A1EPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | N03 | sing | 1.47Å | 1.48Å | |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C08 | N03 | sing | 1.47Å | 1.45Å | |
| C08 | C07 | sing | 1.50Å | 1.51Å | |
| N03 | S02 | sing | 1.66Å | 1.71Å | |
| C05 | C06 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.38Å | 1.33Å | Aromatic |
| C07 | C09 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C28 | C22 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | S29 | sing | 1.76Å | 1.66Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.53Å | |
| C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.45Å | Aromatic |
| S29 | C20 | sing | 1.76Å | 1.68Å | Aromatic |
| N21 | C20 | doub | 1.29Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.38Å | 1.46Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N19 | N18 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | sing | 1.48Å | 1.53Å | |
| C16 | C31 | doub | 1.40Å | 1.39Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.46Å | |
| C13 | S02 | sing | 1.76Å | 1.82Å | |
| C13 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O30 | doub | 1.22Å | 1.18Å | |
| S02 | O33 | doub | 1.42Å | 1.46Å | |
| S02 | O01 | doub | 1.42Å | 1.46Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C32 | H20 | sing | 1.08Å | 1.08Å | |
| N18 | H21 | sing | 0.97Å | 1.00Å | |
| N19 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C04 | C05 | 112.8° | 107.9° |
| C04 | N03 | C08 | 111.1° | 117.3° |
| C04 | N03 | S02 | 120.0° | 121.3° |
| N03 | C04 | H1 | 108.7° | 109.8° |
| N03 | C04 | H2 | 108.6° | 109.8° |
| C04 | C05 | C06 | 113.0° | 110.8° |
| C05 | C04 | H1 | 108.6° | 109.8° |
| C05 | C04 | H2 | 108.6° | 109.7° |
| C04 | C05 | H3 | 108.6° | 109.2° |
| C04 | C05 | H4 | 108.6° | 109.2° |
| N03 | C08 | C07 | 112.9° | 109.9° |
| C08 | N03 | S02 | 120.1° | 121.3° |
| N03 | C08 | H5 | 108.6° | 109.5° |
| N03 | C08 | H6 | 108.6° | 109.5° |
| C08 | C07 | C06 | 119.9° | 122.3° |
| C08 | C07 | C09 | 120.0° | 117.8° |
| C07 | C08 | H5 | 108.6° | 109.3° |
| C07 | C08 | H6 | 108.6° | 109.2° |
| N03 | S02 | C13 | 110.2° | 107.2° |
| N03 | S02 | O33 | 111.3° | 106.4° |
| N03 | S02 | O01 | 111.3° | 106.4° |
| C05 | C06 | C07 | 120.0° | 122.8° |
| C05 | C06 | C12 | 117.6° | 117.6° |
| C06 | C05 | H3 | 108.6° | 109.1° |
| C06 | C05 | H4 | 108.6° | 109.2° |
| C06 | C07 | C09 | 120.0° | 119.8° |
| C07 | C06 | C12 | 120.0° | 119.5° |
| C07 | C09 | C10 | 120.0° | 120.5° |
| C07 | C09 | H7 | 120.0° | 119.8° |
| C06 | C12 | C11 | 120.1° | 120.6° |
| C06 | C12 | H10 | 119.9° | 119.7° |
| C09 | C10 | C11 | 120.0° | 119.7° |
| C10 | C09 | H7 | 120.0° | 119.7° |
| C09 | C10 | H8 | 120.0° | 120.2° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.1° | 120.2° |
| C27 | C26 | H17 | 120.0° | 120.0° |
| C26 | C27 | H18 | 120.0° | 119.9° |
| C26 | C25 | C23 | 119.9° | 120.6° |
| C26 | C25 | H16 | 120.0° | 119.7° |
| C25 | C26 | H17 | 119.9° | 120.0° |
| C27 | C28 | C22 | 120.0° | 120.5° |
| C27 | C28 | S29 | 133.8° | 131.2° |
| C28 | C27 | H18 | 120.0° | 119.9° |
| C25 | C23 | C24 | 120.0° | 119.8° |
| C25 | C23 | C22 | 120.0° | 120.4° |
| C23 | C25 | H16 | 120.0° | 119.7° |
| C22 | C28 | S29 | 106.1° | 108.4° |
| C28 | C22 | C23 | 119.9° | 118.3° |
| C28 | C22 | N21 | 116.3° | 112.9° |
| C28 | S29 | C20 | 98.4° | 90.5° |
| C24 | C23 | C22 | 120.0° | 119.8° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C23 | C24 | H14 | 109.5° | 109.4° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C22 | N21 | 123.8° | 128.7° |
| C22 | N21 | C20 | 109.9° | 117.8° |
| S29 | C20 | N21 | 109.3° | 110.4° |
| S29 | C20 | N19 | 125.3° | 124.8° |
| N21 | C20 | N19 | 125.3° | 124.8° |
| C20 | N19 | N18 | 120.1° | 120.0° |
| C20 | N19 | H22 | 106.8° | 119.9° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C15 | C14 | H11 | 120.0° | 119.9° |
| C14 | C15 | H12 | 120.0° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | C31 | 120.0° | 119.7° |
| C16 | C15 | H12 | 120.0° | 120.1° |
| C14 | C13 | S02 | 120.0° | 119.8° |
| C14 | C13 | C32 | 120.0° | 120.3° |
| C13 | C14 | H11 | 120.0° | 119.9° |
| N19 | N18 | C17 | 119.9° | 120.0° |
| N19 | N18 | H21 | 120.1° | 120.0° |
| N18 | N19 | H22 | 106.7° | 120.0° |
| C17 | C16 | C31 | 120.0° | 120.2° |
| C16 | C17 | N18 | 120.0° | 120.0° |
| C16 | C17 | O30 | 119.9° | 120.0° |
| C16 | C31 | C32 | 120.1° | 119.8° |
| C16 | C31 | H19 | 120.0° | 120.1° |
| N18 | C17 | O30 | 120.0° | 120.0° |
| C17 | N18 | H21 | 120.0° | 120.0° |
| S02 | C13 | C32 | 120.0° | 119.9° |
| C13 | S02 | O33 | 111.3° | 106.4° |
| C13 | S02 | O01 | 111.2° | 106.4° |
| C13 | C32 | C31 | 120.0° | 120.2° |
| C13 | C32 | H20 | 120.0° | 119.9° |
| O33 | S02 | O01 | 101.2° | 123.2° |
| C32 | C31 | H19 | 120.0° | 120.1° |
| C31 | C32 | H20 | 120.0° | 119.9° |
| C12 | C11 | C10 | 119.9° | 119.8° |
| C12 | C11 | H9 | 120.1° | 120.1° |
| C11 | C12 | H10 | 120.0° | 119.7° |
| C11 | C10 | H8 | 120.0° | 120.1° |
| C10 | C11 | H9 | 120.0° | 120.1° |
| H1 | C04 | H2 | 109.5° | 109.8° |
| H3 | C05 | H4 | 109.5° | 109.2° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H13 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C04 | C05 | H1 | 120.5° | 119.6° |
| N03 | C04 | C05 | H2 | 120.5° | 119.6° |
| C04 | N03 | C08 | S02 | 147.5° | 179.8° |
| C04 | N03 | C08 | C07 | 56.7° | 44.1° |
| N03 | C04 | C05 | C06 | 16.5° | 47.5° |
| C04 | N03 | S02 | C13 | 33.7° | 90.0° |
| C04 | N03 | S02 | O33 | 157.7° | 23.5° |
| C04 | N03 | S02 | O01 | 90.2° | 156.5° |
| N03 | C04 | H1 | H2 | 118.5° | 120.8° |
| N03 | C04 | C05 | H3 | 137.0° | 167.8° |
| N03 | C04 | C05 | H4 | 104.1° | 72.9° |
| C04 | N03 | C08 | H5 | 177.2° | 164.2° |
| C04 | N03 | C08 | H6 | 63.8° | 75.9° |
| C05 | C04 | N03 | C08 | 55.1° | 64.0° |
| C05 | C04 | N03 | S02 | 92.4° | 115.8° |
| C04 | C05 | C06 | H3 | 120.5° | 120.3° |
| C04 | C05 | C06 | H4 | 120.5° | 120.4° |
| C04 | C05 | C06 | C07 | 22.3° | 20.2° |
| C04 | C05 | C06 | C12 | 175.5° | 159.9° |
| C05 | C04 | H1 | H2 | 118.5° | 120.7° |
| C04 | C05 | H3 | H4 | 118.4° | 119.4° |
| N03 | C08 | C07 | H5 | 120.5° | 120.2° |
| N03 | C08 | C07 | H6 | 120.5° | 120.1° |
| N03 | C08 | C07 | C06 | 17.5° | 11.3° |
| N03 | C08 | C07 | C09 | 158.2° | 169.3° |
| C08 | N03 | S02 | C13 | 178.3° | 90.3° |
| C08 | N03 | S02 | O33 | 57.7° | 156.2° |
| C08 | N03 | S02 | O01 | 54.4° | 23.3° |
| C08 | N03 | C04 | H1 | 65.4° | 55.6° |
| C08 | N03 | C04 | H2 | 175.6° | 176.4° |
| N03 | C08 | H5 | H6 | 118.4° | 120.0° |
| C07 | C08 | N03 | S02 | 90.8° | 135.7° |
| C08 | C07 | C06 | C05 | 22.3° | 1.3° |
| C08 | C07 | C06 | C09 | 175.7° | 179.4° |
| C08 | C07 | C06 | C12 | 175.9° | 178.8° |
| C08 | C07 | C09 | C10 | 175.9° | 179.1° |
| C07 | C08 | H5 | H6 | 118.4° | 119.6° |
| C08 | C07 | C09 | H7 | 4.2° | 1.0° |
| N03 | S02 | C13 | C14 | 54.5° | 89.7° |
| N03 | S02 | C13 | O33 | 124.0° | 113.5° |
| N03 | S02 | C13 | O01 | 124.0° | 113.6° |
| N03 | S02 | C13 | C32 | 127.0° | 90.0° |
| N03 | S02 | O33 | O01 | 118.3° | 123.0° |
| S02 | N03 | C04 | H1 | 147.1° | 124.6° |
| S02 | N03 | C04 | H2 | 28.1° | 3.8° |
| S02 | N03 | C08 | H5 | 29.7° | 15.5° |
| S02 | N03 | C08 | H6 | 148.7° | 104.4° |
| C05 | C06 | C07 | C12 | 161.8° | 179.8° |
| C05 | C06 | C07 | C09 | 162.0° | 179.2° |
| C05 | C06 | C12 | C11 | 162.4° | 179.5° |
| C06 | C05 | C04 | H1 | 104.0° | 72.1° |
| C06 | C05 | C04 | H2 | 137.0° | 167.1° |
| C06 | C05 | H3 | H4 | 118.4° | 119.3° |
| C05 | C06 | C12 | H10 | 17.5° | 0.5° |
| C06 | C07 | C09 | C10 | 0.1° | 0.4° |
| C07 | C06 | C12 | C11 | 0.2° | 0.4° |
| C07 | C06 | C05 | H3 | 98.3° | 140.5° |
| C07 | C06 | C05 | H4 | 142.8° | 100.2° |
| C06 | C07 | C08 | H5 | 138.0° | 131.5° |
| C06 | C07 | C08 | H6 | 103.0° | 108.9° |
| C06 | C07 | C09 | H7 | 179.9° | 179.5° |
| C07 | C06 | C12 | H10 | 179.8° | 179.7° |
| C09 | C07 | C06 | C12 | 0.2° | 0.6° |
| C07 | C09 | C10 | H7 | 180.0° | 179.9° |
| C07 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | C07 | C08 | H5 | 37.7° | 49.1° |
| C09 | C07 | C08 | H6 | 81.3° | 70.6° |
| C07 | C09 | C10 | H8 | 179.8° | 180.0° |
| C06 | C12 | C11 | H10 | 180.0° | 179.9° |
| C06 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C06 | C05 | H3 | 64.0° | 39.6° |
| C12 | C06 | C05 | H4 | 55.0° | 79.7° |
| C06 | C12 | C11 | H9 | 179.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C09 | C10 | C11 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | H9 | 179.8° | 179.8° |
| C27 | C26 | C25 | H17 | 180.0° | 180.0° |
| C26 | C27 | C28 | H18 | 180.0° | 180.0° |
| C27 | C26 | C25 | C23 | 0.0° | 0.0° |
| C26 | C27 | C28 | C22 | 0.0° | 0.0° |
| C26 | C27 | C28 | S29 | 177.2° | 179.7° |
| C27 | C26 | C25 | H16 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.0° |
| C26 | C25 | C23 | H16 | 180.0° | 179.9° |
| C26 | C25 | C23 | C24 | 177.6° | 180.0° |
| C26 | C25 | C23 | C22 | 0.1° | 0.0° |
| C25 | C26 | C27 | H18 | 180.0° | 180.0° |
| C27 | C28 | C22 | S29 | 177.9° | 179.7° |
| C27 | C28 | C22 | C23 | 0.1° | 0.0° |
| C27 | C28 | C22 | N21 | 177.9° | 180.0° |
| C27 | C28 | S29 | C20 | 177.5° | 180.0° |
| C28 | C27 | C26 | H17 | 180.0° | 180.0° |
| C25 | C23 | C22 | C28 | 0.1° | 0.0° |
| C25 | C23 | C24 | C22 | 177.6° | 180.0° |
| C25 | C23 | C22 | N21 | 177.7° | 180.0° |
| C25 | C23 | C24 | H13 | 88.8° | 90.0° |
| C25 | C23 | C24 | H14 | 151.2° | 30.0° |
| C25 | C23 | C24 | H15 | 31.2° | 150.0° |
| C23 | C25 | C26 | H17 | 180.0° | 180.0° |
| C28 | C22 | C23 | C24 | 177.6° | 180.0° |
| C28 | C22 | C23 | N21 | 177.8° | 180.0° |
| C22 | C28 | S29 | C20 | 0.1° | 0.3° |
| C28 | C22 | N21 | C20 | 0.1° | 0.0° |
| C22 | C28 | C27 | H18 | 180.0° | 180.0° |
| S29 | C28 | C22 | C23 | 177.9° | 179.7° |
| S29 | C28 | C22 | N21 | 0.0° | 0.3° |
| C28 | S29 | C20 | N21 | 0.1° | 0.3° |
| C28 | S29 | C20 | N19 | 176.9° | 179.9° |
| S29 | C28 | C27 | H18 | 2.8° | 0.3° |
| C24 | C23 | C22 | N21 | 4.7° | 0.0° |
| C23 | C24 | H13 | H14 | 120.0° | 120.0° |
| C23 | C24 | H13 | H15 | 120.0° | 120.0° |
| C23 | C24 | H14 | H15 | 120.0° | 120.0° |
| C24 | C23 | C25 | H16 | 2.4° | 0.0° |
| C23 | C22 | N21 | C20 | 177.9° | 180.0° |
| C22 | C23 | C24 | H13 | 88.8° | 90.0° |
| C22 | C23 | C24 | H14 | 31.2° | 150.0° |
| C22 | C23 | C24 | H15 | 151.2° | 30.0° |
| C22 | C23 | C25 | H16 | 180.0° | 180.0° |
| C22 | N21 | C20 | S29 | 0.1° | 0.2° |
| C22 | N21 | C20 | N19 | 176.9° | 180.0° |
| S29 | C20 | N21 | N19 | 177.0° | 179.7° |
| S29 | C20 | N19 | N18 | 3.6° | 0.3° |
| S29 | C20 | N19 | H22 | 125.1° | 179.7° |
| N21 | C20 | N19 | N18 | 179.8° | 180.0° |
| N21 | C20 | N19 | H22 | 58.4° | 0.0° |
| C20 | N19 | N18 | H22 | 121.5° | 180.0° |
| C20 | N19 | N18 | C17 | 179.1° | 180.0° |
| C20 | N19 | N18 | H21 | 0.9° | 0.0° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 178.5° | 179.9° |
| C14 | C15 | C16 | C31 | 0.0° | 0.0° |
| C15 | C14 | C13 | S02 | 178.4° | 180.0° |
| C15 | C14 | C13 | C32 | 0.1° | 0.2° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C31 | 178.5° | 179.9° |
| C15 | C16 | C17 | N18 | 0.0° | 180.0° |
| C15 | C16 | C17 | O30 | 178.2° | 0.1° |
| C15 | C16 | C31 | C32 | 0.1° | 0.2° |
| C16 | C15 | C14 | H11 | 179.9° | 179.9° |
| C15 | C16 | C31 | H19 | 179.9° | 180.0° |
| C14 | C13 | S02 | C32 | 178.5° | 179.7° |
| C14 | C13 | S02 | O33 | 178.5° | 23.8° |
| C14 | C13 | S02 | O01 | 69.4° | 156.7° |
| C14 | C13 | C32 | C31 | 0.0° | 0.5° |
| C13 | C14 | C15 | H12 | 179.9° | 179.9° |
| C14 | C13 | C32 | H20 | 180.0° | 179.8° |
| N19 | N18 | C17 | C16 | 176.7° | 179.9° |
| N19 | N18 | C17 | H21 | 180.0° | 180.0° |
| N19 | N18 | C17 | O30 | 1.5° | 0.0° |
| C16 | C17 | N18 | O30 | 178.2° | 179.9° |
| C17 | C16 | C31 | C32 | 178.4° | 179.7° |
| C17 | C16 | C15 | H12 | 1.5° | 0.1° |
| C17 | C16 | C31 | H19 | 1.6° | 0.1° |
| C16 | C17 | N18 | H21 | 3.4° | 0.1° |
| C31 | C16 | C17 | N18 | 178.5° | 0.1° |
| C16 | C31 | C32 | C13 | 0.1° | 0.4° |
| C31 | C16 | C17 | O30 | 3.3° | 180.0° |
| C16 | C31 | C32 | H19 | 180.0° | 179.8° |
| C31 | C16 | C15 | H12 | 180.0° | 180.0° |
| C16 | C31 | C32 | H20 | 179.9° | 179.8° |
| C17 | N18 | N19 | H22 | 59.4° | 0.0° |
| C13 | S02 | O33 | O01 | 118.3° | 122.9° |
| S02 | C13 | C32 | C31 | 178.5° | 179.8° |
| S02 | C13 | C14 | H11 | 1.6° | 0.1° |
| S02 | C13 | C32 | H20 | 1.5° | 0.0° |
| C32 | C13 | S02 | O33 | 3.0° | 156.4° |
| C32 | C13 | S02 | O01 | 109.0° | 23.5° |
| C13 | C32 | C31 | H20 | 180.0° | 179.8° |
| C32 | C13 | C14 | H11 | 179.9° | 179.8° |
| C13 | C32 | C31 | H19 | 179.9° | 179.7° |
| O30 | C17 | N18 | H21 | 178.4° | 180.0° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 179.8° | 179.7° |
| C11 | C10 | C09 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | H10 | 179.7° | 179.9° |
| H1 | C04 | C05 | H3 | 16.5° | 48.1° |
| H1 | C04 | C05 | H4 | 135.4° | 167.5° |
| H2 | C04 | C05 | H3 | 102.5° | 72.7° |
| H2 | C04 | C05 | H4 | 16.5° | 46.7° |
| H7 | C09 | C10 | H8 | 0.2° | 0.0° |
| H8 | C10 | C11 | H9 | 0.2° | 0.2° |
| H9 | C11 | C12 | H10 | 0.3° | 0.1° |
| H11 | C14 | C15 | H12 | 0.1° | 0.0° |
| H13 | C24 | H14 | H15 | 120.0° | 120.0° |
| H16 | C25 | C26 | H17 | 0.0° | 0.1° |
| H17 | C26 | C27 | H18 | 0.0° | 0.0° |
| H19 | C31 | C32 | H20 | 0.1° | 0.0° |
| H21 | N18 | N19 | H22 | 120.6° | 180.0° |
