A1ESQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C2 | C5 | sing | 1.52Å | 1.56Å | |
| C2 | C10 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C11 | C5 | sing | 1.55Å | 1.55Å | |
| C11 | C10 | sing | 1.54Å | 1.56Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.53Å | |
| O2 | C4 | doub | 1.21Å | 1.25Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | O1 | sing | 1.34Å | 1.24Å | |
| C12 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.56Å | 1.53Å | |
| C9 | C8 | sing | 1.52Å | 1.53Å | |
| C7 | C8 | sing | 1.52Å | 1.53Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.11Å | 1.10Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å | |
| C5 | H8 | sing | 1.10Å | 1.10Å | |
| C6 | H10 | sing | 1.10Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.10Å | 1.10Å | |
| C8 | H12 | sing | 1.11Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.10Å | 1.10Å | |
| C9 | H14 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.7° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H3 | 109.5° | 111.0° |
| N1 | C1 | H4 | 108.6° | 109.5° |
| N1 | C1 | H5 | 108.7° | 109.5° |
| C1 | C2 | C5 | 114.9° | 111.7° |
| C1 | C2 | C10 | 112.1° | 111.3° |
| C1 | C2 | C3 | 109.5° | 110.6° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C2 | C1 | H5 | 108.6° | 109.5° |
| C5 | C2 | C10 | 88.1° | 89.2° |
| C5 | C2 | C3 | 115.5° | 116.4° |
| C2 | C5 | C11 | 88.8° | 89.5° |
| C2 | C5 | C6 | 118.8° | 118.6° |
| C2 | C5 | H8 | 113.6° | 114.1° |
| C10 | C2 | C3 | 115.3° | 116.2° |
| C2 | C10 | C11 | 88.6° | 89.3° |
| C2 | C10 | C9 | 120.9° | 115.2° |
| C2 | C10 | H16 | 110.6° | 112.6° |
| C2 | C3 | C4 | 115.1° | 109.5° |
| C2 | C3 | H6 | 108.0° | 109.5° |
| C2 | C3 | H7 | 108.0° | 109.5° |
| C5 | C11 | C10 | 88.3° | 87.7° |
| C5 | C11 | C12 | 105.4° | 106.1° |
| C11 | C5 | C6 | 104.9° | 105.8° |
| C5 | C11 | H17 | 115.0° | 116.1° |
| C11 | C5 | H8 | 113.7° | 113.4° |
| C10 | C11 | C12 | 114.2° | 111.4° |
| C11 | C10 | C9 | 112.9° | 112.9° |
| C10 | C11 | H17 | 115.0° | 116.7° |
| C11 | C10 | H16 | 110.7° | 112.7° |
| C11 | C12 | C7 | 100.8° | 102.1° |
| C11 | C12 | H19 | 111.6° | 111.2° |
| C11 | C12 | H18 | 111.6° | 111.0° |
| C12 | C11 | H17 | 115.6° | 115.4° |
| C5 | C6 | C7 | 104.4° | 104.8° |
| C6 | C5 | H8 | 114.0° | 112.9° |
| C5 | C6 | H10 | 110.8° | 110.2° |
| C5 | C6 | H9 | 110.7° | 112.5° |
| O2 | C4 | C3 | 118.2° | 119.9° |
| O2 | C4 | O1 | 124.9° | 120.0° |
| C10 | C9 | C8 | 114.6° | 113.6° |
| C9 | C10 | H16 | 111.1° | 112.3° |
| C10 | C9 | H15 | 108.2° | 109.9° |
| C10 | C9 | H14 | 108.1° | 109.0° |
| C3 | C4 | O1 | 117.0° | 120.0° |
| C4 | C3 | H6 | 108.0° | 109.4° |
| C4 | C3 | H7 | 108.1° | 109.5° |
| C4 | O1 | H20 | 109.5° | 117.0° |
| C12 | C7 | C6 | 102.1° | 101.2° |
| C12 | C7 | C8 | 109.8° | 109.6° |
| C7 | C12 | H19 | 111.6° | 110.9° |
| C7 | C12 | H18 | 111.6° | 110.7° |
| C12 | C7 | H11 | 109.6° | 111.5° |
| C6 | C7 | C8 | 115.7° | 109.9° |
| C7 | C6 | H10 | 110.7° | 109.6° |
| C7 | C6 | H9 | 110.7° | 110.9° |
| C6 | C7 | H11 | 109.7° | 111.7° |
| C9 | C8 | C7 | 112.9° | 113.1° |
| C9 | C8 | H12 | 108.6° | 107.6° |
| C9 | C8 | H13 | 108.6° | 111.6° |
| C8 | C9 | H15 | 108.2° | 109.4° |
| C8 | C9 | H14 | 108.2° | 108.6° |
| C8 | C7 | H11 | 109.7° | 112.3° |
| C7 | C8 | H12 | 108.6° | 107.8° |
| C7 | C8 | H13 | 108.6° | 110.7° |
| H19 | C12 | H18 | 109.5° | 110.7° |
| H1 | N1 | H3 | 109.4° | 111.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 108.8° |
| H12 | C8 | H13 | 109.5° | 105.5° |
| H15 | C9 | H14 | 109.5° | 105.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H4 | 120.5° | 120.0° |
| N1 | C1 | C2 | H5 | 120.5° | 120.0° |
| N1 | C1 | C2 | C5 | 52.8° | 174.6° |
| N1 | C1 | C2 | C10 | 151.4° | 76.6° |
| N1 | C1 | C2 | C3 | 79.2° | 54.1° |
| C1 | N1 | H1 | H3 | 120.0° | 123.9° |
| N1 | C1 | H4 | H5 | 118.5° | 120.0° |
| C1 | C2 | C5 | C10 | 113.6° | 112.7° |
| C1 | C2 | C5 | C3 | 129.1° | 128.3° |
| C1 | C2 | C10 | C3 | 126.3° | 127.8° |
| C1 | C2 | C5 | C11 | 94.9° | 96.8° |
| C1 | C2 | C10 | C11 | 97.5° | 97.1° |
| C1 | C2 | C5 | C6 | 158.8° | 155.5° |
| C1 | C2 | C10 | C9 | 146.4° | 147.9° |
| C1 | C2 | C3 | C4 | 77.4° | 57.8° |
| C1 | C2 | C10 | H16 | 14.1° | 17.3° |
| C2 | C1 | N1 | H1 | 180.0° | 57.5° |
| C2 | C1 | N1 | H3 | 60.0° | 178.5° |
| C2 | C1 | H4 | H5 | 118.5° | 120.0° |
| C1 | C2 | C3 | H6 | 43.5° | 62.1° |
| C1 | C2 | C3 | H7 | 161.8° | 177.9° |
| C1 | C2 | C5 | H8 | 20.5° | 18.7° |
| C5 | C2 | C10 | C3 | 117.5° | 119.2° |
| C2 | C5 | C11 | C6 | 119.5° | 119.6° |
| C2 | C5 | C11 | H8 | 115.3° | 116.1° |
| C5 | C2 | C10 | C11 | 18.7° | 15.9° |
| C2 | C5 | C11 | C12 | 133.4° | 127.3° |
| C2 | C5 | C6 | H8 | 138.1° | 137.3° |
| C5 | C2 | C10 | C9 | 97.4° | 99.1° |
| C5 | C2 | C3 | C4 | 54.3° | 71.0° |
| C2 | C5 | C6 | C7 | 81.3° | 78.1° |
| C2 | C5 | C11 | H17 | 98.1° | 103.0° |
| C5 | C2 | C10 | H16 | 130.3° | 130.4° |
| C5 | C2 | C1 | H4 | 173.3° | 54.6° |
| C5 | C2 | C1 | H5 | 67.7° | 65.4° |
| C5 | C2 | C3 | H6 | 175.2° | 169.0° |
| C5 | C2 | C3 | H7 | 66.5° | 49.0° |
| C2 | C5 | C6 | H10 | 159.5° | 164.1° |
| C2 | C5 | C6 | H9 | 37.9° | 42.4° |
| C2 | C10 | C11 | C9 | 123.2° | 117.2° |
| C2 | C10 | C11 | H16 | 111.5° | 114.3° |
| C2 | C10 | C11 | C12 | 124.8° | 122.0° |
| C10 | C2 | C5 | C6 | 87.6° | 91.8° |
| C2 | C10 | C9 | H16 | 132.1° | 130.6° |
| C10 | C2 | C3 | C4 | 155.0° | 174.0° |
| C2 | C10 | C9 | C8 | 60.7° | 54.0° |
| C2 | C10 | C11 | H17 | 98.1° | 102.6° |
| C10 | C2 | C1 | H4 | 88.1° | 43.4° |
| C10 | C2 | C1 | H5 | 30.9° | 163.4° |
| C10 | C2 | C3 | H6 | 84.2° | 66.0° |
| C10 | C2 | C3 | H7 | 34.2° | 54.0° |
| C10 | C2 | C5 | H8 | 134.1° | 131.3° |
| C2 | C10 | C9 | H15 | 60.1° | 69.0° |
| C2 | C10 | C9 | H14 | 178.6° | 175.3° |
| C3 | C2 | C5 | C11 | 136.0° | 134.9° |
| C3 | C2 | C10 | C11 | 136.2° | 135.2° |
| C3 | C2 | C5 | C6 | 29.7° | 27.2° |
| C2 | C3 | C4 | O2 | 2.8° | 6.0° |
| C3 | C2 | C10 | C9 | 20.1° | 20.1° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | H7 | 120.8° | 120.0° |
| C2 | C3 | C4 | O1 | 177.8° | 174.0° |
| C3 | C2 | C10 | H16 | 112.3° | 110.4° |
| C3 | C2 | C1 | H4 | 41.3° | 174.1° |
| C3 | C2 | C1 | H5 | 160.3° | 65.9° |
| C2 | C3 | H6 | H7 | 117.4° | 120.0° |
| C3 | C2 | C5 | H8 | 108.6° | 109.6° |
| C5 | C11 | C10 | C12 | 106.1° | 106.4° |
| C5 | C11 | C10 | H17 | 116.9° | 118.2° |
| C5 | C11 | C12 | H17 | 128.1° | 130.1° |
| C11 | C5 | C6 | H8 | 124.9° | 124.5° |
| C5 | C11 | C10 | C9 | 104.4° | 101.6° |
| C5 | C11 | C12 | C7 | 37.7° | 32.4° |
| C11 | C5 | C6 | C7 | 15.6° | 20.1° |
| C5 | C11 | C12 | H19 | 156.3° | 150.7° |
| C5 | C11 | C12 | H18 | 80.9° | 85.6° |
| C5 | C11 | C10 | H16 | 130.3° | 129.9° |
| C11 | C5 | C6 | H10 | 103.6° | 97.7° |
| C11 | C5 | C6 | H9 | 134.8° | 140.6° |
| C10 | C11 | C12 | H17 | 136.7° | 136.0° |
| C10 | C11 | C5 | C6 | 100.8° | 103.9° |
| C11 | C10 | C9 | H16 | 125.1° | 128.8° |
| C10 | C11 | C12 | C7 | 57.5° | 61.5° |
| C11 | C10 | C9 | C8 | 42.2° | 46.6° |
| C10 | C11 | C12 | H19 | 61.1° | 56.8° |
| C10 | C11 | C12 | H18 | 176.1° | 179.5° |
| C10 | C11 | C5 | H8 | 134.1° | 131.9° |
| C11 | C10 | C9 | H15 | 163.0° | 169.6° |
| C11 | C10 | C9 | H14 | 78.6° | 74.7° |
| C12 | C11 | C5 | C6 | 13.9° | 7.7° |
| C12 | C11 | C10 | C9 | 1.7° | 4.8° |
| C11 | C12 | C7 | H19 | 118.6° | 118.5° |
| C11 | C12 | C7 | H18 | 118.6° | 118.2° |
| C11 | C12 | C7 | C6 | 47.4° | 44.0° |
| C11 | C12 | C7 | C8 | 75.8° | 72.1° |
| C11 | C12 | H19 | H18 | 124.0° | 123.9° |
| C12 | C11 | C10 | H16 | 123.6° | 123.7° |
| C12 | C11 | C5 | H8 | 111.3° | 116.5° |
| C11 | C12 | C7 | H11 | 163.6° | 162.9° |
| C5 | C6 | C7 | C12 | 39.2° | 39.9° |
| C5 | C6 | C7 | H10 | 119.2° | 118.2° |
| C5 | C6 | C7 | H9 | 119.2° | 121.6° |
| C5 | C6 | C7 | C8 | 79.9° | 76.0° |
| C6 | C5 | C11 | H17 | 142.4° | 137.4° |
| C5 | C6 | H10 | H9 | 122.4° | 123.8° |
| C5 | C6 | C7 | H11 | 155.4° | 158.7° |
| O2 | C4 | C3 | O1 | 179.5° | 180.0° |
| O2 | C4 | C3 | H6 | 123.6° | 126.0° |
| O2 | C4 | C3 | H7 | 118.1° | 114.0° |
| O2 | C4 | O1 | H20 | 0.0° | 0.0° |
| C10 | C9 | C8 | H15 | 120.8° | 123.3° |
| C10 | C9 | C8 | H14 | 120.7° | 121.5° |
| C10 | C9 | C8 | C7 | 25.1° | 36.6° |
| C9 | C10 | C11 | H17 | 138.7° | 140.2° |
| C10 | C9 | C8 | H12 | 95.4° | 155.6° |
| C10 | C9 | C8 | H13 | 145.6° | 89.0° |
| C10 | C9 | H15 | H14 | 117.6° | 117.7° |
| C4 | C3 | H6 | H7 | 117.4° | 119.9° |
| C3 | C4 | O1 | H20 | 179.4° | 180.0° |
| O1 | C4 | C3 | H6 | 57.0° | 54.0° |
| O1 | C4 | C3 | H7 | 61.4° | 65.9° |
| C12 | C7 | C6 | C8 | 119.2° | 115.9° |
| C12 | C7 | C6 | H11 | 116.2° | 118.8° |
| C12 | C7 | C8 | C9 | 34.9° | 23.1° |
| C12 | C7 | C8 | H11 | 120.6° | 124.6° |
| C7 | C12 | H19 | H18 | 124.0° | 123.2° |
| C7 | C12 | C11 | H17 | 165.8° | 162.5° |
| C12 | C7 | C6 | H10 | 80.0° | 78.3° |
| C12 | C7 | C6 | H9 | 158.4° | 161.5° |
| C12 | C7 | C8 | H12 | 155.4° | 95.7° |
| C12 | C7 | C8 | H13 | 85.6° | 149.3° |
| C6 | C7 | C8 | C9 | 79.9° | 87.3° |
| C6 | C7 | C8 | H11 | 124.6° | 125.0° |
| C6 | C7 | C12 | H19 | 166.0° | 162.5° |
| C6 | C7 | C12 | H18 | 71.2° | 74.2° |
| C7 | C6 | C5 | H8 | 140.6° | 144.6° |
| C7 | C6 | H10 | H9 | 122.3° | 121.4° |
| C6 | C7 | C8 | H12 | 40.6° | 153.8° |
| C6 | C7 | C8 | H13 | 159.6° | 38.9° |
| C9 | C8 | C7 | H12 | 120.5° | 118.8° |
| C9 | C8 | C7 | H13 | 120.5° | 126.2° |
| C8 | C9 | C10 | H16 | 167.3° | 175.3° |
| C9 | C8 | C7 | H11 | 155.5° | 147.7° |
| C9 | C8 | H12 | H13 | 118.5° | 119.3° |
| C8 | C9 | H15 | H14 | 117.7° | 116.9° |
| C8 | C7 | C12 | H19 | 42.8° | 46.4° |
| C8 | C7 | C12 | H18 | 165.6° | 169.7° |
| C8 | C7 | C6 | H10 | 160.8° | 165.8° |
| C8 | C7 | C6 | H9 | 39.2° | 45.6° |
| C7 | C8 | H12 | H13 | 118.4° | 118.4° |
| C7 | C8 | C9 | H15 | 145.9° | 160.0° |
| C7 | C8 | C9 | H14 | 95.6° | 84.9° |
| H19 | C12 | C11 | H17 | 75.6° | 79.2° |
| H19 | C12 | C7 | H11 | 77.8° | 78.6° |
| H18 | C12 | C11 | H17 | 47.2° | 44.5° |
| H18 | C12 | C7 | H11 | 45.0° | 44.7° |
| H17 | C11 | C10 | H16 | 13.4° | 11.7° |
| H17 | C11 | C5 | H8 | 17.2° | 13.2° |
| H16 | C10 | C9 | H15 | 72.0° | 61.7° |
| H16 | C10 | C9 | H14 | 46.5° | 54.1° |
| H1 | N1 | C1 | H4 | 59.5° | 177.5° |
| H1 | N1 | C1 | H5 | 59.6° | 62.5° |
| H3 | N1 | C1 | H4 | 60.5° | 58.5° |
| H3 | N1 | C1 | H5 | 179.5° | 61.5° |
| H8 | C5 | C6 | H10 | 21.4° | 26.8° |
| H8 | C5 | C6 | H9 | 100.3° | 94.9° |
| H10 | C6 | C7 | H11 | 36.2° | 40.5° |
| H9 | C6 | C7 | H11 | 85.4° | 79.7° |
| H11 | C7 | C8 | H12 | 84.1° | 28.9° |
| H11 | C7 | C8 | H13 | 34.9° | 86.1° |
| H12 | C8 | C9 | H15 | 25.4° | 81.1° |
| H12 | C8 | C9 | H14 | 143.9° | 34.1° |
| H13 | C8 | C9 | H15 | 93.6° | 34.3° |
| H13 | C8 | C9 | H14 | 24.9° | 149.4° |
