 1.48Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O10 | H6 | sing | 0.97Å | 0.95Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C47 | H10 | sing | 1.09Å | 1.10Å | |
| C47 | H11 | sing | 1.09Å | 1.10Å | |
| C47 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N20 | H16 | sing | 1.01Å | 1.00Å | |
| O1 | H45 | sing | 0.97Å | 0.95Å | |
| N20 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C13 | C47 | 110.0° | 109.5° |
| C19 | C13 | C12 | 111.3° | 109.5° |
| C19 | C13 | H1 | 109.0° | 109.4° |
| C13 | C19 | H13 | 109.5° | 109.4° |
| C13 | C19 | H14 | 109.5° | 109.5° |
| C13 | C19 | H15 | 109.5° | 109.5° |
| N20 | C11 | C12 | 103.6° | 109.5° |
| N20 | C11 | C1 | 110.9° | 109.5° |
| N20 | C11 | H7 | 110.8° | 109.5° |
| C11 | N20 | H16 | 109.5° | 111.0° |
| C11 | N20 | H2 | 109.4° | 111.0° |
| C47 | C13 | C12 | 108.4° | 109.5° |
| C47 | C13 | H1 | 109.0° | 109.5° |
| C13 | C47 | H10 | 109.5° | 109.4° |
| C13 | C47 | H11 | 109.5° | 109.4° |
| C13 | C47 | H12 | 109.5° | 109.5° |
| C13 | C12 | C11 | 114.4° | 109.5° |
| C12 | C13 | H1 | 109.1° | 109.5° |
| C13 | C12 | H8 | 108.2° | 109.5° |
| C13 | C12 | H9 | 108.2° | 109.5° |
| C12 | C11 | C1 | 112.1° | 109.5° |
| C12 | C11 | H7 | 109.7° | 109.5° |
| C11 | C12 | H8 | 108.2° | 109.4° |
| C11 | C12 | H9 | 108.2° | 109.5° |
| C11 | C1 | C9 | 110.5° | 109.5° |
| C11 | C1 | O10 | 108.3° | 109.5° |
| C11 | C1 | H5 | 108.5° | 109.4° |
| C1 | C11 | H7 | 109.7° | 109.5° |
| C9 | C1 | O10 | 111.2° | 109.5° |
| C1 | C9 | O1 | 113.6° | 109.5° |
| C1 | C9 | H3 | 108.4° | 109.5° |
| C1 | C9 | H4 | 108.4° | 109.5° |
| C9 | C1 | H5 | 108.4° | 109.5° |
| O10 | C1 | H5 | 109.8° | 109.4° |
| C1 | O10 | H6 | 109.5° | 113.9° |
| O1 | C9 | H3 | 108.4° | 109.5° |
| O1 | C9 | H4 | 108.4° | 109.5° |
| C9 | O1 | H45 | 109.5° | 114.0° |
| H3 | C9 | H4 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C47 | H11 | 109.5° | 109.5° |
| H10 | C47 | H12 | 109.5° | 109.5° |
| H11 | C47 | H12 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H16 | N20 | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C13 | C47 | C12 | 121.9° | 120.0° |
| C19 | C13 | C47 | H1 | 119.5° | 120.0° |
| C19 | C13 | C12 | H1 | 120.4° | 120.0° |
| C19 | C13 | C12 | C11 | 55.0° | 65.6° |
| C19 | C13 | C12 | H8 | 175.8° | 54.4° |
| C19 | C13 | C12 | H9 | 65.7° | 174.5° |
| C19 | C13 | C47 | H10 | 180.0° | 55.1° |
| C19 | C13 | C47 | H11 | 60.0° | 175.0° |
| C19 | C13 | C47 | H12 | 60.0° | 64.9° |
| C13 | C19 | H13 | H14 | 120.0° | 120.0° |
| C13 | C19 | H13 | H15 | 120.0° | 120.1° |
| C13 | C19 | H14 | H15 | 120.0° | 120.1° |
| N20 | C11 | C12 | C13 | 122.2° | 63.9° |
| N20 | C11 | C12 | C1 | 119.6° | 120.0° |
| N20 | C11 | C12 | H7 | 118.3° | 120.0° |
| N20 | C11 | C1 | H7 | 122.7° | 120.0° |
| N20 | C11 | C1 | C9 | 77.3° | 60.0° |
| N20 | C11 | C1 | O10 | 44.8° | 60.1° |
| N20 | C11 | C1 | H5 | 163.9° | 180.0° |
| N20 | C11 | C12 | H8 | 117.1° | 176.0° |
| N20 | C11 | C12 | H9 | 1.5° | 56.1° |
| C11 | N20 | H16 | H2 | 120.0° | 123.9° |
| C47 | C13 | C12 | H1 | 118.5° | 120.0° |
| C47 | C13 | C12 | C11 | 176.1° | 174.5° |
| C47 | C13 | C12 | H8 | 63.1° | 65.6° |
| C47 | C13 | C12 | H9 | 55.4° | 54.5° |
| C13 | C47 | H10 | H11 | 120.0° | 119.9° |
| C13 | C47 | H10 | H12 | 120.0° | 120.0° |
| C13 | C47 | H11 | H12 | 120.0° | 120.0° |
| C47 | C13 | C19 | H13 | 180.0° | 60.0° |
| C47 | C13 | C19 | H14 | 60.0° | 180.0° |
| C47 | C13 | C19 | H15 | 60.0° | 60.0° |
| C13 | C12 | C11 | H8 | 120.7° | 120.0° |
| C13 | C12 | C11 | H9 | 120.7° | 120.0° |
| C13 | C12 | C11 | C1 | 118.2° | 176.1° |
| C13 | C12 | C11 | H7 | 3.9° | 56.1° |
| C13 | C12 | H8 | H9 | 117.8° | 120.0° |
| C12 | C13 | C47 | H10 | 58.1° | 175.1° |
| C12 | C13 | C47 | H11 | 178.1° | 65.0° |
| C12 | C13 | C47 | H12 | 61.9° | 55.1° |
| C12 | C13 | C19 | H13 | 59.9° | 59.9° |
| C12 | C13 | C19 | H14 | 60.1° | 60.0° |
| C12 | C13 | C19 | H15 | 179.9° | 180.0° |
| C12 | C11 | C1 | H7 | 122.1° | 120.0° |
| C12 | C11 | C1 | C9 | 167.5° | 180.0° |
| C12 | C11 | C1 | O10 | 70.5° | 60.0° |
| C11 | C12 | C13 | H1 | 65.3° | 54.4° |
| C12 | C11 | C1 | H5 | 48.7° | 60.0° |
| C11 | C12 | H8 | H9 | 117.7° | 120.0° |
| C12 | C11 | N20 | H16 | 180.0° | 176.1° |
| C12 | C11 | N20 | H2 | 60.0° | 60.0° |
| C11 | C1 | C9 | O10 | 120.4° | 120.0° |
| C11 | C1 | C9 | H5 | 118.8° | 120.0° |
| C11 | C1 | O10 | H5 | 118.4° | 119.9° |
| C11 | C1 | C9 | O1 | 166.9° | 175.0° |
| C11 | C1 | C9 | H3 | 72.5° | 65.0° |
| C11 | C1 | C9 | H4 | 46.3° | 55.0° |
| C11 | C1 | O10 | H6 | 180.0° | 60.1° |
| C1 | C11 | C12 | H8 | 2.5° | 56.0° |
| C1 | C11 | C12 | H9 | 121.0° | 64.0° |
| C1 | C11 | N20 | H16 | 59.6° | 63.9° |
| C1 | C11 | N20 | H2 | 60.4° | 60.1° |
| C9 | C1 | O10 | H5 | 120.0° | 120.0° |
| C1 | C9 | O1 | H3 | 120.6° | 120.0° |
| C1 | C9 | O1 | H4 | 120.6° | 120.0° |
| C1 | C9 | H3 | H4 | 118.1° | 120.0° |
| C9 | C1 | O10 | H6 | 58.3° | 59.9° |
| C9 | C1 | C11 | H7 | 45.4° | 60.0° |
| C1 | C9 | O1 | H45 | 180.0° | 180.0° |
| O10 | C1 | C9 | O1 | 72.7° | 65.0° |
| O10 | C1 | C9 | H3 | 47.9° | 55.0° |
| O10 | C1 | C9 | H4 | 166.6° | 175.0° |
| O10 | C1 | C11 | H7 | 167.4° | 179.9° |
| O1 | C9 | H3 | H4 | 118.1° | 120.0° |
| O1 | C9 | C1 | H5 | 48.1° | 55.0° |
| H1 | C13 | C12 | H8 | 55.4° | 174.4° |
| H1 | C13 | C12 | H9 | 174.0° | 65.6° |
| H1 | C13 | C47 | H10 | 60.5° | 64.9° |
| H1 | C13 | C47 | H11 | 59.5° | 55.1° |
| H1 | C13 | C47 | H12 | 179.5° | 175.1° |
| H1 | C13 | C19 | H13 | 60.5° | 179.9° |
| H1 | C13 | C19 | H14 | 179.5° | 60.0° |
| H1 | C13 | C19 | H15 | 59.5° | 60.0° |
| H3 | C9 | C1 | H5 | 168.7° | 175.0° |
| H3 | C9 | O1 | H45 | 59.4° | 60.0° |
| H4 | C9 | C1 | H5 | 72.6° | 65.0° |
| H4 | C9 | O1 | H45 | 59.4° | 60.0° |
| H5 | C1 | O10 | H6 | 61.7° | 180.0° |
| H5 | C1 | C11 | H7 | 73.4° | 60.0° |
| H7 | C11 | C12 | H8 | 124.6° | 64.0° |
| H7 | C11 | C12 | H9 | 116.8° | 176.0° |
| H7 | C11 | N20 | H16 | 62.5° | 56.1° |
| H7 | C11 | N20 | H2 | 177.5° | 180.0° |
| H10 | C47 | H11 | H12 | 120.0° | 120.1° |
| H13 | C19 | H14 | H15 | 120.0° | 120.0° |
