A1D6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C00Z | N00E | sing | 1.47Å | 1.47Å | |
| C00U | N00E | sing | 1.46Å | 1.47Å | |
| N00E | C00J | sing | 1.37Å | 1.48Å | |
| C012 | C00O | sing | 1.53Å | 1.55Å | |
| C00J | N00C | doub | 1.32Å | 1.38Å | |
| C00J | S003 | sing | 1.80Å | 1.82Å | |
| N00C | N007 | sing | 1.27Å | 1.32Å | |
| C00O | C00Y | sing | 1.53Å | 1.54Å | |
| C00O | C00F | sing | 1.51Å | 1.58Å | |
| N007 | C00F | doub | 1.30Å | 1.29Å | |
| N007 | CU01 | sing | 1.64Å | 1.92Å | |
| C00F | C00G | sing | 1.48Å | 1.36Å | |
| S003 | CU01 | sing | 1.88Å | 2.02Å | |
| C00G | C00T | doub | 1.40Å | 1.42Å | Aromatic |
| C00G | N008 | sing | 1.36Å | 1.35Å | Aromatic |
| CU01 | N008 | sing | 1.54Å | 2.05Å | |
| C00T | C00V | sing | 1.38Å | 1.38Å | Aromatic |
| N008 | C00L | doub | 1.31Å | 1.37Å | Aromatic |
| C00V | C00Q | doub | 1.39Å | 1.38Å | Aromatic |
| C00L | C00Q | sing | 1.38Å | 1.39Å | Aromatic |
| C00L | H2 | sing | 1.08Å | 1.08Å | |
| C00O | H3 | sing | 1.09Å | 1.10Å | |
| C00Q | H4 | sing | 1.08Å | 1.08Å | |
| C00T | H5 | sing | 1.08Å | 1.08Å | |
| C00U | H6 | sing | 1.09Å | 1.10Å | |
| C00U | H7 | sing | 1.09Å | 1.10Å | |
| C00U | H8 | sing | 1.09Å | 1.10Å | |
| C00V | H9 | sing | 1.08Å | 1.08Å | |
| C00Y | H10 | sing | 1.09Å | 1.10Å | |
| C00Y | H11 | sing | 1.09Å | 1.10Å | |
| C00Y | H12 | sing | 1.09Å | 1.10Å | |
| C00Z | H13 | sing | 1.09Å | 1.10Å | |
| C00Z | H14 | sing | 1.09Å | 1.10Å | |
| C00Z | H15 | sing | 1.09Å | 1.10Å | |
| C012 | H16 | sing | 1.09Å | 1.10Å | |
| C012 | H17 | sing | 1.09Å | 1.10Å | |
| C012 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C00Z | N00E | C00U | 118.7° | 120.1° |
| C00Z | N00E | C00J | 120.4° | 119.9° |
| N00E | C00Z | H13 | 109.5° | 109.5° |
| N00E | C00Z | H14 | 109.4° | 109.4° |
| N00E | C00Z | H15 | 109.5° | 109.5° |
| C00U | N00E | C00J | 120.9° | 120.0° |
| N00E | C00U | H6 | 109.5° | 109.4° |
| N00E | C00U | H7 | 109.5° | 109.5° |
| N00E | C00U | H8 | 109.5° | 109.5° |
| N00E | C00J | N00C | 125.3° | 125.1° |
| N00E | C00J | S003 | 124.2° | 125.2° |
| C012 | C00O | C00Y | 113.6° | 109.5° |
| C012 | C00O | C00F | 116.1° | 109.5° |
| C012 | C00O | H3 | 105.8° | 109.5° |
| C00O | C012 | H16 | 109.5° | 109.5° |
| C00O | C012 | H17 | 109.4° | 109.5° |
| C00O | C012 | H18 | 109.5° | 109.5° |
| N00C | C00J | S003 | 110.5° | 109.7° |
| C00J | N00C | N007 | 116.1° | 131.2° |
| C00J | S003 | CU01 | 104.2° | 88.3° |
| N00C | N007 | C00F | 119.5° | 161.1° |
| N00C | N007 | CU01 | 124.5° | 102.3° |
| C00Y | C00O | C00F | 109.1° | 109.5° |
| C00Y | C00O | H3 | 105.9° | 109.5° |
| C00O | C00Y | H10 | 109.5° | 109.5° |
| C00O | C00Y | H11 | 109.5° | 109.4° |
| C00O | C00Y | H12 | 109.5° | 109.5° |
| C00O | C00F | N007 | 115.9° | 121.0° |
| C00O | C00F | C00G | 124.5° | 121.0° |
| C00F | C00O | H3 | 105.5° | 109.5° |
| C00F | N007 | CU01 | 116.0° | 96.7° |
| N007 | C00F | C00G | 119.6° | 118.0° |
| N007 | CU01 | S003 | 84.7° | 108.5° |
| N007 | CU01 | N008 | 78.9° | 112.4° |
| C00F | C00G | C00T | 129.8° | 128.2° |
| C00F | C00G | N008 | 112.9° | 113.8° |
| S003 | CU01 | N008 | 163.6° | 139.1° |
| C00T | C00G | N008 | 117.3° | 118.0° |
| C00G | C00T | C00V | 120.8° | 120.5° |
| C00G | C00T | H5 | 119.6° | 119.8° |
| C00G | N008 | CU01 | 112.7° | 99.1° |
| C00G | N008 | C00L | 122.1° | 122.1° |
| CU01 | N008 | C00L | 125.2° | 138.8° |
| C00T | C00V | C00Q | 120.8° | 118.9° |
| C00V | C00T | H5 | 119.6° | 119.7° |
| C00T | C00V | H9 | 119.6° | 120.5° |
| N008 | C00L | C00Q | 121.4° | 121.9° |
| N008 | C00L | H2 | 119.3° | 119.1° |
| C00V | C00Q | C00L | 117.6° | 118.7° |
| C00V | C00Q | H4 | 121.2° | 120.6° |
| C00Q | C00V | H9 | 119.6° | 120.6° |
| C00Q | C00L | H2 | 119.3° | 119.0° |
| C00L | C00Q | H4 | 121.2° | 120.7° |
| H6 | C00U | H7 | 109.4° | 109.4° |
| H6 | C00U | H8 | 109.4° | 109.5° |
| H7 | C00U | H8 | 109.5° | 109.5° |
| H10 | C00Y | H11 | 109.5° | 109.5° |
| H10 | C00Y | H12 | 109.4° | 109.5° |
| H11 | C00Y | H12 | 109.5° | 109.5° |
| H13 | C00Z | H14 | 109.5° | 109.5° |
| H13 | C00Z | H15 | 109.5° | 109.5° |
| H14 | C00Z | H15 | 109.5° | 109.5° |
| H16 | C012 | H17 | 109.5° | 109.4° |
| H16 | C012 | H18 | 109.4° | 109.5° |
| H17 | C012 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C00Z | N00E | C00U | C00J | 178.6° | 180.0° |
| C00Z | N00E | C00J | N00C | 33.1° | 180.0° |
| C00Z | N00E | C00J | S003 | 145.9° | 0.4° |
| C00Z | N00E | C00U | H6 | 180.0° | 90.0° |
| C00Z | N00E | C00U | H7 | 60.0° | 29.9° |
| C00Z | N00E | C00U | H8 | 60.0° | 150.0° |
| N00E | C00Z | H13 | H14 | 120.0° | 120.0° |
| N00E | C00Z | H13 | H15 | 120.0° | 120.0° |
| N00E | C00Z | H14 | H15 | 120.0° | 119.9° |
| C00U | N00E | C00J | N00C | 148.4° | 0.0° |
| C00U | N00E | C00J | S003 | 32.7° | 179.7° |
| N00E | C00U | H6 | H7 | 120.0° | 119.9° |
| N00E | C00U | H6 | H8 | 120.0° | 120.0° |
| N00E | C00U | H7 | H8 | 120.0° | 120.0° |
| C00U | N00E | C00Z | H13 | 180.0° | 180.0° |
| C00U | N00E | C00Z | H14 | 60.0° | 60.0° |
| C00U | N00E | C00Z | H15 | 60.0° | 60.0° |
| N00E | C00J | N00C | S003 | 179.1° | 179.7° |
| N00E | C00J | N00C | N007 | 179.2° | 180.0° |
| N00E | C00J | S003 | CU01 | 179.4° | 180.0° |
| C00J | N00E | C00U | H6 | 1.4° | 90.0° |
| C00J | N00E | C00U | H7 | 121.4° | 150.0° |
| C00J | N00E | C00U | H8 | 118.6° | 30.0° |
| C00J | N00E | C00Z | H13 | 1.4° | 0.0° |
| C00J | N00E | C00Z | H14 | 118.6° | 120.0° |
| C00J | N00E | C00Z | H15 | 121.4° | 120.0° |
| C012 | C00O | C00Y | C00F | 131.3° | 120.0° |
| C012 | C00O | C00Y | H3 | 115.7° | 120.0° |
| C012 | C00O | C00F | H3 | 116.7° | 120.0° |
| C012 | C00O | C00F | N007 | 125.1° | 115.0° |
| C012 | C00O | C00F | C00G | 56.3° | 64.7° |
| C012 | C00O | C00Y | H10 | 180.0° | 60.0° |
| C012 | C00O | C00Y | H11 | 60.0° | 60.0° |
| C012 | C00O | C00Y | H12 | 60.0° | 180.0° |
| C00O | C012 | H16 | H17 | 120.0° | 120.0° |
| C00O | C012 | H16 | H18 | 120.0° | 120.0° |
| C00O | C012 | H17 | H18 | 120.0° | 120.0° |
| C00J | N00C | N007 | C00F | 179.5° | 179.9° |
| C00J | N00C | N007 | CU01 | 0.2° | 0.0° |
| N00C | C00J | S003 | CU01 | 0.3° | 0.3° |
| S003 | C00J | N00C | N007 | 0.1° | 0.3° |
| C00J | S003 | CU01 | N007 | 0.3° | 0.3° |
| C00J | S003 | CU01 | N008 | 1.4° | 180.0° |
| N00C | N007 | C00F | C00O | 0.9° | 0.2° |
| N00C | N007 | C00F | CU01 | 179.3° | 179.9° |
| N00C | N007 | C00F | C00G | 179.6° | 179.6° |
| N00C | N007 | CU01 | S003 | 0.3° | 0.2° |
| N00C | N007 | CU01 | N008 | 180.0° | 180.0° |
| C00Y | C00O | C00F | H3 | 113.3° | 120.0° |
| C00Y | C00O | C00F | N007 | 105.0° | 4.9° |
| C00Y | C00O | C00F | C00G | 73.6° | 175.3° |
| C00O | C00Y | H10 | H11 | 120.0° | 120.0° |
| C00O | C00Y | H10 | H12 | 120.0° | 120.0° |
| C00O | C00Y | H11 | H12 | 120.0° | 120.0° |
| C00Y | C00O | C012 | H16 | 180.0° | 60.0° |
| C00Y | C00O | C012 | H17 | 60.0° | 180.0° |
| C00Y | C00O | C012 | H18 | 60.0° | 60.0° |
| C00O | C00F | N007 | C00G | 178.7° | 179.8° |
| C00O | C00F | N007 | CU01 | 179.8° | 179.9° |
| C00O | C00F | C00G | C00T | 1.2° | 0.3° |
| C00O | C00F | C00G | N008 | 179.4° | 179.6° |
| C00F | C00O | C00Y | H10 | 48.7° | 60.0° |
| C00F | C00O | C00Y | H11 | 168.8° | 180.0° |
| C00F | C00O | C00Y | H12 | 71.3° | 60.1° |
| C00F | C00O | C012 | H16 | 52.3° | 60.0° |
| C00F | C00O | C012 | H17 | 67.8° | 60.0° |
| C00F | C00O | C012 | H18 | 172.3° | 180.0° |
| C00F | N007 | CU01 | S003 | 179.6° | 179.8° |
| N007 | C00F | C00G | C00T | 179.7° | 180.0° |
| N007 | C00F | C00G | N008 | 0.9° | 0.6° |
| C00F | N007 | CU01 | N008 | 0.7° | 0.0° |
| N007 | C00F | C00O | H3 | 8.4° | 124.9° |
| CU01 | N007 | C00F | C00G | 1.1° | 0.3° |
| N007 | CU01 | S003 | N008 | 1.1° | 179.7° |
| N007 | CU01 | N008 | C00G | 0.2° | 0.3° |
| N007 | CU01 | N008 | C00L | 179.9° | 179.6° |
| C00F | C00G | C00T | N008 | 179.3° | 179.4° |
| C00F | C00G | N008 | CU01 | 0.3° | 0.5° |
| C00F | C00G | C00T | C00V | 178.7° | 179.5° |
| C00F | C00G | N008 | C00L | 179.4° | 179.5° |
| C00G | C00F | C00O | H3 | 173.0° | 55.3° |
| C00F | C00G | C00T | H5 | 1.3° | 0.0° |
| S003 | CU01 | N008 | C00G | 1.3° | 180.0° |
| S003 | CU01 | N008 | C00L | 179.0° | 0.0° |
| C00T | C00G | N008 | CU01 | 179.7° | 179.9° |
| C00G | C00T | C00V | H5 | 180.0° | 179.5° |
| C00T | C00G | N008 | C00L | 0.0° | 0.0° |
| C00G | C00T | C00V | C00Q | 0.9° | 0.2° |
| C00G | C00T | C00V | H9 | 179.1° | 180.0° |
| C00G | N008 | CU01 | C00L | 179.7° | 180.0° |
| N008 | C00G | C00T | C00V | 0.6° | 0.1° |
| C00G | N008 | C00L | C00Q | 0.3° | 0.0° |
| C00G | N008 | C00L | H2 | 179.7° | 180.0° |
| N008 | C00G | C00T | H5 | 179.4° | 179.4° |
| CU01 | N008 | C00L | C00Q | 179.3° | 180.0° |
| CU01 | N008 | C00L | H2 | 0.7° | 0.0° |
| C00T | C00V | C00Q | H9 | 180.0° | 179.8° |
| C00T | C00V | C00Q | C00L | 0.6° | 0.1° |
| C00T | C00V | C00Q | H4 | 179.5° | 179.9° |
| N008 | C00L | C00Q | C00V | 0.1° | 0.0° |
| N008 | C00L | C00Q | H2 | 180.0° | 180.0° |
| N008 | C00L | C00Q | H4 | 179.9° | 180.0° |
| C00V | C00Q | C00L | H4 | 180.0° | 180.0° |
| C00V | C00Q | C00L | H2 | 180.0° | 180.0° |
| C00Q | C00V | C00T | H5 | 179.1° | 179.4° |
| C00L | C00Q | C00V | H9 | 179.5° | 179.9° |
| H2 | C00L | C00Q | H4 | 0.1° | 0.0° |
| H3 | C00O | C00Y | H10 | 64.4° | 180.0° |
| H3 | C00O | C00Y | H11 | 55.7° | 60.0° |
| H3 | C00O | C00Y | H12 | 175.6° | 60.0° |
| H3 | C00O | C012 | H16 | 64.3° | 180.0° |
| H3 | C00O | C012 | H17 | 175.7° | 60.0° |
| H3 | C00O | C012 | H18 | 55.7° | 60.0° |
| H4 | C00Q | C00V | H9 | 0.5° | 0.1° |
| H5 | C00T | C00V | H9 | 0.9° | 0.5° |
| H6 | C00U | H7 | H8 | 120.0° | 120.0° |
| H10 | C00Y | H11 | H12 | 120.0° | 120.0° |
| H13 | C00Z | H14 | H15 | 120.0° | 120.0° |
| H16 | C012 | H17 | H18 | 120.0° | 120.0° |
