ABW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C13 | sing | 1.54Å | 1.53Å | |
| C1 | C4 | sing | 1.55Å | 1.51Å | |
| C1 | C14 | sing | 1.51Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C13 | O6 | sing | 1.44Å | 1.42Å | |
| C13 | C8 | sing | 1.53Å | 1.56Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O6 | C3 | sing | 1.44Å | 1.41Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C3 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | O1 | sing | 1.34Å | 1.22Å | |
| C5 | O2 | doub | 1.21Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N2 | C6 | sing | 1.35Å | 1.37Å | |
| N2 | C8 | sing | 1.46Å | 1.47Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C6 | O4 | doub | 1.21Å | 1.22Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | C2 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C2 | C9 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C15 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C14 | O3 | doub | 1.21Å | 1.20Å | |
| C14 | O5 | sing | 1.34Å | 1.34Å | |
| O5 | C16 | sing | 1.45Å | 1.43Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C1 | C4 | 100.8° | 102.4° |
| C13 | C1 | C14 | 113.3° | 110.8° |
| C13 | C1 | H1 | 112.9° | 110.9° |
| C1 | C13 | O6 | 103.3° | 107.4° |
| C1 | C13 | C8 | 118.3° | 110.2° |
| C1 | C13 | H13 | 107.2° | 109.7° |
| C4 | C1 | C14 | 110.2° | 110.8° |
| C4 | C1 | H1 | 115.9° | 110.9° |
| C1 | C4 | C3 | 101.0° | 100.9° |
| C1 | C4 | H41 | 115.4° | 111.1° |
| C1 | C4 | H42 | 115.5° | 111.1° |
| C14 | C1 | H1 | 104.0° | 110.7° |
| C1 | C14 | O3 | 123.9° | 120.1° |
| C1 | C14 | O5 | 112.2° | 120.0° |
| O6 | C13 | C8 | 107.3° | 109.8° |
| O6 | C13 | H13 | 118.2° | 109.8° |
| C13 | O6 | C3 | 110.0° | 110.0° |
| C8 | C13 | H13 | 103.2° | 109.8° |
| C13 | C8 | N2 | 110.4° | 109.5° |
| C13 | C8 | C2 | 107.4° | 109.5° |
| C13 | C8 | H8 | 109.9° | 109.5° |
| O6 | C3 | C4 | 107.1° | 105.1° |
| O6 | C3 | C5 | 111.8° | 110.4° |
| O6 | C3 | H3 | 110.5° | 110.3° |
| C4 | C3 | C5 | 112.4° | 110.3° |
| C4 | C3 | H3 | 110.0° | 110.3° |
| C3 | C4 | H41 | 115.5° | 111.1° |
| C3 | C4 | H42 | 115.4° | 111.1° |
| C5 | C3 | H3 | 105.1° | 110.3° |
| C3 | C5 | O1 | 118.0° | 120.0° |
| C3 | C5 | O2 | 117.6° | 120.0° |
| H41 | C4 | H42 | 95.0° | 111.1° |
| O1 | C5 | O2 | 124.4° | 120.0° |
| C5 | O1 | HO1 | 118.0° | 120.0° |
| C6 | N2 | C8 | 123.0° | 120.0° |
| C6 | N2 | HN2 | 114.6° | 120.0° |
| N2 | C6 | C7 | 114.7° | 120.0° |
| N2 | C6 | O4 | 123.5° | 120.0° |
| C8 | N2 | HN2 | 122.3° | 120.0° |
| N2 | C8 | C2 | 108.6° | 109.4° |
| N2 | C8 | H8 | 108.8° | 109.5° |
| C7 | C6 | O4 | 121.8° | 120.0° |
| C6 | C7 | H71 | 110.3° | 109.5° |
| C6 | C7 | H72 | 114.7° | 109.5° |
| C6 | C7 | H73 | 110.3° | 109.5° |
| H71 | C7 | H72 | 110.3° | 109.4° |
| H71 | C7 | H73 | 99.9° | 109.5° |
| H72 | C7 | H73 | 110.3° | 109.4° |
| C2 | C8 | H8 | 111.7° | 109.4° |
| C8 | C2 | C9 | 122.4° | 109.5° |
| C8 | C2 | H21 | 107.6° | 109.5° |
| C8 | C2 | H22 | 107.6° | 109.5° |
| C9 | C2 | H21 | 107.6° | 109.5° |
| C9 | C2 | H22 | 107.6° | 109.4° |
| C2 | C9 | C10 | 105.1° | 109.5° |
| C2 | C9 | C15 | 114.5° | 109.5° |
| C2 | C9 | H9 | 108.6° | 109.5° |
| H21 | C2 | H22 | 102.2° | 109.5° |
| C10 | C9 | C15 | 108.0° | 109.4° |
| C10 | C9 | H9 | 115.1° | 109.5° |
| C9 | C10 | H101 | 113.9° | 109.5° |
| C9 | C10 | H102 | 105.1° | 109.5° |
| C9 | C10 | H103 | 113.9° | 109.5° |
| C15 | C9 | H9 | 105.7° | 109.5° |
| C9 | C15 | H151 | 110.4° | 109.4° |
| C9 | C15 | H152 | 114.5° | 109.5° |
| C9 | C15 | H153 | 110.4° | 109.5° |
| H101 | C10 | H102 | 113.8° | 109.4° |
| H101 | C10 | H103 | 96.6° | 109.5° |
| H102 | C10 | H103 | 113.8° | 109.5° |
| H151 | C15 | H152 | 110.3° | 109.5° |
| H151 | C15 | H153 | 99.9° | 109.4° |
| H152 | C15 | H153 | 110.3° | 109.5° |
| O3 | C14 | O5 | 123.9° | 120.0° |
| C14 | O5 | C16 | 120.0° | 120.0° |
| O5 | C16 | H161 | 108.4° | 109.5° |
| O5 | C16 | H162 | 120.0° | 109.4° |
| O5 | C16 | H163 | 108.4° | 109.5° |
| H161 | C16 | H162 | 108.4° | 109.5° |
| H161 | C16 | H163 | 101.5° | 109.5° |
| H162 | C16 | H163 | 108.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C1 | C4 | C14 | 119.9° | 118.2° |
| C13 | C1 | C4 | H1 | 122.3° | 118.3° |
| C13 | C1 | C14 | H1 | 123.0° | 123.5° |
| C1 | C13 | O6 | C8 | 125.8° | 119.9° |
| C1 | C13 | O6 | H13 | 118.2° | 119.3° |
| C1 | C13 | C8 | H13 | 118.1° | 121.0° |
| C1 | C13 | O6 | C3 | 23.9° | 2.0° |
| C13 | C1 | C4 | C3 | 39.4° | 34.1° |
| C13 | C1 | C4 | H41 | 164.6° | 83.8° |
| C13 | C1 | C4 | H42 | 85.9° | 151.9° |
| C1 | C13 | C8 | N2 | 61.3° | 55.1° |
| C1 | C13 | C8 | C2 | 179.5° | 175.1° |
| C1 | C13 | C8 | H8 | 58.8° | 64.9° |
| C13 | C1 | C14 | O3 | 45.6° | 2.8° |
| C13 | C1 | C14 | O5 | 134.5° | 177.2° |
| C4 | C1 | C14 | H1 | 124.9° | 123.5° |
| C4 | C1 | C13 | O6 | 39.7° | 21.1° |
| C4 | C1 | C13 | C8 | 158.1° | 140.8° |
| C4 | C1 | C13 | H13 | 85.9° | 98.2° |
| C1 | C4 | C3 | O6 | 26.7° | 36.5° |
| C1 | C4 | C3 | H41 | 125.2° | 117.9° |
| C1 | C4 | C3 | H42 | 125.3° | 117.9° |
| C1 | C4 | C3 | C5 | 149.9° | 155.5° |
| C1 | C4 | C3 | H3 | 93.4° | 82.5° |
| C1 | C4 | H41 | H42 | 121.3° | 124.3° |
| C4 | C1 | C14 | O3 | 66.5° | 115.8° |
| C4 | C1 | C14 | O5 | 113.4° | 64.2° |
| C14 | C1 | C13 | O6 | 157.4° | 139.4° |
| C14 | C1 | C13 | C8 | 84.2° | 101.0° |
| C14 | C1 | C13 | H13 | 31.8° | 20.0° |
| C14 | C1 | C4 | C3 | 159.3° | 152.3° |
| C14 | C1 | C4 | H41 | 75.4° | 34.4° |
| C14 | C1 | C4 | H42 | 34.0° | 89.8° |
| C1 | C14 | O3 | O5 | 179.9° | 180.0° |
| C1 | C14 | O5 | C16 | 179.8° | 180.0° |
| H1 | C1 | C13 | O6 | 84.7° | 97.2° |
| H1 | C1 | C13 | C8 | 33.8° | 22.4° |
| H1 | C1 | C13 | H13 | 149.8° | 143.4° |
| H1 | C1 | C4 | C3 | 82.9° | 84.3° |
| H1 | C1 | C4 | H41 | 42.3° | 157.8° |
| H1 | C1 | C4 | H42 | 151.8° | 33.6° |
| H1 | C1 | C14 | O3 | 168.6° | 120.7° |
| H1 | C1 | C14 | O5 | 11.5° | 59.3° |
| O6 | C13 | C8 | H13 | 125.6° | 120.9° |
| C13 | O6 | C3 | C4 | 1.6° | 24.6° |
| C13 | O6 | C3 | C5 | 125.1° | 143.6° |
| C13 | O6 | C3 | H3 | 118.2° | 94.3° |
| O6 | C13 | C8 | N2 | 177.6° | 173.3° |
| O6 | C13 | C8 | C2 | 64.2° | 66.8° |
| O6 | C13 | C8 | H8 | 57.5° | 53.2° |
| C8 | C13 | O6 | C3 | 149.7° | 117.9° |
| C13 | C8 | N2 | C6 | 108.3° | 150.3° |
| C13 | C8 | N2 | C2 | 117.5° | 120.0° |
| C13 | C8 | N2 | H8 | 120.7° | 120.0° |
| C13 | C8 | N2 | HN2 | 71.7° | 29.6° |
| C13 | C8 | C2 | H8 | 120.6° | 120.0° |
| C13 | C8 | C2 | C9 | 123.3° | 66.7° |
| C13 | C8 | C2 | H21 | 1.9° | 173.3° |
| C13 | C8 | C2 | H22 | 111.4° | 53.2° |
| H13 | C13 | O6 | C3 | 94.2° | 121.3° |
| H13 | C13 | C8 | N2 | 56.8° | 65.9° |
| H13 | C13 | C8 | C2 | 61.4° | 54.1° |
| H13 | C13 | C8 | H8 | 176.9° | 174.1° |
| O6 | C3 | C4 | C5 | 123.2° | 119.0° |
| O6 | C3 | C4 | H3 | 120.1° | 118.9° |
| O6 | C3 | C5 | H3 | 119.9° | 122.2° |
| O6 | C3 | C4 | H41 | 151.9° | 81.4° |
| O6 | C3 | C4 | H42 | 98.6° | 154.4° |
| O6 | C3 | C5 | O1 | 178.9° | 179.3° |
| O6 | C3 | C5 | O2 | 1.3° | 0.8° |
| C4 | C3 | C5 | H3 | 119.6° | 122.1° |
| C3 | C4 | H41 | H42 | 121.3° | 124.2° |
| C4 | C3 | C5 | O1 | 58.4° | 65.0° |
| C4 | C3 | C5 | O2 | 121.8° | 115.0° |
| C5 | C3 | C4 | H41 | 84.9° | 37.6° |
| C5 | C3 | C4 | H42 | 24.6° | 86.6° |
| C3 | C5 | O1 | O2 | 179.8° | 179.9° |
| C3 | C5 | O1 | HO1 | 180.0° | 180.0° |
| H3 | C3 | C4 | H41 | 31.8° | 159.6° |
| H3 | C3 | C4 | H42 | 141.3° | 35.4° |
| H3 | C3 | C5 | O1 | 61.1° | 57.1° |
| H3 | C3 | C5 | O2 | 118.7° | 123.0° |
| O2 | C5 | O1 | HO1 | 0.2° | 0.1° |
| C6 | N2 | C8 | HN2 | 180.0° | 179.9° |
| N2 | C6 | C7 | O4 | 179.5° | 180.0° |
| N2 | C6 | C7 | H71 | 54.7° | 0.0° |
| N2 | C6 | C7 | H72 | 180.0° | 120.0° |
| N2 | C6 | C7 | H73 | 54.7° | 120.1° |
| C6 | N2 | C8 | C2 | 134.1° | 89.6° |
| C6 | N2 | C8 | H8 | 12.4° | 30.3° |
| C8 | N2 | C6 | C7 | 179.5° | 175.0° |
| C8 | N2 | C6 | O4 | 0.0° | 5.0° |
| N2 | C8 | C2 | H8 | 120.0° | 120.0° |
| N2 | C8 | C2 | C9 | 117.3° | 173.3° |
| N2 | C8 | C2 | H21 | 117.4° | 53.3° |
| N2 | C8 | C2 | H22 | 8.0° | 66.8° |
| HN2 | N2 | C6 | C7 | 0.5° | 5.1° |
| HN2 | N2 | C6 | O4 | 180.0° | 175.0° |
| HN2 | N2 | C8 | C2 | 45.9° | 90.4° |
| HN2 | N2 | C8 | H8 | 167.6° | 149.6° |
| C6 | C7 | H71 | H72 | 127.7° | 120.0° |
| C6 | C7 | H71 | H73 | 116.1° | 120.1° |
| C6 | C7 | H72 | H73 | 125.2° | 120.0° |
| O4 | C6 | C7 | H71 | 125.8° | 180.0° |
| O4 | C6 | C7 | H72 | 0.5° | 60.0° |
| O4 | C6 | C7 | H73 | 124.7° | 60.0° |
| H71 | C7 | H72 | H73 | 109.5° | 119.9° |
| C8 | C2 | C9 | H21 | 125.3° | 120.0° |
| C8 | C2 | C9 | H22 | 125.3° | 120.0° |
| C8 | C2 | H21 | H22 | 113.2° | 120.0° |
| C8 | C2 | C9 | C10 | 179.8° | 62.6° |
| C8 | C2 | C9 | C15 | 61.4° | 177.4° |
| C8 | C2 | C9 | H9 | 56.5° | 57.3° |
| H8 | C8 | C2 | C9 | 2.7° | 53.3° |
| H8 | C8 | C2 | H21 | 122.6° | 66.7° |
| H8 | C8 | C2 | H22 | 128.0° | 173.3° |
| C9 | C2 | H21 | H22 | 113.2° | 119.9° |
| C2 | C9 | C10 | C15 | 122.7° | 120.0° |
| C2 | C9 | C10 | H9 | 119.5° | 120.0° |
| C2 | C9 | C15 | H9 | 119.6° | 120.0° |
| C2 | C9 | C10 | H101 | 54.8° | 55.4° |
| C2 | C9 | C10 | H102 | 180.0° | 64.5° |
| C2 | C9 | C10 | H103 | 54.7° | 175.4° |
| C2 | C9 | C15 | H151 | 54.8° | 60.0° |
| C2 | C9 | C15 | H152 | 180.0° | 180.0° |
| C2 | C9 | C15 | H153 | 54.8° | 59.9° |
| H21 | C2 | C9 | C10 | 54.5° | 57.4° |
| H21 | C2 | C9 | C15 | 63.8° | 62.6° |
| H21 | C2 | C9 | H9 | 178.2° | 177.4° |
| H22 | C2 | C9 | C10 | 54.9° | 177.4° |
| H22 | C2 | C9 | C15 | 173.3° | 57.4° |
| H22 | C2 | C9 | H9 | 68.8° | 62.6° |
| C10 | C9 | C15 | H9 | 123.7° | 120.0° |
| C9 | C10 | H101 | H102 | 120.5° | 120.0° |
| C9 | C10 | H101 | H103 | 119.8° | 120.0° |
| C9 | C10 | H102 | H103 | 125.3° | 120.0° |
| C10 | C9 | C15 | H151 | 171.5° | 180.0° |
| C10 | C9 | C15 | H152 | 63.3° | 60.0° |
| C10 | C9 | C15 | H153 | 62.0° | 60.1° |
| C15 | C9 | C10 | H101 | 67.9° | 175.4° |
| C15 | C9 | C10 | H102 | 57.3° | 55.5° |
| C15 | C9 | C10 | H103 | 177.4° | 64.6° |
| C9 | C15 | H151 | H152 | 127.6° | 120.0° |
| C9 | C15 | H151 | H153 | 116.2° | 120.0° |
| C9 | C15 | H152 | H153 | 125.3° | 120.1° |
| H9 | C9 | C10 | H101 | 174.2° | 64.6° |
| H9 | C9 | C10 | H102 | 60.5° | 175.5° |
| H9 | C9 | C10 | H103 | 64.7° | 55.4° |
| H9 | C9 | C15 | H151 | 64.8° | 60.0° |
| H9 | C9 | C15 | H152 | 60.4° | 59.9° |
| H9 | C9 | C15 | H153 | 174.3° | 180.0° |
| H101 | C10 | H102 | H103 | 109.5° | 120.0° |
| H151 | C15 | H152 | H153 | 109.5° | 120.0° |
| O3 | C14 | O5 | C16 | 0.1° | 0.0° |
| C14 | O5 | C16 | H161 | 54.7° | 60.0° |
| C14 | O5 | C16 | H162 | 180.0° | 60.0° |
| C14 | O5 | C16 | H163 | 54.7° | 180.0° |
| O5 | C16 | H161 | H162 | 131.8° | 120.0° |
| O5 | C16 | H161 | H163 | 114.1° | 120.0° |
| O5 | C16 | H162 | H163 | 125.3° | 120.0° |
| H161 | C16 | H162 | H163 | 109.5° | 120.0° |
