A1AFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C0V | C0M | sing | 1.53Å | 1.53Å | |
| C0M | C0P | sing | 1.51Å | 1.53Å | |
| C0U | O02 | sing | 1.43Å | 1.40Å | |
| O02 | C0D | sing | 1.36Å | 1.40Å | |
| C0P | O03 | doub | 1.21Å | 1.18Å | |
| C0P | N07 | sing | 1.35Å | 1.45Å | |
| C0D | C0R | doub | 1.38Å | 1.38Å | Aromatic |
| C0D | C0C | sing | 1.39Å | 1.39Å | Aromatic |
| C0R | C0J | sing | 1.40Å | 1.38Å | Aromatic |
| C0C | C0E | doub | 1.39Å | 1.40Å | Aromatic |
| C0I | N07 | sing | 1.47Å | 1.31Å | |
| C0I | C0K | sing | 1.55Å | 1.58Å | |
| N07 | C0T | sing | 1.47Å | 1.62Å | |
| C0J | C0S | sing | 1.43Å | 1.52Å | |
| C0J | C0O | doub | 1.40Å | 1.38Å | Aromatic |
| C0S | C0H | trip | 1.17Å | 1.17Å | |
| C0E | C0O | sing | 1.38Å | 1.39Å | Aromatic |
| C0E | O01 | sing | 1.36Å | 1.41Å | |
| N09 | C0G | doub | 1.32Å | 1.31Å | Aromatic |
| N09 | N04 | sing | 1.40Å | 1.34Å | Aromatic |
| C0H | C0G | sing | 1.43Å | 1.50Å | |
| C0N | O01 | sing | 1.43Å | 1.41Å | |
| C0K | N04 | sing | 1.47Å | 1.40Å | |
| C0K | C0Q | sing | 1.55Å | 1.53Å | |
| C0T | C0Q | sing | 1.54Å | 1.36Å | |
| C0G | C0A | sing | 1.46Å | 1.43Å | Aromatic |
| N04 | C0B | sing | 1.36Å | 1.35Å | Aromatic |
| C0A | C0B | doub | 1.41Å | 1.39Å | Aromatic |
| C0A | C0F | sing | 1.40Å | 1.42Å | Aromatic |
| C0B | N08 | sing | 1.33Å | 1.36Å | Aromatic |
| N08 | C0L | doub | 1.31Å | 1.33Å | Aromatic |
| C0F | N05 | sing | 1.38Å | 1.45Å | |
| C0F | N06 | doub | 1.33Å | 1.33Å | Aromatic |
| C0L | N06 | sing | 1.32Å | 1.34Å | Aromatic |
| C0N | H1 | sing | 1.09Å | 1.10Å | |
| C0N | H2 | sing | 1.09Å | 1.10Å | |
| C0N | H3 | sing | 1.09Å | 1.10Å | |
| C0O | H4 | sing | 1.08Å | 1.08Å | |
| C0C | H5 | sing | 1.08Å | 1.08Å | |
| C0U | H6 | sing | 1.09Å | 1.10Å | |
| C0U | H7 | sing | 1.09Å | 1.10Å | |
| C0U | H8 | sing | 1.09Å | 1.10Å | |
| C0R | H9 | sing | 1.08Å | 1.08Å | |
| N05 | H10 | sing | 0.97Å | 1.00Å | |
| N05 | H11 | sing | 0.97Å | 1.00Å | |
| C0L | H12 | sing | 1.08Å | 1.08Å | |
| C0K | H13 | sing | 1.09Å | 1.10Å | |
| C0I | H14 | sing | 1.09Å | 1.10Å | |
| C0I | H15 | sing | 1.09Å | 1.10Å | |
| C0Q | H16 | sing | 1.09Å | 1.10Å | |
| C0Q | H17 | sing | 1.09Å | 1.10Å | |
| C0T | H18 | sing | 1.09Å | 1.10Å | |
| C0T | H19 | sing | 1.09Å | 1.10Å | |
| C0M | H20 | sing | 1.09Å | 1.10Å | |
| C0M | H21 | sing | 1.09Å | 1.10Å | |
| C0V | H22 | sing | 1.09Å | 1.10Å | |
| C0V | H23 | sing | 1.09Å | 1.10Å | |
| C0V | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C0V | C0M | C0P | 111.9° | 109.5° |
| C0V | C0M | H20 | 108.8° | 109.5° |
| C0V | C0M | H21 | 108.9° | 109.5° |
| C0M | C0V | H22 | 109.5° | 109.5° |
| C0M | C0V | H23 | 109.5° | 109.5° |
| C0M | C0V | H24 | 109.4° | 109.5° |
| C0M | C0P | O03 | 119.0° | 120.0° |
| C0M | C0P | N07 | 123.1° | 120.0° |
| C0P | C0M | H20 | 108.9° | 109.5° |
| C0P | C0M | H21 | 108.8° | 109.4° |
| C0U | O02 | C0D | 119.1° | 117.0° |
| O02 | C0U | H6 | 109.5° | 109.5° |
| O02 | C0U | H7 | 109.5° | 109.5° |
| O02 | C0U | H8 | 109.5° | 109.5° |
| O02 | C0D | C0R | 116.5° | 120.0° |
| O02 | C0D | C0C | 124.0° | 119.9° |
| O03 | C0P | N07 | 117.9° | 120.0° |
| C0P | N07 | C0I | 127.9° | 125.6° |
| C0P | N07 | C0T | 125.2° | 125.7° |
| C0R | C0D | C0C | 119.5° | 120.1° |
| C0D | C0R | C0J | 120.1° | 119.9° |
| C0D | C0R | H9 | 120.0° | 120.1° |
| C0D | C0C | C0E | 120.4° | 120.2° |
| C0D | C0C | H5 | 119.8° | 119.9° |
| C0R | C0J | C0S | 118.9° | 120.2° |
| C0R | C0J | C0O | 121.0° | 119.8° |
| C0J | C0R | H9 | 120.0° | 120.0° |
| C0C | C0E | C0O | 119.4° | 120.2° |
| C0C | C0E | O01 | 122.2° | 119.9° |
| C0E | C0C | H5 | 119.8° | 119.9° |
| N07 | C0I | C0K | 105.2° | 104.9° |
| C0I | N07 | C0T | 106.9° | 108.7° |
| N07 | C0I | H14 | 110.5° | 110.3° |
| N07 | C0I | H15 | 110.5° | 110.4° |
| C0I | C0K | N04 | 112.4° | 111.0° |
| C0I | C0K | C0Q | 102.1° | 101.6° |
| C0I | C0K | H13 | 109.3° | 111.1° |
| C0K | C0I | H14 | 110.5° | 110.4° |
| C0K | C0I | H15 | 110.5° | 110.4° |
| N07 | C0T | C0Q | 107.9° | 107.3° |
| N07 | C0T | H18 | 109.9° | 109.9° |
| N07 | C0T | H19 | 109.9° | 110.0° |
| C0S | C0J | C0O | 120.1° | 120.1° |
| C0J | C0S | C0H | 174.9° | 179.9° |
| C0J | C0O | C0E | 119.6° | 119.8° |
| C0J | C0O | H4 | 120.2° | 120.1° |
| C0S | C0H | C0G | 177.8° | 180.0° |
| C0O | C0E | O01 | 118.4° | 119.9° |
| C0E | C0O | H4 | 120.2° | 120.1° |
| C0E | O01 | C0N | 117.0° | 117.0° |
| C0G | N09 | N04 | 108.2° | 109.8° |
| N09 | C0G | C0H | 124.5° | 126.3° |
| N09 | C0G | C0A | 109.3° | 107.3° |
| N09 | N04 | C0K | 125.3° | 125.3° |
| N09 | N04 | C0B | 110.8° | 109.5° |
| C0H | C0G | C0A | 126.3° | 126.4° |
| O01 | C0N | H1 | 109.5° | 109.5° |
| O01 | C0N | H2 | 109.5° | 109.5° |
| O01 | C0N | H3 | 109.5° | 109.5° |
| N04 | C0K | C0Q | 110.6° | 111.0° |
| C0K | N04 | C0B | 123.9° | 125.2° |
| N04 | C0K | H13 | 112.0° | 110.9° |
| C0K | C0Q | C0T | 104.8° | 102.9° |
| C0Q | C0K | H13 | 110.0° | 111.0° |
| C0K | C0Q | H16 | 110.6° | 110.7° |
| C0K | C0Q | H17 | 110.6° | 110.7° |
| C0T | C0Q | H16 | 110.6° | 110.7° |
| C0T | C0Q | H17 | 110.6° | 110.9° |
| C0Q | C0T | H18 | 109.9° | 109.9° |
| C0Q | C0T | H19 | 109.9° | 109.9° |
| C0G | C0A | C0B | 104.8° | 106.5° |
| C0G | C0A | C0F | 137.0° | 135.0° |
| N04 | C0B | C0A | 107.0° | 106.9° |
| N04 | C0B | N08 | 133.1° | 134.4° |
| C0B | C0A | C0F | 118.2° | 118.5° |
| C0A | C0B | N08 | 119.9° | 118.6° |
| C0A | C0F | N05 | 122.3° | 120.8° |
| C0A | C0F | N06 | 118.9° | 118.4° |
| C0B | N08 | C0L | 119.8° | 120.7° |
| N08 | C0L | N06 | 122.4° | 122.7° |
| N08 | C0L | H12 | 118.8° | 118.7° |
| N05 | C0F | N06 | 118.8° | 120.8° |
| C0F | N05 | H10 | 109.5° | 120.0° |
| C0F | N05 | H11 | 109.5° | 120.0° |
| C0F | N06 | C0L | 120.9° | 121.1° |
| N06 | C0L | H12 | 118.8° | 118.6° |
| H1 | C0N | H2 | 109.4° | 109.4° |
| H1 | C0N | H3 | 109.5° | 109.4° |
| H2 | C0N | H3 | 109.4° | 109.5° |
| H6 | C0U | H7 | 109.5° | 109.4° |
| H6 | C0U | H8 | 109.4° | 109.5° |
| H7 | C0U | H8 | 109.5° | 109.5° |
| H10 | N05 | H11 | 109.5° | 120.0° |
| H14 | C0I | H15 | 109.5° | 110.4° |
| H16 | C0Q | H17 | 109.5° | 110.6° |
| H18 | C0T | H19 | 109.5° | 109.9° |
| H20 | C0M | H21 | 109.5° | 109.4° |
| H22 | C0V | H23 | 109.5° | 109.5° |
| H22 | C0V | H24 | 109.5° | 109.5° |
| H23 | C0V | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C0V | C0M | C0P | H20 | 120.4° | 120.1° |
| C0V | C0M | C0P | H21 | 120.4° | 120.0° |
| C0V | C0M | C0P | O03 | 60.9° | 0.0° |
| C0V | C0M | C0P | N07 | 119.4° | 180.0° |
| C0V | C0M | H20 | H21 | 118.9° | 120.0° |
| C0M | C0V | H22 | H23 | 120.0° | 120.0° |
| C0M | C0V | H22 | H24 | 120.0° | 120.0° |
| C0M | C0V | H23 | H24 | 120.0° | 120.0° |
| C0M | C0P | O03 | N07 | 179.7° | 180.0° |
| C0M | C0P | N07 | C0I | 0.4° | 180.0° |
| C0M | C0P | N07 | C0T | 180.0° | 0.1° |
| C0P | C0M | H20 | H21 | 118.9° | 119.9° |
| C0P | C0M | C0V | H22 | 180.0° | 60.0° |
| C0P | C0M | C0V | H23 | 60.0° | 60.1° |
| C0P | C0M | C0V | H24 | 60.0° | 180.0° |
| C0U | O02 | C0D | C0R | 161.4° | 0.0° |
| C0U | O02 | C0D | C0C | 19.0° | 179.8° |
| O02 | C0U | H6 | H7 | 120.0° | 120.0° |
| O02 | C0U | H6 | H8 | 120.0° | 120.0° |
| O02 | C0U | H7 | H8 | 120.0° | 120.0° |
| O02 | C0D | C0R | C0C | 179.6° | 179.8° |
| O02 | C0D | C0R | C0J | 179.8° | 180.0° |
| O02 | C0D | C0C | C0E | 179.8° | 179.8° |
| O02 | C0D | C0C | H5 | 0.1° | 0.3° |
| C0D | O02 | C0U | H6 | 180.0° | 60.0° |
| C0D | O02 | C0U | H7 | 60.0° | 60.0° |
| C0D | O02 | C0U | H8 | 60.0° | 180.0° |
| O02 | C0D | C0R | H9 | 0.1° | 0.2° |
| O03 | C0P | N07 | C0I | 179.9° | 0.0° |
| O03 | C0P | N07 | C0T | 0.3° | 180.0° |
| O03 | C0P | C0M | H20 | 59.5° | 120.1° |
| O03 | C0P | C0M | H21 | 178.7° | 120.0° |
| C0P | N07 | C0I | C0T | 179.6° | 180.0° |
| C0P | N07 | C0I | C0K | 155.4° | 155.9° |
| C0P | N07 | C0T | C0Q | 176.0° | 179.0° |
| C0P | N07 | C0I | H14 | 85.3° | 85.3° |
| C0P | N07 | C0I | H15 | 36.1° | 37.0° |
| C0P | N07 | C0T | H18 | 56.2° | 59.6° |
| C0P | N07 | C0T | H19 | 64.3° | 61.6° |
| N07 | C0P | C0M | H20 | 120.3° | 59.9° |
| N07 | C0P | C0M | H21 | 1.0° | 60.0° |
| C0D | C0R | C0J | H9 | 180.0° | 179.8° |
| C0R | C0D | C0C | C0E | 0.3° | 0.0° |
| C0D | C0R | C0J | C0S | 179.9° | 179.9° |
| C0D | C0R | C0J | C0O | 0.1° | 0.5° |
| C0R | C0D | C0C | H5 | 179.7° | 180.0° |
| C0C | C0D | C0R | C0J | 0.2° | 0.2° |
| C0D | C0C | C0E | H5 | 180.0° | 180.0° |
| C0D | C0C | C0E | C0O | 0.2° | 0.0° |
| C0D | C0C | C0E | O01 | 179.2° | 179.7° |
| C0C | C0D | C0R | H9 | 179.7° | 180.0° |
| C0R | C0J | C0S | C0O | 179.8° | 179.6° |
| C0R | C0J | C0S | C0H | 175.0° | 35.6° |
| C0R | C0J | C0O | C0E | 0.0° | 0.5° |
| C0R | C0J | C0O | H4 | 180.0° | 179.5° |
| C0C | C0E | C0O | C0J | 0.1° | 0.2° |
| C0C | C0E | C0O | O01 | 179.4° | 179.8° |
| C0C | C0E | O01 | C0N | 22.9° | 179.7° |
| C0C | C0E | C0O | H4 | 179.9° | 179.7° |
| N07 | C0I | C0K | H14 | 119.3° | 118.8° |
| N07 | C0I | C0K | H15 | 119.3° | 118.9° |
| N07 | C0I | C0K | N04 | 82.6° | 155.0° |
| N07 | C0I | C0K | C0Q | 35.9° | 37.0° |
| C0I | N07 | C0T | C0Q | 3.7° | 1.1° |
| N07 | C0I | C0K | H13 | 152.4° | 81.1° |
| N07 | C0I | H14 | H15 | 122.0° | 122.3° |
| C0I | N07 | C0T | H18 | 123.4° | 120.4° |
| C0I | N07 | C0T | H19 | 116.1° | 118.4° |
| C0K | C0I | N07 | C0T | 24.2° | 24.1° |
| C0I | C0K | N04 | N09 | 21.1° | 53.7° |
| C0I | C0K | N04 | C0Q | 113.4° | 112.2° |
| C0I | C0K | N04 | H13 | 123.5° | 123.9° |
| C0I | C0K | C0Q | H13 | 116.0° | 118.1° |
| C0I | C0K | C0Q | C0T | 32.8° | 35.5° |
| C0I | C0K | N04 | C0B | 159.2° | 126.2° |
| C0K | C0I | H14 | H15 | 122.0° | 122.3° |
| C0I | C0K | C0Q | H16 | 86.5° | 153.9° |
| C0I | C0K | C0Q | H17 | 152.1° | 83.1° |
| N07 | C0T | C0Q | C0K | 19.4° | 22.2° |
| N07 | C0T | C0Q | H18 | 119.7° | 119.4° |
| N07 | C0T | C0Q | H19 | 119.8° | 119.6° |
| C0T | N07 | C0I | H14 | 95.1° | 94.7° |
| C0T | N07 | C0I | H15 | 143.5° | 143.0° |
| N07 | C0T | C0Q | H16 | 99.8° | 140.6° |
| N07 | C0T | C0Q | H17 | 138.7° | 96.3° |
| N07 | C0T | H18 | H19 | 120.7° | 121.2° |
| C0S | C0J | C0O | C0E | 179.8° | 180.0° |
| C0J | C0S | C0H | C0G | 40.7° | 129.9° |
| C0S | C0J | C0O | H4 | 0.2° | 0.1° |
| C0S | C0J | C0R | H9 | 0.1° | 0.2° |
| C0O | C0J | C0S | C0H | 4.8° | 143.9° |
| C0J | C0O | C0E | H4 | 180.0° | 179.9° |
| C0J | C0O | C0E | O01 | 179.3° | 180.0° |
| C0O | C0J | C0R | H9 | 179.9° | 179.8° |
| C0S | C0H | C0G | N09 | 59.4° | 165.8° |
| C0S | C0H | C0G | C0A | 120.7° | 14.5° |
| C0O | C0E | O01 | C0N | 157.7° | 0.1° |
| C0O | C0E | C0C | H5 | 179.8° | 179.9° |
| C0E | O01 | C0N | H1 | 180.0° | 179.9° |
| C0E | O01 | C0N | H2 | 60.0° | 60.0° |
| C0E | O01 | C0N | H3 | 60.0° | 60.1° |
| O01 | C0E | C0O | H4 | 0.7° | 0.0° |
| O01 | C0E | C0C | H5 | 0.8° | 0.3° |
| N09 | C0G | C0H | C0A | 179.9° | 179.7° |
| C0G | N09 | N04 | C0K | 180.0° | 180.0° |
| C0G | N09 | N04 | C0B | 0.2° | 0.1° |
| N09 | C0G | C0A | C0B | 0.3° | 0.2° |
| N09 | C0G | C0A | C0F | 180.0° | 179.7° |
| N04 | N09 | C0G | C0H | 179.6° | 179.9° |
| N09 | N04 | C0K | C0B | 179.7° | 179.9° |
| N09 | N04 | C0K | C0Q | 92.3° | 58.5° |
| N04 | N09 | C0G | C0A | 0.3° | 0.2° |
| N09 | N04 | C0B | C0A | 0.0° | 0.0° |
| N09 | N04 | C0B | N08 | 179.9° | 179.8° |
| N09 | N04 | C0K | H13 | 144.5° | 177.6° |
| C0H | C0G | C0A | C0B | 179.6° | 179.9° |
| C0H | C0G | C0A | C0F | 0.1° | 0.0° |
| O01 | C0N | H1 | H2 | 120.0° | 120.0° |
| O01 | C0N | H1 | H3 | 120.0° | 120.0° |
| O01 | C0N | H2 | H3 | 120.0° | 120.1° |
| N04 | C0K | C0Q | H13 | 124.3° | 123.8° |
| N04 | C0K | C0Q | C0T | 87.0° | 153.5° |
| C0K | N04 | C0B | C0A | 179.8° | 179.9° |
| C0K | N04 | C0B | N08 | 0.4° | 0.1° |
| N04 | C0K | C0I | H14 | 158.1° | 36.2° |
| N04 | C0K | C0I | H15 | 36.7° | 86.1° |
| N04 | C0K | C0Q | H16 | 153.8° | 88.1° |
| N04 | C0K | C0Q | H17 | 32.3° | 35.0° |
| C0K | C0Q | C0T | H16 | 119.3° | 118.4° |
| C0K | C0Q | C0T | H17 | 119.3° | 118.4° |
| C0Q | C0K | N04 | C0B | 87.4° | 121.6° |
| C0Q | C0K | C0I | H14 | 83.4° | 81.8° |
| C0Q | C0K | C0I | H15 | 155.2° | 155.9° |
| C0K | C0Q | H16 | H17 | 122.1° | 123.1° |
| C0K | C0Q | C0T | H18 | 100.3° | 97.2° |
| C0K | C0Q | C0T | H19 | 139.2° | 141.7° |
| C0T | C0Q | C0K | H13 | 148.7° | 82.6° |
| C0T | C0Q | H16 | H17 | 122.2° | 123.3° |
| C0Q | C0T | H18 | H19 | 120.7° | 121.0° |
| C0G | C0A | C0B | N04 | 0.2° | 0.2° |
| C0G | C0A | C0B | C0F | 179.7° | 180.0° |
| C0G | C0A | C0B | N08 | 179.7° | 180.0° |
| C0G | C0A | C0F | N05 | 0.5° | 0.1° |
| C0G | C0A | C0F | N06 | 179.6° | 180.0° |
| N04 | C0B | C0A | N08 | 179.9° | 179.8° |
| N04 | C0B | C0A | C0F | 179.9° | 179.8° |
| N04 | C0B | N08 | C0L | 179.8° | 179.8° |
| C0B | N04 | C0K | H13 | 35.8° | 2.3° |
| C0A | C0B | N08 | C0L | 0.0° | 0.1° |
| C0B | C0A | C0F | N05 | 179.9° | 180.0° |
| C0B | C0A | C0F | N06 | 0.0° | 0.0° |
| C0F | C0A | C0B | N08 | 0.0° | 0.0° |
| C0A | C0F | N05 | N06 | 179.9° | 179.9° |
| C0A | C0F | N06 | C0L | 0.1° | 0.1° |
| C0A | C0F | N05 | H10 | 179.8° | 0.1° |
| C0A | C0F | N05 | H11 | 60.1° | 180.0° |
| C0B | N08 | C0L | N06 | 0.1° | 0.0° |
| C0B | N08 | C0L | H12 | 179.9° | 180.0° |
| N08 | C0L | N06 | C0F | 0.1° | 0.0° |
| N08 | C0L | N06 | H12 | 180.0° | 180.0° |
| N05 | C0F | N06 | C0L | 179.9° | 180.0° |
| C0F | N05 | H10 | H11 | 120.0° | 179.9° |
| N06 | C0F | N05 | H10 | 0.0° | 180.0° |
| N06 | C0F | N05 | H11 | 120.0° | 0.1° |
| C0F | N06 | C0L | H12 | 179.9° | 179.9° |
| H1 | C0N | H2 | H3 | 120.0° | 119.9° |
| H6 | C0U | H7 | H8 | 120.0° | 120.0° |
| H13 | C0K | C0I | H14 | 33.1° | 160.1° |
| H13 | C0K | C0I | H15 | 88.3° | 37.8° |
| H13 | C0K | C0Q | H16 | 29.5° | 35.8° |
| H13 | C0K | C0Q | H17 | 92.0° | 158.8° |
| H16 | C0Q | C0T | H18 | 140.4° | 21.1° |
| H16 | C0Q | C0T | H19 | 19.9° | 99.9° |
| H17 | C0Q | C0T | H18 | 18.9° | 144.3° |
| H17 | C0Q | C0T | H19 | 101.6° | 23.3° |
| H20 | C0M | C0V | H22 | 59.6° | 180.0° |
| H20 | C0M | C0V | H23 | 60.4° | 60.0° |
| H20 | C0M | C0V | H24 | 179.6° | 60.0° |
| H21 | C0M | C0V | H22 | 59.6° | 60.0° |
| H21 | C0M | C0V | H23 | 179.6° | 180.0° |
| H21 | C0M | C0V | H24 | 60.4° | 60.0° |
| H22 | C0V | H23 | H24 | 120.0° | 120.0° |
